Gaussian 09 GINC-KIMIK2066 CBGUSER 000071044 EM64L-G09RevD.01 8-Jun-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 252.18339999999984 0 1 AuxInfo=1/0/N:9,10,19,20,15,17,16,18,11,13,12,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s4;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32242.inp" -scrdir="/scratch/" chk=000071044.chk nprocshared=4 mem=3GB #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 000071044 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 14 14 12 12 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 0 0 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 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 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 6 4 5 9 6 10 7 8 11 13 12 14 21 22 23 24 25 26 15 27 16 28 17 29 18 30 19 31 20 32 19 33 20 34 35 36 1.2294 1.2297 1.4004 1.3891 1.4531 1.3887 1.4587 1.4699 1.4723 1.3872 1.387 1.3859 1.3858 1.094 1.0938 1.0933 1.0939 1.0932 1.0939 1.3949 1.0865 1.3949 1.0864 1.3949 1.0863 1.3948 1.0864 1.3948 1.086 1.3947 1.0861 1.3949 1.086 1.395 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 1 1 3 2 2 4 5 5 11 6 6 12 3 3 3 21 21 22 4 4 4 24 24 25 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 5 9 9 6 10 10 3 7 7 4 8 8 11 13 13 12 14 14 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 122.2305 113.6922 124.0761 117.9903 113.812 128.1082 125.41 116.761 117.8289 125.5426 117.0854 117.3721 119.4499 119.4324 121.1178 119.3611 119.3431 121.2958 109.429 109.3167 110.4591 109.7907 108.9513 108.8804 108.3951 109.4213 111.3815 108.6918 109.5954 109.3092 119.4411 121.0513 119.5075 119.3557 121.0851 119.5592 119.4443 121.0886 119.4666 119.3518 121.0755 119.5727 119.9982 120.0019 119.9999 119.9934 119.9924 120.0141 119.996 120.0037 120.0003 119.9987 120.0035 119.9978 120.0026 119.9969 120.0004 120.0046 119.9986 119.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 6 6 6 1 1 3 3 2 2 4 4 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 10 6 10 1 7 1 7 21 22 23 21 22 23 2 8 2 8 24 25 26 24 25 26 11 13 11 13 12 14 12 14 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 89.9912 -93.1698 -90.3981 86.4409 179.556 -0.3092 -0.0136 -179.8788 58.1963 -62.0744 178.1403 -122.2012 117.5281 -2.2573 -3.6759 176.3127 -179.9999 -0.0114 -106.6653 134.9517 13.9829 69.7869 -48.5962 -169.565 -89.8886 90.1332 89.9884 -89.9898 -90.0056 89.9971 90.0049 -89.9925 -179.9833 0.1182 -0.0055 -179.904 179.989 -0.2792 0.0111 179.7429 -179.9896 -0.0434 0.0077 179.9539 179.9985 0.0264 0.0012 -179.9709 0.0004 179.9982 179.9004 -0.1018 -0.0073 179.968 -179.9543 0.021 -0.0116 179.9725 -179.7478 0.2363 -0.0105 -179.9869 179.962 -0.0143 -0.0009 179.9893 -179.9988 -0.0085 -0.002 179.9898 -179.9772 0.0145 0.0066 -179.9836 -179.9775 0.0323 0.0109 -179.9808 179.9873 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11628 NPrTT= 59808 LenC2= 10563 LenP2D= 34440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.54D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00355 0.00893 0.01068 0.01201 0.01372 0.01772 0.01901 0.01981 0.02051 0.02154 0.02155 0.02157 0.02157 0.02157 0.02159 0.02161 0.02164 0.02186 0.02194 0.02211 0.02226 0.02239 0.02251 0.02286 0.02480 0.02734 0.04137 0.04976 0.07483 0.07519 0.07644 0.07869 0.15230 0.15897 0.15925 0.15955 0.15997 0.15998 0.15998 0.16000 0.16002 0.16006 0.16034 0.16077 0.16080 0.16212 0.16468 0.16578 0.21970 0.21993 0.22002 0.22026 0.23300 0.23517 0.23545 0.23756 0.24507 0.24853 0.24948 0.25440 0.26120 0.27052 0.32043 0.34238 0.34371 0.34394 0.34448 0.34492 0.34770 0.35077 0.35230 0.35234 0.35256 0.35265 0.35267 0.35270 0.35274 0.35281 0.35374 0.35779 0.35875 0.37930 0.38154 0.40403 0.42397 0.42419 0.42945 0.43257 0.45876 0.46462 0.46478 0.46497 0.46739 0.47226 0.47521 0.47752 0.47931 0.49859 0.56730 0.89618 0.91035 RFO step: Lambda=-3.80772713D-07. 1 2 3 0.00157993 0.00000250 0.00000000 0.00000161 0.00000059 0.00000059 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 2.39806 2.39890 2.68112 2.65631 2.78840 2.65782 2.79616 2.84566 2.84504 2.68024 2.68147 2.68286 2.68051 2.08306 2.09173 2.07926 2.08928 2.07721 2.08870 2.66712 2.06965 2.66819 2.07117 2.66895 2.06921 2.66549 2.06907 2.67400 2.07023 2.67262 2.07007 2.67380 2.07037 2.67484 2.06988 2.07082 2.07045 2.11274 2.03905 2.11796 2.04555 1.99932 2.21218 2.09888 2.12313 2.06118 2.11086 2.11628 2.05561 2.05582 2.13612 2.08720 2.13581 2.05665 2.08547 1.90579 1.93742 1.87484 1.91924 1.92520 1.90098 1.90584 1.92228 1.93443 1.89700 1.89788 1.90586 2.09927 2.07472 2.10906 2.09629 2.09460 2.09165 2.09374 2.09442 2.09401 2.09905 2.07381 2.11021 2.09493 2.09230 2.09587 2.09746 2.08987 2.09583 2.09955 2.08717 2.09640 2.09578 2.09208 2.09527 2.09109 2.09603 2.09592 2.09178 2.09550 2.09582 1.99095 -1.37754 -1.32380 1.59090 2.84955 -0.29095 -0.11102 3.03166 1.11941 -0.99934 -3.07589 -2.19589 1.96855 -0.10801 0.04169 -3.06873 -2.84169 0.33108 -0.75008 -2.83193 1.34027 2.13914 0.05730 -2.05369 -0.72309 2.32158 2.41739 -0.82112 -2.32305 0.70789 0.78726 -2.46498 3.08383 -0.04003 0.03634 -3.08751 -3.06346 0.02955 -0.02047 3.07253 3.04841 -0.05427 0.01923 -3.08345 -3.06929 0.05648 -0.03505 3.09072 -0.02330 3.13257 3.10020 -0.02711 0.00804 -3.12526 3.11079 -0.02252 -0.00837 3.12157 -3.10139 0.02855 0.02357 -3.12901 -3.10187 0.02874 -0.00570 -3.12920 3.12158 -0.00192 -0.01970 3.13546 3.11358 -0.01445 0.02155 -3.13814 -3.10834 0.01517 0.00391 3.13193 -3.12668 0.00134 0.00013 -0.00002 0.00003 -0.00016 -0.00003 0.00000 0.00003 0.00002 0.00010 0.00006 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00011 0.00001 0.00010 -0.00002 -0.00003 0.00005 0.00007 0.00005 -0.00012 0.00007 -0.00005 -0.00002 -0.00005 0.00006 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00004 0.00000 0.00005 0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 0.00004 0.00005 0.00000 -0.00002 0.00005 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00007 0.00009 0.00000 0.00007 -0.00003 0.00002 0.00004 0.00003 0.00001 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00018 0.00006 0.00007 -0.00008 0.00014 0.00005 0.00005 0.00004 -0.00009 -0.00005 0.00003 0.00003 0.00004 -0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00004 -0.00007 0.00004 0.00006 0.00005 0.00006 -0.00001 -0.00001 -0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00028 -0.00058 -0.00005 -0.00019 -0.00045 0.00016 -0.00009 0.00054 0.00062 0.00057 0.00017 0.00025 0.00021 0.00066 0.00021 0.00006 -0.00039 -0.00112 -0.00119 -0.00117 -0.00056 -0.00062 -0.00060 -0.00047 -0.00047 -0.00021 -0.00021 0.00045 0.00021 0.00090 0.00066 -0.00009 -0.00009 -0.00009 -0.00008 0.00005 0.00016 0.00005 0.00016 -0.00013 -0.00009 0.00011 0.00014 0.00012 0.00015 -0.00011 -0.00008 0.00004 0.00005 0.00004 0.00005 -0.00005 -0.00002 -0.00009 -0.00006 0.00003 0.00003 -0.00008 -0.00008 0.00005 0.00004 0.00002 0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 -0.00007 -0.00003 -0.00007 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00007 -0.00004 0.00014 -0.00041 -0.00008 -0.00016 0.00016 0.00024 0.00034 0.00007 -0.00005 -0.00007 0.00000 -0.00001 0.00002 0.00001 -0.00010 0.00005 0.00001 0.00004 0.00001 0.00006 0.00004 0.00005 0.00000 0.00006 0.00001 0.00002 0.00001 0.00005 0.00000 0.00007 0.00000 0.00003 0.00002 0.00001 0.00001 0.00020 -0.00024 0.00010 0.00015 -0.00001 0.00021 -0.00008 -0.00010 0.00018 0.00042 -0.00009 -0.00029 -0.00051 0.00064 -0.00008 -0.00012 0.00002 0.00007 -0.00019 0.00025 0.00006 0.00025 -0.00029 -0.00010 -0.00037 -0.00023 0.00022 0.00010 0.00020 0.00009 0.00008 -0.00007 -0.00002 0.00002 0.00003 -0.00005 0.00003 0.00020 -0.00023 -0.00006 0.00019 -0.00013 -0.00002 -0.00002 0.00005 -0.00005 0.00000 0.00005 0.00004 0.00001 -0.00005 0.00002 -0.00003 0.00001 -0.00005 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00196 -0.00045 -0.00159 -0.00008 0.00147 0.00159 0.00112 0.00124 -0.00338 -0.00374 -0.00380 -0.00300 -0.00335 -0.00342 0.00091 -0.00056 -0.00078 -0.00225 0.00110 0.00135 0.00125 0.00278 0.00302 0.00293 -0.00012 0.00057 -0.00024 0.00045 -0.00018 -0.00049 0.00131 0.00100 0.00062 0.00089 -0.00009 0.00018 -0.00082 -0.00102 -0.00014 -0.00034 -0.00045 -0.00056 -0.00013 -0.00024 0.00048 0.00024 0.00016 -0.00007 0.00032 0.00015 0.00004 -0.00012 0.00004 0.00007 0.00016 0.00018 0.00014 0.00008 0.00033 0.00027 -0.00012 -0.00001 0.00012 0.00023 -0.00031 -0.00042 -0.00015 -0.00026 0.00001 -0.00008 -0.00002 -0.00010 0.00009 0.00020 0.00015 0.00026 0.00003 0.00011 -0.00008 0.00000 0.00013 -0.00004 0.00021 -0.00032 -0.00008 -0.00009 0.00013 0.00026 0.00038 0.00011 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00011 0.00006 0.00003 0.00003 0.00002 0.00005 0.00003 0.00005 0.00001 0.00006 0.00002 0.00003 0.00002 0.00005 0.00000 0.00008 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00018 0.00017 0.00007 0.00013 0.00027 -0.00003 -0.00006 0.00009 0.00037 -0.00007 -0.00026 -0.00046 0.00060 -0.00008 -0.00015 0.00005 0.00005 -0.00017 0.00025 0.00003 0.00019 -0.00026 -0.00004 -0.00032 -0.00017 0.00021 0.00009 0.00014 0.00004 0.00009 -0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00016 -0.00019 -0.00005 0.00016 -0.00011 -0.00002 -0.00004 0.00006 -0.00004 -0.00002 0.00006 0.00006 -0.00003 -0.00002 0.00002 -0.00003 0.00002 -0.00006 0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00221 -0.00017 -0.00217 -0.00013 0.00128 0.00115 0.00128 0.00115 -0.00284 -0.00312 -0.00323 -0.00282 -0.00310 -0.00321 0.00158 -0.00035 -0.00072 -0.00265 -0.00002 0.00016 0.00009 0.00222 0.00240 0.00232 -0.00058 0.00010 -0.00044 0.00024 0.00027 -0.00028 0.00221 0.00166 0.00053 0.00080 -0.00018 0.00009 -0.00077 -0.00086 -0.00009 -0.00018 -0.00058 -0.00065 -0.00002 -0.00010 0.00060 0.00039 0.00005 -0.00015 0.00036 0.00021 0.00009 -0.00007 -0.00001 0.00005 0.00007 0.00012 0.00017 0.00011 0.00025 0.00019 -0.00006 0.00003 0.00015 0.00024 -0.00028 -0.00043 -0.00012 -0.00027 0.00000 -0.00005 -0.00005 -0.00011 0.00001 0.00016 0.00007 0.00022 0.00003 0.00009 -0.00006 0.00000 2.39819 2.39886 2.68133 2.65600 2.78832 2.65773 2.79629 2.84593 2.84542 2.68035 2.68143 2.68284 2.68053 2.08308 2.09175 2.07927 2.08918 2.07727 2.08873 2.66716 2.06967 2.66824 2.07120 2.66900 2.06922 2.66555 2.06909 2.67403 2.07025 2.67267 2.07007 2.67388 2.07038 2.67487 2.06991 2.07083 2.07047 2.11276 2.03887 2.11812 2.04562 1.99945 2.21245 2.09885 2.12307 2.06127 2.11124 2.11622 2.05535 2.05536 2.13672 2.08712 2.13566 2.05670 2.08552 1.90561 1.93767 1.87487 1.91943 1.92494 1.90093 1.90552 1.92211 1.93464 1.89709 1.89802 1.90590 2.09935 2.07464 2.10905 2.09630 2.09461 2.09162 2.09376 2.09458 2.09382 2.09900 2.07397 2.11010 2.09491 2.09226 2.09593 2.09742 2.08985 2.09589 2.09961 2.08714 2.09638 2.09580 2.09205 2.09529 2.09103 2.09605 2.09596 2.09179 2.09551 2.09580 1.98874 -1.37770 -1.32597 1.59077 2.85083 -0.28980 -0.10974 3.03281 1.11657 -1.00246 -3.07912 -2.19871 1.96544 -0.11122 0.04326 -3.06908 -2.84241 0.32844 -0.75010 -2.83176 1.34036 2.14136 0.05970 -2.05136 -0.72367 2.32168 2.41695 -0.82088 -2.32278 0.70761 0.78947 -2.46332 3.08436 -0.03923 0.03617 -3.08742 -3.06422 0.02869 -0.02056 3.07235 3.04783 -0.05493 0.01922 -3.08354 -3.06869 0.05687 -0.03500 3.09057 -0.02294 3.13278 3.10029 -0.02718 0.00803 -3.12522 3.11086 -0.02239 -0.00820 3.12168 -3.10114 0.02875 0.02351 -3.12898 -3.10172 0.02898 -0.00598 -3.12963 3.12146 -0.00219 -0.01970 3.13540 3.11352 -0.01456 0.02156 -3.13797 -3.10826 0.01539 0.00394 3.13202 -3.12674 0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000030 0.007145 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.169637e-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 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 6 4 5 9 6 10 7 8 11 13 12 14 21 22 23 24 25 26 15 27 16 28 17 29 18 30 19 31 20 32 19 33 20 34 35 36 1.269 1.2694 1.4188 1.4057 1.4756 1.4065 1.4797 1.5059 1.5055 1.4183 1.419 1.4197 1.4185 1.1023 1.1069 1.1003 1.1056 1.0992 1.1053 1.4114 1.0952 1.4119 1.096 1.4123 1.095 1.4105 1.0949 1.415 1.0955 1.4143 1.0954 1.4149 1.0956 1.4155 1.0953 1.0958 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 6 1 1 3 2 2 4 5 5 11 6 6 12 3 3 3 21 21 22 4 4 4 24 24 25 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 5 9 9 6 10 10 3 7 7 4 8 8 11 13 13 12 14 14 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 121.051 116.8289 121.3499 117.2014 114.5527 126.7485 120.2568 121.6466 118.0966 120.9436 121.2542 117.7775 117.7901 122.3907 119.588 122.3732 117.8372 119.4886 109.1937 111.0059 107.4207 109.9644 110.3057 108.9178 109.1964 110.1387 110.8349 108.6901 108.7404 109.1975 120.2791 118.8728 120.8402 120.1084 120.0115 119.8426 119.9622 120.0015 119.9777 120.267 118.8208 120.9059 120.0305 119.88 120.0845 120.1754 119.7407 120.0823 120.2955 119.586 120.1151 120.0792 119.8676 120.0502 119.8108 120.0937 120.0874 119.8503 120.0633 120.0818 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 6 6 6 1 1 3 3 2 2 4 4 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 10 6 10 1 7 1 7 21 22 23 21 22 23 2 8 2 8 24 25 26 24 25 26 11 13 11 13 12 14 12 14 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 114.0731 -78.927 -75.8481 91.1518 163.2672 -16.67 -6.3611 173.7016 64.1376 -57.2577 -176.2356 -125.8154 112.7893 -6.1886 2.3885 -175.8252 -162.8166 18.9698 -42.9766 -162.2574 76.7919 122.5638 3.2831 -117.6676 -41.4299 133.0168 138.5064 -47.0469 -133.1012 40.5589 45.1066 -141.2332 176.6904 -2.2933 2.0824 -176.9014 -175.5233 1.6929 -1.173 176.0431 174.661 -3.1095 1.1019 -176.6686 -175.8576 3.236 -2.0082 177.0854 -1.335 179.4832 177.6285 -1.5533 0.4609 -179.0644 178.2352 -1.2901 -0.4797 178.8528 -177.6965 1.636 1.3504 -179.2788 -177.7241 1.6467 -0.3266 -179.2901 178.8535 -0.1101 -1.1288 179.6486 178.3948 -0.8278 1.2344 -179.802 -178.0946 0.869 0.2239 179.4464 -179.1457 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:9,10,19,20,15,17,16,18,11,13,12,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s4;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.348157 0.000000 2.328075 2.771768 0.000000 3.590787 2.329401 1.400381 0.000000 1.229384 3.419343 1.389087 2.442446 0.000000 4.385428 1.229702 2.390609 1.388717 3.268751 0.000000 2.301987 3.654081 2.448744 2.824485 1.469854 3.423883 0.000000 5.778546 2.308381 3.725528 2.444664 4.607030 1.472323 4.507865 0.000000 2.922526 3.430210 1.453070 2.389096 2.510540 3.200857 3.823065 4.461211 0.000000 4.376290 3.692947 2.395440 1.458652 3.284599 2.560558 3.484737 2.970146 3.154693 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13248 0.85920 0.97357 0.84745 1.09560 1.27398 1.02750 0.25902 0.38786 0.36541 1.13248 0.85918 0.97335 0.85115 1.25126 1.08143 1.06402 0.40455 0.37656 0.21395 1.15917 0.83109 0.82343 0.67462 0.90801 0.94210 1.22614 0.04232 0.06528 0.41655 1.15919 0.83105 0.82340 0.68289 0.95323 1.14717 0.97290 0.13991 0.33997 0.04474 1.17444 0.81386 0.79453 0.23825 0.84766 0.93289 0.75401 0.04962 0.14219 0.18915 1.17442 0.81386 0.79174 0.24912 0.88614 0.79055 0.86196 0.11062 0.17423 0.05595 1.17425 0.81386 0.76236 0.34752 0.80396 0.91438 0.93490 0.19911 -0.11647 -0.20185 1.17425 0.81381 0.76005 0.36693 0.91853 0.93580 0.80074 -0.13039 -0.19183 0.19376 1.17419 0.81435 0.73479 0.68947 0.98469 0.76935 0.96121 0.22033 0.07135 0.19365 1.17421 0.81434 0.73752 0.69411 0.97176 0.97329 0.76508 0.19810 0.22442 0.07375 1.17433 0.81401 0.75217 0.53056 0.78165 0.93209 0.92816 0.23357 0.08342 0.17646 1.17433 0.81397 0.75252 0.54038 0.94205 0.92495 0.77355 0.18090 0.07234 0.22932 1.17434 0.81398 0.75453 0.53788 0.76688 0.93183 0.94026 0.21693 0.04852 0.18483 1.17433 0.81400 0.75241 0.53118 0.91578 0.94841 0.77725 0.02623 0.23586 0.23211 1.17438 0.81412 0.75593 0.50358 0.76577 0.92727 0.93346 0.23884 0.01321 0.10964 1.17438 0.81411 0.75710 0.50138 0.91481 0.94820 0.76117 -0.03863 0.16104 0.22682 1.17438 0.81411 0.75587 0.51120 0.76202 0.93151 0.93236 0.23978 0.02870 0.09866 1.17438 0.81412 0.75690 0.50227 0.93220 0.92968 0.76267 0.12042 0.00239 0.23000 1.17438 0.81414 0.75556 0.51719 0.76668 0.94670 0.91308 0.23057 0.15024 -0.02561 1.17438 0.81414 0.75628 0.51670 0.93391 0.92458 0.76700 0.11307 0.00488 0.23385 0.51388 0.22887 0.51783 0.25602 0.50691 0.22082 0.51646 0.23700 0.51321 0.21996 0.51207 0.24281 0.52053 0.23529 0.51778 0.21735 0.51611 0.20717 0.51965 0.23008 0.52068 0.24483 0.52001 0.24280 0.52011 0.23949 0.52018 0.24334 0.52037 0.24352 0.51992 0.24274 4.0779 -1.1853 4.6266 6.2801 -125.1961 -102.0421 -116.8394 7.9160 -0.0512 5.8572 -10.5036 12.6505 -2.1469 7.9160 -0.0512 5.8572 136.8655 -10.5358 5.2117 14.4135 -33.3016 22.2671 -30.3565 -9.2779 2.3777 -2.9330 -4544.6184 -1890.8117 -665.9875 74.9176 9.9134 29.2195 -7.1888 -9.1474 13.1796 -1089.4748 -893.6538 -453.4680 -14.9582 -8.4028 18.7532 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 0 252.18339999999984 AuxInfo=1/0/N:9,10,19,20,15,17,16,18,11,13,12,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s4;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.682009 0.000000 2.320311 2.713722 0.000000 3.597478 2.329316 1.418786 0.000000 1.268997 3.707707 1.405660 2.458900 0.000000 4.605792 1.269441 2.411517 1.406460 3.465525 0.000000 2.425535 4.109814 2.497456 2.872631 1.505861 3.701843 0.000000 5.951874 2.421009 3.783993 2.493672 4.742863 1.505531 4.665144 0.000000 2.820549 3.127476 1.475556 2.465750 2.512237 3.151712 3.871606 4.546897 0.000000 4.221307 3.705074 2.438654 1.479666 3.201450 2.580269 3.452171 3.025448 3.302146 0.000000 2.955399 5.509415 3.666991 4.027829 2.504159 4.994072 1.418322 5.805102 4.953010 4.197296 0.000000 6.351773 3.597959 4.419411 3.068089 5.090179 2.563412 4.631958 1.419710 5.451289 3.148297 5.520761 0.000000 3.600606 3.631391 3.085722 3.026668 2.563281 3.317881 1.418975 4.051429 4.485319 3.843627 2.452054 3.943356 0.000000 7.105409 2.944819 4.860283 3.677934 5.954947 2.504616 6.004971 1.418466 5.321767 4.200391 7.196276 2.451575 5.332192 0.000000 4.319737 6.323161 4.877961 4.987925 3.810868 5.768373 2.454034 6.324676 6.246872 5.083491 1.411379 5.770845 2.830980 7.716956 0.000000 7.753788 4.772691 5.820559 4.448549 6.491190 3.848434 5.946419 2.453627 6.794949 4.358806 6.727102 1.411945 5.167139 2.826365 6.791876 0.000000 4.779108 4.781497 4.460238 4.229392 3.848015 4.406927 2.451533 4.779449 5.884920 4.807138 2.824780 4.302909 1.412348 6.029246 2.448454 5.268622 0.000000 8.380555 4.305887 6.159351 4.885520 7.187982 3.809779 7.068888 2.453263 6.687628 5.162026 8.157744 2.828643 6.295117 1.410516 8.508181 2.448790 6.757665 0.000000 5.074553 6.021208 5.200306 5.071818 4.337943 5.524768 2.834821 5.879433 6.641569 5.347079 2.448110 5.225211 2.452118 7.199093 1.415019 6.111504 1.414915 7.869383 0.000000 8.666333 5.062564 6.565444 5.198771 7.419563 4.337024 7.047088 2.835039 7.327503 5.228978 7.957677 2.449753 6.229122 2.448348 8.106642 1.414292 6.434808 1.415463 7.397702 0.000000 3.655189 2.556305 2.112305 2.771052 3.254004 2.936948 4.472826 4.319802 1.102310 3.841279 5.703638 5.437096 4.789579 4.851826 6.915232 6.718155 6.185036 6.251796 7.121827 7.065791 0.000000 3.475362 3.801201 2.138560 2.751193 3.201379 3.570575 4.508555 4.765297 1.106898 3.113514 5.443899 5.626053 5.214291 5.477076 6.747416 6.899758 6.567819 6.771988 7.232766 7.395960 1.809286 0.000000 2.329171 3.938358 2.088074 3.367068 2.543639 4.106128 4.033705 5.552481 1.100297 4.159155 4.973530 6.398811 4.823687 6.360402 6.331118 7.773138 6.212942 7.738379 6.860163 8.361672 1.807635 1.795996 0.000000 4.165508 4.256336 2.588854 2.118389 3.405656 3.291570 4.011814 3.891327 3.015836 1.105601 4.655851 4.179003 4.660533 4.899154 5.701696 5.330814 5.715436 5.902340 6.165610 6.088045 3.702962 2.496866 3.803932 0.000000 5.293242 3.932374 3.355356 2.125475 4.225896 2.701983 4.337355 2.586436 4.096872 1.099213 5.082495 2.590116 4.467043 3.604703 5.795687 3.590670 5.278440 4.369090 5.882197 4.364347 4.436827 3.823584 5.057449 1.791508 0.000000 4.134774 4.394433 2.861194 2.138802 3.134705 3.284145 3.007711 3.645227 3.968276 1.105292 3.438170 3.378123 3.520551 4.949010 4.200682 4.538387 4.279983 5.796043 4.570959 5.627082 4.638004 3.878589 4.648380 1.797010 1.796929 0.000000 2.719549 6.119611 3.895603 4.461568 2.675771 5.601879 2.170541 6.504742 4.978815 4.465014 1.095209 6.293700 3.437533 7.884993 2.185481 7.524593 3.919312 8.895947 3.445980 8.741015 5.868876 5.351811 4.843797 4.675400 5.436949 3.712019 0.000000 5.754071 3.876855 4.094698 2.860945 4.500836 2.793334 3.830333 2.184811 5.321837 2.808724 4.559022 1.096017 3.225599 3.445763 4.730670 2.176003 3.481031 3.924165 4.246029 3.441179 5.500465 5.536367 6.166051 3.906942 2.527206 2.695028 5.351340 0.000000 3.871546 2.686155 2.895812 2.751611 2.792135 2.623351 2.183184 3.447244 4.145459 3.885554 3.444674 3.649876 1.094980 4.586460 3.925187 4.890283 2.176960 5.629484 3.442964 5.759450 4.205106 4.956206 4.589109 4.708503 4.401321 3.866906 4.340088 3.220420 0.000000 7.127309 2.708979 4.879355 3.913754 6.078678 2.676067 6.352393 2.169854 5.060829 4.629069 7.636817 3.436869 5.752007 1.094907 8.288582 3.920654 6.603565 2.185146 7.832365 3.446328 4.401242 5.241687 6.072513 5.162676 4.171361 5.502387 8.267762 4.341188 4.889879 0.000000 5.013673 7.393433 5.798403 5.940442 4.678692 6.798487 3.445353 7.313141 7.115903 5.871259 2.175485 6.673658 3.926473 8.715229 1.095520 7.618074 3.442218 9.457777 2.180959 8.973780 7.857720 7.545492 7.132272 6.405394 6.575006 4.901427 2.518753 5.601006 5.020529 9.318471 0.000000 8.253917 5.699645 6.492677 5.150876 6.999456 4.732816 6.270910 3.444537 7.577544 4.888697 6.853167 2.174423 5.497192 3.921597 6.718449 1.095434 5.346462 3.442357 5.992183 2.180210 7.603348 7.669123 8.513355 5.877409 4.152706 4.842681 7.664410 2.500854 5.404923 5.015616 7.436832 0.000000 5.703956 4.926355 5.167805 4.786656 4.731775 4.653314 3.441947 4.803558 6.545590 5.448790 3.920097 4.284382 2.173248 5.901441 3.442392 5.051076 1.095594 6.487561 2.181255 6.121071 6.690027 7.260668 6.944245 6.432951 5.757719 5.028885 5.014294 3.635922 2.500547 6.506077 4.349382 5.101544 0.000000 9.278805 4.998974 7.025661 5.810747 8.119765 4.677841 8.080575 3.444443 7.405001 6.118729 9.208920 3.923970 7.295842 2.174423 9.581652 3.441956 7.775082 1.095335 8.922460 2.180838 6.860441 7.461256 8.456393 6.773786 5.310274 6.818748 9.936693 5.019413 6.563407 2.518535 10.541662 4.348522 7.452797 0.000000 6.143209 6.931217 6.276356 6.064989 5.433478 6.428754 3.930649 6.619793 7.724884 6.272733 3.441246 5.819746 3.444368 7.888245 2.181314 6.513521 2.181152 8.417369 1.095829 7.809477 8.179077 8.305770 7.954291 7.127419 6.709220 5.457578 4.353801 4.861480 4.347021 8.588484 2.513644 6.236369 2.514019 9.457522 0.000000 9.733776 6.130213 7.650782 6.274779 8.481618 5.432320 8.046882 3.930672 8.411584 6.218559 8.892810 3.442110 7.194953 3.440959 8.942428 2.180172 7.273031 2.181425 8.175044 1.095635 8.143236 8.447595 9.451260 7.059167 5.302958 6.562420 9.689516 4.345104 6.761103 4.353699 9.761736 2.512273 6.881073 2.513134 8.481695 0.000000 0.5202454 0.2494730 0.1905568 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= 226 226 226 226 226 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 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= 11628 NPrTT= 59808 LenC2= 10474 LenP2D= 33980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.83D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.634616906581 -877.238224013147 0.396392893435 -877.844901907030 -0.606677893883 -878.053671425339 -0.208769518309 -878.054768456160 -0.001097030822 -878.063383484608 -0.008615028447 -878.063827459900 -0.000443975292 -878.063897711531 -0.000070251631 -878.063912019445 -0.000014307914 -878.063978198375 -0.000066178930 -878.063977733757 0.000000464618 -878.063978903567 -0.000001169810 -878.063978970200 -0.000000066632 -878.063979012693 -0.000000042493 -878.063979017698 -0.000000005005 -878.063979018176 -0.000000000478 -878.063979018240 -0.000000000064 -878.063979018 17 8.751083464144e+02 -5.094028439501e+03 1.816855747138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60437600e+00 -4.66331035e-01 1.82025507e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 6 6 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 1 1 1 1 -0.039356998 0.044643981 -0.008711687 -0.026610500 0.017232001 -0.048920654 -0.005182196 0.007695120 -0.005925794 -0.021101006 -0.002010839 -0.003264557 0.022658457 -0.018466082 0.001915119 0.012201721 -0.008954891 0.026775854 0.018257905 0.004765120 0.003601596 -0.011797573 0.005141745 0.013784119 -0.003110634 0.006260651 -0.002781664 0.018768334 -0.005612135 0.002297678 -0.003308926 -0.004797916 0.015146308 -0.003428759 -0.018040855 0.000901376 0.002183899 -0.005414624 -0.017486635 0.012233839 0.012195970 0.002889928 -0.003707956 -0.005428819 0.010806353 0.000137624 -0.012250072 -0.000455035 0.000811604 -0.005602214 -0.009980479 0.010499398 0.007010600 0.000444633 0.000336564 -0.013836264 0.000695626 0.011723591 -0.006085662 0.003203777 0.004353116 0.003089116 -0.004387691 0.002721484 0.005542211 0.006789442 -0.005825498 -0.000279981 -0.001384855 0.005406634 0.003050537 0.009347062 0.001569518 -0.005504008 0.004628692 -0.003992807 0.000726320 -0.001930651 -0.001336075 0.004601913 0.004737102 -0.006393770 -0.001885180 -0.001206070 0.002398943 0.004806421 -0.003509773 -0.001593815 0.006337658 -0.000885219 -0.001601597 -0.003119206 0.005704042 0.000147432 -0.006432471 0.000255934 0.000956705 -0.003117974 -0.005657591 0.005454609 0.003484381 0.000701917 -0.000119524 -0.006783273 0.000290668 0.005646257 -0.002961279 0.001571130 0.048920654 0.011222830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.093560471053 -878.093689321672 -0.000128850618 -878.093688435398 0.000000886274 -878.093780890784 -0.000092455386 -878.093778700577 0.000002190206 -878.093781619702 -0.000002919125 -878.093781608226 0.000000011476 -878.093781650707 -0.000000042482 -878.093781655002 -0.000000004295 -878.093781655322 -0.000000000320 -878.093781655393 -0.000000000071 -878.093781655412 -0.000000000019 -878.093781655 12 8.737352141164e+02 -5.034532599350e+03 1.787986054181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746314 -18.737950 -14.077039 -14.066009 -10.014354 -10.006013 -9.945688 -9.934883 -9.925989 -9.925728 -9.924788 -9.923721 -9.922970 -9.922668 -9.922309 -9.916900 -9.915072 -9.915004 -9.914693 -9.914535 -0.980438 -0.949067 -0.912560 -0.800189 -0.786740 -0.783734 -0.703678 -0.700469 -0.692048 -0.683251 -0.663690 -0.647877 -0.602470 -0.566586 -0.563682 -0.553824 -0.543798 -0.497410 -0.491362 -0.481001 -0.452313 -0.446477 -0.440279 -0.420931 -0.414709 -0.409070 -0.404736 -0.397127 -0.390055 -0.388983 -0.383108 -0.379926 -0.366113 -0.361957 -0.356840 -0.350540 -0.342170 -0.332587 -0.326119 -0.323207 -0.317925 -0.314429 -0.305005 -0.247075 -0.243860 -0.242228 -0.238114 -0.231383 -0.215561 -0.213622 -0.202989 -0.080615 -0.069299 -0.054101 -0.045219 -0.015773 -0.007888 0.057612 0.073962 0.075989 0.082709 0.085510 0.095173 0.096349 0.108764 0.116346 0.120795 0.124730 0.127357 0.129168 0.133542 0.135990 0.144129 0.147276 0.154255 0.159228 0.169106 0.174728 0.177632 0.201167 0.204969 0.208715 0.211145 0.214572 0.231338 0.235492 0.244212 0.249236 0.256573 0.266085 0.268909 0.270471 0.278881 0.282550 0.287987 0.294219 0.300981 0.310159 0.313929 0.327113 0.328204 0.337570 0.345748 0.350191 0.351155 0.355086 0.365412 0.369009 0.374439 0.377540 0.383269 0.386656 0.389345 0.395583 0.406832 0.409088 0.422647 0.424482 0.430129 0.438180 0.444313 0.448261 0.459709 0.463282 0.468521 0.483457 0.490611 0.493327 0.508283 0.522205 0.530644 0.536602 0.545924 0.572380 0.592702 0.600929 0.608176 0.615270 0.622440 0.642947 0.647839 0.658188 0.666115 0.677942 0.696794 0.704873 0.713930 0.726740 0.744550 0.751231 0.795632 0.822320 0.834409 0.849570 0.873970 0.891654 0.896899 0.903566 0.910104 0.923852 0.932802 0.940759 0.959380 0.971494 0.982838 0.989478 1.003904 1.019084 1.024043 1.057732 1.082380 1.089749 1.094197 1.106908 1.119407 1.133875 1.137639 1.167415 1.183057 1.191302 1.200612 1.226372 1.258842 1.282524 1.329222 1.352840 1.420104 1.455056 1.487261 1.531924 1.691849 1.749648 22.277141 22.301386 22.488658 22.501532 22.530468 22.541096 22.553407 22.557930 22.576766 22.584393 22.647014 22.649073 22.669082 22.675996 22.762582 22.772847 31.472569 31.488071 41.558210 41.577188 29.117041 29.117450 22.047104 22.047320 15.956215 15.956451 15.957061 15.953720 15.954310 15.954012 15.956050 15.955664 15.956991 15.954632 15.955749 15.956169 15.953456 15.955760 15.955649 15.955728 2.141913 2.533299 2.472025 1.723753 1.653752 1.678696 1.672774 1.617801 1.615482 1.613830 1.601426 1.591107 1.726937 1.532468 1.489835 1.482853 1.602546 1.301527 1.157052 1.434416 1.318568 1.450050 1.392176 1.403074 1.359173 1.196019 1.349759 1.291547 1.185031 1.386292 1.182026 1.174953 1.446913 2.027806 1.681900 1.286998 1.436763 1.237071 1.484969 1.280491 1.478947 1.459226 1.446398 1.340886 1.174181 1.692435 1.328925 1.511300 2.031855 2.285005 2.286844 1.713563 1.674040 1.396864 1.394155 1.975988 1.975308 2.441104 1.237070 1.567137 1.536888 1.450113 1.569910 1.495023 1.360261 1.173579 1.114544 1.223744 1.151937 1.135719 1.281683 1.272216 1.242008 1.296816 1.334733 1.373288 1.247135 1.484593 1.378863 1.566065 1.179076 1.297783 1.262955 1.236414 1.257841 1.260069 1.430788 1.591493 1.767830 1.402920 1.412402 1.499199 1.414234 1.633634 1.728603 1.538716 1.874061 1.600795 1.669780 1.659100 1.409209 1.802410 1.699177 1.708798 1.752727 1.764257 1.896539 1.651612 1.938559 1.848238 2.227303 1.991864 1.940460 1.825814 1.664711 2.148141 2.039750 2.066861 2.301413 2.106404 2.001812 2.272290 1.784745 2.209581 2.254397 1.913117 2.139446 1.996346 1.971935 2.077173 2.281439 2.425959 1.966420 2.213498 2.161840 2.161182 2.916074 2.998030 2.693643 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13253 0.85918 0.97282 0.86880 1.10333 1.23647 1.03321 0.28727 0.38496 0.38326 1.13253 0.85915 0.97286 0.87082 1.24351 1.06608 1.06306 0.42312 0.34804 0.26479 1.15923 0.83107 0.82293 0.70000 0.88794 0.93811 1.22233 0.05700 0.07831 0.41627 1.15924 0.83103 0.81979 0.73465 0.92764 1.14866 0.96945 0.13187 0.34925 0.07122 1.17454 0.81395 0.79149 0.26360 0.83297 0.91158 0.74185 0.03987 0.11014 0.18899 1.17453 0.81394 0.78958 0.27765 0.86224 0.79907 0.82764 0.11041 0.15330 0.04799 1.17435 0.81395 0.75637 0.42455 0.86431 0.88611 0.85559 -0.00004 -0.07140 0.00408 1.17435 0.81392 0.75324 0.44380 0.89848 0.88923 0.82030 -0.09313 -0.14271 0.16005 1.17423 0.81437 0.73359 0.70138 0.99182 0.74458 0.95715 0.21433 0.07344 0.20514 1.17425 0.81436 0.73449 0.71990 0.97241 0.95604 0.76070 0.20651 0.21298 0.08305 1.17441 0.81401 0.75446 0.56214 0.83770 0.92407 0.84293 0.17775 0.06642 0.22853 1.17439 0.81398 0.75367 0.55443 0.93961 0.88970 0.78218 0.13913 0.05271 0.22466 1.17439 0.81397 0.75495 0.55966 0.83933 0.92345 0.84609 0.18745 0.04981 0.18024 1.17441 0.81400 0.75503 0.56467 0.90645 0.91772 0.78023 0.04288 0.21642 0.20453 1.17441 0.81416 0.75535 0.52579 0.84616 0.91772 0.84177 0.17962 0.02123 0.14921 1.17441 0.81412 0.75461 0.52886 0.90683 0.91327 0.78631 -0.03065 0.17812 0.22443 1.17441 0.81414 0.75455 0.52861 0.83982 0.91655 0.84980 0.16443 0.02938 0.17943 1.17441 0.81414 0.75578 0.52913 0.93209 0.88703 0.78608 0.12567 0.01123 0.20850 1.17444 0.81416 0.75719 0.53345 0.82876 0.93840 0.83005 0.10745 0.14698 0.10135 1.17444 0.81415 0.75790 0.53317 0.92742 0.89404 0.77516 0.09827 0.06241 0.18894 0.50732 0.22042 0.51130 0.27769 0.50265 0.22247 0.51045 0.24884 0.50938 0.22880 0.51034 0.23957 0.51258 0.22279 0.51461 0.22762 0.51401 0.20739 0.51230 0.22238 0.51552 0.25315 0.51543 0.25046 0.51521 0.24853 0.51518 0.25080 0.51559 0.25273 0.51527 0.25035 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 N N C C 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 H H H H -0.261823 -0.243945 -0.113176 -0.142791 0.131017 0.143631 0.292116 0.282489 -0.610036 -0.634696 -0.382411 -0.324463 -0.329359 -0.376343 -0.225420 -0.250324 -0.251106 -0.224076 -0.232228 -0.225906 0.272267 0.211015 0.274878 0.240708 0.261817 0.250085 0.264626 0.257773 0.278597 0.265316 0.231329 0.234103 0.236257 0.234019 0.231684 0.234380 0.00000 1.64524919e+00 -1.12145933e+00 1.42222813e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1818 -2.8505 3.6149 6.2194 -117.9799 -106.8237 -117.9965 8.0165 -2.2878 3.7168 -3.7132 7.4430 -3.7298 8.0165 -2.2878 3.7168 115.8504 -31.3053 -9.6895 2.6019 -61.1260 -5.3613 -16.8357 -8.6492 0.7358 2.5506 -4724.6449 -2026.3539 -625.8148 91.3577 7.9286 22.5112 -8.8536 167.0567 7.8342 -1162.3311 -950.0948 -479.1057 -97.0193 64.8772 -3.2136 0 -878.0937817 4.601E-9 5.815E-5 -2.7606877,5.5337104,-2.7730227,5.9600385,-1.7009515,2.7633446 C01 [X(C16H16N2O2)] 1.6452492 -1.1214593 1.4222281 @ -0.000111913 0.000060317 -0.000033947 0.000060005 -0.000002991 0.000010346 -0.000201395 0.000011667 -0.000073028 0.000148725 0.000124002 0.000004946 0.000193142 0.000013181 0.000152199 -0.000274593 -0.000107380 -0.000133034 0.000093110 0.000013254 -0.000156879 0.000135500 0.000013227 0.000068902 0.000046488 -0.000020663 0.000072310 -0.000062709 -0.000028385 0.000065780 -0.000027598 -0.000020642 0.000058851 -0.000036373 -0.000002759 -0.000031606 -0.000006330 0.000016003 0.000046688 -0.000034593 0.000019882 0.000015465 -0.000015104 -0.000001087 0.000005707 0.000001340 -0.000022064 0.000007675 0.000019103 -0.000002574 -0.000003694 0.000020961 -0.000015007 -0.000003065 -0.000004947 -0.000028176 -0.000010783 0.000009784 0.000003257 -0.000002529 0.000010036 -0.000011605 -0.000009570 -0.000028623 0.000008054 0.000003016 0.000004447 -0.000012035 -0.000028306 -0.000013943 -0.000016909 -0.000048601 0.000029125 0.000001193 -0.000003637 0.000008399 -0.000003708 0.000013271 -0.000003852 0.000010288 -0.000008510 0.000002040 -0.000000099 0.000011743 0.000011441 -0.000008528 -0.000005372 0.000016758 0.000005610 -0.000005023 -0.000008953 0.000004009 0.000000246 -0.000004694 0.000001850 0.000004867 0.000004571 -0.000001397 0.000000352 0.000005913 0.000003113 0.000002553 0.000008153 -0.000004476 0.000006045 0.000006578 0.000001580 0.000006620 252.18339999999984 AuxInfo=1/0/N:9,10,19,20,15,17,16,18,11,13,12,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s4;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000071044 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:9,10,19,20,15,17,16,18,11,13,12,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s4;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-783.inp" -scrdir="/scratch/" chk=000071044-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000071044 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 14 14 12 12 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 0 0 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 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| 0.000260 0.000065 0.032849 0.008268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.372255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1494.7175516968 232 544 232 71 71 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 0 252.18339999999984 AuxInfo=1/0/N:9,10,19,20,15,17,16,18,11,13,12,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s4;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.682008 0.000000 2.320311 2.713722 0.000000 3.597478 2.329316 1.418785 0.000000 1.268997 3.707708 1.405661 2.458900 0.000000 4.605792 1.269442 2.411517 1.406460 3.465526 0.000000 2.425535 4.109813 2.497456 2.872632 1.505861 3.701843 0.000000 5.951873 2.421010 3.783993 2.493672 4.742863 1.505531 4.665144 0.000000 2.820550 3.127477 1.475556 2.465750 2.512237 3.151713 3.871607 4.546897 0.000000 4.221307 3.705074 2.438654 1.479666 3.201450 2.580269 3.452171 3.025448 3.302146 0.000000 2.955399 5.509414 3.666990 4.027829 2.504158 4.994072 1.418321 5.805101 4.953010 4.197295 0.000000 6.351773 3.597959 4.419411 3.068089 5.090179 2.563412 4.631958 1.419709 5.451289 3.148297 5.520760 0.000000 3.600606 3.631391 3.085723 3.026668 2.563282 3.317882 1.418975 4.051429 4.485319 3.843627 2.452054 3.943356 0.000000 7.105409 2.944820 4.860283 3.677934 5.954948 2.504616 6.004971 1.418467 5.321767 4.200391 7.196276 2.451575 5.332192 0.000000 4.319737 6.323161 4.877962 4.987926 3.810868 5.768373 2.454034 6.324676 6.246873 5.083491 1.411380 5.770845 2.830979 7.716956 0.000000 7.753787 4.772691 5.820558 4.448549 6.491190 3.848434 5.946418 2.453626 6.794948 4.358805 6.727101 1.411945 5.167139 2.826365 6.791876 0.000000 4.779107 4.781497 4.460238 4.229392 3.848015 4.406927 2.451533 4.779449 5.884921 4.807137 2.824780 4.302909 1.412347 6.029246 2.448454 5.268622 0.000000 8.380555 4.305888 6.159351 4.885521 7.187983 3.809779 7.068888 2.453263 6.687629 5.162027 8.157744 2.828643 6.295117 1.410516 8.508181 2.448790 6.757665 0.000000 5.074552 6.021208 5.200306 5.071818 4.337943 5.524768 2.834820 5.879433 6.641569 5.347078 2.448110 5.225211 2.452118 7.199093 1.415019 6.111504 1.414914 7.869382 0.000000 8.666333 5.062565 6.565444 5.198771 7.419564 4.337024 7.047088 2.835039 7.327503 5.228978 7.957676 2.449753 6.229122 2.448348 8.106641 1.414292 6.434807 1.415463 7.397701 0.000000 3.655190 2.556304 2.112305 2.771051 3.254005 2.936948 4.472826 4.319801 1.102311 3.841279 5.703638 5.437096 4.789579 4.851826 6.915233 6.718154 6.185036 6.251796 7.121827 7.065791 0.000000 3.475362 3.801201 2.138561 2.751192 3.201379 3.570576 4.508556 4.765297 1.106898 3.113515 5.443899 5.626053 5.214292 5.477076 6.747416 6.899757 6.567819 6.771989 7.232766 7.395960 1.809287 0.000000 2.329172 3.938357 2.088074 3.367068 2.543638 4.106128 4.033705 5.552481 1.100297 4.159155 4.973530 6.398811 4.823687 6.360402 6.331118 7.773137 6.212942 7.738379 6.860163 8.361672 1.807635 1.795996 0.000000 4.165508 4.256336 2.588854 2.118389 3.405656 3.291570 4.011815 3.891327 3.015836 1.105602 4.655850 4.179003 4.660533 4.899155 5.701696 5.330813 5.715436 5.902340 6.165610 6.088045 3.702962 2.496866 3.803932 0.000000 5.293241 3.932374 3.355356 2.125475 4.225896 2.701982 4.337355 2.586435 4.096872 1.099213 5.082494 2.590116 4.467042 3.604703 5.795686 3.590669 5.278439 4.369090 5.882196 4.364347 4.436827 3.823584 5.057449 1.791509 0.000000 4.134774 4.394433 2.861193 2.138802 3.134705 3.284144 3.007711 3.645227 3.968275 1.105292 3.438170 3.378123 3.520551 4.949010 4.200682 4.538387 4.279983 5.796043 4.570959 5.627082 4.638004 3.878589 4.648380 1.797010 1.796929 0.000000 2.719548 6.119610 3.895603 4.461568 2.675770 5.601878 2.170541 6.504741 4.978815 4.465013 1.095209 6.293699 3.437532 7.884992 2.185481 7.524592 3.919312 8.895947 3.445980 8.741015 5.868876 5.351811 4.843796 4.675399 5.436948 3.712018 0.000000 5.754071 3.876855 4.094698 2.860945 4.500836 2.793334 3.830333 2.184811 5.321838 2.808724 4.559022 1.096018 3.225599 3.445763 4.730669 2.176003 3.481030 3.924165 4.246028 3.441180 5.500465 5.536367 6.166051 3.906942 2.527206 2.695028 5.351339 0.000000 3.871546 2.686154 2.895812 2.751611 2.792136 2.623351 2.183184 3.447244 4.145460 3.885554 3.444674 3.649876 1.094981 4.586460 3.925188 4.890282 2.176961 5.629484 3.442964 5.759450 4.205106 4.956206 4.589109 4.708503 4.401320 3.866906 4.340088 3.220420 0.000000 7.127309 2.708979 4.879354 3.913753 6.078678 2.676067 6.352393 2.169854 5.060829 4.629068 7.636816 3.436868 5.752007 1.094907 8.288581 3.920654 6.603564 2.185146 7.832365 3.446328 4.401242 5.241687 6.072512 5.162676 4.171361 5.502386 8.267761 4.341187 4.889878 0.000000 5.013673 7.393433 5.798403 5.940442 4.678693 6.798487 3.445353 7.313141 7.115903 5.871259 2.175486 6.673658 3.926472 8.715229 1.095520 7.618073 3.442218 9.457776 2.180959 8.973780 7.857720 7.545492 7.132272 6.405395 6.575006 4.901427 2.518754 5.601006 5.020529 9.318471 0.000000 8.253916 5.699645 6.492677 5.150877 6.999456 4.732816 6.270910 3.444537 7.577544 4.888697 6.853166 2.174423 5.497192 3.921597 6.718450 1.095434 5.346462 3.442356 5.992183 2.180209 7.603348 7.669123 8.513355 5.877409 4.152706 4.842681 7.664410 2.500854 5.404923 5.015615 7.436832 0.000000 5.703955 4.926355 5.167805 4.786656 4.731775 4.653314 3.441946 4.803557 6.545590 5.448789 3.920096 4.284382 2.173248 5.901440 3.442391 5.051075 1.095594 6.487560 2.181254 6.121070 6.690027 7.260667 6.944244 6.432950 5.757718 5.028884 5.014294 3.635922 2.500547 6.506076 4.349381 5.101544 0.000000 9.278805 4.998974 7.025661 5.810747 8.119765 4.677840 8.080575 3.444444 7.405001 6.118729 9.208919 3.923970 7.295842 2.174422 9.581651 3.441956 7.775081 1.095335 8.922459 2.180838 6.860441 7.461256 8.456393 6.773785 5.310274 6.818748 9.936692 5.019413 6.563406 2.518535 10.541662 4.348521 7.452796 0.000000 6.143209 6.931218 6.276356 6.064990 5.433479 6.428755 3.930650 6.619793 7.724885 6.272734 3.441247 5.819747 3.444369 7.888246 2.181314 6.513522 2.181153 8.417369 1.095830 7.809478 8.179077 8.305771 7.954292 7.127420 6.709220 5.457578 4.353801 4.861480 4.347022 8.588484 2.513643 6.236369 2.514020 9.457523 0.000000 9.733777 6.130214 7.650782 6.274780 8.481619 5.432320 8.046883 3.930673 8.411585 6.218560 8.892810 3.442110 7.194954 3.440960 8.942428 2.180173 7.273031 2.181425 8.175044 1.095635 8.143236 8.447596 9.451260 7.059167 5.302958 6.562421 9.689516 4.345104 6.761104 4.353700 9.761736 2.512273 6.881073 2.513134 8.481696 0.000000 C16H16N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:9,10,19,20,15,17,16,18,11,13,12,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;s3;s4;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5202454 0.2494730 0.1905568 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= 11628 NPrTT= 59808 LenC2= 10474 LenP2D= 33980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.83D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.682613852630 -877.124722393129 0.557891459501 -877.796027035313 -0.671304642184 -878.070977569373 -0.274950534060 -878.077108203538 -0.006130634165 -878.092446200487 -0.015337996949 -878.093417275239 -0.000971074752 -878.093618225559 -0.000200950320 -878.093658607935 -0.000040382376 -878.093661475924 -0.000002867989 -878.093804531688 -0.000143055764 -878.093804849052 -0.000000317364 -878.093804777035 0.000000072017 -878.093805019433 -0.000000242398 -878.093805048289 -0.000000028856 -878.093805049896 -0.000000001608 -878.093805050031 -0.000000000135 -878.093805050073 -0.000000000042 -878.093805050053 0.000000000020 -878.093805050 19 8.737350996618e+02 -5.034532387032e+03 1.787985930624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605148. 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= 27028 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= 1.14D-14 1.00D-09 XBig12= 4.26D+02 8.51D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.38D+02 2.51D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 4.96D-01 9.21D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.38D-04 1.24D-03. 82 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 7.87D-08 2.09D-05. 7 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.00D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.95D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.639 -5.762 206.787 22.071 11.380 125.319 416.275 -20.536 401.090 67.240 47.627 252.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3055.300S Thu Jun 8 22:52:07 2017 -18.74632 -18.73795 -14.07705 -14.06602 -10.01436 -10.00602 -9.94569 -9.93489 -9.92599 -9.92573 -9.92478 -9.92372 -9.92297 -9.92267 -9.92231 -9.91689 -9.91507 -9.91500 -9.91469 -9.91453 -0.98044 -0.94907 -0.91256 -0.80019 -0.78674 -0.78373 -0.70368 -0.70047 -0.69205 -0.68325 -0.66369 -0.64788 -0.60248 -0.56659 -0.56368 -0.55382 -0.54380 -0.49741 -0.49136 -0.48100 -0.45231 -0.44648 -0.44028 -0.42093 -0.41471 -0.40907 -0.40474 -0.39713 -0.39006 -0.38898 -0.38311 -0.37993 -0.36611 -0.36196 -0.35684 -0.35054 -0.34217 -0.33259 -0.32612 -0.32320 -0.31792 -0.31443 -0.30500 -0.24708 -0.24387 -0.24223 -0.23811 -0.23139 -0.21557 -0.21363 -0.20299 -0.08062 -0.06930 -0.05411 -0.04522 -0.01578 -0.00789 0.05760 0.07396 0.07599 0.08271 0.08551 0.09517 0.09635 0.10876 0.11633 0.12077 0.12473 0.12735 0.12917 0.13354 0.13599 0.14413 0.14727 0.15426 0.15923 0.16908 0.17472 0.17762 0.20115 0.20497 0.20872 0.21114 0.21456 0.23134 0.23546 0.24419 0.24923 0.25657 0.26607 0.26892 0.27046 0.27890 0.28255 0.28799 0.29425 0.30097 0.31015 0.31394 0.32712 0.32818 0.33758 0.34574 0.35020 0.35116 0.35508 0.36543 0.36901 0.37445 0.37754 0.38329 0.38666 0.38935 0.39560 0.40681 0.40908 0.42263 0.42448 0.43014 0.43817 0.44432 0.44826 0.45971 0.46327 0.46852 0.48344 0.49060 0.49334 0.50826 0.52218 0.53062 0.53659 0.54591 0.57236 0.59269 0.60092 0.60816 0.61526 0.62242 0.64291 0.64780 0.65819 0.66608 0.67792 0.69679 0.70484 0.71391 0.72674 0.74456 0.75121 0.79563 0.82232 0.83440 0.84959 0.87399 0.89165 0.89690 0.90357 0.91013 0.92386 0.93281 0.94076 0.95937 0.97150 0.98285 0.98950 1.00390 1.01906 1.02403 1.05772 1.08239 1.08973 1.09420 1.10692 1.11943 1.13388 1.13764 1.16741 1.18306 1.19131 1.20062 1.22637 1.25884 1.28253 1.32920 1.35285 1.42011 1.45506 1.48726 1.53193 1.69184 1.74964 22.27714 22.30139 22.48866 22.50153 22.53047 22.54110 22.55341 22.55794 22.57677 22.58440 22.64701 22.64908 22.66908 22.67600 22.76258 22.77285 31.47256 31.48806 41.55821 41.57718 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 N N C C 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 H H H H -0.261768 -0.243908 -0.113146 -0.142815 0.130941 0.143566 0.292073 0.282460 -0.610100 -0.634747 -0.382397 -0.324317 -0.329335 -0.376476 -0.225436 -0.250299 -0.251075 -0.224075 -0.232246 -0.225894 0.272289 0.211046 0.274908 0.240731 0.261829 0.250097 0.264611 0.257752 0.278601 0.265366 0.231326 0.234111 0.236243 0.234006 0.231697 0.234379 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 O O N N C C C C C C C C C C C C C C C C -0.261768 -0.243908 -0.113146 -0.142815 0.130941 0.143566 0.292073 0.282460 0.148144 0.117910 -0.117786 -0.066565 -0.050734 -0.111109 0.005891 -0.016188 -0.014833 0.009931 -0.000549 0.008485 0.00000 -1.52425347e+00 1.09495134e+00 1.57037934e+00 2.31639489e+02 -5.76173179e+00 2.06787146e+02 2.20712663e+01 1.13795815e+01 1.25318703e+02 -3.5362 -0.0005 -0.0004 0.0006 6.6131 11.1108 27.4646 40.4968 46.1396 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 27.4587 40.4907 46.1210 62.1345 78.5856 91.0700 104.5244 138.1609 153.2721 168.5105 180.4779 208.1170 213.4451 243.7016 287.1902 306.0281 348.7957 363.3632 391.8117 406.5689 408.0392 437.9297 467.0918 506.6930 558.3469 613.0316 613.3016 626.4756 630.6406 678.8926 690.2421 701.8123 708.3104 711.5583 750.4542 788.6710 792.0667 860.6625 866.7390 885.9364 939.3661 943.8391 985.4821 988.5216 989.5123 989.8870 996.3030 1003.2033 1006.4929 1023.4658 1034.1224 1056.2929 1084.0300 1085.1707 1104.2902 1119.1220 1126.0260 1173.2128 1174.9939 1188.3731 1190.9975 1196.7863 1208.8653 1233.7088 1318.5247 1319.4521 1340.4137 1352.3247 1380.2704 1380.4393 1411.1319 1431.8481 1432.6500 1437.6109 1464.8620 1473.1389 1477.6799 1479.9489 1484.6480 1490.9510 1562.1985 1569.5279 1591.0516 1592.7385 1609.2667 1609.3905 2981.2941 2982.1920 3061.4423 3078.2196 3126.5190 3127.1208 3128.7152 3129.4335 3136.5620 3137.2781 3147.3448 3148.5159 3157.3414 3157.8745 3168.0299 3169.8005 5.4670 4.6886 4.1761 5.4455 5.2632 4.2555 3.8638 2.0899 1.6113 1.5236 2.2483 4.8259 2.9833 3.5173 3.2562 6.5003 4.6035 5.7126 4.7483 2.8682 2.9656 4.1533 4.5781 4.7316 4.4239 6.4477 6.4119 6.7969 5.5453 5.2641 5.8125 5.2700 1.6249 1.6836 4.5721 2.2476 2.3466 1.2483 1.2489 3.8865 1.4252 1.4316 1.4017 2.0204 3.2834 3.9660 2.9744 1.3560 1.4505 2.4270 2.0445 1.7330 1.6191 1.6007 2.0653 1.4191 1.4316 1.0556 1.0561 1.2478 1.1173 2.3955 4.4182 4.8104 1.3342 1.3203 3.8821 3.6234 8.6522 8.3627 1.2781 1.7824 2.2151 1.3746 1.0539 1.1161 1.5800 1.9374 1.3207 1.1375 9.5085 8.1296 6.5617 6.8344 5.9989 5.9824 1.0358 1.0376 1.1025 1.0967 1.0954 1.0850 1.0877 1.1001 1.0884 1.0882 1.0927 1.0927 1.0965 1.0964 1.1015 1.1013 0.0024 0.0045 0.0052 0.0124 0.0192 0.0208 0.0249 0.0235 0.0223 0.0255 0.0431 0.1232 0.0801 0.1231 0.1582 0.3587 0.3300 0.4444 0.4295 0.2793 0.2909 0.4693 0.5885 0.7157 0.8126 1.4276 1.4210 1.5717 1.2994 1.4295 1.6316 1.5293 0.4803 0.5022 1.5171 0.8237 0.8674 0.5448 0.5528 1.7973 0.7410 0.7514 0.8020 1.1632 1.8942 2.2897 1.7395 0.8041 0.8658 1.4978 1.2882 1.1393 1.1210 1.1106 1.4839 1.0472 1.0695 0.8561 0.8591 1.0382 0.9338 2.0215 3.8041 4.3138 1.3666 1.3543 4.1096 3.9042 9.7120 9.3893 1.4995 2.1531 2.6787 1.6738 1.3324 1.4271 2.0327 2.5001 1.7152 1.4899 13.6720 11.7993 9.7867 10.2150 9.1533 9.1296 5.4244 5.4370 6.0883 6.1225 6.3087 6.2513 6.2732 6.3477 6.3086 6.3107 6.3772 6.3822 6.4405 6.4419 6.5134 6.5195 0.0104 1.8155 0.1459 1.8116 3.9577 1.0621 2.1073 0.1209 2.2873 1.4337 2.3412 3.0195 0.4442 1.0910 1.8390 10.8839 5.8000 7.1796 1.1114 0.7762 0.4619 0.1562 14.8370 13.5282 9.1989 0.7067 0.7959 18.4284 4.8734 12.5474 3.3610 3.5737 142.1100 35.9732 8.4309 14.7229 46.9273 0.3508 2.6286 1.3698 2.7033 12.3044 5.7043 9.5391 2.6615 3.2934 96.1344 3.6143 7.5122 16.1773 10.4647 14.8549 16.2162 4.0339 46.5403 12.7943 13.4752 0.3239 0.1463 34.0163 2.5022 52.7994 19.7605 22.0339 0.3823 1.0139 161.5242 142.8318 2.8011 0.4309 80.4786 17.0083 6.4062 20.5352 5.4225 12.4988 10.2220 5.4563 25.1503 18.1364 147.4216 175.3960 22.1784 55.1284 5.9366 4.3447 25.5311 62.3760 20.0418 14.4789 10.6863 0.1057 0.6693 0.5652 2.1786 6.9093 17.1684 10.9059 20.1684 14.3848 20.3452 19.8856 8 8 7 7 6 6 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 1 1 1 1 -0.03 -0.04 0.05 0.01 0.10 -0.03 -0.03 0.06 0.00 -0.02 0.08 -0.01 0.00 0.01 0.02 -0.02 0.07 -0.02 0.07 0.01 0.01 -0.06 0.00 0.00 -0.08 0.06 0.00 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