Gaussian 09 GINC-KIMIK2034 CBGUSER 000041892 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,10,5,9,8,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3/rA:28OOOCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s8;s3s4;s6s8;s7s9;s8;s9;s13;s14s15;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6243.inp" -scrdir="/scratch/" chk=000041892.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041892 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 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 4 6 5 7 10 28 5 10 17 18 19 7 11 12 9 11 13 12 14 20 21 22 23 15 24 16 25 16 26 27 1.4341 1.3701 1.431 1.3703 1.4171 0.9725 1.5228 1.5217 1.0987 1.0976 1.0949 1.3935 1.3955 1.3956 1.4157 1.4044 1.4044 1.4045 1.4044 1.095 1.094 1.0886 1.0885 1.3951 1.0881 1.3952 1.0881 1.3916 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 5 10 1 1 1 5 5 10 2 2 2 4 4 18 1 1 7 2 2 6 9 9 11 8 8 12 3 3 3 4 4 20 6 6 8 7 7 9 8 8 15 9 9 16 13 13 16 14 14 15 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 6 7 28 5 10 17 10 17 17 4 18 19 18 19 19 7 11 11 6 12 12 11 13 13 12 14 14 4 20 21 20 21 21 8 22 22 9 23 23 15 24 24 16 25 25 16 26 26 15 27 27 112.1379 111.9646 107.5767 109.6784 107.7366 107.2142 111.352 111.1431 109.5705 110.187 108.4277 107.4034 111.9164 110.7251 108.0336 122.8382 117.0533 120.1067 122.8415 117.0693 120.0877 119.3673 119.2552 121.3773 119.3758 119.2587 121.3653 108.715 107.7384 108.5127 111.5597 111.374 108.828 120.5185 119.3298 120.1483 120.516 119.3341 120.1465 120.7056 120.5296 118.7648 120.699 120.5413 118.7597 120.039 119.9524 120.0086 120.0424 119.9508 120.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 7 7 7 5 5 28 28 28 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 1 1 11 11 1 1 7 7 2 2 6 6 11 11 13 13 9 9 13 13 9 9 11 11 8 8 14 14 8 8 12 12 8 8 24 24 9 9 25 25 13 13 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 6 6 5 5 5 7 7 10 10 10 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 10 17 7 11 4 18 19 6 12 4 20 21 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 2 12 2 12 8 22 8 22 9 23 9 23 12 14 12 14 6 22 6 22 15 24 15 24 7 23 7 23 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 46.3613 167.7179 -74.4249 -15.8609 164.6362 46.4703 -76.3278 167.1594 -15.6752 164.7582 -58.4107 62.6347 -179.6916 -64.1388 56.5887 177.1864 176.7053 -62.5671 58.0306 54.2394 174.967 -64.4353 59.2222 -59.4458 178.7329 179.5295 60.8614 -60.9598 -57.1033 -175.7713 62.4074 -1.122 178.4321 178.3663 -2.0797 -179.0111 0.3159 1.4718 -179.2013 -178.9801 0.3542 1.4407 -179.225 -0.4192 179.7773 179.7407 -0.0628 -0.2187 -179.5402 179.6179 0.2964 0.0546 179.986 -179.7822 0.1492 -0.1883 -179.5172 179.611 0.2821 0.02 179.9717 -179.7795 0.1723 -0.0025 179.9694 -179.935 0.0368 0.0324 179.9928 -179.9202 0.0402 -0.0413 179.9983 179.9868 0.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6571 LenP2D= 22302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.76D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00852 0.01082 0.01786 0.01983 0.01997 0.01999 0.02013 0.02081 0.02087 0.02088 0.02091 0.02093 0.02094 0.02133 0.02140 0.02166 0.02169 0.02182 0.03856 0.04803 0.05215 0.05605 0.05875 0.06183 0.08452 0.11396 0.11710 0.11848 0.13389 0.14632 0.15834 0.15999 0.16000 0.16000 0.16007 0.16139 0.18020 0.19240 0.21165 0.22000 0.22074 0.22597 0.23383 0.23917 0.24555 0.24952 0.24999 0.28632 0.31003 0.33362 0.33875 0.34195 0.34263 0.34686 0.34847 0.34978 0.35028 0.35038 0.35084 0.35265 0.35328 0.37999 0.39357 0.41270 0.41886 0.43076 0.43919 0.44591 0.44922 0.45745 0.45799 0.45938 0.46563 0.49141 0.49989 0.51331 0.53753 RFO step: Lambda=-1.56928972D-07. 1 2 0.00077047 0.00000076 0.00000062 0.00000019 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 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 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 2.82110 2.67294 2.79532 2.67153 2.76136 1.87539 2.89206 2.89466 2.09421 2.09414 2.08218 2.72294 2.63061 2.63168 2.74368 2.70396 2.71085 2.70340 2.71127 2.09951 2.08428 2.06939 2.06911 2.63955 2.07216 2.63938 2.07200 2.70653 2.07019 2.07021 1.99593 1.98842 1.87417 1.89986 1.82733 1.88225 1.99935 1.92362 1.92562 1.92466 1.90911 1.83498 1.92796 1.94718 1.91768 2.11382 2.06942 2.09989 2.12349 2.06352 2.09610 2.07763 2.07642 2.12910 2.07849 2.07582 2.12884 1.93731 1.94153 1.84341 1.90909 1.92575 1.90585 2.10634 2.07648 2.10034 2.10766 2.07261 2.10289 2.10768 2.07552 2.09998 2.10783 2.07506 2.10030 2.09924 2.09710 2.08685 2.09939 2.09702 2.08678 0.81923 2.96468 -1.26771 -0.29639 2.85705 0.81642 -1.30718 2.91758 -0.27997 2.87541 -0.92437 1.20574 -3.01170 -1.09160 1.02080 -3.12393 -3.13004 -1.01764 1.12082 0.96941 3.08181 -1.06292 1.03589 -1.11302 3.07329 3.11551 0.96660 -1.13028 -0.98499 -3.13390 1.05241 0.00397 3.13152 3.13351 -0.02213 3.14074 -0.00911 0.01090 -3.13895 3.14076 -0.00991 0.01274 -3.13794 -0.01819 3.13205 3.13268 -0.00026 0.00911 -3.12411 3.14114 0.00791 0.00033 3.14088 -3.13170 0.00885 0.00726 -3.12509 3.13993 0.00758 0.00034 3.14158 -3.13234 0.00890 -0.00045 3.14106 -3.14100 0.00051 -0.00046 3.14145 3.14148 0.00021 0.00052 -3.14139 -3.14099 0.00029 -0.00011 0.00006 -0.00009 0.00004 -0.00003 0.00003 0.00008 -0.00004 0.00003 0.00003 0.00000 0.00009 -0.00003 -0.00003 0.00010 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00003 -0.00022 -0.00010 -0.00016 0.00004 0.00014 0.00002 0.00012 0.00014 0.00003 0.00005 0.00004 0.00006 0.00021 -0.00004 0.00002 -0.00005 0.00003 0.00008 0.00014 0.00002 0.00003 0.00008 0.00000 0.00007 0.00000 -0.00004 0.00004 0.00005 -0.00005 0.00002 0.00027 -0.00010 0.00044 0.00009 -0.00005 -0.00022 -0.00012 -0.00002 0.00017 0.00020 -0.00026 0.00018 -0.00024 -0.00003 0.00006 -0.00003 0.00000 0.00006 -0.00005 -0.00006 -0.00003 0.00009 -0.00005 -0.00003 0.00008 0.00016 -0.00007 0.00021 0.00013 -0.00038 -0.00005 0.00009 -0.00022 0.00012 0.00010 -0.00020 0.00010 0.00002 0.00016 -0.00018 0.00001 0.00017 -0.00019 0.00001 -0.00015 0.00014 0.00001 -0.00016 0.00014 0.00020 0.00034 0.00046 0.00000 -0.00006 -0.00006 0.00017 0.00025 0.00031 0.00024 0.00134 0.00156 0.00158 -0.00022 -0.00019 -0.00056 -0.00068 -0.00065 -0.00102 -0.00030 -0.00027 -0.00064 -0.00111 -0.00121 -0.00099 -0.00096 -0.00106 -0.00084 -0.00139 -0.00149 -0.00127 -0.00032 -0.00025 -0.00026 -0.00019 0.00018 0.00015 0.00012 0.00009 0.00018 0.00016 0.00012 0.00009 -0.00010 -0.00004 -0.00004 0.00001 0.00003 0.00006 -0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00003 0.00003 0.00005 -0.00003 -0.00001 -0.00001 -0.00003 0.00005 0.00003 0.00001 -0.00004 0.00002 -0.00003 0.00001 -0.00005 0.00003 -0.00003 -0.00001 0.00005 0.00004 0.00010 -0.00023 0.00012 -0.00014 0.00009 -0.00003 0.00002 0.00015 -0.00012 0.00000 -0.00001 -0.00002 0.00014 -0.00007 -0.00007 0.00010 -0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00006 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00005 0.00003 -0.00007 0.00001 -0.00030 0.00009 -0.00006 0.00006 0.00019 -0.00002 -0.00001 -0.00008 -0.00004 0.00004 0.00013 -0.00005 0.00000 0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00009 0.00021 -0.00004 0.00006 -0.00023 -0.00010 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00011 0.00008 0.00003 -0.00012 0.00008 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00021 -0.00002 0.00009 -0.00006 -0.00012 -0.00015 -0.00007 -0.00016 0.00027 0.00019 0.00109 0.00138 0.00134 -0.00016 -0.00022 -0.00007 0.00025 0.00018 0.00034 -0.00001 -0.00008 0.00008 -0.00055 -0.00091 -0.00068 -0.00077 -0.00113 -0.00090 -0.00058 -0.00094 -0.00071 -0.00022 -0.00013 -0.00016 -0.00007 0.00007 0.00003 0.00001 -0.00003 0.00014 0.00005 0.00005 -0.00004 -0.00008 -0.00008 -0.00005 -0.00005 0.00006 0.00010 0.00004 0.00007 0.00005 0.00004 0.00008 0.00007 0.00002 0.00011 0.00002 0.00011 0.00004 0.00006 0.00004 0.00006 -0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00003 -0.00005 0.00001 0.00002 -0.00003 -0.00002 -0.00007 -0.00037 0.00009 -0.00036 -0.00001 -0.00018 0.00006 0.00029 -0.00010 0.00013 0.00013 0.00001 0.00019 -0.00003 -0.00002 0.00030 -0.00005 -0.00001 -0.00005 0.00000 0.00009 0.00008 0.00005 0.00005 0.00005 0.00002 0.00006 0.00002 -0.00001 0.00002 0.00003 -0.00010 0.00005 0.00020 -0.00009 0.00014 0.00018 -0.00010 -0.00016 0.00007 -0.00005 0.00016 0.00012 -0.00031 0.00021 -0.00011 -0.00007 0.00006 0.00001 -0.00002 0.00009 -0.00006 -0.00006 -0.00004 0.00010 -0.00003 -0.00006 0.00009 0.00025 0.00013 0.00017 0.00019 -0.00061 -0.00015 0.00006 -0.00020 0.00014 0.00008 -0.00020 0.00012 0.00005 0.00005 -0.00009 0.00005 0.00005 -0.00010 0.00000 -0.00015 0.00015 0.00001 -0.00016 0.00015 0.00041 0.00032 0.00055 -0.00006 -0.00018 -0.00021 0.00010 0.00009 0.00058 0.00042 0.00243 0.00294 0.00293 -0.00038 -0.00041 -0.00063 -0.00043 -0.00047 -0.00068 -0.00031 -0.00035 -0.00056 -0.00165 -0.00212 -0.00167 -0.00173 -0.00219 -0.00175 -0.00197 -0.00243 -0.00199 -0.00054 -0.00038 -0.00042 -0.00026 0.00024 0.00018 0.00012 0.00006 0.00032 0.00021 0.00017 0.00006 -0.00018 -0.00012 -0.00009 -0.00004 0.00009 0.00015 0.00001 0.00007 0.00004 0.00002 0.00012 0.00010 0.00004 0.00016 -0.00001 0.00010 0.00003 0.00003 0.00009 0.00009 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00003 2.82073 2.67303 2.79496 2.67152 2.76117 1.87545 2.89235 2.89456 2.09434 2.09426 2.08219 2.72314 2.63058 2.63166 2.74398 2.70392 2.71084 2.70335 2.71127 2.09960 2.08436 2.06944 2.06916 2.63961 2.07218 2.63944 2.07203 2.70652 2.07022 2.07024 1.99583 1.98847 1.87437 1.89977 1.82747 1.88242 1.99925 1.92346 1.92568 1.92461 1.90927 1.83510 1.92765 1.94739 1.91757 2.11375 2.06948 2.09990 2.12346 2.06361 2.09603 2.07758 2.07637 2.12920 2.07846 2.07576 2.12893 1.93756 1.94166 1.84358 1.90928 1.92514 1.90570 2.10639 2.07628 2.10048 2.10773 2.07241 2.10300 2.10773 2.07557 2.09989 2.10788 2.07511 2.10019 2.09924 2.09695 2.08700 2.09939 2.09686 2.08693 0.81964 2.96500 -1.26716 -0.29645 2.85687 0.81621 -1.30708 2.91767 -0.27939 2.87584 -0.92194 1.20868 -3.00878 -1.09198 1.02038 -3.12455 -3.13047 -1.01811 1.12014 0.96910 3.08146 -1.06348 1.03423 -1.11513 3.07162 3.11378 0.96441 -1.13202 -0.98696 -3.13633 1.05042 0.00343 3.13114 3.13309 -0.02238 3.14098 -0.00893 0.01102 -3.13889 3.14109 -0.00970 0.01291 -3.13788 -0.01836 3.13193 3.13259 -0.00030 0.00920 -3.12396 3.14114 0.00798 0.00036 3.14090 -3.13158 0.00896 0.00731 -3.12493 3.13992 0.00768 0.00037 -3.14157 -3.13226 0.00899 -0.00048 3.14102 -3.14100 0.00050 -0.00048 3.14143 3.14146 0.00019 0.00054 -3.14137 -3.14096 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000023 0.005233 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.468121e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 4 6 5 7 10 28 5 10 17 18 19 7 11 12 9 11 13 12 14 20 21 22 23 15 24 16 25 16 26 27 1.4929 1.4145 1.4792 1.4137 1.4612 0.9924 1.5304 1.5318 1.1082 1.1082 1.1018 1.4409 1.3921 1.3926 1.4519 1.4309 1.4345 1.4306 1.4347 1.111 1.103 1.0951 1.0949 1.3968 1.0965 1.3967 1.0965 1.4322 1.0955 1.0955 -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 = 0.0001|-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 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 4 5 10 1 1 1 5 5 10 2 2 2 4 4 18 1 1 7 2 2 6 9 9 11 8 8 12 3 3 3 4 4 20 6 6 8 7 7 9 8 8 15 9 9 16 13 13 16 14 14 15 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 6 7 28 5 10 17 10 17 17 4 18 19 18 19 19 7 11 11 6 12 12 11 13 13 12 14 14 4 20 21 20 21 21 8 22 22 9 23 23 15 24 24 16 25 25 16 26 26 15 27 27 114.3584 113.9283 107.382 108.8538 104.6982 107.8448 114.5545 110.2154 110.3298 110.2749 109.3841 105.1364 110.4639 111.5652 109.8749 121.1129 118.569 120.3146 121.6669 118.2309 120.0975 119.0395 118.9698 121.9884 119.0889 118.9355 121.9737 110.9997 111.2417 105.6196 109.3826 110.3375 109.197 120.6843 118.9737 120.3404 120.7599 118.7516 120.4865 120.7613 118.9187 120.32 120.7699 118.892 120.3381 120.2775 120.1549 119.5676 120.286 120.1503 119.5637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 7 7 7 5 5 28 28 28 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 1 1 11 11 1 1 7 7 2 2 6 6 11 11 13 13 9 9 13 13 9 9 11 11 8 8 14 14 8 8 12 12 8 8 24 24 9 9 25 25 13 13 26 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 4 4 4 6 6 5 5 5 7 7 10 10 10 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 10 17 7 11 4 18 19 6 12 4 20 21 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 2 12 2 12 8 22 8 22 9 23 9 23 12 14 12 14 6 22 6 22 15 24 15 24 7 23 7 23 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 46.9383 169.8638 -72.6344 -16.982 163.6969 46.7777 -74.8962 167.1652 -16.0412 164.749 -52.9627 69.0838 -172.5578 -62.5441 58.4873 -178.9878 -179.338 -58.3066 64.2183 55.543 176.5744 -60.9007 59.352 -63.7712 176.0865 178.5053 55.3821 -64.7602 -56.4359 -179.559 60.2987 0.2276 179.4229 179.537 -1.2677 179.9512 -0.5219 0.6245 -179.8486 179.9525 -0.5679 0.7298 -179.7905 -1.0422 179.4535 179.4894 -0.015 0.5221 -178.9984 179.9738 0.4534 0.0187 179.9594 -179.4334 0.5073 0.4162 -179.0544 179.9048 0.4342 0.0193 -180.0005 -179.4701 0.5101 -0.026 179.9693 -179.9659 0.0294 -0.0266 179.9918 179.9935 0.012 0.0299 -179.9884 -179.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,11,10,5,9,8,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3/rA:28OOOCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s8;s3s4;s6s8;s7s9;s8;s9;s13;s14s15;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.879652 0.000000 2.759457 4.811345 0.000000 1.434054 2.422885 2.389037 0.000000 2.417853 1.430967 3.744975 1.522764 0.000000 1.370131 2.427020 4.090133 2.326934 2.687386 0.000000 2.426850 1.370282 4.922289 2.692893 2.322106 1.393456 0.000000 3.656207 4.176908 6.287582 4.742662 4.928269 2.431114 2.807823 0.000000 4.176482 3.656644 6.863654 4.933429 4.738129 2.807549 2.431275 1.415723 0.000000 2.387780 3.771051 1.417130 1.521658 2.514273 3.623927 4.153777 6.019015 6.357015 0.000000 2.358777 3.688834 4.931520 3.601508 4.071310 1.395477 2.416584 1.404441 2.434518 4.746479 0.000000 3.688656 2.359232 6.267762 4.076891 3.597609 2.416481 1.395623 2.434687 1.404515 5.548486 2.793449 0.000000 4.807760 5.580821 7.300027 6.010274 6.300173 3.722342 4.212145 1.404418 2.433105 7.195262 2.449247 3.713279 0.000000 5.580405 4.808135 8.258931 6.305380 6.006066 4.211877 3.722426 2.433151 1.404421 7.746640 3.713173 2.449170 2.788480 0.000000 6.060985 6.383328 8.617529 7.169848 7.290277 4.864061 5.059632 2.433019 2.808878 8.438651 3.723486 4.213335 1.395087 2.413960 0.000000 6.382881 6.061411 9.039191 7.295219 7.165348 5.059391 4.864219 2.808859 2.433016 8.678849 4.213242 3.723492 2.413846 1.395171 1.391633 0.000000 2.048456 2.658421 2.619156 1.098682 2.175508 2.678584 2.920954 4.896494 5.027533 2.154658 3.855629 4.178416 6.141354 6.346136 7.250921 7.338311 0.000000 2.679539 2.060452 4.099113 2.184338 1.097630 2.950961 2.705556 5.061100 4.927833 2.810394 4.210585 3.882888 6.380250 6.171656 7.372325 7.283255 3.096609 0.000000 3.370673 2.045427 4.059939 2.167425 1.094922 3.731394 3.233121 5.945550 5.642076 2.755537 5.125075 4.396093 7.331850 6.843231 8.278913 8.067464 2.552093 1.774190 0.000000 2.657531 4.123009 2.037867 2.176950 2.790136 3.870322 4.450787 6.190004 6.578485 1.095022 4.910106 5.820686 7.322526 7.961892 8.577825 8.857596 3.076555 2.640884 3.123339 0.000000 3.352943 4.086568 2.046826 2.173838 2.787675 4.470483 4.755899 6.894410 7.084485 1.093965 5.686990 6.131258 8.127146 8.442898 9.324086 9.463058 2.523728 3.190927 2.579281 1.780178 0.000000 2.566254 4.571346 4.750638 3.958196 4.702824 2.149584 3.398032 2.166403 3.424869 4.836961 1.088620 3.881990 2.694782 4.595775 4.084549 4.857997 4.238768 4.785144 5.750485 4.938940 5.860982 0.000000 4.571236 2.566837 7.015069 4.708450 3.955586 3.397914 2.149672 3.424888 2.166361 6.171697 3.881883 1.088512 4.595698 2.694546 4.857915 4.084397 4.754726 4.260723 4.551538 6.462467 6.610670 4.970371 0.000000 4.942984 6.223091 7.213271 6.261790 6.753479 4.090800 4.863338 2.169970 3.425845 7.288543 2.701110 4.600326 1.088065 3.876351 2.142678 3.391029 6.420156 6.799610 7.810647 7.374040 8.283608 2.488300 5.555500 0.000000 6.222823 4.943487 8.865476 6.758962 6.258365 4.863174 4.090962 3.425950 2.170092 8.233608 4.600283 2.701121 3.876343 1.088059 3.391082 2.142694 6.765942 6.447540 6.976966 8.471869 8.828164 5.555621 2.488181 4.964062 0.000000 6.958640 7.454004 9.433230 8.130227 8.321476 5.829917 6.119039 3.415108 3.895030 9.345919 4.600201 5.299480 2.153855 3.398468 1.086152 2.151346 8.207279 8.378908 9.325391 9.461621 10.265209 4.777695 5.928035 2.461008 4.284601 0.000000 7.453487 6.959005 10.111511 8.326414 8.125883 6.118719 5.829989 3.894936 3.415040 9.729671 5.299311 4.600119 3.398277 2.153851 2.151264 1.086077 8.344460 8.238901 8.989275 9.909904 10.489173 5.928048 4.777469 4.284492 2.460941 2.478000 0.000000 2.345195 4.865640 0.972535 2.524408 3.936619 3.662414 4.711282 5.677178 6.412756 1.945885 4.286824 5.994661 6.583848 7.801374 7.936999 8.469727 2.853214 4.186131 4.480749 2.288695 2.845213 3.954865 6.847971 6.405980 8.498241 8.699338 9.552037 0.000000 1.4901188 0.2885575 0.2451330 -9.96917 -9.96748 -9.95759 -9.90954 -9.90920 -9.90383 -9.90236 -9.89826 -9.89802 -9.89770 -9.89738 -1.03231 -0.99517 -0.95296 -0.81009 -0.76690 -0.72639 -0.71155 -0.67508 -0.66716 -0.63065 -0.59557 -0.58505 -0.54880 -0.53630 -0.50925 -0.50230 -0.48273 -0.45961 -0.44409 -0.43054 -0.42247 -0.40557 -0.40054 -0.39877 -0.38724 -0.37703 -0.37251 -0.36546 -0.35570 -0.35302 -0.33178 -0.30722 -0.30538 -0.29896 -0.28694 -0.27396 -0.26223 -0.24849 -0.22709 -0.19789 -0.18207 -0.06962 -0.02551 -0.00796 0.02289 0.06064 0.06167 0.07363 0.08631 0.10757 0.11332 0.11660 0.11795 0.12051 0.13702 0.14233 0.14438 0.15704 0.17090 0.17606 0.18212 0.19152 0.19906 0.20965 0.21412 0.22105 0.23110 0.23814 0.24834 0.25318 0.25507 0.26308 0.27117 0.27551 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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 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13223 0.85942 0.93829 0.90084 0.98962 1.17858 1.30199 0.16993 0.36575 0.43707 1.13226 0.85938 0.94389 0.89167 0.99570 1.17220 1.29524 0.14475 0.35358 0.42943 1.13226 0.85956 0.94307 0.88969 1.19592 1.00761 1.26952 0.40866 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0.75381 0.51739 0.94451 0.92271 0.76322 0.14255 -0.02147 0.24385 0.51497 0.21665 0.51536 0.26153 0.51662 0.24802 0.51891 0.27887 0.51858 0.26140 0.51487 0.22645 0.51428 0.22315 0.52068 0.23489 0.52056 0.23416 0.52077 0.24610 0.52080 0.24596 0.49171 0.14905 -0.3199 -0.7930 1.2513 1.5156 -88.7238 -89.0030 -96.7114 8.7093 -6.2817 1.8399 2.7556 2.4764 -5.2320 8.7093 -6.2817 1.8399 82.0510 16.3431 0.0872 26.1488 -55.8802 24.6073 -8.7008 -3.9662 4.4221 -4.3918 -4600.9539 -857.8778 -142.2179 306.0727 -128.0818 -14.9775 8.6099 3.8098 -3.9227 -909.0264 -843.7757 -190.1499 54.1650 -16.0161 4.8642 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,11,10,5,9,8,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3/rA:28OOOCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s8;s3s4;s6s8;s7s9;s8;s9;s13;s14s15;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913991 0.000000 2.804151 4.935345 0.000000 1.492861 2.469652 2.466957 0.000000 2.459149 1.479219 3.852157 1.530412 0.000000 1.414458 2.492718 4.177692 2.443593 2.796163 0.000000 2.486612 1.413711 5.057585 2.803826 2.425492 1.440919 0.000000 3.734587 4.263148 6.381444 4.881442 5.060897 2.453192 2.849608 0.000000 4.261347 3.731733 6.990858 5.070888 4.866427 2.846958 2.454342 1.451892 0.000000 2.394875 3.861697 1.461247 1.531786 2.576215 3.700026 4.265432 6.112965 6.473468 0.000000 2.412829 3.756475 4.992044 3.715316 4.178985 1.392059 2.457431 1.430875 2.484404 4.806582 0.000000 3.751541 2.408430 6.397012 4.185849 3.698175 2.455243 1.392624 2.484777 1.430577 5.656865 2.842047 0.000000 4.918724 5.697044 7.407979 6.180775 6.463731 3.774066 4.283759 1.434519 2.486646 7.311710 2.505991 3.788639 0.000000 5.695555 4.914003 8.416052 6.472751 6.165082 4.281337 3.775078 2.486397 1.434741 7.895973 3.788425 2.505746 2.840862 0.000000 6.168789 6.496198 8.730131 7.336908 7.451638 4.914558 5.121914 2.461409 2.853006 8.558514 3.778477 4.283315 1.396792 2.453518 0.000000 6.496914 6.165266 9.179127 7.462692 7.322833 5.119778 4.915932 2.852615 2.461629 8.816249 4.283208 3.778235 2.453492 1.396700 1.432237 0.000000 2.114406 2.694281 2.707254 1.108208 2.177706 2.792500 3.026365 5.039540 5.166604 2.180372 3.971750 4.288336 6.317060 6.515159 7.423342 7.509143 0.000000 2.702186 2.122320 4.170355 2.180842 1.108169 3.054937 2.813715 5.203861 5.072326 2.832684 4.323067 3.998127 6.554472 6.350034 7.548574 7.459803 3.099774 0.000000 3.433182 2.062358 4.230091 2.189937 1.101842 3.836137 3.310337 6.062054 5.741993 2.892095 5.227238 4.464722 7.480657 6.969554 8.419498 8.195299 2.543570 1.808955 0.000000 2.653485 4.156863 2.132127 2.170324 2.795035 3.919016 4.514608 6.260978 6.657012 1.111013 4.958382 5.879217 7.423873 8.070432 8.676211 8.962426 3.095162 2.595935 3.208923 0.000000 3.375870 4.221561 2.054175 2.176519 2.878820 4.575775 4.906610 7.018035 7.238737 1.102952 5.769629 6.283215 8.268986 8.633697 9.474260 9.636808 2.524890 3.249607 2.760181 1.804637 0.000000 2.614452 4.637394 4.777361 4.061898 4.802435 2.147996 3.445284 2.197636 3.483265 4.873447 1.095075 3.936904 2.757392 4.679209 4.147446 4.940238 4.345167 4.887598 5.853629 4.983101 5.909936 0.000000 4.629480 2.603755 7.152021 4.803506 4.040804 3.442168 2.145969 3.484322 2.198811 6.283192 3.936718 1.094927 4.680590 2.759412 4.942064 4.149355 4.851389 4.363340 4.599466 6.514834 6.772622 5.031415 0.000000 5.032032 6.322474 7.281919 6.409657 6.895263 4.120474 4.923913 2.186676 3.477243 7.371431 2.734593 4.667381 1.096538 3.937400 2.167914 3.451007 6.574963 6.949117 7.944703 7.453541 8.384584 2.529914 5.633724 0.000000 6.318891 5.024653 9.016018 6.901202 6.391910 4.920992 4.120461 3.476839 2.186516 8.371217 4.666846 2.733840 3.937319 1.096457 3.451055 2.167957 6.908907 6.603664 7.072931 8.561516 9.012192 5.632295 2.531662 5.033856 0.000000 7.080370 7.577523 9.551090 8.310332 8.494444 5.891987 6.193292 3.455264 3.948428 9.474220 4.667948 5.378794 2.165292 3.439222 1.095499 2.190862 8.393092 8.566691 9.478635 9.573373 10.420524 4.855671 6.020217 2.500669 4.348059 0.000000 7.577933 7.075765 10.263302 8.504653 8.295570 6.191083 5.893126 3.948046 3.455453 9.880276 5.378696 4.667603 3.439216 2.165168 2.190828 1.095508 8.526061 8.429117 9.127341 10.025405 10.678933 6.018365 4.857622 4.347984 2.500763 2.513324 0.000000 2.344927 4.925526 0.992413 2.575093 4.015773 3.673526 4.769512 5.689007 6.454208 1.996640 4.272981 6.040455 6.612668 7.868553 7.966171 8.522201 2.881404 4.259316 4.616466 2.436331 2.870914 3.917851 6.900753 6.404258 8.557876 8.737141 9.613891 0.000000 1.4151751 0.2787127 0.2360218 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6542 LenP2D= 22090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.08D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.057247985382 -727.092865444066 -0.035617458684 -727.245566456354 -0.152701012288 -727.271974380853 -0.026407924499 -727.292280439913 -0.020306059060 -727.293854665388 -0.001574225475 -727.293875398073 -0.000020732684 -727.293884558263 -0.000009160190 -727.293914102430 -0.000029544168 -727.293912920354 0.000001182076 -727.293914452573 -0.000001532219 -727.293914475662 -0.000000023089 -727.293914491735 -0.000000016072 -727.293914492549 -0.000000000814 -727.293914492568 -0.000000000019 -727.293914492569 -0.000000000001 -727.293914493 16 7.250238645527e+02 -3.803752591282e+03 1.298358597205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25863626e-01 -3.12003040e-01 4.92304227e-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 8 8 8 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 -0.013484279 0.022873259 0.010334259 -0.003559158 -0.026434315 -0.008278907 -0.021623728 0.017886122 -0.020422546 -0.024390991 -0.019293563 0.003441144 -0.017352177 -0.001955559 0.001539727 0.027111495 0.035060958 0.004702676 0.032926242 -0.024023792 -0.005332291 -0.005178434 0.012971268 0.002823271 -0.001065283 -0.014040049 -0.002688852 0.006123163 -0.004587081 0.005219307 -0.013790505 0.000558055 -0.000150969 -0.012011425 -0.005080147 0.000386823 0.019840489 0.012882717 0.000772085 0.023340253 -0.005160264 -0.001502872 -0.005780565 0.026120477 0.002779731 0.003313147 -0.026599577 -0.002709725 -0.002443100 -0.004296918 -0.006767007 -0.002231803 0.004909814 0.007764064 -0.002515742 -0.003792275 -0.002714718 0.002216259 -0.007855612 0.012867854 -0.003284216 -0.002430948 -0.004146026 -0.002328593 0.003617014 0.000081010 -0.001347102 -0.004180173 -0.000024953 -0.003314484 0.005098569 0.000688844 -0.001439488 -0.005876737 -0.000636828 0.004607125 0.004492800 0.000261537 0.005915440 -0.002646915 -0.000460697 0.011747460 0.011782873 0.002174059 0.035060958 0.012015997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.312039081174 -727.312047230784 -0.000008149609 -727.312046546566 0.000000684218 -727.312047483302 -0.000000936736 -727.312047500026 -0.000000016724 -727.312047506840 -0.000000006814 -727.312047507056 -0.000000000216 -727.312047507095 -0.000000000039 -727.312047507103 -0.000000000008 -727.312047507 9 7.238169612883e+02 -3.762838417872e+03 1.278728923218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 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 -18.808902 -18.805861 -18.766052 -9.980209 -9.975711 -9.975160 -9.973527 -9.962886 -9.919877 -9.919609 -9.910931 -9.909501 -9.905831 -9.905662 -9.905404 -9.905234 -1.000158 -0.967049 -0.934143 -0.799727 -0.759073 -0.722172 -0.707544 -0.669091 -0.661485 -0.630626 -0.585586 -0.575039 -0.544191 -0.535549 -0.498951 -0.493785 -0.473368 -0.453016 -0.440303 -0.423622 -0.418582 -0.404989 -0.398111 -0.386200 -0.382945 -0.374972 -0.372474 -0.361082 -0.354523 -0.343991 -0.326150 -0.310446 -0.304656 -0.297180 -0.289323 -0.275258 -0.259743 -0.247990 -0.228616 -0.197638 -0.187927 -0.069728 -0.036651 -0.012218 -0.001924 0.051111 0.052600 0.062500 0.076513 0.101209 0.108270 0.109897 0.112955 0.115967 0.129898 0.132095 0.138571 0.141099 0.159288 0.162143 0.167462 0.179575 0.183380 0.197797 0.198876 0.212394 0.224443 0.227690 0.238373 0.246468 0.250856 0.258016 0.264464 0.273500 0.293201 0.303699 0.305404 0.309492 0.319221 0.340934 0.347857 0.350374 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2.153114 2.771705 2.742304 2.643343 2.810044 2.752288 2.764618 2.951605 2.911046 2.785470 2.777372 2.920210 2.928030 2.896416 2.927053 2.933669 2.751540 2.831628 2.901115 2.919726 2.637666 2.762802 2.787375 2.617473 2.764259 2.730984 3.051460 3.024387 2.719843 2.883939 2.853753 2.916193 2.877266 4.782766 5.390398 5.472410 57.408821 57.410411 57.411791 57.401478 57.407261 57.399554 57.392978 57.384266 57.401998 57.406120 57.400676 57.390600 57.377510 105.851433 105.842663 105.840089 7.238169612883D+02 PT1241.600S Mon May 8 22:47:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.273720 -0.218106 -0.420003 -0.075308 -0.360980 0.236337 0.226137 0.443069 0.443641 -0.372110 -0.620116 -0.617716 -0.433687 -0.432738 -0.255331 -0.255037 0.268377 0.223110 0.235357 0.202222 0.220013 0.258678 0.262574 0.244434 0.245282 0.233136 0.233241 0.359246 0.00000 -9.97516 -9.97353 -9.96289 -9.91988 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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 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 -18.80890 -18.80586 -18.76605 -9.98021 -9.97571 -9.97516 -9.97353 -9.96289 -9.91988 -9.91961 -9.91093 -9.90950 -9.90583 -9.90566 -9.90540 -9.90523 -1.00016 -0.96705 -0.93414 -0.79973 -0.75907 -0.72217 -0.70754 -0.66909 -0.66149 -0.63063 -0.58559 -0.57504 -0.54419 -0.53555 -0.49895 -0.49379 -0.47337 -0.45302 -0.44030 -0.42362 -0.41858 -0.40499 -0.39811 -0.38620 -0.38295 -0.37497 -0.37247 -0.36108 -0.35452 -0.34399 -0.32615 -0.31045 -0.30466 -0.29718 -0.28932 -0.27526 -0.25974 -0.24799 -0.22862 -0.19764 -0.18793 -0.06973 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H 1S 2S 28 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 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 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85935 0.94228 0.92223 0.96682 1.16281 1.29230 0.19836 0.38487 0.45178 1.13237 0.85931 0.94849 0.90983 0.97147 1.15526 1.29091 0.17138 0.37002 0.44379 1.13236 0.85948 0.94832 0.90563 1.15592 1.00374 1.27601 0.39158 0.26917 0.48977 1.17444 0.81401 0.74889 0.53784 0.80109 0.81350 0.93763 0.02447 0.04061 0.16746 1.17438 0.81414 0.74485 0.62861 0.75831 0.90341 0.93811 0.08552 0.12475 0.15813 1.17437 0.81395 0.76695 0.28592 0.79200 0.91467 0.84905 -0.05396 -0.02675 0.21842 1.17437 0.81395 0.76654 0.29279 0.86526 0.84491 0.84722 -0.08044 0.01789 0.21921 1.17435 0.81386 0.75425 0.44210 0.91783 0.91046 0.78069 -0.08977 -0.32741 0.20314 1.17435 0.81386 0.75432 0.44180 0.92231 0.90631 0.77995 -0.07440 -0.34254 0.20354 1.17438 0.81420 0.74129 0.62650 0.91568 0.76116 0.92029 0.14530 0.08319 0.16050 1.17429 0.81399 0.74249 0.60154 0.90969 0.93490 0.79736 0.17043 0.21093 0.25489 1.17429 0.81399 0.74251 0.60633 0.90372 0.94205 0.79598 0.19870 0.17793 0.25280 1.17438 0.81403 0.75229 0.54807 0.91869 0.93069 0.76462 0.07628 0.18466 0.25393 1.17438 0.81403 0.75240 0.54825 0.91124 0.93845 0.76412 0.06439 0.19649 0.25311 1.17441 0.81415 0.75336 0.53383 0.93218 0.91472 0.75876 0.08186 0.03734 0.24685 1.17441 0.81415 0.75339 0.53389 0.93886 0.90816 0.75853 0.13554 -0.01715 0.24742 0.51078 0.22715 0.51021 0.26959 0.51225 0.25619 0.51128 0.29192 0.51398 0.27117 0.51118 0.23390 0.51070 0.23026 0.51632 0.24303 0.51626 0.24228 0.51619 0.25653 0.51619 0.25649 0.48164 0.16057 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 O O O 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 -0.313153 -0.252817 -0.431995 -0.059950 -0.330203 0.265372 0.238286 0.420489 0.420489 -0.342496 -0.610513 -0.608295 -0.417644 -0.416866 -0.247454 -0.247188 0.262071 0.220196 0.231556 0.196800 0.214857 0.254919 0.259040 0.240646 0.241465 0.227280 0.227317 0.357790 0.00000 -3.54940648e-02 -3.77050475e-01 3.99546841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0902 -0.9584 1.0155 1.3993 -88.4474 -89.2525 -97.2480 10.0828 -5.4188 1.4259 3.2019 2.3968 -5.5987 10.0828 -5.4188 1.4259 86.7734 15.3621 -0.9245 30.0881 -63.5673 20.4051 -10.7395 -3.9899 2.9766 -2.4490 -4751.2327 -901.8421 -143.6545 347.4886 -110.4793 -5.6437 6.5612 8.3215 -4.7669 -958.0962 -872.8650 -198.9366 47.7923 -10.4718 4.1827 0 -727.3120475 3.463E-9 5.051E-5 2.3805306,1.7819858,-4.1625163,7.4962824,-4.0287532,1.0601004 C01 [X(C13H12O3)] -0.0354941 -0.3770505 0.3995468 @ -0.000154320 -0.000064701 -0.000038051 -0.000123683 0.000020359 0.000047132 -0.000028397 -0.000043138 0.000040967 0.000055977 0.000179192 0.000047135 0.000089475 -0.000128353 -0.000041417 0.000070562 0.000117555 0.000015861 0.000073408 -0.000109924 -0.000023938 -0.000034855 0.000118614 0.000018460 0.000002809 -0.000124416 -0.000012727 0.000051478 0.000085459 -0.000037341 0.000005898 -0.000050199 -0.000005398 -0.000009276 0.000054996 0.000002589 0.000015157 -0.000014435 -0.000001904 0.000009452 0.000018600 0.000005243 0.000004958 -0.000000388 -0.000001397 0.000003599 0.000002118 0.000005266 -0.000008548 -0.000033718 -0.000034072 -0.000013420 0.000025283 0.000034211 0.000006593 -0.000009978 0.000005659 -0.000018286 -0.000018994 0.000020593 0.000004852 -0.000040696 -0.000025765 -0.000021317 0.000012264 -0.000004481 -0.000013288 -0.000018720 0.000007313 -0.000003922 0.000010005 -0.000001795 0.000000764 -0.000010158 0.000005070 -0.000002062 0.000016209 0.000000390 0.000004208 -0.000015379 0.000004081 0.000032186 0.000022542 -0.000031683 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,11,10,5,9,8,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3/rA:28OOOCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s8;s3s4;s6s8;s7s9;s8;s9;s13;s14s15;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000041892 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,10,5,9,8,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3/rA:28OOOCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s8;s3s4;s6s8;s7s9;s8;s9;s13;s14s15;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6772.inp" -scrdir="/scratch/" chk=000041892-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 000041892 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 16 16 16 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 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 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 (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| 0.000194 0.000053 0.006734 0.001616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.775671e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.9804730519 184 432 184 57 57 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 28 28 28 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,11,10,5,9,8,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3/rA:28OOOCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s8;s3s4;s6s8;s7s9;s8;s9;s13;s14s15;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913992 0.000000 2.804151 4.935345 0.000000 1.492862 2.469652 2.466957 0.000000 2.459149 1.479219 3.852158 1.530412 0.000000 1.414458 2.492718 4.177692 2.443593 2.796163 0.000000 2.486613 1.413712 5.057585 2.803826 2.425493 1.440919 0.000000 3.734587 4.263148 6.381444 4.881442 5.060898 2.453193 2.849608 0.000000 4.261347 3.731733 6.990858 5.070888 4.866428 2.846958 2.454341 1.451892 0.000000 2.394874 3.861697 1.461248 1.531785 2.576215 3.700025 4.265432 6.112964 6.473467 0.000000 2.412829 3.756475 4.992044 3.715316 4.178986 1.392059 2.457431 1.430875 2.484404 4.806581 0.000000 3.751541 2.408431 6.397012 4.185850 3.698176 2.455243 1.392624 2.484777 1.430577 5.656865 2.842047 0.000000 4.918724 5.697045 7.407979 6.180776 6.463732 3.774067 4.283759 1.434520 2.486646 7.311710 2.505991 3.788639 0.000000 5.695555 4.914003 8.416052 6.472751 6.165082 4.281337 3.775077 2.486397 1.434741 7.895972 3.788425 2.505745 2.840863 0.000000 6.168789 6.496198 8.730130 7.336908 7.451638 4.914558 5.121913 2.461408 2.853005 8.558513 3.778476 4.283315 1.396791 2.453518 0.000000 6.496914 6.165266 9.179127 7.462692 7.322834 5.119778 4.915932 2.852614 2.461628 8.816248 4.283208 3.778235 2.453492 1.396701 1.432236 0.000000 2.114406 2.694281 2.707254 1.108208 2.177706 2.792499 3.026366 5.039540 5.166604 2.180372 3.971751 4.288337 6.317061 6.515159 7.423342 7.509143 0.000000 2.702186 2.122320 4.170356 2.180842 1.108169 3.054937 2.813716 5.203860 5.072326 2.832684 4.323066 3.998128 6.554473 6.350033 7.548573 7.459803 3.099774 0.000000 3.433182 2.062358 4.230091 2.189937 1.101842 3.836136 3.310337 6.062054 5.741993 2.892094 5.227238 4.464722 7.480657 6.969553 8.419498 8.195299 2.543569 1.808955 0.000000 2.653485 4.156862 2.132126 2.170323 2.795034 3.919015 4.514608 6.260978 6.657011 1.111012 4.958381 5.879217 7.423873 8.070431 8.676210 8.962425 3.095161 2.595935 3.208922 0.000000 3.375870 4.221561 2.054176 2.176518 2.878820 4.575774 4.906610 7.018035 7.238737 1.102953 5.769629 6.283215 8.268986 8.633697 9.474260 9.636808 2.524890 3.249607 2.760180 1.804637 0.000000 2.614453 4.637395 4.777361 4.061899 4.802436 2.147997 3.445284 2.197636 3.483265 4.873447 1.095075 3.936904 2.757392 4.679209 4.147445 4.940237 4.345168 4.887598 5.853629 4.983101 5.909937 0.000000 4.629481 2.603755 7.152021 4.803506 4.040804 3.442168 2.145969 3.484322 2.198812 6.283192 3.936718 1.094928 4.680591 2.759412 4.942064 4.149355 4.851389 4.363340 4.599466 6.514833 6.772622 5.031416 0.000000 5.032032 6.322475 7.281919 6.409658 6.895263 4.120474 4.923913 2.186676 3.477243 7.371431 2.734593 4.667380 1.096537 3.937400 2.167914 3.451006 6.574964 6.949117 7.944703 7.453540 8.384584 2.529913 5.633724 0.000000 6.318891 5.024653 9.016018 6.901202 6.391910 4.920992 4.120460 3.476839 2.186515 8.371216 4.666845 2.733840 3.937319 1.096456 3.451055 2.167957 6.908907 6.603663 7.072931 8.561515 9.012192 5.632295 2.531662 5.033856 0.000000 7.080370 7.577523 9.551090 8.310332 8.494444 5.891987 6.193292 3.455264 3.948428 9.474220 4.667948 5.378794 2.165292 3.439223 1.095499 2.190862 8.393093 8.566690 9.478635 9.573372 10.420524 4.855671 6.020217 2.500668 4.348059 0.000000 7.577933 7.075765 10.263302 8.504653 8.295570 6.191083 5.893126 3.948046 3.455453 9.880275 5.378696 4.667602 3.439216 2.165168 2.190828 1.095508 8.526061 8.429117 9.127341 10.025405 10.678933 6.018365 4.857622 4.347984 2.500763 2.513325 0.000000 2.344927 4.925527 0.992412 2.575093 4.015773 3.673526 4.769512 5.689008 6.454208 1.996640 4.272981 6.040455 6.612669 7.868553 7.966171 8.522201 2.881404 4.259316 4.616466 2.436331 2.870914 3.917852 6.900754 6.404258 8.557876 8.737142 9.613891 0.000000 C13H12O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,12,11,10,5,9,8,4,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3/rA:28OOOCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s8;s3s4;s6s8;s7s9;s8;s9;s13;s14s15;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4151749 0.2787127 0.2360218 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6542 LenP2D= 22090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.08D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.095628741840 -727.117409693208 -0.021780951368 -727.264659090129 -0.147249396921 -727.290474928994 -0.025815838865 -727.310067585638 -0.019592656643 -727.312024784018 -0.001957198381 -727.312047642388 -0.000022858370 -727.312064308148 -0.000016665760 -727.312051082594 0.000013225555 -727.312050713055 0.000000369539 -727.312051354688 -0.000000641634 -727.312051378663 -0.000000023975 -727.312051392092 -0.000000013429 -727.312051392664 -0.000000000572 -727.312051392763 -0.000000000100 -727.312051392778 -0.000000000014 -727.312051393 16 7.238169549587e+02 -3.762838373228e+03 1.278728893824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 6.50D+02 1.73D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.75D+02 1.90D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 9.93D-01 1.07D-01. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 4.30D-04 1.80D-03. 64 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 7.55D-08 2.74D-05. 9 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 8.51D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.92D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.932 15.042 146.809 3.447 -4.063 72.307 477.619 32.987 317.512 7.460 -16.779 114.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1462.900S Mon May 8 22:53:24 2017 -18.80890 -18.80586 -18.76605 -9.98021 -9.97571 -9.97516 -9.97353 -9.96288 -9.91988 -9.91961 -9.91093 -9.90950 -9.90583 -9.90566 -9.90540 -9.90523 -1.00016 -0.96705 -0.93414 -0.79973 -0.75907 -0.72217 -0.70754 -0.66909 -0.66149 -0.63063 -0.58559 -0.57504 -0.54419 -0.53555 -0.49895 -0.49379 -0.47337 -0.45302 -0.44030 -0.42362 -0.41858 -0.40499 -0.39811 -0.38620 -0.38295 -0.37497 -0.37247 -0.36108 -0.35452 -0.34399 -0.32615 -0.31045 -0.30466 -0.29718 -0.28932 -0.27526 -0.25974 -0.24799 -0.22862 -0.19764 -0.18793 -0.06973 -0.03665 -0.01222 -0.00192 0.05111 0.05260 0.06250 0.07651 0.10121 0.10827 0.10990 0.11296 0.11597 0.12990 0.13209 0.13857 0.14110 0.15929 0.16214 0.16746 0.17957 0.18338 0.19780 0.19888 0.21239 0.22444 0.22769 0.23837 0.24647 0.25085 0.25801 0.26446 0.27350 0.29320 0.30370 0.30540 0.30949 0.31922 0.34093 0.34786 0.35037 0.35603 0.35893 0.36163 0.36434 0.36792 0.37628 0.37764 0.38846 0.39630 0.40482 0.40542 0.41620 0.42328 0.42648 0.43430 0.43892 0.44246 0.46849 0.48433 0.50260 0.51664 0.53274 0.55219 0.56062 0.57857 0.60525 0.62774 0.63708 0.63870 0.65610 0.69509 0.72192 0.73682 0.75953 0.76719 0.80718 0.82258 0.83823 0.84422 0.86311 0.87515 0.89430 0.92079 0.93818 0.94044 0.96466 0.97374 0.98503 1.00764 1.01927 1.03833 1.04716 1.05922 1.07002 1.08649 1.11441 1.13546 1.15009 1.18335 1.18744 1.19400 1.25118 1.29427 1.30931 1.37121 1.39982 1.46215 1.63853 1.77066 1.77587 22.25802 22.44417 22.45779 22.54773 22.55594 22.56942 22.57711 22.59773 22.67742 22.69292 22.74281 22.75985 22.78815 41.47865 41.54485 41.55221 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 O O O 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 -0.313144 -0.252813 -0.431995 -0.059958 -0.330191 0.265346 0.238302 0.420477 0.420476 -0.342492 -0.610502 -0.608289 -0.417638 -0.416857 -0.247458 -0.247190 0.262073 0.220197 0.231553 0.196794 0.214852 0.254918 0.259039 0.240646 0.241462 0.227283 0.227317 0.357789 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 O O O C C C C C C C C C C C C C -0.313144 -0.252813 -0.074206 0.202116 0.121559 0.265346 0.238302 0.420477 0.420476 0.069155 -0.355584 -0.349250 -0.176992 -0.175394 -0.020175 -0.019872 0.00000 3.33455767e-02 3.77123622e-01 3.99677161e-01 2.54932351e+02 1.50416103e+01 1.46809137e+02 3.44662407e+00 -4.06271723e+00 7.23074537e+01 -10.4679 -9.2937 0.0006 0.0007 0.0008 3.3564 49.0911 73.7272 106.4805 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.0257 73.7132 106.4785 135.1961 148.7961 193.3683 234.3958 275.6331 325.9860 328.2124 367.2876 415.3737 431.0443 441.3997 470.4067 479.3641 497.5372 516.7853 553.5070 590.0524 616.0034 688.9897 702.4260 734.2137 756.1140 771.0156 776.0441 840.1687 845.7153 885.6600 899.2659 909.7491 921.0116 956.0775 959.7161 985.6343 995.8849 1022.2249 1057.3487 1067.7660 1084.1878 1107.2626 1143.3258 1168.5174 1173.6267 1190.7927 1214.4199 1226.1773 1261.9757 1267.1216 1278.0557 1314.9396 1330.2078 1346.5980 1366.5117 1391.3877 1412.2078 1419.9076 1442.4841 1454.5471 1463.3104 1468.9366 1510.1583 1580.5594 1609.2675 1644.4994 2964.9183 2992.3549 3013.1103 3079.5614 3098.4585 3120.5995 3126.2184 3142.8924 3149.4575 3153.2025 3162.2636 3549.0808 5.6507 3.8972 4.4316 6.2679 3.6029 3.0837 3.6990 4.2677 5.3315 5.2046 4.0956 5.8028 3.4132 1.2909 2.5652 2.7120 5.2369 4.6908 3.7271 4.8745 6.5627 4.9208 5.3022 4.9957 1.2575 2.6203 3.8772 4.2120 1.3389 1.4314 1.8698 4.5135 1.6427 6.3034 1.4019 1.3331 4.5255 2.2757 2.5168 3.7548 2.8569 2.5518 1.6985 1.3618 1.1850 1.2127 1.2288 1.3181 1.6484 1.9810 2.4281 1.3500 1.7932 1.2403 1.3841 1.3005 5.6761 3.6153 2.5630 1.2074 1.3734 2.0933 4.1259 7.8955 6.2250 7.4365 1.0682 1.0685 1.0805 1.0961 1.1005 1.0854 1.0889 1.0950 1.0916 1.0920 1.1003 1.0655 0.0080 0.0125 0.0296 0.0675 0.0470 0.0679 0.1197 0.1910 0.3338 0.3303 0.3255 0.5899 0.3736 0.1482 0.3344 0.3672 0.7638 0.7381 0.6728 0.9999 1.4672 1.3763 1.5414 1.5867 0.4236 0.9178 1.3758 1.7518 0.5642 0.6615 0.8909 2.2009 0.8210 3.3948 0.7607 0.7630 2.6444 1.4011 1.6578 2.5223 1.9786 1.8433 1.3081 1.0956 0.9617 1.0131 1.0677 1.1676 1.5467 1.8740 2.3367 1.3753 1.8695 1.3251 1.5228 1.4834 6.6696 4.2946 3.1421 1.5051 1.7327 2.6612 5.5439 11.6212 9.4982 11.8491 5.5324 5.6372 5.7797 6.1244 6.2249 6.2278 6.2703 6.3727 6.3794 6.3971 6.4829 7.9076 0.7496 4.4985 2.6536 0.5225 1.4438 7.3740 3.8459 2.0601 1.8749 2.3810 4.3503 3.3080 5.6509 186.0896 23.0770 25.1060 2.3938 10.4263 1.5835 0.5373 6.4357 1.6883 5.3572 17.3541 57.0225 0.0224 5.1483 40.9232 0.6662 76.2178 0.5339 30.7818 21.4230 102.8625 10.4946 0.0107 55.8464 5.8910 44.4256 24.6280 7.6849 2.6960 15.4724 87.7793 28.1024 21.2190 1.7304 10.6863 79.1473 16.3341 276.1569 9.1200 11.0160 29.4172 4.3578 32.0677 0.2837 7.8313 2.4571 10.6248 30.0429 126.5397 110.7942 0.5908 3.9412 2.3532 43.2985 51.3757 46.3772 17.0772 32.2056 3.7389 0.3834 29.6844 9.3212 4.9157 34.7817 9.2363 8 8 8 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 -0.01 -0.03 -0.23 0.00 -0.01 -0.11 0.09 0.00 0.25 0.05 0.01 -0.01 -0.04 -0.01 0.00 0.00 -0.01 -0.19 -0.01 0.00 -0.10 0.00 0.00 -0.10 -0.01 0.01 0.02 -0.01 0.01 0.20 0.00 -0.01 -0.21 -0.01 0.01 0.00 0.00 0.00 -0.08 -0.02 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