Gaussian 09 GINC-KIMIK2028 CBGUSER 000271408 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:5,6,7,12,13,10,11,15,14,9,8,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,14.1/rA:28OO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1s2;s8;s9;s9;s10;s11;s12s13;s3s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9191.inp" -scrdir="/scratch/" chk=000271408.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271408 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 14 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 15.9949146 15.9949146 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 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 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 4 8 8 15 5 6 7 16 17 18 19 20 21 22 23 24 9 10 11 12 25 13 26 14 27 14 28 15 1.4977 1.3618 1.2124 1.1558 1.5208 1.5262 1.5208 1.0962 1.0951 1.1024 1.0974 1.0974 1.0952 1.1024 1.0951 1.0962 1.4922 1.4035 1.4017 1.3955 1.0953 1.3961 1.0948 1.4049 1.091 1.4047 1.0907 1.4361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 5 6 7 6 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 9 9 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 13 15 15 121.6263 108.1684 99.9946 108.1679 113.0401 113.3473 113.04 111.798 111.5812 111.2539 107.7457 106.9292 107.2839 111.4019 111.4016 111.1753 106.8022 107.9298 107.9296 111.2538 111.5813 111.7974 107.285 106.929 107.7454 123.5865 110.2262 126.1873 118.0015 121.4354 120.5631 119.8719 119.5246 120.6035 119.847 119.5592 120.5938 119.4278 120.2894 120.2827 119.4701 120.2855 120.2444 120.8201 119.5992 119.5808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 3 3 15 15 14 14 28 28 -1 -2 179.9736 estimate D2E/DX2|estimate D2E/DX2 179.9984 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 8 8 8 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 2 2 8 8 11 11 8 8 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 6 7 2 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 15 13 15 12 15 12 15 61.5718 -179.9977 -61.5675 -0.0009 179.9987 52.5053 173.2492 -66.9706 -57.2539 63.49 -176.7298 172.4447 -66.8114 52.9688 59.5796 -59.5693 -179.9946 174.3518 55.2028 -65.2225 -55.192 -174.3409 65.2338 66.9821 -173.2363 -52.493 -52.9575 66.8241 -172.4327 176.741 -63.4774 57.2659 -179.9938 0.0067 0.0058 -179.9937 -179.9994 0.0005 0.0001 -180.0 179.9985 -0.0021 -0.001 179.9984 0.0006 -179.9991 -179.9993 0.001 0.0011 -179.9984 -179.9983 0.0022 -0.0005 179.9994 179.9992 -0.0009 -0.0003 179.9997 179.9992 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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= 6786 NPrTT= 34807 LenC2= 6131 LenP2D= 20523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.38D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00420 0.00491 0.00855 0.01097 0.01613 0.01691 0.01808 0.02025 0.02040 0.02068 0.02074 0.02090 0.02095 0.02109 0.02111 0.03272 0.04298 0.05418 0.05601 0.05610 0.05722 0.05792 0.05868 0.06417 0.06854 0.08227 0.14470 0.15892 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16025 0.16196 0.16792 0.18976 0.21967 0.22549 0.22997 0.24137 0.25062 0.25098 0.25940 0.28123 0.30362 0.30379 0.30577 0.33362 0.33604 0.33814 0.33978 0.34042 0.34111 0.34127 0.34205 0.34224 0.34247 0.34253 0.34700 0.34726 0.35286 0.40112 0.40677 0.41419 0.41676 0.44948 0.45171 0.45579 0.47538 0.52547 0.87311 1.19909 RFO step: Lambda=-1.07356384D-07. 1 2 3 0.00089301 0.00000142 0.00000000 0.00000134 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.89666 2.62071 2.37709 2.26019 2.91246 2.90595 2.91260 2.08697 2.08862 2.08045 2.08551 2.08557 2.08732 2.08045 2.08882 2.08700 2.83704 2.68109 2.68085 2.65653 2.06826 2.65889 2.06503 2.69017 2.06764 2.68963 2.06782 2.72147 2.11683 1.90362 1.77783 1.90477 1.94888 1.96956 1.94866 1.92946 1.90507 1.94222 1.88675 1.90385 1.89535 1.93198 1.93248 1.91604 1.89490 1.89399 1.89354 1.94194 1.90446 1.92975 1.89641 1.90388 1.88627 2.18673 1.94226 2.15420 2.05715 2.13421 2.09182 2.10053 2.06812 2.11453 2.09693 2.07942 2.10683 2.09097 2.10480 2.08741 2.09371 2.10361 2.08586 2.09239 2.09603 2.09476 3.14226 3.14146 1.08418 -3.13698 -1.07472 0.00046 -3.14114 0.94804 3.02117 -1.17044 -1.00320 1.06994 -3.12167 3.06804 -1.14201 0.94956 1.05108 -1.05129 -3.14158 3.08041 0.97804 -1.11224 -0.97950 -3.08187 1.11103 1.17120 -3.01967 -0.94733 -0.94815 1.14416 -3.06668 3.12297 -1.06791 1.00444 -3.13807 0.00454 0.00351 -3.13706 -3.14065 0.00074 -0.00005 3.14134 3.14037 -0.00101 -0.00018 -3.14156 0.00031 -3.14154 -3.14107 0.00026 0.00014 -3.14137 3.14152 0.00001 -0.00034 3.14127 3.14151 -0.00007 0.00012 -3.14150 -3.14156 0.00001 0.00008 -0.00002 0.00010 0.00010 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 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 0.00006 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00018 0.00006 -0.00001 0.00006 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00004 -0.00043 -0.00047 -0.00050 -0.00014 0.00010 0.00026 0.00025 0.00024 0.00027 0.00026 0.00024 0.00038 0.00037 0.00035 0.00000 -0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00004 -0.00007 -0.00006 -0.00023 -0.00026 -0.00026 -0.00034 -0.00037 -0.00038 -0.00024 -0.00026 -0.00027 -0.00023 -0.00025 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00022 -0.00018 0.00022 0.00004 -0.00003 -0.00008 -0.00003 0.00004 0.00003 0.00002 0.00006 0.00006 -0.00003 0.00002 0.00003 0.00005 -0.00006 0.00002 0.00006 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00019 -0.00011 -0.00011 -0.00010 0.00007 0.00014 0.00006 -0.00010 0.00001 0.00007 -0.00004 -0.00006 0.00011 -0.00003 -0.00002 -0.00005 0.00001 0.00006 0.00004 0.00007 -0.00007 -0.00006 0.00019 -0.00004 -0.00008 0.00010 0.00005 -0.00015 0.00007 -0.00007 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00007 0.00005 -0.00359 0.00067 0.00076 0.00074 0.00072 -0.00059 0.00052 -0.00097 -0.00107 -0.00088 -0.00082 -0.00092 -0.00073 -0.00108 -0.00118 -0.00099 0.00005 0.00007 0.00007 -0.00010 -0.00008 -0.00008 0.00019 0.00021 0.00021 0.00106 0.00129 0.00112 0.00117 0.00140 0.00123 0.00091 0.00114 0.00097 -0.00011 -0.00008 0.00098 0.00101 -0.00001 -0.00003 -0.00004 -0.00007 -0.00003 -0.00008 0.00001 -0.00005 0.00004 0.00005 0.00006 0.00007 0.00003 0.00002 0.00009 0.00007 0.00000 0.00003 -0.00001 0.00002 -0.00004 -0.00006 -0.00002 -0.00005 0.00022 -0.00012 0.00017 0.00005 -0.00001 -0.00008 -0.00002 0.00003 0.00003 0.00002 0.00005 0.00005 -0.00003 0.00001 0.00002 0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00012 -0.00004 0.00002 0.00014 0.00001 -0.00010 0.00001 0.00008 -0.00005 -0.00004 0.00009 -0.00002 -0.00001 -0.00008 0.00003 0.00005 0.00003 0.00009 -0.00006 -0.00007 0.00015 -0.00003 -0.00009 0.00012 0.00001 -0.00013 0.00004 -0.00004 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00007 0.00005 -0.00369 0.00071 0.00033 0.00028 0.00021 -0.00073 0.00062 -0.00071 -0.00082 -0.00065 -0.00055 -0.00067 -0.00049 -0.00070 -0.00081 -0.00064 0.00005 0.00003 0.00005 -0.00006 -0.00008 -0.00006 0.00016 0.00014 0.00015 0.00083 0.00104 0.00086 0.00083 0.00103 0.00085 0.00068 0.00088 0.00070 -0.00034 -0.00032 0.00099 0.00100 -0.00002 -0.00003 -0.00004 -0.00005 0.00000 -0.00006 0.00001 -0.00004 0.00003 0.00005 0.00004 0.00006 0.00002 0.00001 0.00008 0.00006 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00006 -0.00002 -0.00004 2.89689 2.62059 2.37726 2.26025 2.91245 2.90587 2.91258 2.08700 2.08865 2.08046 2.08556 2.08562 2.08728 2.08046 2.08884 2.08704 2.83702 2.68110 2.68089 2.65651 2.06826 2.65887 2.06505 2.69018 2.06765 2.68964 2.06783 2.72148 2.11683 1.90357 1.77771 1.90473 1.94890 1.96970 1.94867 1.92936 1.90509 1.94230 1.88670 1.90381 1.89545 1.93196 1.93247 1.91597 1.89493 1.89404 1.89357 1.94202 1.90440 1.92968 1.89656 1.90385 1.88618 2.18685 1.94227 2.15407 2.05719 2.13417 2.09183 2.10054 2.06809 2.11456 2.09693 2.07943 2.10682 2.09096 2.10479 2.08743 2.09370 2.10360 2.08589 2.09242 2.09596 2.09481 3.13857 3.14217 1.08452 -3.13670 -1.07451 -0.00027 -3.14052 0.94733 3.02035 -1.17109 -1.00375 1.06927 -3.12216 3.06734 -1.14282 0.94893 1.05113 -1.05126 -3.14153 3.08036 0.97797 -1.11230 -0.97935 -3.08173 1.11119 1.17203 -3.01864 -0.94647 -0.94733 1.14519 -3.06583 3.12364 -1.06703 1.00514 -3.13841 0.00422 0.00449 -3.13606 -3.14067 0.00071 -0.00009 3.14129 3.14037 -0.00106 -0.00017 3.14159 0.00034 -3.14150 -3.14103 0.00032 0.00017 -3.14136 -3.14159 0.00007 -0.00034 3.14130 3.14150 -0.00005 0.00008 -3.14155 -3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000019 0.006496 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.250561e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 4 8 8 15 5 6 7 16 17 18 19 20 21 22 23 24 9 10 11 12 25 13 26 14 27 14 28 15 1.5328 1.3868 1.2579 1.196 1.5412 1.5378 1.5413 1.1044 1.1052 1.1009 1.1036 1.1036 1.1046 1.1009 1.1054 1.1044 1.5013 1.4188 1.4186 1.4058 1.0945 1.407 1.0928 1.4236 1.0941 1.4233 1.0942 1.4401 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 1 5 5 6 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 5 6 7 6 7 7 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 9 9 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 13 15 15 121.2854 109.0695 101.8621 109.1354 111.6627 112.8473 111.6499 110.5497 109.1525 111.2808 108.1026 109.0825 108.5958 110.6941 110.723 109.7811 108.5701 108.5178 108.4916 111.2648 109.1173 110.5663 108.6564 109.0844 108.0753 125.2902 111.2831 123.4267 117.866 122.2813 119.8527 120.3516 118.4945 121.1539 120.1454 119.1419 120.7126 119.8039 120.596 119.6 119.961 120.528 119.511 119.8853 120.0939 120.0207 -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 = 0.0001|-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 A47 3 15 14 28 -1 180.0382 -DE/DX|=|-0.0001 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 8 8 8 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 2 2 8 8 11 11 8 8 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 6 7 2 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 15 13 15 12 15 12 62.1192 -179.7357 -61.5772 0.0266 -179.974 54.3185 173.1003 -67.0613 -57.4789 61.3029 -178.8587 175.7858 -65.4323 54.406 60.2222 -60.2348 -179.9991 176.4948 56.0378 -63.7265 -56.1213 -176.5782 63.6574 67.1048 -173.0144 -54.2778 -54.3252 65.5556 -175.7078 178.9327 -61.1865 57.5501 -179.7984 0.2602 0.201 -179.7404 -179.9458 0.0424 -0.0028 179.9853 179.9301 -0.0576 -0.0102 180.0021 0.0177 -179.9971 -179.9702 0.015 0.0082 -179.987 -180.0042 0.0005 -0.0195 179.9816 179.9951 -0.0038 0.0066 -179.9945 -179.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,12,13,10,11,15,14,9,8,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,14.1/rA:28OO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1s2;s8;s9;s9;s10;s11;s12s13;s3s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269616 0.000000 7.477028 7.626408 0.000000 1.497660 2.830279 8.974670 0.000000 2.444587 2.971373 9.561603 1.520751 0.000000 2.316380 4.246950 9.354531 1.526184 2.541386 0.000000 2.444579 2.971305 9.561565 1.520750 2.541341 2.541384 0.000000 1.361773 1.212438 6.868441 2.497261 3.008543 3.636322 3.008496 0.000000 2.342261 2.415183 5.376753 3.774856 4.342540 4.596123 4.342492 1.492210 0.000000 3.634567 2.878839 4.837197 4.964063 5.348201 5.937073 5.348074 2.482569 1.403527 0.000000 2.695314 3.656111 4.837413 4.179298 4.933713 4.542803 4.933755 2.524552 1.401742 2.436297 0.000000 4.764507 4.272725 3.505805 6.185027 6.621099 6.992571 6.620989 3.771461 2.422438 1.395469 2.811326 0.000000 4.091435 4.832350 3.504923 5.573358 6.290414 5.852048 6.290446 3.799406 2.421154 2.810249 1.396124 2.443167 0.000000 4.938110 5.071066 2.591949 6.432048 7.016140 6.949451 7.016101 4.276569 2.784805 2.418207 2.419044 1.404938 1.404651 0.000000 6.339584 6.483247 1.155849 7.836882 8.423010 8.268180 8.422976 5.712616 4.220904 3.729784 3.730375 2.455477 2.455001 1.436100 0.000000 2.651915 3.414369 9.248880 2.179978 1.096170 2.799665 3.493729 3.233454 4.319119 5.340366 4.748865 6.502603 6.025165 6.788406 8.141628 0.000000 3.413892 3.909690 10.646301 2.176478 1.095106 2.843847 2.872035 4.056026 5.421529 6.421307 5.977254 7.708790 7.342329 8.102983 9.508927 1.769917 0.000000 2.763339 2.353201 9.451099 2.177926 1.102382 3.499694 2.764585 2.803226 4.188560 4.950370 5.060044 6.287209 6.374479 6.892197 8.307446 1.766517 1.769704 0.000000 2.544457 4.599201 9.055238 2.180771 3.493936 1.097375 2.780192 3.850430 4.599403 5.961952 4.355430 6.910669 5.580165 6.742146 8.002782 3.786369 3.863475 4.335631 0.000000 2.544361 4.599180 9.055099 2.180768 2.780269 1.097376 3.493925 3.850365 4.599305 5.961910 4.355233 6.910604 5.579970 6.742016 8.002643 2.589732 3.168502 3.786988 1.762009 0.000000 3.315253 5.006399 10.449028 2.176300 2.852835 1.095210 2.852923 4.568924 5.638667 6.949393 5.637367 8.049871 6.945821 8.041497 9.363368 3.213375 2.720618 3.864715 1.773049 1.773048 0.000000 2.763425 2.353201 9.451227 2.177923 2.764501 3.499696 1.102381 2.803296 4.188654 4.950378 5.060231 6.287248 6.374667 6.892318 8.307575 3.751312 3.185401 2.529158 3.786985 4.335625 3.864735 0.000000 3.413874 3.909732 10.646239 2.176478 2.872137 2.843747 1.095104 4.056028 5.421498 6.421230 5.977258 7.708708 7.342321 8.102934 9.508875 3.891610 2.773979 3.185690 3.168220 3.863436 2.720612 1.769714 0.000000 2.651804 3.414093 9.248650 2.179972 3.493715 2.799744 1.096172 3.233215 4.318865 5.339956 4.748804 6.502223 6.025083 6.788170 8.141403 4.330196 3.891569 3.751308 2.589741 3.786367 3.213644 1.766515 1.769913 0.000000 3.997207 2.568470 5.669036 5.121504 5.330265 6.300832 5.330077 2.668887 2.164450 1.095339 3.423560 2.168735 3.905470 3.417736 4.621061 5.438671 6.351022 4.725051 6.429039 6.429049 7.234189 4.724968 6.350921 5.438155 0.000000 2.333742 3.950857 5.668024 3.677315 4.568514 3.716359 4.568624 2.738920 2.162739 3.423547 1.094756 3.905976 2.168737 3.417740 4.620650 4.360381 5.531129 4.928098 3.458534 3.458255 4.803671 4.928333 5.531168 4.360483 4.318680 0.000000 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85931 0.94182 0.90637 1.03000 1.17135 1.24546 0.22521 0.32161 0.47445 1.13243 0.85923 0.96934 0.84219 1.28162 1.11180 1.02424 0.39383 0.24747 0.37260 1.16036 0.82966 0.94750 0.74316 1.08436 0.82962 0.82710 0.14899 0.20205 0.21349 1.17456 0.81394 0.75994 0.41435 0.64368 0.92280 0.91995 0.01010 -0.01583 -0.00858 1.17418 0.81429 0.72446 0.69782 0.92587 0.92909 0.88550 0.22306 0.21293 0.15466 1.17421 0.81422 0.72786 0.69366 0.93042 0.86379 0.93520 0.22212 0.13052 0.23384 1.17418 0.81429 0.72445 0.69784 0.92584 0.94254 0.87207 0.22317 0.23258 0.13503 1.17449 0.81382 0.80502 0.18653 0.91798 0.83430 0.75038 0.03117 0.10905 0.14591 1.17433 0.81381 0.75567 0.47483 0.90127 0.93453 0.78504 -0.05459 -0.22095 0.22145 1.17437 0.81397 0.75438 0.55682 0.92649 0.95629 0.73838 0.03968 0.17254 0.21446 1.17437 0.81394 0.75455 0.56225 0.94407 0.93878 0.73785 0.06446 0.12061 0.21443 1.17437 0.81399 0.75403 0.56110 0.94399 0.92403 0.75455 0.12463 0.09852 0.22583 1.17437 0.81398 0.75396 0.55646 0.92558 0.94201 0.75501 0.05749 0.16497 0.22839 1.17430 0.81404 0.75981 0.37066 0.87655 0.94521 0.81539 -0.09099 -0.28300 0.20420 1.17454 0.81357 0.78453 0.30564 0.96064 0.80615 0.80334 0.15840 0.25768 0.20345 0.51208 0.26103 0.51224 0.26337 0.50644 0.22371 0.51190 0.25792 0.51190 0.25793 0.51263 0.27446 0.50644 0.22366 0.51224 0.26334 0.51207 0.26102 0.50917 0.21453 0.50930 0.20951 0.51424 0.22068 0.51452 0.22205 -4.7642 -0.9897 -0.1141 4.8673 -106.4268 -85.8452 -88.4239 9.8755 1.2308 0.3249 -12.8615 7.7201 5.1414 9.8755 1.2308 0.3249 -211.4886 -7.6438 5.8169 34.4531 25.2942 5.1565 9.1993 0.1168 0.9341 2.7222 -6174.2058 -672.8415 -271.3051 226.5442 29.7683 28.1922 -20.7408 -1.4320 -25.7960 -954.7506 -892.9719 -163.9140 -7.6920 2.5471 -0.7279 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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,12,13,10,11,15,14,9,8,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,14.1/rA:28OO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1s2;s8;s9;s9;s10;s11;s12s13;s3s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349729 0.000000 7.617291 7.702053 0.000000 1.532848 2.923295 9.149758 0.000000 2.503725 3.082291 9.748481 1.541209 0.000000 2.383987 4.365744 9.613846 1.537761 2.547504 0.000000 2.504809 3.073847 9.751868 1.541280 2.568175 2.547369 0.000000 1.386820 1.257902 6.966858 2.545730 3.083899 3.719802 3.080598 0.000000 2.385081 2.432452 5.466462 3.844301 4.432931 4.720667 4.432271 1.501296 0.000000 3.688072 2.864684 4.910683 5.036057 5.440268 6.065431 5.435501 2.501590 1.418773 0.000000 2.763910 3.711151 4.912221 4.286964 5.056180 4.719443 5.061899 2.557618 1.418647 2.455452 0.000000 4.835521 4.270089 3.568969 6.278129 6.730507 7.153329 6.727911 3.803526 2.450463 1.405777 2.835336 0.000000 4.170929 4.880316 3.568137 5.692840 6.423129 6.050214 6.429089 3.840281 2.448902 2.831509 1.407025 2.464036 0.000000 5.032570 5.109154 2.636185 6.558547 7.156908 7.151684 7.159048 4.330808 2.830278 2.447885 2.450658 1.423578 1.423292 0.000000 6.439345 6.521424 1.196043 7.970387 8.569254 8.483655 8.572191 5.770865 4.270418 3.764453 3.766083 2.481240 2.480079 1.440141 0.000000 2.706257 3.549987 9.460414 2.188583 1.104375 2.784851 3.521891 3.326001 4.431776 5.467594 4.879506 6.647025 6.170690 6.953609 8.313074 0.000000 3.460404 4.024868 10.839850 2.171321 1.105249 2.794239 2.852317 4.129906 5.512413 6.518409 6.098782 7.823903 7.477006 8.248207 9.660971 1.788787 0.000000 2.820293 2.461271 9.620401 2.195222 1.100924 3.509802 2.796656 2.880419 4.273798 5.037584 5.170083 6.386358 6.491922 7.018981 8.437460 1.796291 1.791552 0.000000 2.609257 4.717791 9.344679 2.186796 3.507548 1.103605 2.775089 3.936896 4.738092 6.106867 4.552722 7.093970 5.805277 6.970276 8.247550 3.785831 3.814899 4.355780 0.000000 2.609808 4.722622 9.343857 2.187185 2.775113 1.103634 3.507771 3.939959 4.740037 6.111305 4.549926 7.097256 5.802322 6.970380 8.247066 2.555364 3.118644 3.789892 1.792126 0.000000 3.377436 5.096765 10.717668 2.175875 2.822555 1.104560 2.821792 4.636496 5.753303 7.060575 5.819469 8.199140 7.154665 8.245168 9.584935 3.171451 2.617065 3.829287 1.792289 1.792018 0.000000 2.821722 2.451058 9.624861 2.195084 2.795827 3.509597 1.100925 2.877509 4.273941 5.033267 5.176554 6.384533 6.498769 7.022136 8.441451 3.798553 3.182927 2.572617 3.789926 4.356019 3.828315 0.000000 3.460927 4.019153 10.842880 2.171006 2.852869 2.792614 1.105355 4.127700 5.511991 6.514722 6.103372 7.821883 7.481975 8.250086 9.663576 3.863414 2.692805 3.185303 3.117314 3.813373 2.614536 1.792320 0.000000 2.707586 3.536497 9.465446 2.188869 3.521987 2.785488 1.104393 3.319920 4.429737 5.458430 4.888902 6.641481 6.180514 6.956437 8.317314 4.354995 3.863560 3.798937 2.556167 3.786919 3.171419 1.796328 1.788577 0.000000 4.025596 2.512366 5.747055 5.159469 5.390551 6.386547 5.381321 2.667765 2.166196 1.094474 3.437035 2.183122 3.925661 3.449236 4.660545 5.541973 6.419228 4.785890 6.528630 6.535281 7.293507 4.776200 6.411961 5.525517 0.000000 2.401525 4.024632 5.740577 3.796983 4.698182 3.912829 4.708072 2.770547 2.171765 3.440027 1.092766 3.927967 2.178167 3.446853 4.654975 4.483032 5.658616 5.040594 3.676942 3.669748 5.015206 5.050611 5.666490 4.500233 4.328135 0.000000 5.814726 4.933286 3.544138 7.205138 7.570657 8.166221 7.565999 4.677857 3.445630 2.176955 3.929443 1.094150 3.452814 2.182309 2.702253 7.511982 8.654463 7.114750 8.130030 8.134598 9.191441 7.110682 8.650698 7.502850 2.528898 5.022105 0.000000 4.821808 5.848889 3.541110 6.289205 7.084496 6.401421 7.093437 4.731505 3.444307 3.925701 2.177436 3.452334 1.094244 2.181165 2.698961 6.757304 8.095948 7.282607 6.062361 6.056680 7.495165 7.292260 8.103492 6.772661 5.019900 2.520970 4.351804 0.000000 1.7545512 0.2514249 0.2315467 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= 172 173 173 173 173 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 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= 6786 NPrTT= 34807 LenC2= 6087 LenP2D= 20325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.98D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.086420871935 -669.085452284646 0.000968587289 -669.275628426820 -0.190176142174 -669.297864277031 -0.022235850211 -669.391423850398 -0.093559573367 -669.396020074495 -0.004596224097 -669.396296654856 -0.000276580361 -669.396388514125 -0.000091859269 -669.396405408602 -0.000016894477 -669.396470172359 -0.000064763757 -669.396469824882 0.000000347477 -669.396470389674 -0.000000564792 -669.396470424466 -0.000000034792 -669.396470455581 -0.000000031115 -669.396470457434 -0.000000001853 -669.396470457486 -0.000000000052 -669.396470457527 -0.000000000041 -669.396470457524 0.000000000003 -669.396470458 18 6.668476513850e+02 -3.403423605338e+03 1.145390280000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87437969e+00 -3.89387721e-01 -4.48853338e-02 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 7 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 0.005547348 -0.019353481 -0.002279402 -0.016574710 0.066612235 0.007631361 0.087865070 -0.017312753 -0.001966171 0.001207700 -0.006105139 -0.000664401 -0.002514043 0.012080411 -0.006713061 -0.005542192 -0.005668368 -0.000642993 -0.002410938 0.010274085 0.009271074 0.022774644 -0.043813300 -0.004955760 -0.008323077 0.005935751 0.000699783 -0.000202016 0.010842785 0.001230503 -0.004164112 -0.012441846 -0.001438770 0.001984921 0.010542785 0.001224902 -0.002327609 -0.009875630 -0.001121580 0.015225734 -0.002810805 -0.000325782 -0.082202299 0.016185748 0.001841611 0.002192036 -0.004843017 -0.003881077 -0.006559578 -0.002586518 0.000948792 -0.000716829 -0.000543414 0.001508263 0.001556859 -0.000134717 0.004934883 0.001537185 0.000923868 -0.004838881 -0.006596691 0.000133344 -0.000009129 -0.000601638 -0.000075377 -0.001643322 -0.006573854 -0.002302048 -0.001515722 0.002141239 -0.005597321 0.002725440 -0.001237195 -0.001023423 -0.000136100 0.000809118 0.001855823 0.000215898 0.002084105 0.000814125 0.000089434 0.001620824 -0.001713806 -0.000189794 0.087865070 0.017027489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.407917774583 -669.407963285303 -0.000045510719 -669.407963009579 0.000000275724 -669.407963496406 -0.000000486827 -669.407963648997 -0.000000152591 -669.407963658419 -0.000000009422 -669.407963658664 -0.000000000245 -669.407963658742 -0.000000000078 -669.407963658771 -0.000000000029 -669.407963658772 -0.000000000001 -669.407963659 10 6.660167356950e+02 -3.374019730799e+03 1.131222919908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809944 -18.766470 -14.026702 -10.039790 -9.985674 -9.969889 -9.958546 -9.948826 -9.942714 -9.942350 -9.937221 -9.935977 -9.899436 -9.894988 -9.894866 -1.009715 -0.936048 -0.848352 -0.813513 -0.754073 -0.728927 -0.708950 -0.636991 -0.635258 -0.631033 -0.583631 -0.563964 -0.518798 -0.497917 -0.461369 -0.443496 -0.425319 -0.422695 -0.412830 -0.404898 -0.404597 -0.397652 -0.373920 -0.371089 -0.367044 -0.352663 -0.349949 -0.336327 -0.332713 -0.321116 -0.316673 -0.312998 -0.310388 -0.304412 -0.297367 -0.265944 -0.257516 -0.250430 -0.233252 -0.114364 -0.067159 -0.039196 -0.023139 0.035642 0.036107 0.071018 0.073342 0.094312 0.096642 0.104531 0.112609 0.113224 0.127997 0.133133 0.141372 0.147374 0.151086 0.157850 0.162607 0.170660 0.178310 0.187691 0.192180 0.192364 0.198473 0.217779 0.231066 0.240565 0.245894 0.260569 0.264500 0.267327 0.270728 0.276005 0.281063 0.293260 0.305609 0.305788 0.308719 0.319675 0.336537 0.353586 0.359595 0.360723 0.362756 0.366489 0.369893 0.371256 0.373987 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2.681750 2.584948 2.570592 2.626843 2.921304 2.859032 2.857764 2.549097 2.802571 3.067389 3.684972 3.018789 2.947127 5.173999 5.395849 57.412410 57.413362 57.417109 57.408641 57.407133 57.398623 57.368024 57.402602 57.399017 57.387901 57.398471 57.380665 80.059490 105.846548 105.840158 6.660167356950D+02 PT1340.400S 2018-03-15T23:06:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N 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 -0.307898 -0.234749 0.013706 0.365098 -0.741854 -0.725840 -0.741995 0.231334 0.214617 -0.347382 -0.325305 -0.375034 -0.372218 0.413840 -0.267951 0.226890 0.224393 0.269855 0.230173 0.230173 0.212904 0.269902 0.224420 0.226917 0.276304 0.281188 0.265078 0.263431 0.00000 -9.96989 -9.95855 -9.94883 -9.94271 -9.94235 -9.93722 -9.93598 -9.89944 -9.89499 -9.89487 -1.00971 -0.93605 -0.84835 -0.81351 -0.75407 -0.72893 -0.70895 -0.63699 -0.63526 -0.63103 -0.58363 -0.56396 -0.51880 -0.49792 -0.46137 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1.20136 1.21240 1.23922 1.26934 1.28627 1.33564 1.35541 1.44758 1.69308 1.79159 22.24640 22.45451 22.47386 22.53425 22.54355 22.61490 22.61934 22.62867 22.63537 22.64571 22.70283 22.75247 31.47232 41.53929 41.55551 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80994 -18.76647 -14.02670 -10.03979 -9.98567 -9.96989 -9.95855 -9.94883 -9.94271 -9.94235 -9.93722 -9.93598 -9.89944 -9.89499 -9.89487 -1.00971 -0.93605 -0.84835 -0.81351 -0.75407 -0.72893 -0.70895 -0.63699 -0.63526 -0.63103 -0.58363 -0.56396 -0.51880 -0.49792 -0.46137 -0.44350 -0.42532 -0.42269 -0.41283 -0.40490 -0.40460 -0.39765 -0.37392 -0.37109 -0.36704 -0.35266 -0.34995 -0.33633 -0.33271 -0.32112 -0.31667 -0.31300 -0.31039 -0.30441 -0.29737 -0.26594 -0.25752 -0.25043 -0.23325 -0.11436 -0.06716 -0.03920 -0.02314 0.03564 0.03611 0.07102 0.07334 0.09431 0.09664 0.10453 0.11261 0.11322 0.12800 0.13313 0.14137 0.14737 0.15109 0.15785 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85926 0.94622 0.91694 1.01917 1.15311 1.24183 0.23833 0.33129 0.47518 1.13252 0.85916 0.97319 0.86281 1.28589 1.07176 1.02023 0.41904 0.25402 0.38492 1.16046 0.82961 0.95474 0.76763 1.05749 0.81949 0.82084 0.15803 0.21652 0.22753 1.17463 0.81393 0.75768 0.44330 0.62645 0.91510 0.91113 0.02869 -0.00941 0.00722 1.17422 0.81430 0.72471 0.70209 0.91679 0.92669 0.87801 0.20518 0.21279 0.15392 1.17424 0.81425 0.72674 0.69897 0.92217 0.86042 0.93279 0.20856 0.13027 0.23366 1.17422 0.81430 0.72467 0.70230 0.91654 0.94034 0.86461 0.20504 0.23209 0.13479 1.17460 0.81386 0.80356 0.23605 0.89985 0.81981 0.73451 0.03199 0.09666 0.15999 1.17437 0.81385 0.75492 0.49274 0.89206 0.92724 0.78005 -0.06927 -0.20889 0.22394 1.17440 0.81399 0.75537 0.56296 0.92006 0.95317 0.73399 0.03517 0.16777 0.21551 1.17440 0.81397 0.75492 0.56740 0.93723 0.93399 0.73610 0.06822 0.12000 0.21848 1.17440 0.81401 0.75446 0.56961 0.93765 0.91723 0.75054 0.11874 0.09803 0.22875 1.17440 0.81401 0.75443 0.56525 0.91797 0.93569 0.75132 0.05798 0.15767 0.23107 1.17434 0.81407 0.75876 0.38926 0.87035 0.93681 0.81056 -0.09984 -0.26883 0.20857 1.17459 0.81365 0.78763 0.33355 0.94912 0.79081 0.78983 0.13951 0.26267 0.21119 0.50894 0.26818 0.50846 0.27615 0.50701 0.22539 0.50939 0.26225 0.50939 0.26238 0.50853 0.28223 0.50691 0.22495 0.50844 0.27629 0.50893 0.26826 0.50848 0.21258 0.51025 0.21190 0.51253 0.22542 0.51274 0.22721 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 N 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 -0.313735 -0.263549 -0.012352 0.331288 -0.708706 -0.702071 -0.708908 0.229143 0.218976 -0.332384 -0.324701 -0.363413 -0.359799 0.405968 -0.252562 0.222872 0.215395 0.267603 0.228364 0.228229 0.209232 0.268141 0.215264 0.222813 0.278936 0.277847 0.262054 0.260054 0.00000 -1.98532153e+00 -4.75985075e-01 -5.52022896e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0462 -1.2098 -0.1403 5.1911 -105.9077 -86.2814 -88.9926 9.9184 1.2900 0.3892 -12.1804 7.4458 4.7346 9.9184 1.2900 0.3892 -239.0689 -8.7113 5.5322 32.8786 21.9968 4.9179 6.1520 -0.7859 0.9982 3.0040 -6454.3903 -680.1932 -276.0127 216.9987 31.3468 15.3461 -21.7268 -1.0699 -26.6544 -988.2950 -935.3953 -165.1649 -6.8150 1.7209 -1.9681 0 -669.4079637 4.172E-9 3.159E-5 -9.0558531,5.5357854,3.5200677,7.3740671,0.959063,0.2893942 C01 [X(C12H13N1O2)] -1.9853215 -0.4759851 -0.0552023 @ 0.000087764 0.000019369 -0.000018362 -0.000000809 0.000110358 -0.000019618 0.000093687 -0.000052277 -0.000011651 -0.000097079 -0.000015995 0.000007704 0.000006613 0.000000643 0.000027770 -0.000011806 0.000024239 0.000007367 -0.000007491 0.000025122 -0.000023839 -0.000022250 -0.000129825 0.000027325 0.000024102 0.000008548 -0.000010175 0.000007516 -0.000007713 -0.000002135 0.000010150 -0.000003681 -0.000003145 0.000007671 -0.000000742 -0.000003884 -0.000008005 0.000004638 0.000003991 -0.000023492 -0.000039923 -0.000010832 -0.000087807 0.000079761 0.000024874 0.000007737 -0.000009901 -0.000010774 -0.000006788 -0.000006472 -0.000012123 0.000004048 0.000008134 -0.000011175 0.000004486 -0.000000855 0.000019172 0.000004785 -0.000002794 -0.000009425 0.000011353 0.000013901 0.000004903 0.000001898 0.000004867 0.000006049 -0.000005858 -0.000013562 0.000007056 0.000004968 -0.000002813 0.000013378 0.000003025 -0.000000273 -0.000007737 -0.000003049 -0.000007520 0.000005691 0.000000223 0.000001466 -0.000003727 -0.000005595 -0.000006698 0.000003321 190.13389999999993 AuxInfo=1/0/N:5,6,7,12,13,10,11,15,14,9,8,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,14.1/rA:28OO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1s2;s8;s9;s9;s10;s11;s12s13;s3s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000271408 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:5,6,7,12,13,10,11,15,14,9,8,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,14.1/rA:28OO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1s2;s8;s9;s9;s10;s11;s12s13;s3s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9730.inp" -scrdir="/scratch/" chk=000271408-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 000271408 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 14 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 15.9949146 15.9949146 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 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 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 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| 0.000135 0.000042 0.023933 0.007711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.777950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.3720995103 176 412 176 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,12,13,10,11,15,14,9,8,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,14.1/rA:28OO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1s2;s8;s9;s9;s10;s11;s12s13;s3s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349729 0.000000 7.617291 7.702054 0.000000 1.532848 2.923295 9.149758 0.000000 2.503724 3.082290 9.748481 1.541209 0.000000 2.383987 4.365744 9.613846 1.537761 2.547504 0.000000 2.504808 3.073846 9.751868 1.541280 2.568174 2.547369 0.000000 1.386819 1.257902 6.966859 2.545729 3.083898 3.719801 3.080598 0.000000 2.385081 2.432452 5.466462 3.844300 4.432931 4.720667 4.432271 1.501296 0.000000 3.688072 2.864685 4.910683 5.036057 5.440268 6.065431 5.435500 2.501591 1.418773 0.000000 2.763911 3.711152 4.912221 4.286965 5.056180 4.719443 5.061899 2.557618 1.418648 2.455452 0.000000 4.835522 4.270090 3.568969 6.278129 6.730508 7.153329 6.727911 3.803527 2.450463 1.405778 2.835335 0.000000 4.170929 4.880317 3.568137 5.692840 6.423129 6.050214 6.429089 3.840281 2.448902 2.831509 1.407025 2.464035 0.000000 5.032570 5.109155 2.636185 6.558547 7.156908 7.151684 7.159048 4.330808 2.830278 2.447885 2.450657 1.423577 1.423291 0.000000 6.439346 6.521425 1.196043 7.970387 8.569254 8.483655 8.572192 5.770866 4.270419 3.764453 3.766083 2.481240 2.480079 1.440142 0.000000 2.706256 3.549987 9.460414 2.188583 1.104376 2.784852 3.521891 3.326001 4.431776 5.467594 4.879506 6.647026 6.170690 6.953609 8.313074 0.000000 3.460404 4.024868 10.839851 2.171321 1.105250 2.794240 2.852317 4.129905 5.512414 6.518410 6.098783 7.823903 7.477006 8.248207 9.660971 1.788787 0.000000 2.820293 2.461271 9.620402 2.195221 1.100924 3.509802 2.796655 2.880419 4.273798 5.037585 5.170084 6.386358 6.491922 7.018982 8.437461 1.796292 1.791552 0.000000 2.609257 4.717791 9.344679 2.186797 3.507548 1.103604 2.775089 3.936895 4.738092 6.106868 4.552722 7.093970 5.805278 6.970276 8.247551 3.785831 3.814899 4.355780 0.000000 2.609808 4.722622 9.343857 2.187185 2.775113 1.103635 3.507771 3.939958 4.740037 6.111305 4.549926 7.097256 5.802322 6.970380 8.247066 2.555363 3.118644 3.789892 1.792126 0.000000 3.377436 5.096765 10.717668 2.175875 2.822555 1.104560 2.821792 4.636496 5.753303 7.060575 5.819469 8.199141 7.154666 8.245168 9.584936 3.171451 2.617066 3.829287 1.792290 1.792018 0.000000 2.821722 2.451057 9.624861 2.195084 2.795826 3.509597 1.100925 2.877509 4.273941 5.033267 5.176555 6.384533 6.498770 7.022136 8.441451 3.798553 3.182926 2.572617 3.789926 4.356019 3.828315 0.000000 3.460927 4.019153 10.842881 2.171006 2.852869 2.792614 1.105356 4.127699 5.511990 6.514723 6.103372 7.821884 7.481975 8.250086 9.663576 3.863414 2.692805 3.185303 3.117314 3.813373 2.614535 1.792320 0.000000 2.707585 3.536497 9.465446 2.188869 3.521986 2.785487 1.104393 3.319920 4.429737 5.458431 4.888903 6.641481 6.180514 6.956438 8.317314 4.354995 3.863560 3.798936 2.556167 3.786918 3.171419 1.796328 1.788577 0.000000 4.025596 2.512366 5.747056 5.159468 5.390551 6.386547 5.381320 2.667765 2.166196 1.094475 3.437035 2.183123 3.925662 3.449237 4.660546 5.541973 6.419227 4.785890 6.528630 6.535281 7.293506 4.776199 6.411961 5.525517 0.000000 2.401525 4.024633 5.740577 3.796984 4.698183 3.912830 4.708072 2.770547 2.171765 3.440027 1.092767 3.927967 2.178167 3.446853 4.654975 4.483032 5.658617 5.040595 3.676942 3.669749 5.015206 5.050612 5.666490 4.500233 4.328135 0.000000 5.814727 4.933287 3.544138 7.205138 7.570657 8.166221 7.565999 4.677858 3.445631 2.176956 3.929443 1.094150 3.452814 2.182310 2.702253 7.511982 8.654464 7.114751 8.130030 8.134599 9.191442 7.110683 8.650698 7.502850 2.528899 5.022105 0.000000 4.821809 5.848890 3.541110 6.289206 7.084496 6.401421 7.093438 4.731505 3.444308 3.925701 2.177436 3.452334 1.094244 2.181165 2.698961 6.757304 8.095949 7.282608 6.062362 6.056681 7.495165 7.292260 8.103492 6.772662 5.019901 2.520970 4.351804 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,12,13,10,11,15,14,9,8,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,14.1/rA:28OO1N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1s2;s8;s9;s9;s10;s11;s12s13;s3s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7545513 0.2514248 0.2315467 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= 6786 NPrTT= 34807 LenC2= 6087 LenP2D= 20325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.98D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.104659889120 -669.053189852475 0.051470036645 -669.256648323192 -0.203458470716 -669.296125355157 -0.039477031965 -669.397504729808 -0.101379374651 -669.407279454716 -0.009774724908 -669.407643115127 -0.000363660411 -669.407934425356 -0.000291310229 -669.407966366702 -0.000031941345 -669.407969283745 -0.000002917044 -669.407986100224 -0.000016816479 -669.407986123458 -0.000000023234 -669.407986211826 -0.000000088368 -669.407986234116 -0.000000022289 -669.407986253905 -0.000000019789 -669.407986254858 -0.000000000953 -669.407986254895 -0.000000000037 -669.407986254903 -0.000000000008 -669.407986255 18 6.660165728642e+02 -3.374019282125e+03 1.131222623495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 15576 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. 85 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 4.92D+02 1.77D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 2.60D+02 5.64D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 1.48D+00 1.45D-01. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 7.16D-04 4.97D-03. 54 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 2.78D-07 7.07D-05. 11 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 2.49D-11 5.75D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 2.95D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.41D-14 Solved reduced A of dimension 404 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.103 7.174 131.320 0.008 -0.039 79.503 410.512 30.103 281.446 0.061 -0.036 118.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1313.600S 2018-03-15T23:11:58.000+01:00 -18.80995 -18.76648 -14.02670 -10.03980 -9.98568 -9.96989 -9.95855 -9.94883 -9.94272 -9.94236 -9.93723 -9.93598 -9.89944 -9.89499 -9.89486 -1.00972 -0.93605 -0.84835 -0.81351 -0.75407 -0.72893 -0.70895 -0.63699 -0.63526 -0.63104 -0.58363 -0.56397 -0.51880 -0.49792 -0.46137 -0.44350 -0.42532 -0.42270 -0.41283 -0.40490 -0.40460 -0.39766 -0.37392 -0.37109 -0.36705 -0.35266 -0.34995 -0.33633 -0.33271 -0.32112 -0.31667 -0.31300 -0.31039 -0.30441 -0.29737 -0.26595 -0.25752 -0.25043 -0.23326 -0.11437 -0.06716 -0.03920 -0.02314 0.03564 0.03610 0.07101 0.07334 0.09430 0.09664 0.10453 0.11261 0.11322 0.12800 0.13313 0.14137 0.14737 0.15108 0.15787 0.16261 0.17066 0.17831 0.18768 0.19219 0.19236 0.19847 0.21776 0.23107 0.24050 0.24587 0.26057 0.26450 0.26734 0.27073 0.27601 0.28105 0.29325 0.30562 0.30576 0.30872 0.31968 0.33652 0.35358 0.35958 0.36071 0.36276 0.36649 0.36989 0.37125 0.37399 0.38130 0.39516 0.40142 0.40448 0.42261 0.43729 0.44749 0.45655 0.46306 0.48412 0.48679 0.50874 0.52666 0.52811 0.57310 0.59186 0.60932 0.61547 0.62153 0.63546 0.68346 0.70977 0.72640 0.73607 0.78134 0.81640 0.84326 0.86220 0.87081 0.89524 0.90821 0.93703 0.94068 0.94307 0.95845 0.99428 1.01146 1.02875 1.03945 1.05700 1.06560 1.09087 1.12042 1.12497 1.13652 1.15993 1.19713 1.20137 1.21241 1.23921 1.26933 1.28626 1.33564 1.35540 1.44756 1.69308 1.79158 22.24640 22.45450 22.47386 22.53425 22.54354 22.61490 22.61934 22.62867 22.63537 22.64571 22.70283 22.75246 31.47231 41.53928 41.55550 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 N 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 -0.313691 -0.263516 -0.012349 0.331179 -0.708716 -0.702052 -0.708777 0.229108 0.218976 -0.332577 -0.324496 -0.363337 -0.359868 0.405937 -0.252560 0.222877 0.215407 0.267606 0.228347 0.228219 0.209227 0.268094 0.215256 0.222790 0.279008 0.277791 0.262036 0.260080 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.313691 -0.263516 -0.012349 0.331179 -0.002825 -0.036259 -0.002636 0.229108 0.218976 -0.053569 -0.046706 -0.101301 -0.099788 0.405937 -0.252560 0.00000 1.98742079e+00 -4.69899721e-01 -1.16020400e-03 2.33103426e+02 7.17380588e+00 1.31319845e+02 7.62655845e-03 -3.86585404e-02 7.95030146e+01 -5.0915 -2.5563 -0.0006 0.0001 0.0002 7.4773 38.6575 43.4294 81.4529 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 38.5820 43.4183 81.4394 91.2423 114.3961 153.2353 167.1850 206.7307 218.0708 227.1177 239.8108 265.4012 309.4682 332.9971 371.5593 403.5487 404.8468 420.5341 445.8193 468.4255 544.1809 557.8348 562.3213 638.1066 678.8966 716.5453 751.4447 763.8987 803.4140 829.0305 864.8821 878.2825 916.1701 919.3724 954.7415 995.5661 1004.3416 1010.8163 1028.9905 1031.6938 1069.4180 1115.8828 1165.9149 1189.3609 1198.6299 1251.2273 1258.5029 1277.0627 1303.8346 1365.9699 1376.1976 1379.3555 1401.6016 1408.1333 1445.3613 1465.4993 1467.0169 1470.9446 1479.0253 1490.3704 1500.2889 1560.6928 1608.1719 1616.0514 2178.8508 2990.8695 2991.2024 2996.9076 3082.2537 3084.7261 3096.8853 3098.6135 3116.5920 3120.9428 3154.6904 3158.7591 3173.6220 3185.9498 3.7120 3.9486 5.5428 7.7871 3.3925 6.4841 1.1154 4.0189 6.0641 1.0482 1.1007 4.2542 3.8863 2.6291 3.5562 3.0501 4.0292 3.1598 3.4232 3.3164 6.8717 4.1792 6.6905 7.4203 4.0117 6.0842 7.2952 4.3731 4.1490 4.8429 1.2582 1.6647 1.5886 1.6252 1.2040 1.3652 1.3701 3.3283 1.4240 1.4138 4.8224 1.4048 1.8988 1.3505 2.8528 3.9214 3.0419 3.4095 1.2720 5.6910 1.2250 1.2384 1.2191 3.6334 1.0466 1.0525 1.0563 1.0705 1.0525 2.4345 1.0681 7.8027 9.6793 6.2771 12.6327 1.0358 1.0365 1.0369 1.0994 1.0993 1.0991 1.1005 1.1000 1.0991 1.0887 1.0902 1.0974 1.0963 0.0033 0.0044 0.0217 0.0382 0.0262 0.0897 0.0184 0.1012 0.1699 0.0319 0.0373 0.1766 0.2193 0.1718 0.2893 0.2927 0.3891 0.3292 0.4009 0.4287 1.1989 0.7662 1.2465 1.7802 1.0894 1.8405 2.4271 1.5035 1.5779 1.9611 0.5545 0.7566 0.7857 0.8094 0.6466 0.7972 0.8143 2.0036 0.8883 0.8866 3.2495 1.0306 1.5207 1.1255 2.4148 3.6172 2.8386 3.2761 1.2740 6.2563 1.3669 1.3883 1.4110 4.2448 1.2882 1.3319 1.3394 1.3647 1.3565 3.1860 1.4164 11.1977 14.7490 9.6587 35.3346 5.4589 5.4638 5.4871 6.1538 6.1630 6.2106 6.2257 6.2953 6.3076 6.3837 6.4090 6.5120 6.5563 0.0015 0.0063 0.3087 7.0480 0.0590 6.7366 0.0279 2.8517 0.1100 0.0040 0.1021 0.5588 11.3339 2.2253 1.3141 0.0399 0.4816 3.0873 2.0467 3.6007 0.6391 8.2987 2.9236 0.7822 32.0314 12.8693 4.4005 12.6789 8.8441 12.3510 2.0093 57.4630 0.7407 1.0396 0.2295 0.0024 0.1072 52.4028 0.0067 0.2661 331.4409 7.3881 320.8665 3.3637 3.2235 231.1293 27.6738 40.7406 1.1363 3.2208 43.0674 45.1273 29.7014 19.1973 0.7886 8.9613 1.4310 24.9572 4.9356 4.6694 30.1569 17.5829 137.1455 11.6823 25.7093 10.2860 22.3172 28.4358 9.4623 14.0812 63.5222 30.3550 3.2888 16.3402 0.6901 2.6201 4.0101 1.6048 8 8 7 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 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 0.19 0.00 0.00 0.03 -0.14 -0.13 0.15 0.00 0.00 -0.07 0.14 0.12 0.15 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.10 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