Gaussian 09 GINC-KIMIK2030 CBGUSER 000283700 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,14,12,11,10,13,7,6,5,8,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.1/rA:24OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s1s2s8;s6;s5;s7;s8;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25776.inp" -scrdir="/scratch/" chk=000283700.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 000283700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 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 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 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 15 15 16 3 9 9 4 5 17 6 8 7 11 7 10 12 9 13 14 18 15 19 16 20 14 21 22 16 23 24 1.4707 1.4384 1.1938 1.5064 1.5206 1.1105 1.4026 1.3871 1.4506 1.3764 1.4809 1.3956 1.3808 1.4957 1.3968 1.4126 1.088 1.4138 1.0898 1.4125 1.0877 1.4083 1.0888 1.0913 1.3893 1.0899 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 9 1 1 2 6 6 14 5 5 15 7 7 16 8 8 14 10 10 13 11 11 16 12 12 15 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 4 5 17 5 17 17 6 8 8 7 11 11 7 10 10 6 12 12 9 13 13 2 8 8 14 18 18 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 109.6475 100.9924 124.0488 104.1916 99.2442 117.6612 111.1574 115.5421 113.8127 124.7165 109.3487 129.6553 120.6709 104.3465 115.7559 137.4848 109.1017 120.1461 130.4738 104.6581 116.9562 136.4199 117.3688 108.0602 134.4656 118.5155 121.2713 120.1404 118.4983 121.1568 120.3436 118.5883 121.1944 120.2156 117.6899 121.2965 120.9654 123.0951 118.295 118.4316 120.9633 118.9524 120.0841 121.0991 118.931 119.968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 1 1 5 5 17 17 1 1 4 4 17 17 3 3 8 8 3 3 6 6 3 3 11 11 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 13 13 4 4 9 9 6 6 18 18 5 5 19 19 7 7 20 20 8 8 21 21 11 11 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 3 3 3 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 4 5 17 2 8 6 8 6 8 6 8 7 11 7 11 7 11 7 10 7 10 9 13 9 13 6 12 6 12 15 19 15 19 5 12 5 12 14 18 14 18 16 20 16 20 1 2 1 2 14 21 14 21 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 24 -16.7886 -125.9824 105.6861 -168.1477 15.0457 -140.7146 13.5535 -13.1625 141.1056 106.717 -99.015 125.3432 -61.2964 15.2748 -171.3649 -109.29 64.0704 5.8801 171.3794 -145.2237 20.2756 -5.0421 -171.7153 146.4963 -20.1769 -13.3501 172.0967 172.5905 -1.9627 -171.8436 8.5539 0.8696 -178.733 4.7535 178.5589 -155.7524 18.0531 -6.2227 176.8761 152.7406 -24.1605 1.3131 -179.1651 -171.9154 7.6064 -6.0259 177.949 156.6341 -19.391 5.8321 -176.67 -155.2939 22.204 -6.6018 178.333 170.3356 -4.7296 0.8092 -179.3787 -179.585 0.2272 0.3551 179.8541 -179.1715 0.3275 6.8663 -178.0749 -170.6403 4.4185 -1.4583 179.0479 178.7317 -0.7621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5900 LenP2D= 20620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.49D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00938 0.01239 0.01372 0.01605 0.01778 0.01969 0.01980 0.02003 0.02011 0.02053 0.02059 0.02080 0.02084 0.02127 0.02169 0.02208 0.02220 0.02376 0.04380 0.05491 0.06022 0.07347 0.12192 0.14850 0.15873 0.15932 0.15964 0.15998 0.16000 0.16005 0.18486 0.21992 0.22004 0.22535 0.22716 0.23498 0.23803 0.24365 0.25400 0.26505 0.28206 0.29141 0.32545 0.33313 0.34375 0.34677 0.34811 0.34821 0.34846 0.34916 0.34990 0.35064 0.35580 0.36226 0.39263 0.41008 0.41155 0.42272 0.43979 0.44714 0.45670 0.46413 0.46923 0.47797 0.51063 0.97351 RFO step: Lambda=-6.28602105D-07. 1 2 0.00059245 0.00000025 0.00000152 0.00000150 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 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 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 2.85282 2.77850 2.33875 2.81351 2.89813 2.09464 2.64951 2.62116 2.73524 2.65002 2.82220 2.67839 2.66340 2.84113 2.68041 2.70194 2.06990 2.68202 2.06932 2.67729 2.06999 2.68903 2.06775 2.07065 2.67456 2.06973 2.07025 1.88809 1.78414 2.20755 1.82209 1.75885 1.99164 1.90181 2.00572 1.98657 2.18933 1.89598 2.27182 2.10614 1.83394 2.01924 2.38860 1.89982 2.09293 2.28741 1.85412 2.05161 2.33170 2.10789 1.87419 2.29762 2.07002 2.12844 2.08061 2.07500 2.10493 2.10308 2.07664 2.10846 2.09807 2.04586 2.12564 2.10886 2.14334 2.06494 2.06892 2.10519 2.08915 2.08883 2.11008 2.08689 2.08622 -0.25550 -2.23575 1.82415 -3.00684 0.21444 -2.48063 0.21929 -0.18831 2.51160 1.84660 -1.73667 2.22048 -1.06919 0.22856 -3.06110 -1.87177 1.12175 0.07535 2.96401 -2.56563 0.32303 -0.09446 -2.95926 2.55125 -0.31355 -0.20228 3.01398 3.07077 0.00385 -3.00296 0.15842 -0.02463 3.13674 0.08264 3.13838 -2.72290 0.33284 -0.10048 3.13919 2.67996 -0.36356 0.01211 -3.13553 -3.03572 0.09982 -0.07749 -3.12744 2.72297 -0.32697 0.07663 3.13798 -2.69424 0.36711 -0.10933 -3.13172 2.93693 -0.08546 0.02979 -3.11427 -3.13157 0.00756 -0.00706 3.13209 3.14055 -0.00349 0.12243 -3.13862 -2.93974 0.08240 -0.01412 3.12991 3.12994 -0.00921 0.00036 0.00000 -0.00022 0.00003 -0.00002 -0.00010 0.00011 0.00006 0.00002 0.00008 0.00006 0.00005 0.00006 0.00009 0.00012 0.00000 0.00003 0.00008 0.00002 0.00008 0.00002 -0.00002 0.00003 0.00001 0.00005 0.00002 0.00001 -0.00001 -0.00004 0.00003 -0.00006 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00002 0.00006 -0.00009 0.00004 -0.00007 -0.00001 0.00008 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00009 -0.00006 -0.00003 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00004 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00012 -0.00014 -0.00025 0.00015 -0.00010 -0.00001 0.00008 0.00008 0.00002 -0.00008 -0.00004 -0.00013 -0.00009 -0.00015 -0.00010 -0.00010 -0.00006 -0.00002 -0.00005 -0.00002 -0.00006 -0.00011 -0.00006 -0.00001 -0.00010 -0.00003 -0.00003 0.00020 -0.00032 0.00002 -0.00025 -0.00009 0.00050 0.00023 0.00005 0.00009 -0.00004 0.00006 -0.00003 -0.00001 -0.00009 -0.00005 0.00019 0.00005 -0.00001 -0.00003 0.00000 -0.00006 0.00023 -0.00022 -0.00008 0.00033 0.00007 -0.00001 -0.00002 0.00000 -0.00008 0.00007 0.00001 -0.00009 0.00007 0.00007 -0.00008 0.00004 -0.00001 -0.00004 0.00007 0.00001 0.00009 -0.00010 -0.00001 0.00009 -0.00009 -0.00042 -0.00001 -0.00010 0.00045 0.00052 -0.00001 0.00017 -0.00018 0.00001 0.00026 0.00044 -0.00040 -0.00027 0.00010 0.00024 -0.00051 -0.00037 0.00017 0.00037 -0.00008 0.00012 0.00009 -0.00044 0.00033 -0.00020 -0.00003 -0.00010 -0.00015 -0.00021 0.00006 0.00019 0.00022 0.00035 -0.00009 -0.00002 -0.00028 -0.00021 -0.00004 -0.00042 0.00017 -0.00022 0.00004 0.00001 -0.00004 -0.00008 -0.00037 -0.00025 0.00020 0.00033 0.00019 0.00058 -0.00045 -0.00006 0.00004 -0.00020 0.00041 0.00018 -0.00006 -0.00008 -0.00019 -0.00021 0.00012 0.00013 0.00016 0.00017 -0.00011 0.00011 -0.00050 -0.00027 -0.00011 -0.00012 -0.00009 -0.00010 0.00126 0.00013 -0.00002 -0.00012 -0.00007 -0.00027 0.00015 -0.00003 -0.00001 0.00022 0.00016 0.00014 0.00020 0.00013 0.00027 0.00011 0.00012 0.00008 0.00008 0.00009 0.00010 0.00001 0.00011 0.00002 0.00022 0.00006 0.00005 -0.00021 -0.00008 0.00033 -0.00079 0.00012 0.00015 0.00033 -0.00006 0.00009 0.00007 -0.00004 0.00000 -0.00005 -0.00005 -0.00006 0.00031 0.00000 0.00003 -0.00004 0.00023 -0.00022 0.00026 -0.00017 0.00000 0.00017 0.00007 0.00004 -0.00010 0.00006 -0.00017 0.00011 0.00002 -0.00013 0.00011 0.00021 -0.00019 -0.00004 -0.00016 -0.00005 0.00016 -0.00003 0.00017 -0.00014 -0.00003 0.00015 -0.00012 0.00010 -0.00017 -0.00007 -0.00004 -0.00001 -0.00041 -0.00019 -0.00003 0.00019 0.00050 0.00072 0.00029 -0.00043 0.00011 -0.00060 -0.00026 -0.00097 -0.00006 0.00058 -0.00031 0.00032 0.00017 -0.00069 0.00039 -0.00047 -0.00013 0.00006 0.00050 0.00069 0.00029 0.00054 -0.00050 -0.00024 0.00012 -0.00010 -0.00062 -0.00084 -0.00001 -0.00002 0.00080 0.00078 -0.00041 -0.00056 -0.00016 -0.00032 -0.00016 -0.00011 0.00079 0.00084 0.00032 -0.00003 -0.00078 -0.00113 -0.00006 0.00047 -0.00004 0.00049 0.00004 0.00021 -0.00022 -0.00005 -0.00005 0.00021 0.00010 0.00036 -0.00009 -0.00064 0.00026 -0.00029 0.00024 -0.00002 0.00007 -0.00019 0.00138 -0.00001 -0.00027 0.00002 -0.00017 -0.00028 0.00024 0.00004 0.00001 0.00014 0.00012 0.00001 0.00011 -0.00002 0.00018 0.00001 0.00006 0.00006 0.00003 0.00008 0.00004 -0.00010 0.00004 0.00001 0.00012 0.00004 0.00002 -0.00001 -0.00040 0.00034 -0.00104 0.00003 0.00064 0.00056 -0.00001 0.00018 0.00003 0.00002 -0.00004 -0.00006 -0.00014 -0.00011 0.00050 0.00004 0.00002 -0.00007 0.00023 -0.00028 0.00049 -0.00041 -0.00009 0.00049 0.00013 0.00003 -0.00013 0.00006 -0.00025 0.00019 0.00004 -0.00022 0.00018 0.00027 -0.00026 0.00000 -0.00017 -0.00009 0.00023 -0.00002 0.00026 -0.00024 -0.00004 0.00025 -0.00021 -0.00031 -0.00018 -0.00017 0.00041 0.00051 -0.00043 -0.00002 -0.00021 0.00020 0.00076 0.00116 -0.00012 -0.00069 0.00021 -0.00036 -0.00077 -0.00135 0.00012 0.00095 -0.00039 0.00045 0.00026 -0.00113 0.00072 -0.00067 -0.00016 -0.00003 0.00035 0.00048 0.00035 0.00074 -0.00028 0.00011 0.00002 -0.00012 -0.00090 -0.00105 -0.00005 -0.00045 0.00096 0.00056 -0.00037 -0.00056 -0.00021 -0.00040 -0.00053 -0.00035 0.00099 0.00117 0.00051 0.00055 -0.00124 -0.00119 -0.00003 0.00027 0.00037 0.00067 -0.00002 0.00013 -0.00041 -0.00026 0.00007 0.00034 0.00026 0.00053 -0.00020 -0.00053 -0.00024 -0.00056 0.00013 -0.00014 -0.00002 -0.00029 2.85420 2.77849 2.33847 2.81353 2.89796 2.09436 2.64975 2.62120 2.73525 2.65016 2.82232 2.67840 2.66351 2.84110 2.68059 2.70194 2.06996 2.68208 2.06935 2.67736 2.07003 2.68893 2.06779 2.07066 2.67468 2.06977 2.07027 1.88808 1.78374 2.20790 1.82104 1.75887 1.99228 1.90238 2.00571 1.98675 2.18936 1.89600 2.27179 2.10609 1.83380 2.01913 2.38910 1.89986 2.09295 2.28734 1.85435 2.05133 2.33219 2.10749 1.87410 2.29810 2.07016 2.12847 2.08049 2.07506 2.10468 2.10327 2.07668 2.10824 2.09825 2.04613 2.12538 2.10885 2.14317 2.06485 2.06914 2.10518 2.08941 2.08859 2.11004 2.08713 2.08601 -0.25581 -2.23593 1.82397 -3.00642 0.21495 -2.48106 0.21927 -0.18852 2.51180 1.84736 -1.73550 2.22036 -1.06988 0.22878 -3.06147 -1.87254 1.12040 0.07547 2.96496 -2.56602 0.32348 -0.09420 -2.96039 2.55196 -0.31423 -0.20244 3.01395 3.07112 0.00433 -3.00261 0.15915 -0.02491 3.13685 0.08266 3.13825 -2.72380 0.33179 -0.10053 3.13874 2.68092 -0.36300 0.01174 -3.13609 -3.03593 0.09942 -0.07802 -3.12779 2.72396 -0.32581 0.07713 3.13853 -2.69548 0.36592 -0.10935 -3.13145 2.93730 -0.08479 0.02977 -3.11414 -3.13198 0.00730 -0.00699 3.13243 3.14081 -0.00296 0.12223 -3.13914 -2.93997 0.08184 -0.01399 3.12977 3.12992 -0.00950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000048 0.002037 0.000592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.631436e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 15 15 16 3 9 9 4 5 17 6 8 7 11 7 10 12 9 13 14 18 15 19 16 20 14 21 22 16 23 24 1.5096 1.4703 1.2376 1.4888 1.5336 1.1084 1.4021 1.3871 1.4474 1.4023 1.4934 1.4173 1.4094 1.5035 1.4184 1.4298 1.0953 1.4193 1.095 1.4168 1.0954 1.423 1.0942 1.0957 1.4153 1.0953 1.0955 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 3 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 9 1 1 2 6 6 14 5 5 15 7 7 16 8 8 14 10 10 13 11 11 16 12 12 15 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 4 5 17 5 17 17 6 8 8 7 11 11 7 10 10 6 12 12 9 13 13 2 8 8 14 18 18 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 108.1798 102.2235 126.4834 104.3979 100.7744 114.1125 108.9658 114.9195 113.8221 125.4394 108.6317 130.1658 120.6731 105.0768 115.6939 136.8565 108.8514 119.916 131.0588 106.2332 117.5487 133.5967 120.7734 107.3831 131.6436 118.6037 121.9508 119.2103 118.8889 120.6035 120.4977 118.9827 120.8059 120.2105 117.2189 121.7902 120.8285 122.8046 118.3123 118.5401 120.6188 119.6997 119.6814 120.8987 119.5698 119.5314 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 9 9 9 3 3 1 1 5 5 17 17 1 1 4 4 17 17 3 3 8 8 3 3 6 6 3 3 11 11 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 13 13 4 4 9 9 6 6 18 18 5 5 19 19 7 7 20 20 8 8 21 21 11 11 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 3 3 3 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 4 5 17 2 8 6 8 6 8 6 8 7 11 7 11 7 11 7 10 7 10 9 13 9 13 6 12 6 12 15 19 15 19 5 12 5 12 14 18 14 18 16 20 16 20 1 2 1 2 14 21 14 21 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 -14.639 -128.0988 104.516 -172.2791 12.2864 -142.1295 12.5644 -10.7896 143.9043 105.8025 -99.5037 127.224 -61.2599 13.0956 -175.3883 -107.2444 64.2717 4.3175 169.8254 -146.9998 18.5081 -5.4121 -169.5531 146.1756 -17.9654 -11.5897 172.6884 175.9423 0.2204 -172.0569 9.0766 -1.4113 179.7222 4.7349 179.8157 -156.0105 19.0703 -5.7571 179.8622 153.5503 -20.8304 0.6937 -179.6528 -173.9341 5.7194 -4.44 -179.1889 156.0147 -18.7343 4.3903 179.793 -154.3687 21.034 -6.264 -179.4344 168.2738 -4.8965 1.7067 -178.4347 -179.4255 0.433 -0.4042 179.4556 179.9402 -0.2 7.0149 -179.8295 -168.4346 4.721 -0.8092 179.3309 179.3322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,10,13,7,6,5,8,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.1/rA:24OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s1s2s8;s6;s5;s7;s8;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252330 0.000000 1.470737 3.475007 0.000000 2.297186 3.465476 1.506359 0.000000 2.641864 4.731995 1.520565 2.305893 0.000000 3.497662 4.734269 2.461346 1.402560 2.388087 0.000000 3.642275 5.400045 2.424412 2.278031 1.450556 1.480863 0.000000 2.374904 2.482645 2.424932 1.387073 3.488053 2.471251 3.549115 0.000000 1.438445 1.193758 2.377992 2.282763 3.646959 3.575032 4.238216 1.495684 0.000000 4.528254 5.248617 3.724679 2.369844 3.745881 1.395636 2.680959 2.832938 4.212646 0.000000 3.428018 5.622802 2.622548 3.663769 1.376382 3.687850 2.456708 4.766062 4.667965 5.004600 0.000000 4.918279 6.717463 3.726725 3.636923 2.454079 2.598867 1.380804 4.867940 5.576978 3.421834 2.846415 0.000000 3.733440 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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 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 C 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 1.13247 0.85918 0.95880 0.89541 0.99630 1.18756 1.21318 0.20236 0.38088 0.40228 1.13246 0.85918 0.97923 0.82369 1.16192 1.22336 1.02287 0.28253 0.33099 0.32935 1.17433 0.81394 0.73640 0.64546 0.86676 0.83851 0.89072 0.08112 0.09585 0.19544 1.17432 0.81365 0.75127 0.51790 0.93222 0.90759 0.77555 -0.04218 0.07175 0.16418 1.17437 0.81377 0.75505 0.42628 0.89990 0.90802 0.78996 -0.06398 -0.18138 0.18294 1.17431 0.81380 0.75561 0.41254 0.91302 0.93179 0.78246 -0.07415 -0.11730 0.14722 1.17436 0.81375 0.75483 0.46275 0.91708 0.90277 0.78765 -0.06059 -0.19569 0.21699 1.17426 0.81390 0.75139 0.44402 0.92310 0.90442 0.81760 -0.12983 -0.04090 0.16888 1.17458 0.81381 0.80328 0.24450 0.80814 0.89923 0.76541 0.09819 0.15928 0.14785 1.17436 0.81404 0.75223 0.55242 0.92029 0.93570 0.76803 0.10816 0.14490 0.22437 1.17434 0.81400 0.75251 0.55874 0.91155 0.95753 0.76695 0.05448 0.20264 0.21248 1.17433 0.81401 0.75132 0.54287 0.91647 0.94930 0.77221 0.06266 0.20255 0.23266 1.17437 0.81405 0.75327 0.56121 0.94331 0.90280 0.77299 0.18516 0.06956 0.21859 1.17441 0.81412 0.75822 0.50173 0.90967 0.93288 0.76688 -0.00521 0.10431 0.23460 1.17439 0.81413 0.75684 0.51443 0.92281 0.92910 0.76610 0.10719 0.01569 0.23095 1.17440 0.81412 0.75711 0.51423 0.92959 0.92540 0.76161 0.13450 -0.01533 0.22988 0.50474 0.23088 0.51748 0.23240 0.51617 0.21941 0.51855 0.22995 0.51413 0.21961 0.51660 0.25098 0.51770 0.24592 0.51794 0.24735 3.5179 4.1874 0.7348 5.5182 -87.1882 -88.9704 -92.7719 -12.5943 -2.6618 -5.5844 2.4553 0.6731 -3.1285 -12.5943 -2.6618 -5.5844 49.6767 41.1564 6.4850 29.9851 36.5003 -9.1594 -8.6676 -8.9354 1.2757 10.1389 -2632.0884 -1253.9472 -168.7039 -131.3943 -56.9157 -79.9376 -18.5557 9.1383 10.7156 -682.3795 -525.8568 -255.8378 -27.5294 -7.7882 11.9034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,10,13,7,6,5,8,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.1/rA:24OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s1s2s8;s6;s5;s7;s8;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357029 0.000000 1.509646 3.583134 0.000000 2.333978 3.529258 1.488845 0.000000 2.717401 4.876977 1.533626 2.328599 0.000000 3.537210 4.786290 2.437523 1.402063 2.392143 0.000000 3.707032 5.505460 2.421870 2.299012 1.447429 1.493443 0.000000 2.396475 2.502982 2.410142 1.387058 3.524933 2.478910 3.580914 0.000000 1.470321 1.237611 2.413700 2.313060 3.727396 3.604771 4.301733 1.503459 0.000000 4.578168 5.270815 3.720123 2.387006 3.770056 1.417343 2.707053 2.850984 4.240781 0.000000 3.535256 5.828727 2.663245 3.713667 1.402328 3.721695 2.476390 4.841806 4.792521 5.061448 0.000000 5.014834 6.856591 3.754639 3.686423 2.473122 2.642331 1.409412 4.932681 5.674265 3.470937 2.865773 0.000000 3.766857 3.320730 3.714624 2.399104 4.588641 2.882777 4.255176 1.418413 2.685772 2.504749 5.946527 5.444227 0.000000 4.645597 4.659108 4.180835 2.712704 4.654869 2.448180 3.885905 2.425515 3.862459 1.429804 6.013914 4.823127 1.422976 0.000000 4.882571 7.111278 3.907874 4.689694 2.429790 4.296257 2.826551 5.901306 6.046601 5.489571 1.419262 2.463679 6.834481 6.641666 0.000000 5.484015 7.550007 4.325141 4.676513 2.817852 3.878997 2.434897 5.936757 6.411425 4.839263 2.462435 1.416758 6.623428 6.142042 1.415317 0.000000 2.083227 4.051544 1.108437 2.189447 2.164626 3.123172 3.063442 3.052393 2.981856 4.401534 3.017094 4.297403 4.365781 4.856082 4.266026 4.773046 0.000000 5.572432 6.327260 4.628158 3.404979 4.396798 2.202671 3.108063 3.939715 5.308434 1.095345 5.555922 3.429807 3.473554 2.184654 5.721295 4.825702 5.293379 0.000000 3.469331 5.778325 2.962582 4.270491 2.174664 4.564821 3.473485 5.242818 4.881372 5.930784 1.095038 3.960801 6.476089 6.744143 2.188808 3.455386 3.143288 6.521845 0.000000 5.865825 7.515510 4.601016 4.234147 3.473920 2.958932 2.183495 5.396554 6.339030 3.358685 3.961107 1.095394 5.650385 4.773620 3.454244 2.183773 5.140916 2.978535 5.056116 0.000000 4.371449 3.287284 4.602783 3.408132 5.572955 3.970650 5.319622 2.201008 3.057905 3.485427 6.897394 6.500196 1.094206 2.194997 7.830852 7.660518 5.222121 4.355168 7.349246 6.687438 0.000000 5.688977 5.453849 5.276028 3.807870 5.697091 3.433109 4.823068 3.417784 4.800044 2.175103 7.033661 5.601640 2.171497 1.095738 7.571407 6.955543 5.940383 2.485403 7.796038 5.379253 2.508568 0.000000 5.669427 7.925764 4.826263 5.728329 3.422634 5.389413 3.921652 6.906716 6.923909 6.575543 2.180415 3.450658 7.880998 7.721983 1.095256 2.176668 5.102345 6.775044 2.517669 4.351114 8.856443 8.647185 0.000000 6.570452 8.615085 5.418750 5.710554 3.913281 4.799860 3.427624 6.962309 7.483192 5.604214 3.449817 2.176984 7.559025 6.956555 2.175272 1.095529 5.840519 5.408744 4.353772 2.508571 8.592663 7.683068 2.497664 0.000000 1.0133042 0.4553713 0.3241100 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= 172 172 172 172 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5878 LenP2D= 20514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.83D-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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -687.596810426572 -687.547489292046 0.049321134526 -687.729729778704 -0.182240486658 -687.752108358461 -0.022378579757 -687.814289904720 -0.062181546259 -687.820265697144 -0.005975792425 -687.820661657444 -0.000395960300 -687.820716633595 -0.000054976151 -687.820725025753 -0.000008392158 -687.820819798619 -0.000094772866 -687.820819510353 0.000000288267 -687.820820007597 -0.000000497245 -687.820820027024 -0.000000019427 -687.820820054247 -0.000000027223 -687.820820056115 -0.000000001867 -687.820820056221 -0.000000000106 -687.820820056252 -0.000000000031 -687.820820056246 0.000000000007 -687.820820056 18 6.852342886936e+02 -3.585428880392e+03 1.220863746056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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. 1.38406389e+00 1.64746270e+00 2.89087730e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009398550 -0.014583227 -0.001887192 -0.064790693 -0.033013177 -0.024493890 0.000112913 0.014423837 -0.003855062 0.001966463 -0.002565305 0.006985928 -0.009186765 0.009672663 0.004272446 0.001619291 -0.017849747 0.007939491 -0.011644794 -0.008154630 0.004642419 0.013538221 -0.010136006 0.010424288 0.036433641 0.025754564 0.016422746 0.003954800 0.010815419 -0.000008792 0.010502775 -0.009686407 -0.000121491 0.013506894 0.006966443 -0.003082451 -0.014313740 0.002880978 -0.004178677 -0.007219977 0.010759867 -0.000258086 0.004753701 -0.015798294 -0.001795078 0.006146178 0.015303737 -0.001365562 0.001072709 0.006182076 -0.000081896 0.001379403 0.004660266 -0.002976883 -0.000375282 -0.003434992 0.000610647 0.000591063 0.005063429 -0.000575457 -0.003309191 0.000876393 -0.002944872 -0.001379864 0.002390385 -0.001649529 0.003558439 -0.001446875 -0.001103125 0.003685269 0.000918600 -0.000919921 0.064790693 0.012710007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.831229639886 -687.831255702092 -0.000026062206 -687.831248535913 0.000007166178 -687.831257319509 -0.000008783595 -687.831257580830 -0.000000261322 -687.831257629055 -0.000000048225 -687.831257635144 -0.000000006089 -687.831257635650 -0.000000000506 -687.831257635729 -0.000000000079 -687.831257635709 0.000000000020 -687.831257636 10 6.844862432793e+02 -3.561702992998e+03 1.209442086043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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 -18.805641 -18.770423 -10.037162 -9.981453 -9.943661 -9.943268 -9.942307 -9.938752 -9.938337 -9.937814 -9.934974 -9.931284 -9.927692 -9.926933 -9.926547 -9.925676 -0.999643 -0.943198 -0.835485 -0.795290 -0.749307 -0.724812 -0.703423 -0.673882 -0.649623 -0.607443 -0.572056 -0.552655 -0.549857 -0.516758 -0.474273 -0.469051 -0.458831 -0.445743 -0.439079 -0.415365 -0.405809 -0.399607 -0.389969 -0.382109 -0.374014 -0.361928 -0.349444 -0.342152 -0.331500 -0.327471 -0.318562 -0.309759 -0.274120 -0.256478 -0.248730 -0.246021 -0.236166 -0.219558 -0.101377 -0.088973 -0.060097 -0.041730 -0.005565 0.033652 0.060791 0.071450 0.084658 0.102639 0.107154 0.112442 0.117333 0.121734 0.125495 0.140357 0.151666 0.160995 0.176859 0.184038 0.191411 0.198664 0.208653 0.223609 0.229282 0.238811 0.243388 0.246618 0.253045 0.261034 0.271436 0.280220 0.295098 0.300435 0.309129 0.311550 0.319489 0.330032 0.335475 0.339298 0.349736 0.350551 0.354829 0.365675 0.371779 0.375710 0.388165 0.396842 0.403422 0.410873 0.418191 0.423251 0.429455 0.439351 0.452857 0.460209 0.472277 0.477677 0.485594 0.495336 0.519973 0.528165 0.536396 0.563028 0.575858 0.585317 0.596016 0.603104 0.617518 0.624075 0.653537 0.684353 0.702031 0.715712 0.736853 0.751616 0.755181 0.774502 0.790916 0.816323 0.862136 0.876870 0.883421 0.905520 0.909639 0.930639 0.947328 0.961367 0.978059 0.992401 0.995397 1.064717 1.092732 1.113457 1.132543 1.149144 1.156153 1.174060 1.199180 1.218727 1.276057 1.364759 1.410554 1.441977 1.663089 1.727732 22.234596 22.402692 22.464808 22.505197 22.545652 22.564833 22.583671 22.596755 22.645533 22.675001 22.676569 22.703626 22.763431 22.791475 41.499878 41.537182 29.116970 29.116724 15.957086 15.956658 15.952890 15.952257 15.953693 15.953605 15.955811 15.955877 15.956711 15.947929 15.954685 15.956111 15.954565 15.956222 2.476074 2.647377 1.591445 1.512483 1.545652 1.720886 1.632612 1.678703 1.735870 1.600450 1.574698 1.570882 1.508444 1.481150 1.504124 1.286192 1.355173 1.417315 1.370853 1.375216 1.370112 1.308492 1.453686 2.167047 1.586483 1.134744 1.405791 1.471085 1.330061 1.586595 1.460310 1.975967 1.191233 2.186001 1.485971 1.408607 2.236244 1.301301 1.674194 1.568399 1.502253 1.589969 1.889133 2.129664 2.175943 1.457292 1.225209 1.472296 1.321973 1.305639 1.458920 1.523940 1.584162 1.398673 1.589565 1.413680 1.723634 1.781914 1.205907 1.374588 1.131744 1.274280 1.363901 1.371509 1.498430 1.339376 1.684392 1.333310 1.323417 1.540627 1.470361 1.977492 1.466469 1.860047 1.357773 1.553479 1.980975 1.694026 1.864173 1.825849 1.754660 1.846559 1.846749 1.629975 1.910957 1.817935 2.076877 1.731301 1.755426 2.236051 1.924595 1.917353 1.751146 2.402963 2.007324 1.779443 1.881895 2.171993 2.040743 1.813989 2.555079 2.259220 2.154203 2.559766 1.786434 2.742501 3.240659 2.095585 2.240020 2.516244 2.949247 2.355608 2.230774 2.138468 2.466680 2.415331 2.491033 2.583473 2.683917 2.728735 2.732416 2.878185 2.846049 2.883560 2.950605 2.884598 2.891485 2.975286 3.013848 2.908612 2.906774 2.635737 2.661053 3.063466 2.808243 2.956830 2.919762 2.689284 2.746981 3.201893 2.879722 2.879792 5.035904 5.226522 57.413033 57.408584 57.401995 57.410614 57.407544 57.405531 57.403842 57.408722 57.398266 57.391467 57.393001 57.397061 57.382655 57.387720 105.846900 105.841004 6.844862432793D+02 PT1009.100S 2018-03-27T03:32:27.000+02:00 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 O O C C C C C C C C C C C C C C H H H H H H H H -0.228423 -0.145581 -0.338529 -0.066250 0.295088 0.260708 0.226102 0.173164 0.085724 -0.394516 -0.405223 -0.418372 -0.395322 -0.191615 -0.231651 -0.225499 0.264388 0.250119 0.264419 0.251501 0.266254 0.232424 0.236376 0.234713 0.00000 -9.94327 -9.94231 -9.93875 -9.93834 -9.93781 -9.93497 -9.93128 -9.92769 -9.92693 -9.92655 -9.92568 -0.99964 -0.94320 -0.83549 -0.79529 -0.74931 -0.72481 -0.70342 -0.67388 -0.64962 -0.60744 -0.57206 -0.55266 -0.54986 -0.51676 -0.47427 -0.46905 -0.45883 -0.44574 -0.43908 -0.41537 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1.66309 1.72773 22.23460 22.40269 22.46481 22.50520 22.54565 22.56483 22.58367 22.59676 22.64553 22.67500 22.67657 22.70363 22.76343 22.79148 41.49988 41.53718 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 -18.80564 -18.77042 -10.03716 -9.98145 -9.94366 -9.94327 -9.94231 -9.93875 -9.93834 -9.93781 -9.93497 -9.93128 -9.92769 -9.92693 -9.92655 -9.92568 -0.99964 -0.94320 -0.83549 -0.79529 -0.74931 -0.72481 -0.70342 -0.67388 -0.64962 -0.60744 -0.57206 -0.55266 -0.54986 -0.51676 -0.47427 -0.46905 -0.45883 -0.44574 -0.43908 -0.41537 -0.40581 -0.39961 -0.38997 -0.38211 -0.37401 -0.36193 -0.34944 -0.34215 -0.33150 -0.32747 -0.31856 -0.30976 -0.27412 -0.25648 -0.24873 -0.24602 -0.23617 -0.21956 -0.10138 -0.08897 -0.06010 -0.04173 -0.00556 0.03365 0.06079 0.07145 0.08466 0.10264 0.10715 0.11244 0.11733 0.12173 0.12550 0.14036 0.15167 0.16100 0.17686 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0.09715 -0.00439 0.41330 -0.34526 -0.23636 -0.48503 0.09531 -0.65416 -0.03706 0.35145 -0.37350 -0.09736 0.19865 -0.25244 -1.49234 -1.50031 1.12221 -0.55928 -0.32792 -0.14056 0.70965 -1.04298 0.74227 0.95695 0.18828 -0.01715 -0.15979 -0.07100 0.00946 -0.44798 0.42848 0.29949 -0.51355 -0.51027 -0.46882 -0.26074 0.61913 -0.33320 -2.31892 -1.10157 -1.93514 1.02739 0.42947 0.29212 -0.51676 -0.80594 0.16665 0.15633 1.15805 1.03963 -0.49595 0.24121 -0.16612 0.02166 -0.20870 0.03911 0.08230 0.36993 -0.82401 -0.22002 -0.73442 -0.25827 -0.34609 0.24124 0.40544 -0.97731 0.78692 -2.04129 1.48585 -0.63634 -0.61436 1.00504 -2.25264 0.28726 -1.65929 -0.78916 -0.25327 -2.63810 0.15708 -0.15264 -0.06531 -0.00396 -0.00024 -0.06924 -0.01437 0.09950 -0.05360 -0.02640 0.03036 0.07715 -0.00827 0.05048 -0.03583 0.02087 0.01514 -0.00076 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 C 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 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 C 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 1.13256 0.85912 0.96389 0.90929 0.97380 1.16957 1.21657 0.21564 0.38290 0.41231 1.13255 0.85911 0.98274 0.84694 1.11533 1.23269 1.02130 0.28025 0.36566 0.34392 1.17436 0.81392 0.73475 0.65615 0.85832 0.83368 0.89179 0.09048 0.09438 0.19891 1.17430 0.81367 0.75152 0.49148 0.93616 0.91213 0.77721 -0.06556 0.05395 0.17619 1.17440 0.81379 0.75322 0.45610 0.89034 0.90390 0.78591 -0.06488 -0.18629 0.19461 1.17433 0.81383 0.75374 0.43609 0.90542 0.92560 0.78057 -0.08218 -0.10928 0.14811 1.17439 0.81378 0.75280 0.49025 0.90797 0.89914 0.78278 -0.06177 -0.19561 0.21837 1.17430 0.81391 0.75090 0.46494 0.91989 0.89669 0.81205 -0.12414 -0.05296 0.18168 1.17468 0.81384 0.80189 0.28964 0.79764 0.87612 0.75042 0.08699 0.15700 0.15405 1.17440 0.81407 0.75216 0.56732 0.91148 0.92674 0.76136 0.10517 0.14437 0.22933 1.17438 0.81403 0.75239 0.56704 0.90454 0.95147 0.76124 0.05409 0.19882 0.21946 1.17437 0.81404 0.75119 0.55248 0.90630 0.94374 0.76700 0.05835 0.19766 0.23723 1.17441 0.81407 0.75381 0.57326 0.93828 0.89352 0.76477 0.17796 0.06613 0.22001 1.17444 0.81415 0.75828 0.51474 0.90228 0.92685 0.76183 -0.00150 0.10414 0.23941 1.17442 0.81416 0.75674 0.52786 0.92073 0.91881 0.75998 0.10444 0.01728 0.23494 1.17443 0.81414 0.75724 0.52535 0.92664 0.91583 0.75618 0.12686 -0.01120 0.23408 0.50453 0.23202 0.51421 0.23971 0.51371 0.22555 0.51500 0.23825 0.51109 0.22403 0.51435 0.25506 0.51491 0.25091 0.51517 0.25259 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 O O C C C C C C C C C C C C C C H H H H H H H H -0.235645 -0.180501 -0.346729 -0.021045 0.278904 0.253775 0.217885 0.162750 0.097724 -0.386409 -0.397479 -0.402365 -0.376227 -0.194622 -0.229358 -0.219553 0.263451 0.246080 0.260732 0.246751 0.264883 0.230585 0.234179 0.232234 0.00000 1.51935737e+00 1.68282648e+00 2.96486960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8618 4.2773 0.7536 5.8118 -87.8882 -88.8925 -93.4387 -13.2221 -2.7672 -6.0006 2.1849 1.1806 -3.3655 -13.2221 -2.7672 -6.0006 62.7748 42.1785 6.5920 30.9484 39.2840 -8.4535 -7.8413 -7.9430 0.4007 10.5960 -2753.9312 -1256.7245 -165.9054 -149.6857 -61.1400 -82.9772 -24.9696 10.5139 8.0370 -702.2776 -550.0629 -257.8848 -33.0684 -6.4709 10.8678 0 -687.8312576 8.636E-9 1.053E-4 1.6244182,0.8777787,-2.5021969,-9.8302927,-2.0573099,-4.461319 C01 [X(C14H8O2)] 1.5193574 1.6828265 0.296487 @ -0.000267270 -0.000248299 -0.000126790 0.000217826 0.000059863 0.000060249 0.000399861 0.000280836 0.000283532 -0.000077165 -0.000013957 0.000006564 -0.000122174 0.000002177 -0.000025492 0.000078730 0.000091636 -0.000081521 0.000004883 -0.000049012 0.000067461 0.000031300 -0.000145241 -0.000108120 -0.000282523 -0.000126441 -0.000017867 -0.000057293 -0.000030645 0.000031316 0.000027816 -0.000026322 0.000042712 -0.000001154 0.000035519 0.000002670 0.000100421 0.000153558 0.000072052 -0.000096574 0.000045296 0.000015036 0.000042713 -0.000037247 -0.000005632 0.000054912 0.000024716 -0.000035491 -0.000064682 -0.000049814 -0.000114221 0.000008889 0.000032258 -0.000004270 -0.000023383 -0.000016952 -0.000007077 -0.000019322 0.000023907 -0.000016446 -0.000024336 -0.000013488 -0.000010969 0.000016027 0.000011219 -0.000024897 0.000027558 0.000008591 -0.000011545 0.000024940 -0.000012157 0.000008746 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,10,13,7,6,5,8,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.1/rA:24OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s1s2s8;s6;s5;s7;s8;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000283700 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C14H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,14,12,11,10,13,7,6,5,8,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.1/rA:24OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s1s2s8;s6;s5;s7;s8;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26244.inp" -scrdir="/scratch/" chk=000283700-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 000283700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 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 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| 0.000408 0.000106 0.004295 0.001520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.284529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.9434621925 176 416 176 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 24 24 24 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,10,13,7,6,5,8,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.1/rA:24OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s1s2s8;s6;s5;s7;s8;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357030 0.000000 1.509645 3.583134 0.000000 2.333977 3.529257 1.488845 0.000000 2.717400 4.876977 1.533626 2.328599 0.000000 3.537209 4.786289 2.437523 1.402063 2.392143 0.000000 3.707032 5.505460 2.421871 2.299013 1.447430 1.493443 0.000000 2.396475 2.502982 2.410142 1.387058 3.524933 2.478909 3.580914 0.000000 1.470321 1.237610 2.413701 2.313059 3.727396 3.604771 4.301734 1.503459 0.000000 4.578167 5.270814 3.720123 2.387006 3.770055 1.417342 2.707052 2.850984 4.240780 0.000000 3.535256 5.828728 2.663245 3.713667 1.402328 3.721694 2.476390 4.841806 4.792521 5.061447 0.000000 5.014833 6.856591 3.754639 3.686424 2.473122 2.642332 1.409411 4.932681 5.674265 3.470937 2.865772 0.000000 3.766857 3.320730 3.714624 2.399104 4.588641 2.882777 4.255176 1.418413 2.685771 2.504749 5.946527 5.444227 0.000000 4.645596 4.659107 4.180835 2.712704 4.654869 2.448180 3.885905 2.425514 3.862458 1.429805 6.013913 4.823127 1.422976 0.000000 4.882571 7.111278 3.907874 4.689694 2.429790 4.296257 2.826550 5.901306 6.046601 5.489570 1.419261 2.463678 6.834481 6.641666 0.000000 5.484015 7.550007 4.325141 4.676513 2.817852 3.878997 2.434896 5.936756 6.411424 4.839262 2.462434 1.416758 6.623428 6.142042 1.415316 0.000000 2.083228 4.051544 1.108438 2.189448 2.164626 3.123172 3.063442 3.052394 2.981857 4.401534 3.017093 4.297403 4.365782 4.856083 4.266026 4.773045 0.000000 5.572432 6.327260 4.628158 3.404979 4.396798 2.202671 3.108063 3.939714 5.308433 1.095345 5.555921 3.429807 3.473554 2.184654 5.721295 4.825702 5.293380 0.000000 3.469331 5.778326 2.962582 4.270491 2.174663 4.564821 3.473485 5.242818 4.881372 5.930783 1.095038 3.960801 6.476089 6.744143 2.188808 3.455385 3.143288 6.521844 0.000000 5.865825 7.515510 4.601016 4.234147 3.473920 2.958933 2.183494 5.396554 6.339030 3.358685 3.961107 1.095394 5.650385 4.773621 3.454244 2.183772 5.140916 2.978536 5.056115 0.000000 4.371449 3.287284 4.602783 3.408132 5.572955 3.970649 5.319622 2.201008 3.057904 3.485427 6.897394 6.500196 1.094205 2.194996 7.830852 7.660517 5.222122 4.355167 7.349246 6.687438 0.000000 5.688976 5.453848 5.276028 3.807871 5.697092 3.433109 4.823068 3.417783 4.800044 2.175104 7.033661 5.601641 2.171498 1.095739 7.571407 6.955543 5.940384 2.485403 7.796038 5.379253 2.508568 0.000000 5.669427 7.925764 4.826263 5.728329 3.422634 5.389413 3.921652 6.906716 6.923909 6.575543 2.180415 3.450658 7.880998 7.721983 1.095256 2.176669 5.102344 6.775044 2.517669 4.351114 8.856443 8.647185 0.000000 6.570451 8.615085 5.418750 5.710554 3.913281 4.799860 3.427624 6.962309 7.483192 5.604213 3.449817 2.176983 7.559025 6.956555 2.175272 1.095529 5.840519 5.408744 4.353772 2.508571 8.592662 7.683067 2.497664 0.000000 C14H8O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,10,13,7,6,5,8,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.1/rA:24OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s1s2s8;s6;s5;s7;s8;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0133045 0.4553713 0.3241100 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= 6328 NPrTT= 33256 LenC2= 5878 LenP2D= 20514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.83D-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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -687.616450183055 -687.517468051581 0.098982131474 -687.721155516425 -0.203687464843 -687.769915504633 -0.048759988208 -687.823512857470 -0.053597352837 -687.830696458128 -0.007183600657 -687.831131794159 -0.000435336032 -687.831186918626 -0.000055124467 -687.831199124832 -0.000012206206 -687.831254327365 -0.000055202532 -687.831253831428 0.000000495937 -687.831254563180 -0.000000731752 -687.831254581176 -0.000000017996 -687.831254631883 -0.000000050708 -687.831254634761 -0.000000002877 -687.831254634903 -0.000000000142 -687.831254634920 -0.000000000017 -687.831254634913 0.000000000007 -687.831254635 18 6.844862696346e+02 -3.561703148758e+03 1.209442162296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093486. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.78D-15 1.33D-09 XBig12= 6.21D+02 1.28D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.78D-15 1.33D-09 XBig12= 1.35D+02 1.68D+00. 72 vectors produced by pass 2 Test12= 8.78D-15 1.33D-09 XBig12= 8.21D-01 9.83D-02. 72 vectors produced by pass 3 Test12= 8.78D-15 1.33D-09 XBig12= 9.05D-04 2.71D-03. 62 vectors produced by pass 4 Test12= 8.78D-15 1.33D-09 XBig12= 4.29D-07 6.52D-05. 15 vectors produced by pass 5 Test12= 8.78D-15 1.33D-09 XBig12= 3.25D-11 4.97D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.33D-09 XBig12= 3.20D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.420 -7.090 167.679 1.156 -3.772 68.594 468.800 -1.121 374.055 11.371 -10.426 118.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1294.400S 2018-03-27T03:38:01.000+02:00 -18.80564 -18.77042 -10.03716 -9.98145 -9.94366 -9.94327 -9.94231 -9.93875 -9.93834 -9.93782 -9.93498 -9.93128 -9.92769 -9.92693 -9.92655 -9.92568 -0.99964 -0.94320 -0.83548 -0.79529 -0.74931 -0.72481 -0.70342 -0.67388 -0.64962 -0.60744 -0.57206 -0.55266 -0.54986 -0.51676 -0.47427 -0.46905 -0.45883 -0.44574 -0.43908 -0.41537 -0.40581 -0.39961 -0.38997 -0.38211 -0.37401 -0.36193 -0.34944 -0.34215 -0.33150 -0.32747 -0.31856 -0.30976 -0.27412 -0.25648 -0.24873 -0.24602 -0.23617 -0.21956 -0.10138 -0.08897 -0.06010 -0.04173 -0.00557 0.03365 0.06079 0.07145 0.08466 0.10264 0.10715 0.11244 0.11733 0.12173 0.12549 0.14036 0.15167 0.16100 0.17686 0.18404 0.19141 0.19866 0.20865 0.22361 0.22928 0.23881 0.24339 0.24662 0.25305 0.26103 0.27143 0.28022 0.29510 0.30044 0.30913 0.31155 0.31949 0.33003 0.33547 0.33930 0.34974 0.35055 0.35483 0.36568 0.37178 0.37571 0.38816 0.39684 0.40343 0.41087 0.41819 0.42325 0.42945 0.43935 0.45286 0.46021 0.47228 0.47768 0.48560 0.49534 0.51998 0.52817 0.53640 0.56303 0.57586 0.58532 0.59602 0.60310 0.61752 0.62408 0.65354 0.68436 0.70203 0.71571 0.73686 0.75162 0.75518 0.77450 0.79092 0.81633 0.86214 0.87687 0.88342 0.90552 0.90964 0.93064 0.94733 0.96137 0.97805 0.99239 0.99540 1.06472 1.09273 1.11345 1.13254 1.14914 1.15615 1.17405 1.19918 1.21873 1.27605 1.36477 1.41056 1.44198 1.66309 1.72774 22.23460 22.40269 22.46481 22.50520 22.54565 22.56483 22.58367 22.59676 22.64553 22.67500 22.67657 22.70363 22.76343 22.79148 41.49988 41.53718 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 O O C C C C C C C C C C C C C C H H H H H H H H -0.235647 -0.180493 -0.346712 -0.020971 0.278886 0.253777 0.217874 0.162715 0.097708 -0.386424 -0.397478 -0.402362 -0.376236 -0.194624 -0.229354 -0.219553 0.263440 0.246080 0.260736 0.246752 0.264885 0.230584 0.234179 0.232237 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 C C C C C C C C C C C C C C -0.235647 -0.180493 -0.083272 -0.020971 0.278886 0.253777 0.217874 0.162715 0.097708 -0.140344 -0.136742 -0.155609 -0.111351 0.035960 0.004825 0.012684 0.00000 1.53873329e+00 1.65902357e+00 3.28788630e-01 2.28420015e+02 -7.09023707e+00 1.67678827e+02 1.15608005e+00 -3.77233565e+00 6.85940473e+01 -0.0005 0.0007 0.0009 0.9220 5.2186 7.6937 82.3463 110.3540 167.2238 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.3445 110.3532 167.2236 177.2709 197.7280 267.0648 286.8148 388.6737 419.3641 428.2645 468.1781 472.2588 547.3838 567.9296 574.4119 600.7111 624.0862 658.7869 671.1051 691.8368 735.3874 750.6118 770.0685 803.3244 812.8776 832.0592 861.7237 873.3272 889.7741 910.5443 951.0991 959.8354 980.6956 994.7316 1019.8773 1033.1318 1051.8181 1099.7132 1148.4536 1166.2390 1174.8702 1182.6244 1212.4882 1255.6268 1266.9599 1271.7125 1299.7175 1367.8360 1396.9593 1434.3790 1439.1785 1460.0995 1475.0618 1582.7329 1595.1772 1619.6349 1650.6756 1710.7337 2990.3510 3131.2513 3136.4686 3141.3743 3152.5226 3154.6351 3168.4111 3172.1749 7.0213 4.5068 5.3455 5.2449 7.2849 4.2678 6.1073 6.6690 3.2399 5.5117 4.7190 5.1684 6.2033 4.6997 5.7527 6.4919 6.7711 4.7434 6.0538 5.9816 2.6482 3.2434 1.5550 3.6675 2.4617 3.7477 6.8114 3.9496 1.5294 1.4988 3.8572 1.7246 1.3587 1.3370 2.3476 2.3236 3.1092 2.1274 1.4554 1.5236 1.2632 1.5106 2.8857 1.3734 2.3121 1.5253 1.8196 5.5988 3.9534 2.4073 3.0287 2.8954 4.2251 6.0231 8.4684 7.4137 9.8283 13.0174 1.0826 1.0858 1.0872 1.0899 1.0951 1.0931 1.1004 1.0975 0.0281 0.0323 0.0881 0.0971 0.1678 0.1793 0.2960 0.5936 0.3357 0.5956 0.6094 0.6792 1.0951 0.8931 1.1183 1.3802 1.5538 1.2129 1.6064 1.6868 0.8438 1.0767 0.5433 1.3944 0.9584 1.5287 2.9800 1.7748 0.7134 0.7322 2.0557 0.9361 0.7699 0.7795 1.4387 1.4612 2.0266 1.5159 1.1310 1.2210 1.0273 1.2447 2.4996 1.2758 2.1867 1.4534 1.8111 6.1718 4.5456 2.9181 3.6960 3.6368 5.4164 8.8896 12.6961 11.4583 15.7781 22.4461 5.7039 6.2726 6.3014 6.3369 6.4126 6.4094 6.5087 6.5067 0.4045 2.4964 1.0267 1.6844 1.9609 1.8564 0.8705 0.9983 3.4602 0.8237 2.2213 2.2522 3.0921 0.7265 3.7698 6.8085 1.3255 4.7790 2.2229 44.4308 26.7361 21.9519 102.9465 36.6625 15.9308 2.6205 83.8280 36.4592 0.0598 2.8715 29.6419 8.5101 0.4639 0.0665 3.1010 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