Gaussian 09 GINC-KIMIK2023 CBGUSER 000298803 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.1758609999998 0 1 AuxInfo=1/0/N:22,16,17,20,21,12,14,13,15,18,19,7,9,8,10,6,11,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.1,22.4/rA:39P4OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s20s21;s6;s6;s7;s8;s9;s10;s12;s13;s14;s15;s18;s19;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4742.inp" -scrdir="/scratch/" chk=000298803.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 000298803 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 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 2 3 4 5 6 7 9 8 10 11 23 24 12 25 13 26 14 27 15 28 18 19 16 29 17 30 16 31 17 32 35 36 20 33 21 34 22 37 22 38 39 1.6799 1.4969 1.8425 1.8401 1.45 1.3934 1.3934 1.3935 1.3941 1.5064 1.1106 1.1098 1.4002 1.0944 1.4003 1.0921 1.401 1.0934 1.4008 1.096 1.4025 1.402 1.3992 1.0878 1.3995 1.0879 1.3988 1.0881 1.3986 1.0882 1.0895 1.0897 1.3975 1.0961 1.3975 1.0887 1.3987 1.0888 1.3989 1.088 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 1 7 1 1 8 2 2 2 11 11 23 4 4 12 5 5 13 4 4 14 5 5 15 6 6 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 20 11 11 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 5 4 5 5 6 7 9 9 8 10 10 11 23 24 23 24 24 12 25 25 13 26 26 14 27 27 15 28 28 18 19 19 16 29 29 17 30 30 16 31 31 17 32 32 14 35 35 15 36 36 20 33 33 21 34 34 22 37 37 22 38 38 21 39 39 113.4194 104.2295 100.8564 116.1826 115.5373 104.8671 114.3045 119.9245 118.5349 121.5369 121.1672 117.289 121.5406 111.0817 110.3382 101.0553 112.4946 112.491 108.7953 119.1688 121.3244 119.5001 119.1064 121.7083 119.1853 119.0842 121.7889 119.1246 119.1315 121.4384 119.4301 120.0666 120.028 119.9049 119.9162 120.0389 120.0436 119.9635 120.0318 120.0047 119.9751 119.9678 120.0564 119.9224 119.9742 120.1032 120.312 119.848 119.8394 120.3346 119.8076 119.8578 119.8936 120.0237 120.0739 119.9922 119.9705 120.037 120.1587 119.7669 120.0739 120.0617 119.9477 119.9905 119.9863 120.0106 120.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 23 23 24 24 4 4 25 25 5 5 26 26 4 4 27 27 5 5 28 28 6 6 19 19 6 6 18 18 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 11 11 34 34 18 18 37 37 19 19 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 6 6 7 9 7 9 7 9 8 10 8 10 8 10 11 23 24 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 18 19 18 19 18 19 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 20 33 20 33 21 34 21 34 14 35 14 35 15 36 15 36 12 35 12 35 13 36 13 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39 22.7086 -104.5853 146.8633 -13.0372 166.2817 -138.6008 40.7181 92.5294 -88.1517 59.4856 -119.8725 -177.8207 2.8211 -48.5655 132.0763 73.2729 -52.1915 -167.1858 -179.797 1.1511 0.905 -178.1468 179.7489 -0.8099 -0.9437 178.4975 -179.5679 0.3425 -0.2371 179.6733 179.7356 -0.3089 0.3799 -179.6645 -99.1429 80.6005 25.107 -155.1496 148.3971 -31.8595 -0.291 -179.8874 178.7784 -0.818 -0.0049 179.9375 -179.9176 0.0248 0.3694 -179.9296 -179.0869 0.6141 -0.2804 179.8537 179.7631 -0.1027 -179.7218 1.3591 0.5345 -178.3846 179.7088 -0.4693 -0.5474 179.2745 -0.2633 -179.9803 179.3331 -0.384 0.098 -179.9559 -179.8444 0.1017 0.2236 179.9407 -179.4771 0.2399 0.0462 -179.8999 179.9119 -0.0342 -0.1504 -179.8971 178.7682 -0.9786 0.1755 -179.8692 -179.6463 0.309 -0.2221 179.9609 179.5239 -0.2932 0.2095 -179.9734 -179.7458 0.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12954 LenP2D= 40795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.46D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00392 0.00692 0.00997 0.01511 0.01536 0.01559 0.01674 0.02052 0.02080 0.02089 0.02090 0.02092 0.02096 0.02097 0.02097 0.02098 0.02101 0.02103 0.02104 0.02105 0.02106 0.02109 0.02110 0.02115 0.02117 0.02127 0.02130 0.02137 0.02157 0.02162 0.02183 0.06683 0.07170 0.07421 0.09819 0.11358 0.12241 0.14281 0.15327 0.15747 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16010 0.16012 0.16068 0.17109 0.19629 0.21987 0.21999 0.22001 0.22005 0.22021 0.22034 0.22463 0.23039 0.23373 0.23426 0.23523 0.24069 0.24504 0.24727 0.25157 0.25578 0.31855 0.32600 0.33205 0.34118 0.34151 0.34309 0.34437 0.34590 0.34851 0.34878 0.34956 0.34983 0.35015 0.35028 0.35040 0.35053 0.35067 0.35392 0.36541 0.39794 0.41634 0.41645 0.41678 0.41810 0.42126 0.42165 0.45357 0.45523 0.45574 0.45686 0.45747 0.45873 0.45996 0.46255 0.46345 0.46438 0.46635 0.52909 0.53000 RFO step: Lambda=-7.38121769D-08. 1 2 3 0.00210515 0.00000253 0.00000000 0.00000144 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.32899 3.04094 3.51761 3.51219 2.83955 2.67193 2.67369 2.67208 2.67174 2.86127 2.08962 2.08322 2.67019 2.06953 2.66929 2.07013 2.66964 2.07077 2.67033 2.07132 2.68225 2.67958 2.67285 2.07005 2.67443 2.07004 2.67337 2.07011 2.67249 2.07004 2.07089 2.07082 2.66924 2.07340 2.66994 2.07373 2.67399 2.07075 2.67357 2.07114 2.07128 2.00798 1.80262 1.76428 1.99201 1.96272 1.91505 2.03128 2.11304 2.06118 2.10896 2.12879 2.04489 2.10949 1.96415 1.88909 1.78983 1.94091 1.95418 1.91932 2.08337 2.09147 2.10776 2.08372 2.10543 2.09401 2.08481 2.09138 2.10681 2.08454 2.07869 2.11994 2.09654 2.10618 2.08044 2.09718 2.09045 2.09551 2.09642 2.09113 2.09563 2.09548 2.09121 2.09649 2.09564 2.09131 2.09623 2.09649 2.09369 2.09296 2.09655 2.09281 2.09383 2.09973 2.07809 2.10522 2.10388 2.08556 2.09374 2.09739 2.09124 2.09456 2.09361 2.09490 2.09466 2.09131 2.09641 2.09547 0.30365 -1.87858 2.42271 -0.36787 2.76987 -2.56042 0.57733 1.50187 -1.64357 0.94612 -2.18910 3.09667 -0.03855 -0.94931 2.19866 1.46010 -0.69195 -2.72026 -3.13401 0.04433 0.01153 -3.09331 3.13483 -0.02710 -0.01060 3.11065 -3.13389 0.00068 0.00109 3.13567 3.13593 -0.00004 0.00064 -3.13533 -1.58564 1.54748 0.53721 -2.61285 2.69215 -0.45791 -0.00217 -3.13387 3.10232 -0.02937 -0.00244 3.13888 -3.13706 0.00425 0.00029 3.13765 -3.12078 0.01658 -0.00104 -3.14151 3.13480 -0.00567 3.13101 0.00719 -0.00224 -3.12605 -3.13123 0.01247 0.00197 -3.13752 -0.00801 -3.13948 3.12366 -0.00781 0.00206 -3.13984 -3.13925 0.00204 0.00895 3.14043 -3.12839 0.00308 -0.00031 3.14159 3.14016 -0.00113 0.00187 -3.14023 3.12540 -0.01669 -0.00133 -3.13702 3.13815 0.00246 -0.00120 3.13819 3.14090 -0.00290 0.00093 -3.13847 3.13662 -0.00278 -0.00001 0.00011 -0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00005 -0.00003 0.00002 0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00042 -0.00001 -0.00009 -0.00010 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00014 0.00010 0.00008 0.00010 -0.00004 -0.00010 -0.00010 -0.00006 0.00002 0.00004 -0.00018 0.00013 0.00004 0.00011 0.00001 0.00003 -0.00006 -0.00002 -0.00006 -0.00003 -0.00004 0.00007 -0.00003 -0.00003 0.00006 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0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00025 0.00036 0.00042 -0.00036 -0.00028 -0.00035 -0.00027 -0.00043 -0.00035 -0.00165 -0.00170 -0.00165 -0.00170 -0.00178 -0.00184 -0.00088 -0.00088 -0.00087 0.00016 0.00003 0.00008 -0.00005 -0.00013 -0.00009 -0.00006 -0.00002 -0.00019 -0.00027 -0.00014 -0.00021 0.00012 0.00034 0.00007 0.00028 -0.00033 -0.00005 -0.00034 -0.00005 -0.00041 -0.00013 -0.00008 -0.00015 0.00006 -0.00001 0.00007 0.00001 0.00014 0.00008 0.00003 -0.00007 -0.00001 -0.00011 0.00006 0.00002 -0.00015 -0.00019 -0.00002 0.00001 -0.00030 -0.00027 -0.00001 -0.00020 0.00027 0.00009 0.00005 0.00000 0.00013 0.00007 0.00006 -0.00001 0.00012 0.00005 -0.00003 0.00003 0.00007 0.00013 -0.00013 -0.00006 -0.00009 -0.00002 0.00033 0.00007 0.00031 0.00005 -0.00028 -0.00015 -0.00009 0.00003 -0.00034 -0.00016 -0.00007 0.00011 0.00031 0.00013 0.00018 0.00001 -0.00009 0.00035 -0.00003 -0.00013 -0.00005 -0.00002 -0.00005 0.00003 -0.00006 -0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00017 0.00029 -0.00003 -0.00008 0.00017 -0.00017 -0.00008 -0.00012 0.00008 0.00004 -0.00028 0.00026 0.00002 0.00022 -0.00004 0.00007 -0.00010 -0.00008 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00006 -0.00003 -0.00001 0.00008 -0.00007 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00064 0.00064 0.00074 0.00029 0.00037 0.00035 0.00043 0.00032 0.00041 -0.00267 -0.00277 -0.00281 -0.00291 -0.00292 -0.00302 -0.00144 -0.00144 -0.00138 0.00009 -0.00008 0.00001 -0.00017 -0.00012 -0.00012 -0.00004 -0.00004 -0.00029 -0.00049 -0.00019 -0.00038 0.00027 0.00056 0.00017 0.00046 -0.00017 0.00010 -0.00013 0.00014 -0.00034 -0.00007 0.00000 -0.00004 0.00018 0.00014 0.00004 -0.00003 0.00023 0.00017 0.00006 0.00003 0.00006 0.00003 0.00000 0.00001 -0.00030 -0.00029 0.00016 0.00005 -0.00011 -0.00021 -0.00017 -0.00025 0.00010 0.00002 0.00002 -0.00001 0.00006 0.00003 0.00013 0.00003 0.00019 0.00009 -0.00005 -0.00002 -0.00002 0.00001 -0.00015 -0.00005 -0.00016 -0.00005 0.00014 -0.00002 0.00025 0.00009 -0.00012 -0.00005 -0.00004 0.00003 -0.00017 -0.00010 -0.00001 0.00006 0.00016 0.00009 0.00008 0.00001 3.32890 3.04130 3.51758 3.51206 2.83950 2.67192 2.67364 2.67212 2.67168 2.86124 2.08961 2.08325 2.67021 2.06953 2.66928 2.07011 2.66964 2.07077 2.67035 2.07131 2.68226 2.67955 2.67283 2.07004 2.67443 2.07003 2.67338 2.07010 2.67247 2.07003 2.07089 2.07082 2.66922 2.07340 2.66994 2.07372 2.67399 2.07074 2.67356 2.07113 2.07127 2.00781 1.80290 1.76425 1.99193 1.96289 1.91488 2.03120 2.11292 2.06126 2.10900 2.12850 2.04515 2.10952 1.96437 1.88905 1.78990 1.94081 1.95410 1.91926 2.08336 2.09149 2.10774 2.08371 2.10540 2.09405 2.08479 2.09144 2.10678 2.08453 2.07877 2.11987 2.09652 2.10618 2.08046 2.09715 2.09047 2.09552 2.09641 2.09119 2.09559 2.09548 2.09126 2.09644 2.09564 2.09133 2.09621 2.09651 2.09370 2.09293 2.09656 2.09281 2.09382 2.09972 2.07808 2.10525 2.10387 2.08559 2.09372 2.09739 2.09122 2.09458 2.09361 2.09490 2.09467 2.09132 2.09641 2.09545 0.30429 -1.87794 2.42345 -0.36758 2.77024 -2.56007 0.57775 1.50220 -1.64317 0.94344 -2.19187 3.09386 -0.04146 -0.95223 2.19563 1.45866 -0.69338 -2.72164 -3.13392 0.04425 0.01155 -3.09348 3.13471 -0.02722 -0.01064 3.11061 -3.13419 0.00019 0.00090 3.13528 3.13620 0.00052 0.00081 -3.13487 -1.58580 1.54759 0.53709 -2.61271 2.69181 -0.45798 -0.00217 -3.13391 3.10250 -0.02923 -0.00240 3.13885 -3.13683 0.00442 0.00035 3.13768 -3.12072 0.01661 -0.00103 -3.14150 3.13451 -0.00596 3.13116 0.00725 -0.00235 -3.12626 -3.13139 0.01222 0.00207 -3.13750 -0.00799 -3.13949 3.12372 -0.00778 0.00219 -3.13981 -3.13906 0.00213 0.00890 3.14041 -3.12841 0.00309 -0.00046 3.14154 3.14000 -0.00118 0.00201 -3.14024 3.12565 -0.01660 -0.00145 -3.13706 3.13811 0.00250 -0.00137 3.13810 3.14089 -0.00283 0.00108 -3.13838 3.13670 -0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000013 0.009564 0.002105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.742898e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 2 3 4 5 6 7 9 8 10 11 23 24 12 25 13 26 14 27 15 28 18 19 16 29 17 30 16 31 17 32 35 36 20 33 21 34 22 37 22 38 39 1.7616 1.6092 1.8614 1.8586 1.5026 1.4139 1.4149 1.414 1.4138 1.5141 1.1058 1.1024 1.413 1.0951 1.4125 1.0955 1.4127 1.0958 1.4131 1.0961 1.4194 1.418 1.4144 1.0954 1.4152 1.0954 1.4147 1.0955 1.4142 1.0954 1.0959 1.0958 1.4125 1.0972 1.4129 1.0974 1.415 1.0958 1.4148 1.096 1.0961 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 1 7 1 1 8 2 2 2 11 11 23 4 4 12 5 5 13 4 4 14 5 5 15 6 6 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 20 11 11 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 5 4 5 5 6 7 9 9 8 10 10 11 23 24 23 24 24 12 25 25 13 26 26 14 27 27 15 28 28 18 19 19 16 29 29 17 30 30 16 31 31 17 32 32 14 35 35 15 36 36 20 33 33 21 34 34 22 37 37 22 38 38 21 39 39 115.0489 103.2823 101.0858 114.1336 112.4554 109.7245 116.3837 121.0683 118.097 120.8343 121.9705 117.1634 120.8651 112.5372 108.2368 102.5498 111.2058 111.9662 109.9692 119.3681 119.8324 120.7655 119.3886 120.6322 119.978 119.451 119.827 120.7116 119.4353 119.1003 121.4636 120.1228 120.675 119.2004 120.1595 119.7742 120.0639 120.1161 119.8129 120.0709 120.0621 119.8175 120.1199 120.0715 119.8232 120.1053 120.1202 119.9594 119.9179 120.1232 119.9092 119.9675 120.3059 119.0659 120.6203 120.5437 119.494 119.9622 120.1714 119.819 120.0096 119.9551 120.0289 120.0151 119.8234 120.1152 120.0614 -DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 23 23 24 24 4 4 25 25 5 5 26 26 4 4 27 27 5 5 28 28 6 6 19 19 6 6 18 18 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 11 11 34 34 18 18 37 37 19 19 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 6 6 7 9 7 9 7 9 8 10 8 10 8 10 11 23 24 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 18 19 18 19 18 19 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 20 33 20 33 21 34 21 34 14 35 14 35 15 36 15 36 12 35 12 35 13 36 13 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 17.3979 -107.6346 138.811 -21.0775 158.7019 -146.701 33.0784 86.0509 -94.1697 54.2085 -125.4262 177.426 -2.2087 -54.3915 125.9738 83.6576 -39.6457 -155.8597 -179.5657 2.5399 0.6609 -177.2335 179.6127 -1.5527 -0.6073 178.2273 -179.5587 0.0391 0.0626 179.6605 179.6758 -0.0024 0.0369 -179.6414 -90.8502 88.6643 30.78 -149.7055 154.2491 -26.2364 -0.1246 -179.5573 177.7497 -1.6831 -0.1397 179.8443 -179.7402 0.2438 0.0165 179.774 -178.8075 0.9499 -0.0594 -179.995 179.6111 -0.3246 179.3934 0.4121 -0.1282 -179.1096 -179.4061 0.7145 0.1129 -179.7665 -0.4588 -179.8787 178.9723 -0.4476 0.118 -179.8993 -179.8659 0.1167 0.513 179.9331 -179.2437 0.1765 -0.0175 179.9999 179.9179 -0.0647 0.1071 -179.9216 179.0725 -0.9563 -0.076 -179.7377 179.8029 0.1411 -0.0687 179.8053 179.96 -0.1659 0.053 -179.8211 179.7148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.1758609999998 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5.563341 5.640430 7.823887 5.233963 7.597429 6.218198 10.223580 5.840151 10.073231 2.516306 5.017154 6.308959 11.166563 0.000000 6.525541 5.409761 7.043736 6.163166 8.042691 4.725603 5.503472 8.258169 7.004893 9.205213 3.449957 5.813336 9.590805 7.245997 10.415952 6.702783 10.588642 3.924533 2.178824 3.442291 1.096000 2.180408 5.547577 4.801020 5.063530 7.544970 7.679406 9.258736 5.663468 9.955257 8.081467 11.330528 5.021607 2.509407 7.204520 11.612832 4.348571 0.000000 6.710238 6.176957 6.801009 6.114668 8.485868 5.450063 5.811246 9.002179 6.476505 9.489852 3.935988 5.899671 10.410178 6.553222 10.834114 6.280123 11.248581 3.443922 3.441834 2.181742 2.180965 1.096073 5.940521 5.955614 5.837066 8.445221 6.978889 9.314867 6.016874 10.944524 7.119936 11.650840 4.355575 4.348500 6.671868 12.329937 2.513016 2.512098 0.000000 0.4154361 0.1790065 0.1507794 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12796 LenP2D= 39882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.04D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1224.13231772886 -1224.07600194138 0.056315787478 -1224.38455624531 -0.308554303929 -1223.54434247372 0.840213771586 -1224.57103651686 -1.026694043137 -1224.61842486907 -0.047388352212 -1224.62246060957 -0.004035740492 -1224.62277699108 -0.000316381510 -1224.62283043730 -0.000053446225 -1224.62272548276 0.000104954537 -1224.62272513734 0.000000345424 -1224.62272634473 -0.000001207387 -1224.62272652086 -0.000000176132 -1224.62272658311 -0.000000062249 -1224.62272658692 -0.000000003808 -1224.62272658710 -0.000000000180 -1224.62272658716 -0.000000000064 -1224.62272658718 -0.000000000016 -1224.62272659 18 1.220342120703e+03 -6.636967529142e+03 2.307620587241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26638700e-01 -4.25584290e-01 1.10302570e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044248924 -0.004490675 0.090343464 -0.002598758 0.014943306 0.022452971 -0.011889416 -0.006236906 -0.111306725 -0.007302271 0.011532050 -0.008050500 -0.011706587 -0.006275220 -0.008107479 -0.024088367 0.012822010 0.000005859 -0.007015057 0.002041408 0.013526520 0.000136263 -0.001484590 0.012854461 0.009092781 -0.007156864 -0.008797334 0.004450929 0.004589407 -0.013799349 -0.001216621 0.012140766 -0.003822489 -0.003074821 -0.000524922 0.006664307 0.000637758 0.000060401 0.008184708 0.005080993 -0.004751672 -0.005004748 0.003558145 0.003738423 -0.006458450 0.001822041 -0.009472535 0.005960981 0.008746186 0.007036789 0.002677691 0.004037131 0.002303282 -0.011616825 -0.001835115 0.002066489 0.004750371 0.001123111 -0.006558741 -0.007486769 -0.003990863 -0.002365585 0.009215324 -0.003500537 -0.009793720 -0.000289869 0.000414566 -0.003225440 0.002243970 -0.002726025 -0.003716619 -0.004635201 0.000451132 0.001607064 -0.002170064 -0.001912056 -0.002042005 0.000160313 -0.000760892 0.002814789 -0.001658479 -0.002777178 -0.002542073 0.001080736 -0.002331186 -0.000815322 0.004596909 0.001194449 0.000467294 0.004921563 0.002904787 -0.003511442 -0.002209311 0.002516011 0.002484477 -0.003471239 -0.000102350 0.001281770 0.001371995 -0.001016217 0.004163282 0.003892505 0.000715697 -0.003925550 0.002037992 0.003313455 0.002536948 0.001067004 0.000366260 -0.002965872 -0.003683558 -0.002861569 -0.001872895 0.004364264 -0.002104730 -0.004901308 0.000194481 0.111306725 0.015213412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1224.64612418118 -1224.64642839380 -0.000304212620 -1224.64641240317 0.000015990633 -1224.64643102182 -0.000018618657 -1224.64647591952 -0.000044897694 -1224.64647585079 0.000000068724 -1224.64647696521 -0.000001114419 -1224.64647748585 -0.000000520638 -1224.64647771406 -0.000000228206 -1224.64647771618 -0.000000002125 -1224.64647771675 -0.000000000572 -1224.64647771686 -0.000000000100 -1224.64647771689 -0.000000000031 -1224.64647772 13 1.218964105928e+03 -6.521037107110e+03 2.250529229041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.455125 -18.773022 -18.723524 -9.948002 -9.927790 -9.927720 -9.922127 -9.920161 -9.919785 -9.919113 -9.919014 -9.918127 -9.917725 -9.917713 -9.917619 -9.916870 -9.910234 -9.905550 -9.905253 -9.904815 -9.902983 -9.899034 -6.428425 -4.646101 -4.643950 -4.642596 -0.925459 -0.857590 -0.788556 -0.786325 -0.773603 -0.705158 -0.689999 -0.686940 -0.686384 -0.685507 -0.671179 -0.620691 -0.582028 -0.558488 -0.555794 -0.550575 -0.543818 -0.527390 -0.509422 -0.478814 -0.466305 -0.455082 -0.431141 -0.419448 -0.417115 -0.411108 -0.408414 -0.407594 -0.396795 -0.387422 -0.385657 -0.383789 -0.372699 -0.371290 -0.367678 -0.348518 -0.339910 -0.335015 -0.320707 -0.316432 -0.314352 -0.313401 -0.309300 -0.306584 -0.297267 -0.280651 -0.246348 -0.241621 -0.237587 -0.237142 -0.232283 -0.223965 -0.222870 -0.218702 -0.213205 -0.069858 -0.054763 -0.049524 -0.046537 -0.042971 -0.034792 0.004544 0.027633 0.051366 0.072067 0.083590 0.090905 0.097703 0.102128 0.109964 0.121515 0.124684 0.126421 0.128728 0.131641 0.133465 0.134887 0.139299 0.141938 0.146925 0.156051 0.160421 0.162947 0.165523 0.172696 0.179052 0.190380 0.202275 0.204975 0.213361 0.221412 0.229546 0.241662 0.248327 0.249731 0.260107 0.261423 0.266528 0.268961 0.272277 0.287324 0.292166 0.304421 0.309976 0.311738 0.316819 0.320019 0.327931 0.330255 0.335460 0.339220 0.347169 0.348205 0.349392 0.355802 0.357616 0.363293 0.368006 0.370700 0.374927 0.375484 0.380979 0.388092 0.392265 0.394845 0.395271 0.400720 0.406279 0.411489 0.415806 0.422021 0.431965 0.436288 0.441232 0.444048 0.447352 0.453748 0.455433 0.467474 0.479703 0.493761 0.501548 0.507723 0.513719 0.536175 0.561331 0.563276 0.581661 0.587288 0.598795 0.606692 0.609669 0.609727 0.617996 0.621382 0.633535 0.636615 0.658264 0.666497 0.671303 0.689510 0.696723 0.716891 0.723745 0.745208 0.747397 0.760026 0.788138 0.805997 0.818188 0.828864 0.838423 0.898679 0.900513 0.905995 0.915070 0.922128 0.933633 0.937673 0.942370 0.958438 0.972483 0.984132 0.996140 1.012263 1.028530 1.033444 1.045146 1.058616 1.061181 1.087393 1.111628 1.119217 1.124470 1.139000 1.159905 1.170854 1.191962 1.246574 1.257544 1.273687 1.302741 1.332850 1.338799 1.358824 1.472878 1.486686 1.521089 1.546795 1.703919 4.787468 4.810445 4.848800 6.434928 22.291892 22.299846 22.312747 22.521814 22.534465 22.542393 22.544326 22.548723 22.556893 22.603445 22.628536 22.640808 22.657533 22.666030 22.668441 22.675990 22.760681 22.772116 22.779900 41.491032 41.555082 166.833741 106.132176 29.118178 29.119322 15.958539 15.953860 15.953928 15.955000 15.954902 15.955048 15.956118 15.956207 15.955863 15.954991 15.955935 15.955954 15.955988 15.955406 15.956246 15.955877 15.955407 15.955943 15.954807 15.603523 14.666671 14.668433 14.672725 2.513095 2.746813 1.535087 1.496677 1.509046 1.667617 1.654420 1.628085 1.622208 1.631787 1.607141 1.731385 1.762118 1.466258 1.483970 1.521621 1.431287 1.544476 1.516522 1.003706 1.213829 1.140216 1.425041 1.425844 1.370353 1.375588 1.374391 1.341573 1.446711 1.355350 1.208722 1.191360 1.480260 1.291496 1.408244 1.471533 1.149068 1.012179 1.211904 1.328336 1.460908 1.394104 1.553622 1.490038 1.508796 1.971431 1.225362 1.479929 1.267698 1.190065 1.664751 1.847167 1.405360 1.513103 2.077357 1.540033 1.430049 1.428916 1.416357 1.523033 1.384730 2.792389 2.202829 1.907379 1.837418 1.781446 1.530619 1.583798 1.217922 1.539195 1.496521 1.200701 1.286791 1.388982 1.529667 1.141547 1.346812 1.309409 1.228006 1.467613 1.398046 1.262167 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0.25920 0.51608 0.25724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 P O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.091622 -0.500225 -0.648584 -0.104446 -0.096772 -0.491175 -0.270599 -0.239446 -0.291485 -0.314689 0.461503 -0.216008 -0.220055 -0.207157 -0.208161 -0.224664 -0.224122 -0.357841 -0.385320 -0.227330 -0.226299 -0.232258 0.249055 0.223297 0.270540 0.245392 0.270342 0.286563 0.233226 0.232828 0.233504 0.234111 0.279372 0.232793 0.231803 0.232381 0.227092 0.224532 0.226683 0.00000 4.24056048e-01 -3.80407570e-01 1.21260751e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0778 -0.9669 3.0821 3.4053 -124.8515 -119.3343 -132.2891 6.7720 -3.3899 1.0832 0.6402 6.1573 -6.7975 6.7720 -3.3899 1.0832 12.0237 -81.7022 30.5619 39.9297 8.3968 11.8731 6.8718 -22.5343 0.8476 4.1657 -5236.7807 -3740.4305 -1184.9314 -822.3177 -385.9536 -922.6984 64.9441 -214.5149 104.0025 -1187.5712 -1021.5307 -761.5605 45.1666 -41.6952 -298.9853 0 -1224.6464777 6.8E-9 2.469E-5 0.4759425,4.5778182,-5.0537607,5.0348128,-2.5203103,0.805346 C01 [X(C19H17O2P1)] 0.424056 -0.3804076 1.2126075 @ 0.000023794 -0.000013873 0.000178091 0.000036372 0.000076134 -0.000019065 -0.000034049 -0.000018895 -0.000103274 0.000038252 -0.000032877 -0.000058001 -0.000002078 -0.000001828 -0.000040235 -0.000009756 -0.000059089 -0.000004385 0.000000341 0.000026133 -0.000013710 -0.000014895 -0.000008064 0.000000647 -0.000021049 0.000019458 0.000012212 -0.000004372 -0.000036912 0.000023902 0.000000614 0.000006525 0.000002194 -0.000006485 -0.000003131 0.000015891 0.000001788 -0.000002370 0.000002367 0.000002523 -0.000004238 0.000005973 0.000008323 0.000002524 -0.000007440 -0.000007178 0.000008906 0.000004163 0.000000004 -0.000006154 -0.000011803 -0.000002336 -0.000016019 0.000002574 0.000003556 0.000023362 -0.000010014 0.000007313 0.000007716 0.000008404 -0.000000429 -0.000008425 -0.000003080 -0.000009002 0.000011740 0.000005874 0.000003117 0.000000114 0.000001497 -0.000013362 0.000005772 -0.000000732 -0.000002871 -0.000002270 0.000007024 0.000000510 0.000011030 -0.000005743 -0.000002315 -0.000007806 0.000005747 0.000004904 0.000008709 -0.000004463 0.000001001 0.000004562 0.000001348 0.000005009 0.000005092 -0.000011743 -0.000007132 -0.000004493 0.000014052 0.000003600 -0.000007826 -0.000001605 -0.000002653 0.000003178 -0.000004791 0.000001113 -0.000001115 -0.000001651 -0.000002932 0.000002264 0.000005941 0.000004196 -0.000004699 -0.000008897 -0.000002602 0.000000727 0.000006353 0.000001527 0.000008724 0.000001317 -0.000002360 0.000007415 0.000005061 291.1758609999998 AuxInfo=1/0/N:22,16,17,20,21,12,14,13,15,18,19,7,9,8,10,6,11,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.1,22.4/rA:39P4OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s20s21;s6;s6;s7;s8;s9;s10;s12;s13;s14;s15;s18;s19;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000298803 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H17O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.1758609999998 0 1 AuxInfo=1/0/N:22,16,17,20,21,12,14,13,15,18,19,7,9,8,10,6,11,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.1,22.4/rA:39P4OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s20s21;s6;s6;s7;s8;s9;s10;s12;s13;s14;s15;s18;s19;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19485.inp" -scrdir="/scratch/" chk=000298803-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 000298803 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 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000059 0.097733 0.027702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.359888e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1826.8972828451 262 608 262 81 81 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.1758609999998 AuxInfo=1/0/N:22,16,17,20,21,12,14,13,15,18,19,7,9,8,10,6,11,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.1,22.4/rA:39P4OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s20s21;s6;s6;s7;s8;s9;s10;s12;s13;s14;s15;s18;s19;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.761625 0.000000 1.609198 2.844873 0.000000 1.861439 2.841662 2.916149 0.000000 1.858572 2.795835 2.885926 3.042116 0.000000 2.777372 1.502623 3.141397 3.838518 4.074264 0.000000 2.860177 3.083231 4.141600 1.413926 3.820166 4.102317 0.000000 2.869965 3.268141 4.194711 3.539775 1.414006 4.714175 3.842528 0.000000 2.819133 4.133337 3.285062 1.414855 3.858823 4.960589 2.460030 4.497255 0.000000 2.802221 3.895269 3.127543 4.129535 1.413826 4.925376 5.111300 2.459579 4.630007 0.000000 3.488752 2.508880 3.750073 3.891091 5.108537 1.514117 3.955328 5.715932 4.853477 6.053679 0.000000 4.170709 4.473181 5.304501 2.440362 5.055414 5.377488 1.413005 4.965476 2.832167 6.291102 4.967786 0.000000 4.175804 4.575954 5.323589 4.864195 2.440274 5.964540 5.152128 1.412527 5.671844 2.832547 7.065219 6.154571 0.000000 4.143258 5.250123 4.669077 2.441945 5.085355 6.055398 2.834250 5.487026 1.412713 5.908807 5.706159 2.451556 6.595268 0.000000 4.130533 5.042932 4.534181 5.307642 2.441177 6.133821 6.154014 2.833733 5.777073 1.413079 7.341526 7.263099 2.451913 6.948515 0.000000 4.678082 5.388071 5.520174 2.817051 5.582928 6.232402 2.450582 5.682556 2.449368 6.629564 5.757959 1.414414 6.804849 1.414688 7.610702 0.000000 4.674094 5.320900 5.461219 5.609910 2.816539 6.578514 6.171174 2.450354 6.223649 2.449396 7.779983 7.204657 1.415246 7.250419 1.414223 7.687704 0.000000 3.686495 3.367090 3.493749 3.850866 5.504366 2.542498 4.197944 6.323724 4.422861 6.303569 1.419386 5.025104 7.697909 5.213440 7.682388 5.482736 8.292821 0.000000 4.594335 3.354118 5.101455 4.684054 6.084130 2.548299 4.319447 6.432463 5.711926 7.170016 1.417972 5.116740 7.764022 6.332269 8.384603 6.075888 8.645040 2.447265 0.000000 4.882093 4.606985 4.713691 4.611060 6.724931 3.841878 4.750941 7.469350 4.960843 7.573347 2.456259 5.227424 8.870002 5.417725 8.958285 5.545877 9.534255 1.412501 2.823998 0.000000 5.601187 4.599287 6.005058 5.328557 7.208707 3.847674 4.860413 7.562971 6.139855 8.309929 2.458270 5.317185 8.928638 6.503284 9.568681 6.134567 9.843389 2.828543 1.412870 2.448501 0.000000 5.723469 5.115176 5.845812 5.298065 7.490121 4.353992 5.059350 8.027727 5.805079 8.488974 2.839917 5.371842 9.432176 6.076533 9.827370 5.878680 10.248123 2.450812 2.448274 1.415015 1.414793 0.000000 2.822386 2.126167 2.626069 4.188884 4.083086 1.105779 4.766160 4.986440 5.118681 4.636499 2.174059 6.056259 6.159413 6.336327 5.882189 6.738413 6.543026 2.700628 3.417256 4.089570 4.596304 4.864979 0.000000 3.622601 2.047683 4.105473 4.718397 4.587801 1.102390 4.785650 5.016360 5.937311 5.434480 2.180948 6.056242 6.150413 6.998804 6.496616 7.051138 6.808118 3.431729 2.705117 4.610553 4.100107 4.879034 1.808487 0.000000 2.990109 2.593042 4.415115 2.176959 3.821403 3.637775 1.095150 3.646005 3.447826 5.205270 3.621553 2.186106 4.954512 3.928800 6.189672 3.447300 6.086280 4.229174 3.791113 4.883625 4.511249 5.011083 4.473617 4.110483 0.000000 3.023488 3.046175 4.557490 3.288627 2.185854 4.534998 3.187563 1.095464 4.414619 3.453345 5.363945 4.258467 2.177525 5.238352 3.929186 5.170910 3.442570 6.078836 5.873315 7.117842 6.944433 7.506397 5.039668 4.781199 2.817445 0.000000 2.919815 4.486129 2.877161 2.178279 3.881335 5.199346 3.448482 4.779954 1.095807 4.328300 5.214224 3.927733 5.860794 2.185816 5.499485 3.446910 6.167667 4.628990 6.257786 5.253753 6.734992 6.292001 5.121645 6.226392 4.345382 4.933346 0.000000 2.880701 4.127186 2.601928 4.313988 2.169719 4.891123 5.479676 3.443336 4.628053 1.096096 5.957014 6.653554 3.928387 5.974778 2.194334 6.862596 3.452119 6.012994 7.203065 7.281277 8.292867 8.328727 4.383088 5.509320 5.668051 4.346487 4.106704 0.000000 5.035775 5.043663 6.255895 3.433678 5.834323 5.903226 2.175731 5.545168 3.927538 7.138810 5.417315 1.095425 6.670902 3.444046 8.040561 2.180114 7.837615 5.627583 5.283130 5.706694 5.368688 5.582379 6.707557 6.441774 2.517346 4.688371 5.023022 7.580090 0.000000 5.045297 5.241836 6.310920 5.525908 3.433831 6.652666 5.570335 2.175712 6.375365 3.927963 7.704630 6.445983 1.095418 7.151836 3.444379 7.179869 2.180934 8.433505 8.247689 9.552196 9.389610 9.991322 6.971390 6.733279 5.280187 2.504507 6.686599 5.023786 6.806820 0.000000 4.994912 6.232259 5.281468 3.435387 5.878464 6.972088 3.929682 6.355454 2.175960 6.531549 6.584272 3.444439 7.377536 1.095457 7.528566 2.180989 7.909170 5.926138 7.254590 6.016573 7.330397 6.746818 7.152662 7.958525 5.024111 6.202089 2.517126 6.498389 4.349409 7.957013 0.000000 4.978118 5.953222 5.100534 6.207065 3.434576 6.919978 7.149373 3.929151 6.539870 2.176319 8.149509 8.241607 3.444777 7.721443 1.095419 8.493717 2.180382 8.407675 9.262487 9.696485 10.447735 10.644896 6.532491 7.287077 7.231270 5.024603 6.116908 2.530025 9.058996 4.349737 8.203064 0.000000 3.297989 3.424156 2.680377 3.706249 5.100802 2.734866 4.409759 6.115053 4.086791 5.699851 2.175235 5.312153 7.440166 5.047861 7.104852 5.591777 7.867628 1.097193 3.437641 2.185806 3.925614 3.448733 2.489398 3.751007 4.591020 6.054606 4.041550 5.259916 6.074500 8.277352 5.662713 7.736359 0.000000 4.934814 3.417074 5.639216 5.149658 6.175099 2.752701 4.632210 6.331321 6.329176 7.307376 2.178768 5.483150 7.579035 6.971295 8.410405 6.606157 8.529959 3.441019 1.097368 3.921363 2.179240 3.442676 3.742568 2.488851 3.874055 5.703313 6.925607 7.465852 5.516867 7.957149 7.958710 9.321569 4.341616 0.000000 5.773901 6.439700 6.580679 3.912917 6.632161 7.246023 3.442571 6.653685 3.441375 7.662081 6.666556 2.179358 7.707825 2.179157 8.590216 1.095867 8.610782 6.345581 6.857280 6.223290 6.745757 6.431243 7.779940 8.042516 4.353190 6.101171 4.352723 7.903659 2.510456 8.001357 2.510976 9.461306 6.509223 7.387997 0.000000 5.769809 6.369703 6.517571 6.663266 3.912369 7.612160 7.176653 3.442012 7.231510 3.441742 8.843745 8.150976 2.179536 8.200096 2.179241 8.616703 1.095830 9.382314 9.679785 10.628305 10.892962 11.328879 7.567843 7.777138 7.074976 4.345876 7.159976 4.360429 8.738531 2.510541 8.816474 2.511052 8.952634 9.514111 9.495127 0.000000 5.400921 5.419950 5.001695 5.027959 7.258120 4.717155 5.326955 8.102835 5.077421 7.995489 3.447303 5.662161 9.491150 5.428286 9.400604 5.714492 10.071509 2.176064 3.919790 1.095794 3.442029 2.180378 4.792042 5.563341 5.640430 7.823887 5.233963 7.597429 6.218199 10.223580 5.840150 10.073231 2.516306 5.017154 6.308959 11.166563 0.000000 6.525541 5.409761 7.043737 6.163167 8.042691 4.725604 5.503471 8.258170 7.004894 9.205214 3.449957 5.813335 9.590805 7.245997 10.415952 6.702783 10.588641 3.924534 2.178824 3.442291 1.096000 2.180408 5.547577 4.801021 5.063530 7.544970 7.679406 9.258737 5.663468 9.955257 8.081467 11.330528 5.021607 2.509407 7.204519 11.612831 4.348572 0.000000 6.710238 6.176957 6.801010 6.114669 8.485868 5.450064 5.811246 9.002180 6.476505 9.489853 3.935989 5.899671 10.410178 6.553222 10.834115 6.280124 11.248581 3.443923 3.441833 2.181743 2.180965 1.096074 5.940522 5.955614 5.837066 8.445222 6.978889 9.314868 6.016874 10.944525 7.119936 11.650841 4.355576 4.348500 6.671868 12.329937 2.513017 2.512098 0.000000 C19H17O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.1758609999998 AuxInfo=1/0/N:22,16,17,20,21,12,14,13,15,18,19,7,9,8,10,6,11,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.1,22.4/rA:39P4OO1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s20s21;s6;s6;s7;s8;s9;s10;s12;s13;s14;s15;s18;s19;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4154361 0.1790065 0.1507794 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= 14535 NPrTT= 73665 LenC2= 12796 LenP2D= 39882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.04D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 251 251 251 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1224.16474881073 -1223.90644852207 0.258300288664 -1224.29162703630 -0.385178514233 -1224.55110375569 -0.259476719388 -1224.62211433236 -0.071010576673 -1224.64502187345 -0.022907541091 -1224.64613673261 -0.001114859153 -1224.64649972131 -0.000362988705 -1224.64652997531 -0.000030254001 -1224.64651301945 0.000016955862 -1224.64650031860 0.000012700846 -1224.64651567933 -0.000015360723 -1224.64651558758 0.000000091752 -1224.64651594791 -0.000000360337 -1224.64651596326 -0.000000015347 -1224.64651596415 -0.000000000894 -1224.64651596427 -0.000000000112 -1224.64651596423 0.000000000033 -1224.64651596 18 1.218963821941e+03 -6.521036616370e+03 2.250528995620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629053. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.83D+02 6.53D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.06D+02 1.53D+00. 117 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 4.76D-01 6.74D-02. 117 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.97D-04 1.12D-03. 92 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.66D-08 1.90D-05. 10 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.93D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.13D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 573 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.274 -35.803 185.375 9.753 1.259 207.538 434.351 -84.731 324.999 32.493 0.731 500.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4148S 2018-04-18T19:11:39.000+02:00 -76.45514 -18.77304 -18.72352 -9.94800 -9.92782 -9.92771 -9.92212 -9.92018 -9.91980 -9.91914 -9.91901 -9.91812 -9.91773 -9.91772 -9.91763 -9.91686 -9.91023 -9.90554 -9.90524 -9.90480 -9.90297 -9.89903 -6.42844 -4.64611 -4.64396 -4.64261 -0.92547 -0.85759 -0.78856 -0.78633 -0.77360 -0.70516 -0.69000 -0.68694 -0.68639 -0.68551 -0.67118 -0.62069 -0.58203 -0.55849 -0.55580 -0.55058 -0.54381 -0.52739 -0.50942 -0.47882 -0.46631 -0.45508 -0.43114 -0.41945 -0.41712 -0.41111 -0.40842 -0.40759 -0.39680 -0.38742 -0.38566 -0.38379 -0.37270 -0.37128 -0.36768 -0.34852 -0.33991 -0.33502 -0.32071 -0.31643 -0.31435 -0.31341 -0.30930 -0.30658 -0.29727 -0.28065 -0.24635 -0.24163 -0.23759 -0.23714 -0.23228 -0.22396 -0.22287 -0.21870 -0.21320 -0.06987 -0.05478 -0.04952 -0.04654 -0.04296 -0.03478 0.00454 0.02764 0.05135 0.07205 0.08359 0.09090 0.09769 0.10213 0.10996 0.12150 0.12469 0.12642 0.12873 0.13164 0.13347 0.13488 0.13930 0.14195 0.14692 0.15604 0.16042 0.16296 0.16553 0.17270 0.17906 0.19038 0.20223 0.20499 0.21336 0.22142 0.22954 0.24166 0.24828 0.24973 0.26012 0.26141 0.26653 0.26897 0.27228 0.28731 0.29215 0.30441 0.30997 0.31166 0.31679 0.32003 0.32794 0.33025 0.33544 0.33921 0.34717 0.34821 0.34939 0.35580 0.35762 0.36328 0.36798 0.37070 0.37489 0.37548 0.38097 0.38809 0.39223 0.39481 0.39524 0.40076 0.40625 0.41144 0.41580 0.42203 0.43197 0.43629 0.44121 0.44402 0.44734 0.45374 0.45542 0.46746 0.47968 0.49377 0.50153 0.50770 0.51367 0.53620 0.56130 0.56331 0.58166 0.58731 0.59882 0.60668 0.60967 0.60968 0.61801 0.62137 0.63354 0.63665 0.65825 0.66660 0.67132 0.68955 0.69667 0.71689 0.72371 0.74519 0.74741 0.76002 0.78815 0.80598 0.81818 0.82880 0.83839 0.89868 0.90051 0.90598 0.91508 0.92214 0.93364 0.93766 0.94237 0.95844 0.97248 0.98407 0.99612 1.01226 1.02854 1.03342 1.04519 1.05861 1.06117 1.08740 1.11162 1.11922 1.12443 1.13900 1.15992 1.17085 1.19196 1.24657 1.25755 1.27368 1.30274 1.33284 1.33879 1.35881 1.47288 1.48667 1.52108 1.54680 1.70392 4.78744 4.81043 4.84876 6.43490 22.29190 22.29984 22.31275 22.52181 22.53446 22.54240 22.54431 22.54872 22.55690 22.60345 22.62853 22.64080 22.65754 22.66604 22.66843 22.67600 22.76068 22.77211 22.77991 41.49102 41.55508 166.83373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 P O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.091396 -0.500077 -0.648609 -0.104691 -0.096539 -0.491433 -0.270090 -0.239409 -0.291783 -0.314766 0.461653 -0.216048 -0.220046 -0.207253 -0.208198 -0.224607 -0.224142 -0.357913 -0.385236 -0.227340 -0.226326 -0.232248 0.249148 0.223331 0.270478 0.245395 0.270426 0.286547 0.233245 0.232815 0.233544 0.234127 0.279365 0.232787 0.231772 0.232396 0.227104 0.224543 0.226682 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P O O C C C C C C C C C C C C C C C C C C C 1.091396 -0.500077 -0.648609 -0.104691 -0.096539 -0.018954 0.000388 0.005985 -0.021357 -0.028218 0.461653 0.017197 0.012770 0.026291 0.025929 0.007165 0.008253 -0.078548 -0.152449 -0.000236 -0.001783 -0.005566 0.00000 1.61889989e-01 8.96729368e-01 -9.82406419e-01 2.70274226e+02 -3.58029860e+01 1.85374910e+02 9.75324159e+00 1.25873361e+00 2.07537902e+02 -13.0570 0.0015 0.0015 0.0020 1.0961 7.0145 15.7900 19.3288 26.5024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4617 18.3469 26.2605 34.0829 44.4273 45.6673 76.4324 91.3096 155.0928 158.8556 170.3392 206.2519 230.1612 250.1405 273.6786 326.1534 341.3256 362.8223 394.6996 397.3716 406.0149 436.7085 447.7899 486.3215 507.1400 518.4678 580.7075 608.9556 610.7755 617.1186 627.5210 683.8515 698.5296 702.7952 703.7841 707.5412 759.1544 761.8582 766.6389 812.2921 857.2906 860.1991 864.2122 891.6193 932.7858 937.0561 938.9827 965.6143 979.6853 984.2659 984.8290 986.0143 986.6274 989.3120 993.3878 1003.9578 1004.3288 1005.6860 1021.5158 1022.0999 1027.3716 1076.7796 1081.9362 1089.8245 1093.3309 1096.0313 1172.4999 1173.9424 1174.1913 1187.6029 1189.5122 1190.7169 1221.5375 1228.4035 1309.5885 1313.7050 1331.6436 1344.7961 1379.0285 1381.3477 1385.5048 1425.6757 1428.5480 1442.3721 1464.3573 1465.1095 1466.8063 1485.2905 1587.3781 1590.1608 1594.0973 1596.3632 1597.3776 1614.4717 3013.3159 3090.6224 3116.3362 3121.9843 3127.7411 3127.9341 3132.4425 3135.3525 3136.1117 3143.9900 3145.4013 3145.9101 3154.4830 3155.6582 3161.7639 3167.2770 3167.7264 5.2115 4.1885 4.3880 3.9125 5.4214 4.2499 5.5818 4.9489 5.6982 6.3271 6.4623 4.8220 5.3781 7.2119 6.7273 3.9067 2.9156 6.8143 2.7941 2.8248 2.8344 4.4787 4.8723 4.5656 4.2275 5.4426 4.9715 6.3654 6.4554 6.3054 7.1212 6.8844 2.8306 2.2471 2.0446 2.1238 2.0223 1.7346 1.7196 3.4879 1.2539 1.2566 1.2483 6.8485 1.3820 1.4507 1.4440 1.8157 3.6208 1.4876 1.6577 1.6660 4.1098 4.5601 4.9096 1.3790 1.3318 1.3256 2.8348 2.8913 2.2192 1.6145 1.6602 1.6166 2.6152 2.7837 1.0544 1.0561 1.0548 1.1256 1.1233 1.1264 2.8216 1.1302 1.3214 1.3085 1.2580 1.1903 8.6015 8.9910 8.0652 2.1142 2.1334 2.1794 1.2011 1.8674 2.0420 2.2277 6.1020 6.1656 6.0700 5.8591 5.8438 6.0076 1.0603 1.1056 1.0863 1.0878 1.0850 1.0850 1.0920 1.0879 1.0881 1.0926 1.0961 1.0927 1.0968 1.0967 1.1015 1.1017 1.1017 0.0007 0.0008 0.0018 0.0027 0.0063 0.0052 0.0192 0.0243 0.0808 0.0941 0.1105 0.1209 0.1679 0.2659 0.2969 0.2449 0.2001 0.5285 0.2565 0.2628 0.2753 0.5032 0.5756 0.6362 0.6406 0.8620 0.9878 1.3908 1.4189 1.4148 1.6522 1.8969 0.8138 0.6539 0.5967 0.6264 0.6867 0.5932 0.5955 1.3559 0.5430 0.5478 0.5493 3.2078 0.7085 0.7505 0.7501 0.9975 2.0475 0.8491 0.9473 0.9543 2.3571 2.6296 2.8545 0.8189 0.7915 0.7899 1.7428 1.7797 1.3801 1.1029 1.1450 1.1313 1.8418 1.9702 0.8541 0.8575 0.8568 0.9354 0.9365 0.9409 2.4806 1.0048 1.3352 1.3305 1.3144 1.2683 9.6376 10.1079 9.1218 2.5319 2.5652 2.6714 1.5174 2.3617 2.5885 2.8955 9.0591 9.1856 9.0880 8.7972 8.7854 9.2260 5.6722 6.2222 6.2157 6.2466 6.2537 6.2545 6.3129 6.3009 6.3053 6.3629 6.3891 6.3715 6.4302 6.4345 6.4878 6.5115 6.5133 0.7472 0.1763 0.1308 0.0495 0.4940 0.3734 0.2929 0.2387 3.1285 3.6266 11.1408 2.7672 6.1211 10.0695 3.2487 4.9463 6.2125 4.7317 0.3327 0.0483 0.1347 11.7457 16.2403 18.4179 52.7174 113.8980 41.9948 10.3176 0.3063 2.7804 58.9526 27.8666 5.5444 60.3314 119.2093 45.4758 114.7819 26.9132 17.5603 12.8971 0.1469 1.3035 1.6946 283.7236 1.1517 3.0896 2.8857 6.8829 34.1337 1.7807 2.9005 0.4452 1.9943 0.4357 17.1657 1.3668 0.1460 0.1802 3.5687 1.8102 3.0864 2.1664 7.0331 11.3285 40.2339 39.2467 0.0146 0.1404 0.0905 4.1439 3.7734 0.6140 26.5116 1.7534 0.8079 6.3429 0.4534 14.5034 0.2019 0.9047 0.4589 3.1934 32.9605 9.3669 20.7383 2.7795 7.1900 7.0150 0.1375 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