Gaussian 09 GINC-KIMIK2023 CBGUSER 000107758 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 483.94844399999977 0 1 AuxInfo=1/0/N:27,28,26,24,25,23,10,9,17,18,22,15,16,20,13,14,21,11,12,19,8,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(12,13,15,16)(14,17)(18,19)(22,23)(26,27)/CRV:11.1,14.1,17.1,20.1,25.4,26.4,27.4,28.4/rA:44P4P4P4P4OOOOOOOOOOOOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s1;s1;s3;s3;s2;s2;s4;s4;s1;s2;s3;s4;s5;s6s23;s7s23;s8;s10s24s26;s9s25s26;s23;s25;s24;s26;s28;s27;s9;s10;s12;s11;s15;s16;s13;s14;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20667.inp" -scrdir="/scratch/" chk=000107758.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107758 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 31 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 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 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 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 R42 R43 R44 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 6 7 8 9 9 10 10 11 12 13 14 15 16 17 18 23 23 23 24 24 25 25 26 26 26 27 28 5 11 12 19 6 15 16 20 7 13 14 21 8 17 18 22 23 24 25 26 28 35 27 36 38 37 41 42 39 40 44 43 24 25 29 27 31 28 30 27 28 32 34 33 1.6127 1.6171 1.6171 1.5008 1.6146 1.617 1.6172 1.5008 1.6127 1.6171 1.6172 1.5007 1.6141 1.6171 1.6171 1.5009 1.4304 1.4266 1.4306 1.4272 1.4306 0.9724 1.4311 0.9696 0.9809 0.9808 0.981 0.9809 0.9809 0.9809 0.9809 0.9809 1.5306 1.5316 1.0946 1.5299 1.097 1.5323 1.0962 1.529 1.5325 1.0971 1.0903 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 5 5 5 11 11 12 6 6 6 15 15 16 7 7 7 13 13 14 8 8 8 17 17 18 1 2 3 4 28 27 1 1 3 3 2 2 4 4 5 5 5 24 24 25 6 6 6 23 23 27 7 7 7 23 23 28 8 8 8 27 27 28 10 10 10 24 24 26 9 9 9 25 25 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 11 12 19 12 19 19 15 16 20 16 20 20 13 14 21 14 21 21 17 18 22 18 22 22 23 24 25 26 35 36 38 37 41 42 39 40 44 43 24 25 29 25 29 29 23 27 31 27 31 31 23 28 30 28 30 30 27 28 32 28 32 32 24 26 34 26 34 34 25 26 33 26 33 33 102.4948 103.8647 115.2099 103.2917 114.9831 115.3145 102.6078 103.8186 115.1444 103.2971 114.9874 115.3159 102.4801 103.8642 115.2199 103.2902 114.9907 115.3111 102.5934 103.8369 115.1546 103.2942 114.9822 115.31 118.0693 118.1885 118.0586 118.1777 108.0935 109.9091 118.926 118.9329 118.9284 118.9348 118.9331 118.9322 118.9371 118.9311 109.0706 107.4472 108.0007 111.8481 111.1669 109.1629 109.9344 108.2266 108.4013 111.5968 108.5458 110.0852 108.7877 107.8046 108.6466 113.2081 108.2812 110.0198 109.5642 108.7508 108.2164 111.603 109.8313 108.803 109.5587 108.6884 106.8236 110.2841 110.6685 110.7304 108.6531 107.9749 105.3865 111.7591 111.2281 111.5427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 11 12 19 5 12 19 5 11 19 15 16 20 6 16 20 6 15 20 13 14 21 7 14 21 7 13 21 17 18 22 8 18 22 8 17 22 1 1 1 2 2 2 3 3 3 4 4 4 35 35 35 36 36 36 5 5 5 25 25 25 29 29 29 5 5 5 24 24 24 29 29 29 6 6 6 23 23 23 31 31 31 7 7 7 23 23 23 30 30 30 8 8 8 28 28 28 32 32 32 8 8 8 27 27 27 32 32 32 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 5 5 5 11 11 11 12 12 12 6 6 6 15 15 15 16 16 16 7 7 7 13 13 13 14 14 14 8 8 8 17 17 17 18 18 18 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 27 27 27 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 23 23 23 38 38 38 37 37 37 24 24 24 39 39 39 40 40 40 25 25 25 41 41 41 42 42 42 26 26 26 44 44 44 43 43 43 24 25 29 23 27 31 23 28 30 27 28 32 25 26 33 24 26 34 6 27 31 6 27 31 6 27 31 7 28 30 7 28 30 7 28 30 10 26 34 10 26 34 10 26 34 9 26 33 9 26 33 9 26 33 10 24 34 10 24 34 10 24 34 9 25 33 9 25 33 9 25 33 -154.3695 -47.0771 80.0066 -173.7613 78.5077 -47.9895 176.101 -77.2035 49.0826 165.6698 -87.0092 39.9971 -173.7339 78.5467 -47.9591 175.7712 -77.4243 48.8723 -154.3753 -47.0895 79.9961 -173.7737 78.5009 -47.9957 176.1059 -77.215 49.0774 85.6619 -167.0193 -39.9998 -173.4716 78.795 -47.6977 176.0256 -77.1806 49.1033 -78.5749 159.9991 42.359 -157.8801 80.0034 -39.376 156.8783 -79.9984 39.2015 -77.7748 159.9984 41.9603 60.0933 -61.2962 179.3851 60.1325 -60.4351 -179.9506 67.3208 -172.5865 -51.0942 -173.968 -53.8752 67.6171 -51.6584 68.4344 -170.0734 -70.0943 170.0855 47.814 170.2357 50.4155 -71.856 46.7875 -73.0326 164.6959 58.88 178.4728 -58.6556 -62.212 57.3808 -179.7475 177.1922 -63.215 59.6566 70.1978 -170.7613 -45.368 -169.4213 -50.3804 75.0129 -48.1243 70.9166 -163.6901 -57.7837 -177.9022 59.2623 62.7236 -57.3949 179.7697 -176.524 63.3576 -59.4779 -65.6918 174.8663 49.647 173.3259 53.8839 -71.3354 51.9747 -67.4672 167.3134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 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 44 44 44 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= 23436 NPrTT= 116072 LenC2= 18369 LenP2D= 53271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 9.53D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00121 0.00143 0.00191 0.00382 0.00424 0.00489 0.00588 0.00709 0.00743 0.00887 0.01055 0.01149 0.01437 0.01943 0.02110 0.02311 0.02817 0.03257 0.04056 0.04382 0.04552 0.04773 0.04843 0.04946 0.05122 0.05416 0.05587 0.05693 0.06463 0.06806 0.07181 0.07521 0.07595 0.07655 0.08870 0.09132 0.09615 0.10772 0.11328 0.11464 0.11826 0.12213 0.12705 0.12908 0.13238 0.13709 0.13780 0.14273 0.14471 0.14741 0.15068 0.15126 0.15617 0.15745 0.15863 0.16019 0.16095 0.16385 0.16848 0.17156 0.17352 0.17697 0.18295 0.18507 0.19266 0.19416 0.19588 0.20125 0.20659 0.20756 0.22217 0.22667 0.23410 0.23825 0.24575 0.27764 0.28033 0.29402 0.29852 0.30925 0.31331 0.33168 0.33867 0.33947 0.34008 0.34050 0.34262 0.34448 0.34901 0.35367 0.35802 0.36769 0.37516 0.39426 0.41052 0.41612 0.42199 0.42797 0.44463 0.45178 0.47275 0.47755 0.47827 0.47964 0.48107 0.48673 0.49606 0.50979 0.51086 0.51218 0.51245 0.51309 0.51414 0.52810 0.53435 0.54172 0.59036 0.64767 0.67771 0.75089 0.75767 0.76242 0.92480 1.42651 3.83519 RFO step: Lambda=-1.29079701D-07. 1 2 3 0.00160649 0.00000251 0.00000000 0.00000223 0.00000002 0.00000002 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 R42 R43 R44 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 A68 A69 A70 A71 A72 A73 A74 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.24989 3.18718 3.22182 3.02908 3.38905 3.15583 3.22346 2.99066 3.33908 3.27465 3.17685 2.97518 3.26646 3.18455 3.23566 3.02201 2.80548 2.78788 2.77489 2.81876 2.80822 1.91027 2.75837 1.87109 1.87372 1.90264 1.87354 1.94313 2.01068 1.87594 1.87289 1.87839 2.91091 2.90395 2.08772 2.90192 2.09479 2.93956 2.09689 2.91412 2.91573 2.09628 2.09195 2.08449 1.76249 1.87158 2.01742 1.80884 1.94470 2.02923 1.75576 1.81719 1.90168 1.77173 2.17422 2.00030 1.78372 1.79664 1.96389 1.76945 2.03812 2.07316 1.73993 1.88358 1.94815 1.73516 2.09266 2.03019 2.06460 2.02897 2.09758 2.01687 1.95119 1.89811 2.00017 1.92451 1.99038 1.98591 2.02497 1.98369 2.02057 1.99588 1.91781 1.84948 1.92083 1.94247 1.92654 1.90529 1.86391 1.95726 1.88640 1.92624 1.93183 1.89801 1.85497 1.88474 1.93068 1.94132 1.91476 1.93566 1.83206 1.92933 1.89985 1.93993 1.92511 1.93469 1.87961 1.93442 1.95191 1.87224 1.92426 1.89981 1.92432 1.93268 1.84384 1.97567 1.87694 1.90471 -2.20729 -0.31952 1.97516 -2.52180 1.82484 -0.37009 1.14678 3.00193 -1.14136 2.36473 -2.08834 0.05337 -0.68251 -2.54893 1.44731 -1.79814 0.01993 2.40943 -0.65306 1.17749 -2.85320 -1.64902 2.78248 0.50182 -0.33218 1.50933 -2.51516 2.50358 -1.97705 0.27461 2.52809 0.60532 -1.62642 1.38809 -3.08917 -0.81628 -1.32897 2.85384 0.79605 -2.54375 1.62731 -0.46465 2.47479 -1.72383 0.39733 -2.87636 1.31355 -0.81537 1.73987 -0.46030 -2.52031 -2.99810 1.24209 -0.88133 1.05167 -3.09976 -0.99770 3.09476 -1.05667 1.04539 -1.06994 1.06181 -3.11932 -1.25637 2.97960 0.83149 2.94256 0.89535 -1.25276 0.81173 -1.23548 2.89960 1.10305 -3.09709 -1.03090 -0.97274 1.11030 -3.10669 -3.09496 -1.01192 1.05427 1.23379 -2.87366 -0.76835 -3.02037 -0.84463 1.26068 -0.88429 1.29145 -2.88643 -1.08452 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-0.00121 0.00006 0.00001 0.00009 0.00011 0.00008 0.00010 -0.00015 -0.00016 -0.00013 0.00010 0.00014 0.00011 -0.00031 -0.00038 -0.00035 0.00077 0.00080 0.00079 0.00055 0.00056 0.00055 -0.00020 -0.00011 -0.00022 0.00189 0.00185 0.00185 0.00033 0.00027 0.00039 -0.00016 -0.00016 -0.00017 0.00020 0.00027 0.00023 -0.00024 -0.00020 -0.00027 0.00006 0.00003 0.00006 0.00038 0.00038 0.00035 0.00018 0.00023 0.00017 -0.00002 -0.00008 -0.00010 -0.00001 -0.00007 -0.00008 -0.00002 -0.00007 -0.00009 0.00000 -0.00002 0.00006 0.00001 -0.00001 0.00008 0.00002 0.00000 0.00008 0.00006 0.00005 0.00006 0.00011 0.00010 0.00011 0.00013 0.00012 0.00013 -0.00002 0.00003 -0.00001 0.00002 0.00007 0.00003 -0.00002 0.00003 -0.00001 -0.00015 -0.00009 -0.00009 -0.00013 -0.00007 -0.00008 -0.00019 -0.00013 -0.00013 0.00002 0.00002 0.00007 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00007 -0.00027 -0.00012 -0.00006 0.00003 -0.00008 0.00004 -0.00026 0.00005 -0.00030 -0.00011 0.00015 0.00002 0.00010 0.00020 -0.00024 0.00001 0.00010 0.00001 0.00006 0.00026 0.00002 0.00004 0.00006 0.00000 -0.00004 -0.00003 0.00000 0.00015 0.00011 -0.00005 0.00002 0.00000 -0.00007 -0.00005 -0.00001 0.00003 0.00001 -0.00006 0.00000 -0.00006 -0.00007 -0.00002 -0.00001 0.00000 -0.00030 0.00012 -0.00002 0.00011 0.00019 -0.00011 0.00006 -0.00008 -0.00006 0.00003 -0.00001 0.00004 0.00005 0.00014 -0.00008 -0.00030 0.00013 0.00005 -0.00028 -0.00009 0.00012 0.00034 0.00005 -0.00015 0.00014 0.00000 0.00013 -0.00023 0.00008 -0.00004 0.00031 0.00013 0.00013 0.00000 -0.00017 0.00036 0.00002 0.00009 0.00001 -0.00015 -0.00004 0.00010 0.00004 0.00003 0.00005 -0.00007 0.00005 -0.00004 0.00004 -0.00003 0.00001 -0.00014 0.00000 0.00022 -0.00007 -0.00001 -0.00007 -0.00010 -0.00001 -0.00001 0.00007 0.00011 -0.00005 -0.00004 -0.00001 0.00004 -0.00002 0.00008 -0.00019 0.00013 0.00011 0.00006 -0.00005 -0.00006 -0.00023 -0.00019 -0.00025 -0.00337 -0.00343 -0.00347 0.00018 -0.00007 0.00018 0.00002 0.00005 0.00002 -0.00125 -0.00120 -0.00128 0.00000 0.00005 0.00010 -0.00128 -0.00154 -0.00143 0.00311 0.00304 0.00312 0.00244 0.00244 0.00240 -0.00099 -0.00075 -0.00093 0.00562 0.00570 0.00558 -0.00003 -0.00023 0.00001 0.00007 0.00003 0.00009 0.00027 0.00032 0.00037 -0.00098 -0.00080 -0.00090 0.00041 0.00051 0.00044 0.00127 0.00123 0.00118 -0.00026 -0.00026 -0.00033 0.00046 0.00039 0.00035 0.00034 0.00027 0.00024 0.00047 0.00040 0.00036 -0.00054 -0.00049 -0.00058 -0.00052 -0.00047 -0.00056 -0.00065 -0.00060 -0.00069 0.00013 0.00008 0.00018 0.00013 0.00008 0.00019 0.00012 0.00008 0.00018 0.00036 0.00043 0.00036 0.00040 0.00048 0.00040 0.00047 0.00054 0.00046 0.00000 0.00005 0.00001 -0.00017 -0.00012 -0.00016 0.00002 0.00007 0.00003 -0.00048 -0.00038 -0.00032 -0.00033 -0.00022 -0.00016 -0.00049 -0.00039 -0.00032 3.24962 3.18706 3.22177 3.02911 3.38896 3.15586 3.22320 2.99071 3.33878 3.27454 3.17700 2.97520 3.26656 3.18475 3.23543 3.02202 2.80559 2.78789 2.77495 2.81902 2.80824 1.91031 2.75843 1.87110 1.87368 1.90262 1.87354 1.94328 2.01079 1.87589 1.87290 1.87839 2.91084 2.90390 2.08771 2.90195 2.09480 2.93950 2.09689 2.91406 2.91565 2.09626 2.09194 2.08450 1.76219 1.87170 2.01741 1.80895 1.94489 2.02912 1.75582 1.81711 1.90162 1.77176 2.17421 2.00033 1.78376 1.79677 1.96380 1.76916 2.03825 2.07322 1.73965 1.88349 1.94826 1.73551 2.09271 2.03004 2.06474 2.02897 2.09771 2.01663 1.95127 1.89807 2.00048 1.92464 1.99052 1.98591 2.02480 1.98405 2.02060 1.99597 1.91782 1.84933 1.92079 1.94257 1.92657 1.90532 1.86396 1.95720 1.88644 1.92620 1.93187 1.89798 1.85498 1.88459 1.93068 1.94154 1.91470 1.93565 1.83198 1.92924 1.89984 1.93992 1.92518 1.93480 1.87956 1.93438 1.95190 1.87228 1.92423 1.89989 1.92413 1.93281 1.84394 1.97573 1.87689 1.90465 -2.20752 -0.31971 1.97491 -2.52517 1.82141 -0.37356 1.14696 3.00186 -1.14118 2.36474 -2.08829 0.05340 -0.68376 -2.55013 1.44603 -1.79814 0.01998 2.40952 -0.65434 1.17595 -2.85463 -1.64591 2.78551 0.50494 -0.32974 1.51177 -2.51276 2.50259 -1.97780 0.27368 2.53372 0.61102 -1.62084 1.38806 -3.08940 -0.81627 -1.32891 2.85386 0.79615 -2.54349 1.62763 -0.46428 2.47381 -1.72463 0.39643 -2.87595 1.31406 -0.81493 1.74114 -0.45907 -2.51913 -2.99836 1.24182 -0.88166 1.05213 -3.09938 -0.99735 3.09510 -1.05640 1.04562 -1.06947 1.06221 -3.11895 -1.25692 2.97911 0.83092 2.94204 0.89488 -1.25331 0.81108 -1.23608 2.89891 1.10317 -3.09701 -1.03072 -0.97261 1.11039 -3.10650 -3.09484 -1.01184 1.05445 1.23416 -2.87322 -0.76799 -3.01996 -0.84415 1.26108 -0.88382 1.29198 -2.88597 -1.08452 -3.13198 1.06920 1.00153 -1.04593 -3.12793 -3.12830 1.10743 -0.97457 -1.14982 2.96227 0.87287 3.10632 0.93522 -1.15419 0.95848 -1.21262 2.98116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000021 0.009323 0.001607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.488354e-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 R42 R43 R44 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 6 7 8 9 9 10 10 11 12 13 14 15 16 17 18 23 23 23 24 24 25 25 26 26 26 27 28 5 11 12 19 6 15 16 20 7 13 14 21 8 17 18 22 23 24 25 26 28 35 27 36 38 37 41 42 39 40 44 43 24 25 29 27 31 28 30 27 28 32 34 33 1.7198 1.6866 1.7049 1.6029 1.7934 1.67 1.7058 1.5826 1.767 1.7329 1.6811 1.5744 1.7285 1.6852 1.7122 1.5992 1.4846 1.4753 1.4684 1.4916 1.486 1.0109 1.4597 0.9901 0.9915 1.0068 0.9914 1.0283 1.064 0.9927 0.9911 0.994 1.5404 1.5367 1.1048 1.5356 1.1085 1.5555 1.1096 1.5421 1.5429 1.1093 1.107 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A68 A69 A70 A71 A72 A73 A74 5 5 5 11 11 12 6 6 6 15 15 16 7 7 7 13 13 14 8 8 8 17 17 18 1 2 3 4 28 27 1 1 3 3 2 2 4 4 5 5 5 24 24 25 6 6 6 23 23 27 7 7 7 23 23 28 8 8 8 27 27 28 10 10 10 24 24 26 9 9 9 25 25 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 11 12 19 12 19 19 15 16 20 16 20 20 13 14 21 14 21 21 17 18 22 18 22 22 23 24 25 26 35 36 38 37 41 42 39 40 44 43 24 25 29 25 29 29 23 27 31 27 31 31 23 28 30 28 30 30 27 28 32 28 32 32 24 26 34 26 34 34 25 26 33 26 33 33 100.9835 107.2338 115.5899 103.6387 111.4233 116.2664 100.5978 104.1171 108.9581 101.5126 124.5737 114.6085 102.1995 102.9397 112.5225 101.3821 116.7756 118.7834 99.6908 107.9213 111.6206 99.4175 119.9009 116.3215 118.2927 116.2513 120.1825 115.5579 111.7952 108.7537 114.6011 110.2663 114.0406 113.7841 116.0221 113.6569 115.7703 114.3556 109.8823 105.9674 110.0552 111.2953 110.3823 109.1653 106.7943 112.1429 108.0825 110.3655 110.6859 108.7477 106.2822 107.9874 110.62 111.2297 109.7079 110.9051 104.9691 110.5426 108.8534 111.1496 110.3007 110.8497 107.6937 110.8339 111.8363 107.2716 110.2518 108.851 110.2554 110.7343 105.644 113.1977 107.5407 109.132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 11 12 19 5 12 19 5 11 19 15 16 20 6 16 20 6 15 20 13 14 21 7 14 21 7 13 21 17 18 22 8 18 22 8 17 22 1 1 1 2 2 2 3 3 3 4 4 4 35 35 35 36 36 36 5 5 5 25 25 25 29 29 29 5 5 5 24 24 24 29 29 29 6 6 6 23 23 23 31 31 31 7 7 7 23 23 23 30 30 30 8 8 8 28 28 28 32 32 32 8 8 8 27 27 27 32 32 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 5 5 5 11 11 11 12 12 12 6 6 6 15 15 15 16 16 16 7 7 7 13 13 13 14 14 14 8 8 8 17 17 17 18 18 18 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 27 27 27 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 23 23 23 38 38 38 37 37 37 24 24 24 39 39 39 40 40 40 25 25 25 41 41 41 42 42 42 26 26 26 44 44 44 43 43 43 24 25 29 23 27 31 23 28 30 27 28 32 25 26 33 24 26 34 6 27 31 6 27 31 6 27 31 7 28 30 7 28 30 7 28 30 10 26 34 10 26 34 10 26 34 9 26 33 9 26 33 9 26 33 10 24 34 10 24 34 10 24 34 9 25 33 9 25 33 9 25 -126.4683 -18.3071 113.1682 -144.4887 104.5554 -21.2044 65.7057 171.9979 -65.395 135.4888 -119.6531 3.058 -39.1048 -146.043 82.9246 -103.0259 1.1418 138.05 -37.4176 67.4653 -163.4762 -94.4816 159.4242 28.7521 -19.0327 86.4784 -144.1082 143.4447 -113.2767 15.7341 144.849 34.6823 -93.1868 79.5316 -176.9963 -46.7695 -76.1445 163.5129 45.6105 -145.7464 93.238 -26.6226 141.7953 -98.7685 22.7655 -164.8033 75.2607 -46.7175 99.6874 -26.3734 -144.4033 -171.7786 71.1663 -50.4966 60.2563 -177.6032 -57.1642 177.3167 -60.5429 59.8962 -61.3033 60.8372 -178.7238 -71.9849 170.7184 47.6411 168.5963 51.2996 -71.7777 46.5088 -70.7879 166.1348 63.1999 -177.4504 -59.0664 -55.734 63.6158 -178.0003 -177.3284 -57.9786 60.4053 70.691 -164.6484 -44.0233 -173.0542 -48.3937 72.2315 -50.6661 73.9945 -165.3804 -62.1382 -179.4521 61.2604 57.3931 -59.9207 -179.2083 -179.2393 63.4468 -55.8407 -65.852 169.7476 50.0297 177.9975 53.5971 -66.1208 54.9447 -69.4557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 0 0 0 0 483.94844399999977 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6.806800 6.553461 4.827757 3.847850 6.355014 5.481233 4.987776 3.428594 2.551931 2.938096 1.555546 1.542936 2.544728 0.000000 2.888992 4.450077 4.258509 5.888921 2.132944 2.681752 2.528277 4.475006 4.245523 2.495894 3.792731 2.518138 4.754005 5.098384 5.049079 5.307115 7.083671 6.394958 4.226595 5.046166 5.041618 6.150318 1.104774 2.186030 2.167182 3.391161 2.782359 2.874079 0.000000 4.265114 5.305915 2.834624 5.019772 2.549196 4.167134 2.129583 4.350907 2.695762 4.314771 4.949719 5.011248 2.442114 3.296284 6.089201 6.651509 6.522504 5.769410 5.137191 4.984277 4.273822 4.460914 2.177790 2.883737 1.109625 2.970667 3.540561 2.209703 3.076707 0.000000 3.753069 2.737279 5.418112 5.223756 2.718962 2.102491 4.175272 4.036842 4.353578 3.377385 5.189918 4.263646 4.974750 5.880789 3.881665 4.070862 6.209197 6.465325 4.027581 2.366778 6.705806 4.979862 2.192709 1.108517 2.799352 2.674403 2.163606 3.264330 3.108481 2.701897 0.000000 5.863447 4.809857 5.302661 2.833263 4.473629 4.106240 4.294304 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6.299922 5.645182 1.871483 4.323882 4.466386 3.038298 2.516549 4.013026 2.084634 4.879291 2.935220 4.320381 2.355005 2.879440 4.622826 0.000000 5.860838 4.979326 6.629340 4.224518 5.200644 3.764951 4.996991 2.556291 4.586539 0.990141 7.090938 5.023682 7.245577 6.658470 6.269229 4.919687 4.716390 4.764307 6.743710 5.336466 7.655668 5.258402 3.787308 3.282261 4.208660 2.737922 2.010053 3.374934 3.429405 5.048674 4.133428 3.720173 2.962075 2.346119 4.957428 0.000000 2.260449 3.385780 6.414342 7.614722 2.980507 1.964691 4.796423 5.992498 6.480087 3.398926 3.557196 1.006835 6.619764 7.427000 3.440016 3.920158 8.498368 8.331413 3.076043 4.637644 7.014059 7.952534 2.824938 2.900887 4.329416 5.002540 3.750067 5.033470 2.394294 4.960550 3.771303 5.566668 4.951382 4.276437 6.965704 4.266048 0.000000 2.284741 6.048117 6.192120 10.289138 3.468605 5.156562 5.468705 8.999666 8.133527 6.976693 0.991528 3.250460 5.964314 7.775459 5.199206 7.217463 11.555377 10.903687 2.781966 6.918617 6.156834 10.112672 4.724262 5.598952 5.673558 7.666870 6.966012 7.099464 4.726697 5.815563 5.900511 7.926683 7.239856 7.679116 8.652204 7.946278 4.148871 0.000000 2.694998 2.340959 7.681693 8.932347 3.636379 2.736801 6.447137 7.506740 7.873032 5.628975 4.094397 3.342027 7.133731 8.761990 1.064007 3.534955 9.749414 10.070330 1.462019 3.393478 8.442769 8.813697 4.297736 3.830189 5.644696 6.277089 5.147946 6.615663 4.678085 5.656027 3.835239 6.284810 7.018388 5.267905 8.029351 6.483905 3.175181 4.185192 0.000000 5.355157 2.292179 9.696811 8.657212 5.967633 3.320247 8.124969 7.098131 8.727128 5.212649 6.931258 4.886587 9.477491 10.396166 2.543674 0.992704 8.890786 9.862656 4.799010 3.532425 10.637080 9.004020 5.737302 4.594947 7.086934 6.443040 4.985178 7.359138 5.817459 7.376653 4.863295 6.608926 7.556638 4.500600 8.800347 5.633333 4.072932 7.194341 3.501520 0.000000 5.024253 7.468085 2.320680 7.711685 3.728602 6.401373 3.216795 7.272857 4.907536 7.000275 4.720444 6.214621 0.991433 3.524707 7.686557 9.001277 9.321080 8.147360 5.860752 7.274997 2.943436 6.932766 4.376125 5.501081 3.618457 5.971482 6.455675 4.902937 5.008585 3.032315 5.293224 5.859404 5.478853 7.346585 5.231783 7.808197 6.623817 5.357173 6.912471 9.548889 0.000000 6.720599 7.937180 2.297334 4.492603 5.089411 6.607094 2.644770 4.581940 1.611306 5.483103 7.026448 7.096329 3.085071 1.028258 8.870138 9.030488 6.172939 4.388530 7.875558 7.590470 3.610773 4.039127 4.390954 5.232752 2.876166 3.957220 5.147154 2.626203 4.733910 2.935949 5.300700 4.140730 2.975530 6.054639 2.247473 5.856534 7.084915 7.959219 8.470211 9.810797 4.035963 0.000000 8.767375 8.717052 5.708630 2.307287 7.307229 7.523819 5.243755 3.166658 2.704116 5.266895 9.500614 8.593578 6.542463 4.484088 10.068008 9.248113 3.512907 0.994000 9.861343 8.315732 6.836216 3.018690 6.036740 6.207378 4.946590 3.887954 5.194100 3.518361 6.107617 5.356580 6.450146 4.319588 3.370429 5.727753 2.874015 4.992827 8.214133 10.481702 10.019437 10.125798 7.488906 3.586532 0.000000 10.342600 8.806025 8.691195 2.296603 9.049749 8.205007 7.912364 3.461281 5.230382 6.115128 11.508345 10.081104 9.087579 7.625557 10.425164 8.901095 0.991088 2.629144 11.051471 8.138205 10.027338 3.367963 7.701787 7.112815 7.047382 4.783509 5.754340 5.556839 7.905942 7.299494 7.164307 4.861980 5.666458 5.584936 4.816288 5.498973 9.395316 12.425833 10.728414 9.840457 9.995127 6.619923 3.597083 0.000000 0.1516054 0.1045477 0.0684822 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= 313 313 314 314 315 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 23436 NPrTT= 116072 LenC2= 18180 LenP2D= 52587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.09D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 317 317 317 317 317 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2953.44725656023 -2952.92837104772 0.518885512512 -2954.13303500148 -1.204663953760 -2951.20787598906 2.925159012418 -2954.78132367867 -3.573447689614 -2954.92813675052 -0.146813071844 -2954.96809007163 -0.039953321113 -2954.97020258053 -0.002112508893 -2954.97051932941 -0.000316748887 -2954.97053175631 -0.000012426895 -2954.97077164125 -0.000239884943 -2954.97077170326 -0.000000062010 -2954.97077326931 -0.000001566048 -2954.97077501282 -0.000001743514 -2954.97077513175 -0.000000118932 -2954.97077513491 -0.000000003152 -2954.97077513518 -0.000000000278 -2954.97077513545 -0.000000000270 -2954.97077513541 0.000000000044 -2954.97077514 19 2.948287570286e+03 -1.536500413900e+04 5.275461818076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377774 IEndB= 377774 NGot= 939524096 MDV= 939281643 LenX= 939281643 LenY= 939162866 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20488542e-01 -1.37458877e+00 3.53335867e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010772071 -0.012793615 0.004618444 -0.019235350 -0.018157029 -0.010334928 -0.009403847 0.015612223 -0.009814184 0.005887344 0.009163263 -0.015506373 -0.005079189 0.041098754 0.021291280 -0.022225610 0.016875649 -0.040327876 -0.008216163 -0.044173425 -0.022275180 -0.021791849 0.025055097 -0.035412104 0.005807555 0.015910037 -0.011462052 0.020941372 -0.014953316 -0.015724284 -0.051557792 0.012610126 0.020901152 -0.002209374 0.015700586 -0.057864913 -0.053202845 -0.009451660 -0.019793636 0.001656283 -0.018715686 0.060471384 -0.020543439 -0.040267023 -0.026152237 0.053078667 0.011443020 -0.029864209 0.013213371 -0.052050755 -0.027462473 0.022017964 0.040702602 -0.026078875 0.028412821 -0.077236216 0.026199757 0.008618025 0.009827781 0.091695401 0.029524078 0.079356754 -0.019764399 0.001106435 -0.005837843 0.093661917 0.009452189 0.008734517 -0.006744906 0.011072656 0.019147206 0.011260104 0.015350809 -0.021028216 -0.000496183 -0.014585276 -0.014471209 0.005966311 -0.009057930 0.009679750 0.002096477 0.016436636 -0.003634236 0.006674851 0.001160106 -0.000832121 -0.009817399 0.001888512 -0.001090580 0.009716506 -0.000229164 0.002426250 0.010131367 -0.001455915 -0.001424357 0.011562874 -0.000241745 0.000851459 -0.004113479 0.005941871 -0.004986134 -0.001860062 0.002580767 0.002435377 0.019874185 -0.012914499 0.007870507 -0.009664690 0.003688007 -0.000589505 -0.004353108 -0.000793566 -0.002102995 0.004069565 -0.002993520 -0.001740288 0.002788418 0.004242378 -0.000039867 0.000369184 -0.000525767 0.002344212 -0.003976458 0.001804005 -0.000086309 0.004018653 0.001221670 0.003427723 0.001542046 0.001931391 -0.004610509 -0.000045865 0.093661917 0.024022720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2955.19331601695 -2955.19333024423 -0.000014227283 -2955.19332913091 0.000001113327 -2955.19333053006 -0.000001399158 -2955.19333055086 -0.000000020800 -2955.19333057613 -0.000000025265 -2955.19333057742 -0.000000001288 -2955.19333057730 0.000000000122 -2955.19333057752 -0.000000000228 -2955.19333058 9 2.944241669738e+03 -1.512487280875e+04 5.155602538069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377774 IEndB= 377774 NGot= 939524096 MDV= 939281643 LenX= 939281643 LenY= 939162866 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.14274 0.54403 0.36919 0.46471 1.13275 0.85900 0.97026 1.00902 1.15713 1.15691 0.99350 0.47473 0.46872 0.36852 1.13277 0.85896 0.97541 0.99633 1.01707 1.16591 1.12104 0.38749 0.47021 0.45076 1.13271 0.85908 0.96222 1.01453 1.13114 1.20244 0.98510 0.46170 0.50167 0.36551 1.17443 0.81389 0.74085 0.59849 0.71731 0.86920 0.96515 -0.00980 0.09015 0.18101 1.17440 0.81397 0.73802 0.57819 0.88871 0.71771 0.95388 0.06337 -0.01093 0.14683 1.17441 0.81391 0.73719 0.59567 0.80890 0.81767 0.92959 0.02730 0.07691 0.17331 1.17444 0.81396 0.73988 0.59388 0.71911 0.88285 0.94718 0.00153 0.08900 0.25178 1.17440 0.81395 0.73622 0.62870 0.93725 0.90098 0.72246 0.17563 0.11190 -0.06799 1.17445 0.81398 0.74219 0.54808 0.88480 0.73760 0.92241 0.05400 0.04466 0.12392 0.50403 0.15708 0.50434 0.18755 0.50486 0.18138 0.50705 0.17967 0.50728 0.20310 0.50966 0.20911 0.44531 0.15175 0.47836 0.14272 0.44596 0.11746 0.46255 0.12295 0.41055 0.14568 0.46400 0.12339 0.46681 0.13052 0.43341 0.13062 0.45908 0.12063 0.46060 0.11786 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 40 41 42 43 44 P P P P O O O O O O O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H H H 1.444927 1.410630 1.388940 1.420414 -0.504059 -0.623120 -0.505247 -0.505632 -0.565721 -0.458017 -0.637380 -0.634059 -0.671282 -0.689257 -0.711198 -0.653469 -0.650771 -0.656446 -0.678454 -0.590537 -0.575955 -0.616083 -0.140671 -0.064160 -0.154870 -0.213619 -0.133503 -0.046082 0.338886 0.308113 0.313765 0.313276 0.289615 0.281233 0.402938 0.378918 0.436586 0.414500 0.443762 0.412618 0.402668 0.435972 0.420289 0.421541 0.00000 1.84757912e+00 -7.25115265e-01 -8.34233164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6961 -1.8431 -2.1204 5.4723 -179.4617 -210.6284 -208.0989 38.9401 -13.7543 14.2031 19.9347 -11.2321 -8.7026 38.9401 -13.7543 14.2031 108.2585 -83.1416 -59.9328 155.0929 -9.0495 10.0308 17.0404 4.8498 -91.5401 -19.2551 -6269.4021 -9335.6398 -1249.1211 375.3811 -392.0848 -301.4996 -7.0919 -447.1946 -335.2051 -2847.5674 -1551.1232 -1859.2883 113.1917 -136.1456 -286.7466 0 -2955.1933306 5.755E-9 2.624E-5 14.8209304,-8.3507568,-6.4701736,28.9509806,-10.2259758,10.5596516 C01 [X(C6H16O18P4)] 1.8475791 -0.7251153 -0.8342332 @ -0.000023606 0.000022902 -0.000061820 0.000034819 0.000023371 -0.000060873 -0.000009117 0.000008189 -0.000113317 -0.000007556 0.000041532 -0.000008669 0.000035584 -0.000061863 0.000027951 0.000053224 -0.000006804 0.000036162 -0.000027867 0.000021648 0.000059402 0.000017160 0.000033158 -0.000030730 -0.000007751 -0.000038839 0.000003064 -0.000003622 0.000037224 -0.000004996 0.000011138 -0.000021408 -0.000000764 -0.000010615 0.000012510 -0.000003577 -0.000039413 0.000001123 0.000041854 -0.000097834 -0.000018586 0.000020011 -0.000007679 -0.000000369 0.000024390 -0.000008826 0.000011103 0.000002439 0.000010984 0.000007223 -0.000011859 -0.000031370 -0.000028250 0.000008856 0.000037943 -0.000022164 0.000011673 -0.000005085 0.000002211 -0.000002940 0.000011339 -0.000018668 0.000029238 -0.000023981 0.000021937 0.000022532 -0.000027048 0.000048470 -0.000004241 -0.000008531 -0.000016864 -0.000018830 -0.000014702 -0.000031863 -0.000018931 -0.000044047 -0.000006857 0.000021161 0.000020851 -0.000001746 0.000010343 0.000021137 0.000019003 0.000000330 0.000011039 -0.000004640 -0.000004810 -0.000000768 -0.000000803 0.000003510 0.000006555 0.000001678 0.000002682 -0.000004488 0.000003954 0.000001095 -0.000003325 -0.000000411 0.000004044 0.000006046 0.000008391 0.000005687 0.000008382 0.000011044 0.000011086 0.000001578 -0.000007931 -0.000000382 0.000037921 -0.000024125 -0.000007190 0.000010651 -0.000019517 -0.000024276 0.000031328 -0.000024567 -0.000020317 0.000027624 0.000011094 -0.000019204 0.000007421 -0.000042501 -0.000004355 0.000023365 -0.000002694 0.000006356 -0.000013310 0.000026673 0.000026313 -0.000005551 0.000027034 0.000041903 483.94844399999977 AuxInfo=1/0/N:27,28,26,24,25,23,10,9,17,18,22,15,16,20,13,14,21,11,12,19,8,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(12,13,15,16)(14,17)(18,19)(22,23)(26,27)/CRV:11.1,14.1,17.1,20.1,25.4,26.4,27.4,28.4/rA:44P4P4P4P4OOOOOOOOOOOOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s1;s1;s3;s3;s2;s2;s4;s4;s1;s2;s3;s4;s5;s6s23;s7s23;s8;s10s24s26;s9s25s26;s23;s25;s24;s26;s28;s27;s9;s10;s12;s11;s15;s16;s13;s14;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000107758 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C6H16O18P4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 483.94844399999977 0 1 AuxInfo=1/0/N:27,28,26,24,25,23,10,9,17,18,22,15,16,20,13,14,21,11,12,19,8,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(12,13,15,16)(14,17)(18,19)(22,23)(26,27)/CRV:11.1,14.1,17.1,20.1,25.4,26.4,27.4,28.4/rA:44P4P4P4P4OOOOOOOOOOOOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s1;s1;s3;s3;s2;s2;s4;s4;s1;s2;s3;s4;s5;s6s23;s7s23;s8;s10s24s26;s9s25s26;s23;s25;s24;s26;s28;s27;s9;s10;s12;s11;s15;s16;s13;s14;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24632.inp" -scrdir="/scratch/" chk=000107758-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 000107758 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 31 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 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 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 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| 0.000495 0.000106 0.095860 0.026135 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.754801e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4069.8351884547 344 784 344 128 128 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 44 44 44 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 0 0 0 0 0 483.94844399999977 AuxInfo=1/0/N:27,28,26,24,25,23,10,9,17,18,22,15,16,20,13,14,21,11,12,19,8,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(12,13,15,16)(14,17)(18,19)(22,23)(26,27)/CRV:11.1,14.1,17.1,20.1,25.4,26.4,27.4,28.4/rA:44P4P4P4P4OOOOOOOOOOOOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s1;s1;s3;s3;s2;s2;s4;s4;s1;s2;s3;s4;s5;s6s23;s7s23;s8;s10s24s26;s9s25s26;s23;s25;s24;s26;s28;s27;s9;s10;s12;s11;s15;s16;s13;s14;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.974470 0.000000 5.500647 7.803293 0.000000 8.286218 7.271882 6.463720 0.000000 1.719766 4.133023 4.061504 6.884173 0.000000 2.893065 1.793405 6.377945 6.456734 2.845331 0.000000 4.305657 6.387446 1.766963 5.684945 2.886880 4.820321 0.000000 6.906371 5.838583 6.090400 1.728536 5.688214 4.903296 4.901817 0.000000 6.503892 6.942740 3.474643 2.999283 4.891856 5.714878 2.995750 3.002514 0.000000 4.879684 4.323999 5.978519 4.544063 4.227227 2.918111 4.285454 2.843521 4.330275 0.000000 1.686584 5.648019 5.328312 9.362404 2.628196 4.538848 4.501228 8.088827 7.181464 6.121501 0.000000 1.704914 4.104235 6.110064 8.191081 2.757118 2.729927 4.615311 6.636798 6.715370 4.123181 2.665963 0.000000 5.299171 7.378271 1.732868 6.816709 3.793417 6.254961 2.723793 6.493796 3.983358 6.509700 5.221754 6.330782 0.000000 6.817879 8.485112 1.681116 5.518477 5.235697 7.119770 2.697895 5.570532 2.621544 6.208430 6.879469 7.300776 2.641744 0.000000 3.553298 1.669992 8.322757 8.791773 4.320209 2.665861 6.991563 7.337687 8.094846 5.514982 5.059579 3.869545 7.809326 9.267367 0.000000 5.189753 1.705783 9.077113 7.708877 5.518892 2.760123 7.517674 6.186329 7.880762 4.516836 6.840401 4.807513 8.850550 9.664974 2.614507 0.000000 9.438455 7.817510 8.126702 1.685191 8.176920 7.246093 7.242537 2.609286 4.676449 5.277867 10.654540 9.202080 8.448441 7.197713 9.438101 7.943128 0.000000 9.054245 8.568965 6.491032 1.712239 7.646915 7.505943 5.866427 2.782271 3.248559 5.180000 9.932820 8.815781 7.210065 5.341156 10.013840 8.962795 2.591506 0.000000 1.602919 3.466867 6.749019 9.073389 2.812167 3.168770 5.666203 7.704482 7.544133 5.796745 2.718239 2.809785 6.215095 8.012223 2.511240 4.772627 10.100647 10.056031 0.000000 4.852893 1.582588 7.731213 6.641128 4.519452 2.750462 6.509013 5.475502 6.519661 4.770349 6.465492 5.298874 7.089748 8.197659 2.879754 2.768131 7.153317 8.118431 4.344735 0.000000 5.991123 8.869031 1.574397 7.854164 4.872495 7.360452 2.780661 7.425643 4.895139 6.993197 5.383705 6.521997 2.817742 2.802444 9.186799 10.114146 9.503639 7.684549 7.332883 8.980530 0.000000 8.206079 7.308904 6.016049 1.599179 6.659781 6.631347 5.554700 2.753585 2.726613 5.321027 9.220792 8.439423 6.026918 5.003504 8.756894 8.036303 2.843252 2.813787 8.878653 6.430570 7.514722 0.000000 2.753525 4.005805 3.977493 5.585255 1.484598 2.421256 2.404784 4.288591 3.854676 2.843368 3.815348 2.982448 4.101646 4.783458 4.689335 5.136937 6.839793 6.308757 3.872209 4.327063 4.998894 5.589297 0.000000 3.363568 2.780875 5.281631 5.187372 2.476347 1.475284 3.781773 3.759368 4.276842 2.418944 4.819606 3.474630 5.176543 5.818202 3.888735 3.852794 6.170407 6.242292 3.952187 2.966122 6.451329 5.247376 1.540389 0.000000 4.022222 5.222217 2.808435 4.792331 2.412604 3.802502 1.468409 3.886278 2.495726 3.461771 4.730560 4.410246 3.051199 3.317460 6.043983 6.385912 6.275429 5.368286 5.135102 5.163501 4.114269 4.591631 1.536703 2.540396 0.000000 5.588598 4.846772 5.074794 2.727172 4.277613 3.815266 3.824844 1.491622 2.492489 2.471801 6.771589 5.560603 5.269032 4.853538 6.234332 5.546546 3.900555 3.821184 6.363438 4.480342 6.465271 2.989822 2.960141 2.478380 2.586737 0.000000 4.747928 3.602213 5.768969 4.010193 3.833112 2.498485 4.228471 2.406503 3.858518 1.459666 6.134914 4.474116 5.938496 5.926728 4.996700 4.131356 4.819007 5.062245 5.418275 3.627557 7.006484 4.443646 2.525341 1.535629 3.004552 1.542089 0.000000 5.291523 5.674117 3.641459 3.330823 3.810068 4.318750 2.446771 2.494151 1.486047 2.944430 6.142339 5.339889 4.147286 3.449978 6.806800 6.553461 4.827758 3.847850 6.355013 5.481233 4.987776 3.428594 2.551931 2.938097 1.555546 1.542937 2.544728 0.000000 2.888992 4.450077 4.258509 5.888920 2.132945 2.681752 2.528277 4.475006 4.245523 2.495894 3.792731 2.518138 4.754006 5.098384 5.049079 5.307116 7.083671 6.394958 4.226595 5.046166 5.041618 6.150318 1.104774 2.186030 2.167182 3.391161 2.782359 2.874079 0.000000 4.265114 5.305914 2.834625 5.019772 2.549196 4.167134 2.129583 4.350907 2.695763 4.314771 4.949719 5.011248 2.442115 3.296285 6.089201 6.651509 6.522504 5.769410 5.137191 4.984277 4.273823 4.460914 2.177790 2.883737 1.109625 2.970667 3.540561 2.209704 3.076707 0.000000 3.753068 2.737278 5.418112 5.223756 2.718961 2.102491 4.175272 4.036842 4.353578 3.377385 5.189917 4.263645 4.974750 5.880790 3.881664 4.070862 6.209197 6.465325 4.027580 2.366778 6.705806 4.979863 2.192709 1.108516 2.799352 2.674403 2.163606 3.264330 3.108481 2.701896 0.000000 5.863447 4.809857 5.302662 2.833263 4.473629 4.106240 4.294304 2.127179 2.724302 3.430072 7.081070 6.107116 5.156597 5.019158 6.223191 5.671894 3.962714 4.215892 6.430637 4.095730 6.798277 2.552577 3.401811 2.747159 2.929790 1.109303 2.189885 2.197629 4.093181 2.889958 2.470332 0.000000 5.504050 6.118681 3.881672 3.625350 4.211135 4.595065 2.535091 2.657338 2.075848 2.647266 6.259214 5.243392 4.764878 3.724515 7.205686 6.808938 5.012840 3.745129 6.725078 6.155909 4.989216 4.109916 2.865976 3.407758 2.161191 2.170950 2.827869 1.103065 2.750534 3.083338 4.006215 3.095235 0.000000 5.405646 3.321125 6.799446 4.162543 4.649696 2.758961 5.308663 2.635099 4.654997 2.134984 6.917584 5.119318 6.838587 6.882015 4.899017 3.566367 4.613229 5.417283 5.814036 3.188002 8.079395 4.636246 3.491176 2.181856 4.020746 2.169486 1.107010 3.495330 3.786867 4.400479 2.505945 2.485064 3.821422 0.000000 6.943220 6.944508 4.146669 2.605739 5.300323 5.937648 3.793900 2.961905 1.010871 4.751697 7.733673 7.270262 4.297668 3.213683 8.182438 7.903452 4.251351 3.223990 7.814374 6.299923 5.645183 1.871483 4.323883 4.466387 3.038298 2.516549 4.013026 2.084635 4.879291 2.935220 4.320382 2.355006 2.879440 4.622826 0.000000 5.860839 4.979326 6.629339 4.224518 5.200644 3.764951 4.996991 2.556291 4.586539 0.990141 7.090938 5.023682 7.245577 6.658469 6.269229 4.919688 4.716390 4.764307 6.743710 5.336466 7.655668 5.258402 3.787308 3.282262 4.208660 2.737922 2.010053 3.374934 3.429405 5.048674 4.133428 3.720173 2.962075 2.346119 4.957428 0.000000 2.260450 3.385780 6.414342 7.614722 2.980507 1.964691 4.796424 5.992499 6.480087 3.398926 3.557196 1.006835 6.619764 7.427000 3.440016 3.920158 8.498369 8.331413 3.076043 4.637644 7.014059 7.952535 2.824938 2.900887 4.329417 5.002541 3.750067 5.033470 2.394294 4.960550 3.771303 5.566669 4.951383 4.276437 6.965704 4.266048 0.000000 2.284741 6.048117 6.192121 10.289139 3.468606 5.156562 5.468706 8.999667 8.133528 6.976692 0.991528 3.250460 5.964315 7.775459 5.199207 7.217464 11.555377 10.903687 2.781967 6.918617 6.156834 10.112673 4.724262 5.598953 5.673559 7.666871 6.966012 7.099464 4.726697 5.815564 5.900511 7.926684 7.239857 7.679116 8.652205 7.946278 4.148871 0.000000 2.694998 2.340958 7.681693 8.932347 3.636379 2.736801 6.447137 7.506740 7.873032 5.628974 4.094397 3.342027 7.133731 8.761991 1.064007 3.534955 9.749414 10.070330 1.462019 3.393477 8.442769 8.813697 4.297736 3.830188 5.644696 6.277090 5.147945 6.615662 4.678085 5.656026 3.835238 6.284810 7.018389 5.267905 8.029351 6.483905 3.175181 4.185192 0.000000 5.355158 2.292180 9.696811 8.657212 5.967633 3.320247 8.124969 7.098132 8.727129 5.212649 6.931258 4.886587 9.477492 10.396167 2.543674 0.992704 8.890786 9.862656 4.799010 3.532425 10.637080 9.004021 5.737303 4.594947 7.086934 6.443041 4.985178 7.359138 5.817459 7.376652 4.863295 6.608926 7.556638 4.500600 8.800348 5.633334 4.072932 7.194342 3.501521 0.000000 5.024253 7.468084 2.320681 7.711686 3.728602 6.401373 3.216795 7.272857 4.907536 7.000275 4.720444 6.214621 0.991433 3.524707 7.686558 9.001278 9.321081 8.147360 5.860753 7.274998 2.943436 6.932767 4.376125 5.501081 3.618457 5.971482 6.455675 4.902938 5.008586 3.032316 5.293224 5.859405 5.478854 7.346585 5.231783 7.808197 6.623817 5.357174 6.912472 9.548890 0.000000 6.720599 7.937180 2.297333 4.492604 5.089411 6.607095 2.644770 4.581940 1.611306 5.483104 7.026448 7.096329 3.085071 1.028258 8.870138 9.030489 6.172940 4.388530 7.875558 7.590470 3.610773 4.039128 4.390954 5.232753 2.876166 3.957220 5.147154 2.626204 4.733910 2.935950 5.300700 4.140731 2.975529 6.054639 2.247473 5.856533 7.084915 7.959219 8.470211 9.810798 4.035963 0.000000 8.767375 8.717052 5.708630 2.307286 7.307230 7.523820 5.243754 3.166657 2.704116 5.266896 9.500614 8.593579 6.542463 4.484088 10.068008 9.248113 3.512907 0.994000 9.861343 8.315733 6.836216 3.018690 6.036740 6.207378 4.946590 3.887953 5.194101 3.518362 6.107617 5.356581 6.450146 4.319588 3.370428 5.727752 2.874015 4.992827 8.214134 10.481703 10.019436 10.125799 7.488906 3.586532 0.000000 10.342601 8.806025 8.691195 2.296603 9.049749 8.205007 7.912364 3.461281 5.230382 6.115129 11.508345 10.081104 9.087579 7.625558 10.425164 8.901095 0.991088 2.629144 11.051471 8.138206 10.027339 3.367963 7.701787 7.112816 7.047382 4.783509 5.754341 5.556839 7.905942 7.299494 7.164308 4.861980 5.666458 5.584936 4.816288 5.498973 9.395317 12.425833 10.728414 9.840457 9.995127 6.619924 3.597083 0.000000 C6H16O18P4 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 0 0 0 0 0 483.94844399999977 AuxInfo=1/0/N:27,28,26,24,25,23,10,9,17,18,22,15,16,20,13,14,21,11,12,19,8,6,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(12,13,15,16)(14,17)(18,19)(22,23)(26,27)/CRV:11.1,14.1,17.1,20.1,25.4,26.4,27.4,28.4/rA:44P4P4P4P4OOOOOOOOOOOOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s1;s1;s3;s3;s2;s2;s4;s4;s1;s2;s3;s4;s5;s6s23;s7s23;s8;s10s24s26;s9s25s26;s23;s25;s24;s26;s28;s27;s9;s10;s12;s11;s15;s16;s13;s14;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1516054 0.1045477 0.0684822 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= 23436 NPrTT= 116072 LenC2= 18180 LenP2D= 52587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.09D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 316 316 316 316 316 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2953.71787659502 -2952.82174391558 0.896132679442 -2954.07104765018 -1.249303734604 -2951.05876610018 3.012281550005 -2955.04746788435 -3.988701784175 -2955.12936161880 -0.081893734452 -2955.18943493167 -0.060073312864 -2955.19191122667 -0.002476295003 -2955.19303893962 -0.001127712954 -2955.19315236052 -0.000113420898 -2955.19316883138 -0.000016470857 -2955.19334072988 -0.000171898502 -2955.19333598866 0.000004741221 -2955.19334305625 -0.000007067593 -2955.19334335595 -0.000000299692 -2955.19334365795 -0.000000302001 -2955.19334367837 -0.000000020420 -2955.19334368039 -0.000000002025 -2955.19334368045 -0.000000000053 -2955.19334368055 -0.000000000104 -2955.19334368 20 2.944241592581e+03 -1.512487257636e+04 5.155602451639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378334 IEndB= 378334 NGot= 939524096 MDV= 939281083 LenX= 939281083 LenY= 939162306 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.76D-14 1.00D-09 XBig12= 2.92D+02 3.38D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.76D-14 1.00D-09 XBig12= 1.35D+02 1.87D+00. 132 vectors produced by pass 2 Test12= 2.76D-14 1.00D-09 XBig12= 4.65D-01 1.02D-01. 132 vectors produced by pass 3 Test12= 2.76D-14 1.00D-09 XBig12= 4.56D-04 2.48D-03. 120 vectors produced by pass 4 Test12= 2.76D-14 1.00D-09 XBig12= 1.62D-07 2.35D-05. 18 vectors produced by pass 5 Test12= 2.76D-14 1.00D-09 XBig12= 1.21D-11 2.40D-07. 3 vectors produced by pass 6 Test12= 2.76D-14 1.00D-09 XBig12= 4.14D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 669 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.195 -9.459 245.600 -2.032 -3.144 161.839 394.143 -10.983 402.772 8.556 -13.171 367.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8054.300S Tue Aug 1 09:42:52 2017 -76.58491 -76.58005 -76.55328 -76.53478 -18.85571 -18.85188 -18.84918 -18.84396 -18.84240 -18.84054 -18.83740 -18.83304 -18.82482 -18.81324 -18.80962 -18.80770 -18.80669 -18.80448 -18.80004 -18.79026 -18.78013 -18.76081 -10.02706 -10.01845 -10.01765 -10.01686 -10.01524 -10.01334 -6.55300 -6.54721 -6.52173 -6.50318 -4.76951 -4.76940 -4.76869 -4.76377 -4.76361 -4.76312 -4.73827 -4.73794 -4.73753 -4.71969 -4.71932 -4.71908 -1.05170 -1.04269 -1.01962 -1.01351 -1.00283 -0.99435 -0.99192 -0.98870 -0.98098 -0.97922 -0.96944 -0.95549 -0.95251 -0.94099 -0.93824 -0.93014 -0.91282 -0.89606 -0.80808 -0.73781 -0.72516 -0.66608 -0.63917 -0.63678 -0.61438 -0.60109 -0.58911 -0.57726 -0.55995 -0.55315 -0.54023 -0.53106 -0.52702 -0.52423 -0.52001 -0.51422 -0.50029 -0.49111 -0.47258 -0.46816 -0.46197 -0.45441 -0.44982 -0.43463 -0.43003 -0.42183 -0.41300 -0.40898 -0.39988 -0.39395 -0.38629 -0.38480 -0.37491 -0.37018 -0.36897 -0.36580 -0.35927 -0.35103 -0.34693 -0.34490 -0.34315 -0.34134 -0.33661 -0.33572 -0.32639 -0.32377 -0.32012 -0.31857 -0.31593 -0.31441 -0.30512 -0.30027 -0.30021 -0.29912 -0.29738 -0.29227 -0.29083 -0.28587 -0.27613 -0.27425 -0.27047 -0.26846 -0.25730 -0.25261 -0.11466 -0.10596 -0.08375 -0.07242 -0.04071 -0.03714 -0.03021 -0.02812 -0.01853 -0.00760 -0.00481 -0.00069 0.00709 0.01245 0.01727 0.02463 0.02685 0.03685 0.04481 0.04828 0.05494 0.05604 0.05709 0.06219 0.07099 0.07399 0.08390 0.09008 0.09319 0.10165 0.10910 0.11482 0.12907 0.13086 0.13975 0.14530 0.15650 0.17405 0.17860 0.18488 0.19674 0.20678 0.22766 0.23522 0.26137 0.28558 0.29002 0.30970 0.31243 0.31575 0.32610 0.33471 0.34810 0.34986 0.35848 0.36343 0.36458 0.37575 0.38498 0.38846 0.39957 0.40568 0.40769 0.42036 0.42229 0.43070 0.43841 0.44669 0.45487 0.45781 0.46177 0.46988 0.47775 0.49086 0.49930 0.51122 0.52468 0.54004 0.56025 0.56134 0.57371 0.57581 0.58299 0.58662 0.59152 0.59745 0.60401 0.60643 0.61168 0.62083 0.62523 0.63648 0.64682 0.66080 0.66430 0.66622 0.67915 0.68844 0.69732 0.70678 0.71041 0.71721 0.72502 0.73136 0.74334 0.74834 0.75693 0.76041 0.77008 0.77579 0.78174 0.78934 0.80028 0.80828 0.81744 0.82246 0.82878 0.83420 0.84694 0.85252 0.85417 0.86683 0.87236 0.87545 0.89107 0.89458 0.91814 0.92326 0.93011 0.93475 0.94049 0.95539 0.96085 0.97256 0.97824 0.99347 0.99686 1.00677 1.02795 1.04017 1.06200 1.07043 1.09842 1.11219 1.12041 1.13541 1.15393 1.19112 1.20273 1.21129 1.24659 1.27564 1.33681 1.34466 1.36224 1.37272 1.42760 1.43457 1.44629 1.47973 1.51325 1.51927 1.55882 1.59875 1.62670 1.65749 1.67732 1.73536 1.76113 1.78692 1.83294 1.85382 4.54729 4.55257 4.56959 4.57433 4.57845 4.58463 4.60689 4.64590 4.65283 4.66179 4.67596 4.69020 6.09792 6.11441 6.14850 6.18914 22.36389 22.49954 22.51821 22.57087 22.60325 22.63537 41.33720 41.36692 41.37560 41.37921 41.39211 41.39896 41.40415 41.42158 41.43433 41.44813 41.47048 41.47759 41.48472 41.49849 41.52255 41.52823 41.56615 41.56962 166.43347 166.44975 166.48680 166.53264 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 40 41 42 43 44 P P P P O O O O O O O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H H H 1.444930 1.411234 1.388927 1.420559 -0.504098 -0.623295 -0.505201 -0.505602 -0.565838 -0.457970 -0.637416 -0.634048 -0.671249 -0.689273 -0.711298 -0.653511 -0.650735 -0.656521 -0.678490 -0.590725 -0.575956 -0.616061 -0.140406 -0.064640 -0.155026 -0.214074 -0.133126 -0.045662 0.338839 0.308158 0.313866 0.313288 0.289499 0.281152 0.402937 0.378933 0.436591 0.414508 0.443722 0.412626 0.402662 0.435997 0.420259 0.421534 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 23 24 25 26 27 28 P P P P O O O O O O O O O O O O O O O O O O C C C C C C 1.444930 1.411234 1.388927 1.420559 -0.504098 -0.623295 -0.505201 -0.505602 -0.162901 -0.079037 -0.222909 -0.197458 -0.268587 -0.253276 -0.267576 -0.240885 -0.229201 -0.236262 -0.678490 -0.590725 -0.575956 -0.616061 0.198433 0.249226 0.153132 0.099214 0.148026 0.243837 0.00000 3.03702697e-01 -1.92262680e+00 -9.19352082e-01 2.52194522e+02 -9.45851341e+00 2.45599933e+02 -2.03236156e+00 -3.14403551e+00 1.61838981e+02 -6.7224 -0.5075 -0.0016 -0.0006 -0.0005 6.5890 16.6992 19.3858 29.3089 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5052 19.2882 29.2575 43.0220 45.0493 49.0293 64.9755 79.9887 84.4058 94.6106 114.7262 118.2731 122.9157 137.0922 142.2546 152.8617 160.2976 166.3743 181.8572 186.7539 198.6400 206.4234 217.2494 220.8752 228.3403 239.1335 245.7536 261.8394 264.1597 286.8342 287.3220 294.0810 309.7603 317.2301 321.9424 327.1878 333.2745 346.5721 348.6549 355.1624 361.5194 368.9427 379.6617 389.0950 391.6782 397.5094 411.3701 427.0601 437.9366 442.0209 463.1685 492.9723 537.2434 558.3600 602.3713 633.0669 646.2532 656.9981 670.5681 688.8813 693.9791 705.4535 712.9577 732.8950 761.7745 773.1616 773.9144 786.2640 788.9048 828.1036 852.6788 882.0190 918.8000 930.4966 941.5714 970.8353 984.2348 989.5877 991.0215 1004.3496 1013.6833 1024.0031 1031.5209 1041.8642 1059.5615 1065.3585 1072.4601 1079.7791 1086.6811 1096.4778 1103.4765 1106.9463 1115.0924 1124.1007 1182.3501 1221.1863 1232.1946 1262.9876 1287.2865 1298.0127 1301.1835 1312.5150 1329.1765 1342.1573 1347.7971 1359.9794 1366.2063 1385.8886 1387.8590 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