Gaussian 09 GINC-KIMIK2023 CBGUSER 000185979 EM64L-G09RevD.01 10-Oct-2017 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 260.16409999999985 0 1 AuxInfo=1/0/N:18,19,20,10,11,12,9,14,15,13,16,17,8,6,7,4,5,1,2,3/E:(1,2)(4,5,6)/CRV:9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:42O1O1O1NNNN2CCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s8;s4s6s7;s5;s1s4;s2s5s6;s3s5s7;s14;s14;s15;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20294.inp" -scrdir="/scratch/" chk=000185979.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 000185979 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 16 16 16 14 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 18 18 18 19 19 19 20 20 20 15 16 17 9 13 15 14 16 17 13 16 33 13 17 9 10 11 12 21 22 23 24 25 26 27 28 29 30 31 18 19 32 20 34 35 36 37 38 39 40 41 42 1.2187 1.2115 1.2062 1.4985 1.4274 1.4332 1.5175 1.4086 1.462 1.4063 1.4478 1.0484 1.334 1.4078 1.5624 1.5417 1.5338 1.537 1.1087 1.1215 1.0935 1.0965 1.0965 1.095 1.0995 1.0945 1.097 1.0971 1.0958 1.5274 1.5273 1.1278 1.493 1.096 1.1009 1.0959 1.0961 1.096 1.1009 1.1071 1.1053 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 9 9 13 14 14 16 13 13 16 13 9 9 9 10 10 11 4 4 4 8 8 21 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 4 4 6 5 5 5 18 18 19 1 1 4 2 2 5 3 3 5 14 14 14 34 34 35 14 14 14 37 37 38 15 15 15 40 40 41 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 15 15 16 17 17 16 33 33 17 10 11 12 11 12 12 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 7 7 18 19 32 19 32 32 4 20 20 5 6 6 5 7 7 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.6702 120.9875 122.3287 118.8018 118.4893 122.7076 121.4176 121.9445 116.5735 122.479 106.1664 110.5497 111.5186 109.5374 109.4252 109.5746 113.907 108.9751 109.0543 110.5841 108.7246 105.2245 112.4024 111.6921 110.9593 107.9065 107.0405 106.5418 111.5731 111.6162 112.1171 107.272 107.1558 106.8099 110.8633 112.1623 111.7549 107.1837 106.4291 108.1665 119.736 118.944 121.3134 109.7333 109.7419 105.7242 112.2563 109.5903 109.5856 119.3692 122.6619 117.9432 126.8869 117.7041 115.4078 119.4687 123.8663 116.665 110.8353 111.7981 111.9168 107.0823 107.4937 107.4704 111.9006 110.8614 111.8154 107.479 107.4381 107.1009 112.7008 109.7627 112.462 106.9344 107.739 106.9314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 15 15 15 9 9 15 15 9 9 13 13 16 16 16 17 17 17 14 14 17 17 14 14 16 16 16 16 33 33 13 13 33 33 17 17 13 13 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 5 5 5 19 19 19 32 32 32 5 5 5 18 18 18 32 32 32 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 16 16 16 16 13 13 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 8 21 22 8 21 22 6 7 6 7 1 20 1 20 18 19 32 18 19 32 2 6 2 6 3 7 3 7 4 7 4 7 2 5 2 5 4 6 3 5 4 21 22 4 21 22 4 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 89.7801 -146.2266 -31.8617 -88.9084 35.0849 149.4499 -164.5445 16.3787 14.1249 -164.9519 167.6079 -14.1878 -11.0051 167.1993 61.8341 -61.962 179.9367 -118.5765 117.6274 -0.4739 0.0688 -179.5144 -179.5024 0.9144 0.3188 -179.7792 179.8912 -0.2068 -178.9645 0.0899 -1.985 177.0694 179.5068 -0.8697 2.3725 -178.004 179.7735 0.7118 179.2473 -0.65 175.4249 52.304 -62.7509 -65.8555 171.0236 55.9687 56.3134 -66.8075 178.1376 -61.5912 59.8676 178.5854 179.0244 -59.5168 59.201 58.8854 -179.6558 -60.938 -171.1172 -51.1105 68.6795 -54.4672 65.5394 -174.6705 65.5805 -174.4129 -54.6229 171.4059 51.6285 -70.0407 54.251 -65.5265 172.8044 -65.8652 174.3574 52.6882 176.2086 -64.4045 56.2213 -61.4785 57.9084 178.5342 60.5336 179.9205 -59.4537 -56.2292 -176.2047 64.3559 -178.5372 61.4872 -57.9521 59.448 -60.5275 -179.9669 -119.5754 -0.5109 118.3968 62.2834 -178.652 -59.7444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11972 LenP2D= 38084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.16D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00251 0.00289 0.00316 0.00384 0.00402 0.00406 0.00688 0.00859 0.00969 0.01058 0.01114 0.01280 0.01311 0.01426 0.01530 0.01799 0.02043 0.02339 0.03563 0.04163 0.04402 0.04586 0.04659 0.04806 0.05106 0.05281 0.05350 0.05393 0.05496 0.05504 0.05533 0.05593 0.05619 0.05755 0.05786 0.05836 0.06134 0.07124 0.07264 0.07709 0.09795 0.13037 0.13741 0.14760 0.15281 0.15488 0.15909 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16016 0.16024 0.16044 0.16120 0.16133 0.17292 0.18299 0.19112 0.20631 0.22735 0.23636 0.24351 0.24953 0.25027 0.25050 0.25266 0.25508 0.25713 0.28327 0.28744 0.29030 0.29708 0.29749 0.30176 0.30457 0.30956 0.31462 0.31850 0.32652 0.32924 0.33083 0.33134 0.33574 0.33595 0.33636 0.33664 0.33934 0.34029 0.34072 0.34074 0.34098 0.34121 0.34128 0.34139 0.34179 0.34274 0.34357 0.34579 0.35070 0.36068 0.37747 0.39429 0.40769 0.42271 0.42925 0.43824 0.48528 0.58464 0.77434 0.91560 0.93961 1.00535 RFO step: Lambda=-7.33112197D-07. 1 2 3 0.00192384 0.00000168 0.00000000 0.00000102 0.00000012 0.00000012 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 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 A75 A76 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 2.40788 2.37655 2.37578 2.83483 2.70305 2.67873 2.84905 2.65618 2.74352 2.60743 2.68186 1.96647 2.50055 2.65614 2.96289 2.93768 2.93004 2.93051 2.08303 2.08224 2.09235 2.08941 2.08835 2.08998 2.08367 2.09048 2.08899 2.09229 2.09055 2.91799 2.91817 2.08519 2.87075 2.08825 2.08228 2.08765 2.08757 2.08821 2.08217 2.07975 2.07785 2.08846 2.02411 2.12971 2.12614 2.08100 2.05458 2.14758 2.13289 2.05748 2.09176 2.09460 1.83867 1.94964 1.96066 1.90622 1.90606 1.90097 2.02427 1.88891 1.84934 1.91019 1.89238 1.89462 1.94839 1.93964 1.92456 1.88720 1.87937 1.88228 1.91355 1.94452 1.94590 1.89685 1.87468 1.88632 1.91499 1.95072 1.95211 1.87311 1.87046 1.89905 2.06658 2.06619 2.15025 1.94210 1.94055 1.79779 1.97660 1.89822 1.89908 2.12586 2.08684 2.06932 2.18540 2.10278 1.99500 2.10383 2.13339 2.04596 1.90150 1.94530 1.93479 1.89410 1.88298 1.90369 1.93522 1.90195 1.94360 1.88306 1.90404 1.89453 1.96944 1.86679 1.93816 1.90240 1.88478 1.90120 1.59622 -2.53334 -0.50404 -1.63026 0.52336 2.55266 -2.99899 0.16196 0.22730 -2.89492 2.98225 -0.21144 -0.24917 2.84032 1.11508 -1.10578 -3.13709 -2.03486 2.02747 -0.00384 0.00108 -3.13745 -3.13170 0.01295 0.00557 -3.13806 3.13848 -0.00515 -3.12282 -0.00158 -0.03052 3.09071 3.13463 -0.00986 0.04328 -3.10122 3.13164 0.01040 3.13256 -0.00695 -3.04301 1.09769 -0.96613 -0.97536 -3.11785 1.10151 1.16685 -0.97563 -3.03946 -1.01881 1.08970 -3.10716 -3.11534 -1.00683 1.07951 1.09065 -3.08403 -0.99770 -3.04035 -0.93990 1.16916 -1.01344 1.08701 -3.08712 1.06692 -3.11581 -1.00675 -3.12011 1.08739 -1.04686 1.12977 -0.94591 -3.08016 -0.95070 -3.02637 1.12255 3.01936 -1.17421 0.94985 -1.06273 1.02688 -3.13224 1.05086 3.14048 -1.01864 -0.96024 -3.03039 1.16340 3.12103 1.05088 -1.03852 1.00791 -1.06223 3.13155 -2.09739 -0.00557 2.06677 1.09511 -3.09626 -1.02392 -0.00007 0.00002 -0.00003 -0.00009 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00005 -0.00003 -0.00007 -0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00014 -0.00008 0.00022 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00006 0.00001 0.00002 -0.00001 0.00002 -0.00009 0.00001 0.00003 0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00015 -0.00016 0.00000 -0.00008 0.00008 -0.00001 0.00000 0.00003 -0.00002 0.00012 0.00002 -0.00015 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00033 0.00032 -0.00022 -0.00005 -0.00043 0.00056 0.00035 0.00028 0.00055 0.00034 0.00027 0.00034 0.00013 0.00005 -0.00031 -0.00023 -0.00037 -0.00009 -0.00001 -0.00015 0.00004 0.00011 -0.00002 -0.00017 0.00001 -0.00023 -0.00008 0.00009 -0.00014 -0.00014 0.00004 -0.00020 0.00030 0.00048 0.00053 -0.00006 0.00012 0.00017 -0.00002 0.00016 0.00021 -0.00017 -0.00017 -0.00016 -0.00004 -0.00003 -0.00002 -0.00006 -0.00006 -0.00005 0.00025 0.00027 0.00028 0.00011 0.00013 0.00014 0.00016 0.00018 0.00019 -0.00127 -0.00111 -0.00129 -0.00141 -0.00125 -0.00143 -0.00009 -0.00001 -0.00004 -0.00009 -0.00014 0.00007 -0.00001 -0.00001 0.00007 -0.00001 0.00010 -0.00007 -0.00004 -0.00006 -0.00007 -0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00006 0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00000 -0.00016 0.00002 0.00016 0.00006 -0.00004 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00012 -0.00032 -0.00001 0.00006 0.00010 0.00006 -0.00021 0.00004 0.00003 0.00022 -0.00007 -0.00002 0.00003 -0.00003 -0.00001 0.00007 0.00006 -0.00011 0.00005 -0.00003 0.00008 -0.00002 0.00002 -0.00010 0.00007 0.00004 0.00003 -0.00001 -0.00011 -0.00003 0.00016 -0.00017 0.00001 -0.00008 0.00010 -0.00007 0.00003 0.00002 -0.00001 0.00010 0.00008 -0.00019 0.00011 -0.00009 -0.00002 -0.00003 0.00002 0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00000 -0.00002 0.00003 0.00003 0.00001 -0.00003 -0.00004 -0.00001 0.00005 0.00000 0.00002 -0.00003 -0.00004 0.00000 -0.00111 -0.00093 -0.00091 -0.00072 -0.00054 -0.00053 0.00084 0.00076 0.00046 0.00038 0.00091 0.00070 0.00131 0.00110 -0.00256 -0.00261 -0.00261 -0.00205 -0.00211 -0.00210 -0.00062 0.00004 -0.00115 -0.00050 -0.00231 0.00090 -0.00178 0.00142 0.00060 0.00068 0.00062 0.00070 0.00006 -0.00056 0.00004 -0.00058 0.00041 0.00033 0.00196 -0.00131 -0.00066 -0.00074 -0.00081 -0.00067 -0.00076 -0.00082 -0.00084 -0.00093 -0.00099 0.00204 0.00213 0.00196 0.00231 0.00240 0.00223 0.00215 0.00224 0.00207 0.00030 0.00029 0.00020 0.00031 0.00029 0.00021 0.00049 0.00048 0.00039 -0.00013 -0.00020 -0.00021 -0.00034 -0.00040 -0.00042 -0.00051 -0.00057 -0.00059 0.00008 0.00005 0.00004 0.00017 0.00014 0.00012 0.00020 0.00017 0.00015 0.00012 0.00012 0.00011 0.00013 0.00013 0.00012 0.00008 0.00008 0.00007 -0.00024 -0.00025 -0.00024 -0.00004 -0.00005 -0.00004 2.40779 2.37654 2.37574 2.83474 2.70291 2.67880 2.84904 2.65616 2.74358 2.60743 2.68196 1.96641 2.50051 2.65608 2.96282 2.93767 2.93006 2.93052 2.08307 2.08221 2.09233 2.08941 2.08835 2.08992 2.08370 2.09050 2.08895 2.09229 2.09054 2.91798 2.91820 2.08518 2.87073 2.08824 2.08227 2.08763 2.08757 2.08821 2.08214 2.07972 2.07784 2.08846 2.02395 2.12973 2.12630 2.08105 2.05454 2.14756 2.13289 2.05753 2.09173 2.09461 1.83879 1.94932 1.96065 1.90629 1.90616 1.90102 2.02406 1.88896 1.84937 1.91041 1.89231 1.89460 1.94842 1.93961 1.92454 1.88727 1.87942 1.88217 1.91360 1.94449 1.94598 1.89682 1.87469 1.88623 1.91506 1.95076 1.95214 1.87310 1.87034 1.89902 2.06674 2.06602 2.15025 1.94201 1.94065 1.79771 1.97663 1.89825 1.89907 2.12596 2.08692 2.06913 2.18552 2.10268 1.99498 2.10379 2.13341 2.04598 1.90155 1.94527 1.93483 1.89406 1.88297 1.90367 1.93525 1.90198 1.94361 1.88304 1.90401 1.89453 1.96949 1.86679 1.93818 1.90237 1.88474 1.90120 1.59511 -2.53426 -0.50495 -1.63098 0.52282 2.55213 -2.99815 0.16272 0.22776 -2.89454 2.98316 -0.21074 -0.24787 2.84142 1.11252 -1.10840 -3.13970 -2.03691 2.02536 -0.00595 0.00046 -3.13741 -3.13285 0.01246 0.00326 -3.13716 3.13669 -0.00373 -3.12222 -0.00091 -0.02990 3.09141 3.13470 -0.01042 0.04332 -3.10180 3.13205 0.01073 3.13452 -0.00827 -3.04367 1.09695 -0.96694 -0.97604 -3.11861 1.10069 1.16600 -0.97656 -3.04045 -1.01678 1.09182 -3.10520 -3.11302 -1.00443 1.08174 1.09279 -3.08180 -0.99563 -3.04005 -0.93961 1.16936 -1.01314 1.08730 -3.08691 1.06742 -3.11533 -1.00636 -3.12024 1.08720 -1.04707 1.12943 -0.94631 -3.08058 -0.95120 -3.02695 1.12197 3.01944 -1.17416 0.94989 -1.06256 1.02702 -3.13211 1.05106 3.14065 -1.01849 -0.96012 -3.03027 1.16350 3.12116 1.05101 -1.03840 1.00800 -1.06215 3.13162 -2.09762 -0.00582 2.06653 1.09507 -3.09631 -1.02395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000039 0.008327 0.001924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.224825e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 18 18 18 19 19 19 20 20 20 15 16 17 9 13 15 14 16 17 13 16 33 13 17 9 10 11 12 21 22 23 24 25 26 27 28 29 30 31 18 19 32 20 34 35 36 37 38 39 40 41 42 1.2742 1.2576 1.2572 1.5001 1.4304 1.4175 1.5077 1.4056 1.4518 1.3798 1.4192 1.0406 1.3232 1.4056 1.5679 1.5546 1.5505 1.5508 1.1023 1.1019 1.1072 1.1057 1.1051 1.106 1.1026 1.1062 1.1054 1.1072 1.1063 1.5441 1.5442 1.1034 1.5191 1.1051 1.1019 1.1047 1.1047 1.105 1.1018 1.1006 1.0996 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A75 A76 9 9 13 14 14 16 13 13 16 13 9 9 9 10 10 11 4 4 4 8 8 21 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 4 4 6 5 5 5 18 18 19 1 1 4 2 2 5 3 3 5 14 14 14 34 34 35 14 14 14 37 37 38 15 15 15 40 40 41 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 15 15 16 17 17 16 33 33 17 10 11 12 11 12 12 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 7 7 18 19 32 19 32 32 4 20 20 5 6 6 5 7 7 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 115.9729 122.0232 121.8187 119.2323 117.7188 123.0471 122.2056 117.8851 119.8493 120.0115 105.348 111.7063 112.3377 109.2186 109.2092 108.9174 115.982 108.2267 105.9592 109.4457 108.4257 108.5537 111.6345 111.1331 110.2689 108.1284 107.6798 107.8468 109.6385 111.4126 111.4919 108.6814 107.411 108.0784 109.7207 111.768 111.8477 107.3212 107.1694 108.8078 118.4062 118.3837 123.2002 111.2739 111.1856 103.0055 113.2508 108.7601 108.809 121.8028 119.5669 118.5635 125.2145 120.4803 114.305 120.5403 122.2345 117.225 108.9479 111.4574 110.8555 108.5239 107.8867 109.0731 110.8797 108.9739 111.3601 107.8916 109.0936 108.5489 112.8407 106.9592 111.0483 108.9995 107.99 108.9309 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 15 15 15 9 9 15 15 9 9 13 13 16 16 16 17 17 17 14 14 17 17 14 14 16 16 16 16 33 33 13 13 33 33 17 17 13 13 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 5 5 5 19 19 19 32 32 32 5 5 5 18 18 18 32 32 32 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 9 9 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 16 16 16 16 13 13 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 8 21 22 8 21 22 6 7 6 7 1 20 1 20 18 19 32 18 19 32 2 6 2 6 3 7 3 7 4 7 4 7 2 5 2 5 4 6 3 5 4 21 22 4 21 22 4 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 91.4569 -145.1494 -28.8794 -93.4071 29.9866 146.2566 -171.8296 9.2799 13.0235 -165.867 170.8701 -12.1148 -14.2767 162.7384 63.8895 -63.3566 -179.7421 -116.5886 116.1652 -0.2202 0.0618 -179.7628 -179.4333 0.7421 0.3194 -179.7975 179.8216 -0.2953 -178.9241 -0.0907 -1.7486 177.0849 179.6013 -0.565 2.4796 -177.6866 179.4298 0.5962 179.4825 -0.3984 -174.3516 62.8932 -55.3553 -55.8843 -178.6394 63.1121 66.8555 -55.8997 -174.1481 -58.3736 62.4349 -178.0269 -178.4956 -57.687 61.8512 62.4894 -176.7021 -57.1639 -174.1995 -53.8524 66.9877 -58.066 62.2811 -176.8788 61.1303 -178.5226 -57.6826 -178.7693 62.303 -59.9809 64.7312 -54.1964 -176.4803 -54.4709 -173.3985 64.3176 172.9964 -67.2773 54.4226 -60.8901 58.8362 -179.4639 60.21 179.9362 -58.3639 -55.018 -173.6285 66.6578 178.8216 60.2111 -59.5027 57.7491 -60.8614 179.4249 -120.1713 -0.3191 118.4174 62.7452 -177.4026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.16409999999985 AuxInfo=1/0/N:18,19,20,10,11,12,9,14,15,13,16,17,8,6,7,4,5,1,2,3/E:(1,2)(4,5,6)/CRV:9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:42O1O1O1NNNN2CCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s8;s4s6s7;s5;s1s4;s2s5s6;s3s5s7;s14;s14;s15;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321983 0.000000 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3.356061 2.440318 2.167452 2.168174 8.393176 7.494326 5.948305 8.655511 7.330375 8.532949 6.991397 5.445795 5.946131 8.847399 9.126772 8.135150 0.000000 1.753348 2.581756 5.077857 2.569545 3.330850 1.040612 3.289330 4.863163 4.049474 6.291479 4.742713 5.169604 2.080814 4.635803 2.444069 2.137060 3.820676 5.116783 5.094768 3.916221 4.634924 4.413223 6.700332 6.486609 7.040115 5.697820 4.911440 3.955336 5.990424 5.731209 4.432618 5.385736 0.000000 7.925156 4.016281 4.472837 7.475462 3.461699 5.458019 5.693649 8.649543 8.286666 9.617466 7.534937 9.589710 6.073604 2.171085 8.268821 4.132355 4.436156 1.105053 2.824092 9.765676 9.274302 7.889562 10.468271 9.203946 10.112711 8.118778 6.928066 6.963134 9.983794 10.508328 9.198572 2.489320 6.184647 0.000000 6.485229 2.486492 4.671437 6.434963 2.851947 4.209591 5.114632 7.867166 7.468314 9.045825 6.849957 8.596636 5.110806 2.200758 7.006280 2.905905 4.142501 1.101892 2.845365 8.524953 8.416296 7.283529 9.843019 8.819972 9.571049 7.500818 6.466363 6.085670 9.043270 9.494293 8.044661 3.096107 4.748468 1.791370 0.000000 6.860715 3.599406 3.716974 6.224455 2.743057 4.445909 4.556158 7.108962 6.950477 8.110391 5.892221 7.992437 4.906068 2.195312 7.088680 3.381060 3.501363 1.104735 3.534893 8.566847 7.995456 6.651141 9.017325 7.782743 8.522087 6.406568 5.361231 5.294566 8.304215 8.963831 7.624944 2.506098 5.207028 1.786471 1.797268 0.000000 6.674797 3.591664 3.712115 6.216531 2.746285 4.452254 4.549968 8.063793 7.062031 8.923599 7.564074 9.146216 4.909949 2.195678 6.903864 3.379754 3.496601 3.534967 1.104697 8.210055 7.755173 6.504627 9.451378 8.435966 9.759793 8.504870 6.905313 7.183650 9.893680 9.761837 8.833930 2.503372 5.180488 3.823542 3.862101 4.371879 0.000000 7.822391 4.001518 4.477217 7.468802 3.461581 5.455396 5.691638 9.136734 8.342594 10.041033 8.380719 10.185865 6.073021 2.171497 8.169770 4.125097 4.436455 2.819089 1.105034 9.576079 9.150941 7.817730 10.696676 9.545627 10.763262 9.200055 7.704444 7.909500 10.814031 10.923458 9.820735 2.494877 6.163735 2.613471 3.185178 3.822912 1.786480 0.000000 6.348921 2.465532 4.663917 6.415157 2.843962 4.198206 5.099425 8.398075 7.518036 9.490145 7.777820 9.258978 5.098710 2.199581 6.876277 2.890543 4.131087 2.848981 1.101837 8.291200 8.263169 7.189427 10.075956 9.168717 10.256525 8.671902 7.296740 7.160535 9.959695 9.949059 8.753551 3.095735 4.714479 3.200264 2.672421 3.861556 1.797420 1.791589 0.000000 3.165108 7.130390 7.497093 2.882377 7.004268 4.946963 5.184752 3.315506 2.891361 4.246030 4.531082 2.659291 4.291235 8.509937 2.194757 6.363953 6.534905 9.141756 9.169095 1.100556 2.370841 3.929228 3.958633 5.034821 4.902085 5.177984 5.248817 4.468362 3.652358 2.195203 2.411137 8.870126 4.581425 10.229707 9.022686 8.894171 8.950710 10.255249 9.040754 0.000000 2.469259 6.719226 8.012078 3.407450 7.085019 4.825795 5.708499 4.815592 4.029859 5.879717 5.819293 4.288519 4.589566 8.539146 2.119257 6.192670 6.917955 9.198437 8.934875 1.099553 3.571229 4.932657 5.613857 6.538462 6.616460 6.589810 6.437584 5.510931 5.268226 3.965541 3.732233 9.066400 4.182318 10.278438 8.916208 9.142817 8.698687 10.039254 8.623600 1.791137 0.000000 3.139444 6.883330 7.137511 2.829529 6.681400 4.752719 4.908025 4.090887 2.977741 4.848226 5.305845 4.039890 4.089984 8.152756 2.176038 6.099340 6.204310 9.036931 8.567133 1.105167 2.227057 3.687482 4.441650 5.339837 5.753266 6.162435 5.721157 5.293256 5.122132 3.621389 3.898974 8.490466 4.458775 10.081801 8.959450 8.972021 8.162493 9.658192 8.456959 1.784356 1.794127 0.000000 0.5831628 0.2056746 0.1705290 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11954 LenP2D= 37938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.16D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -951.447115020643 -950.985994978328 0.461120042315 -951.859023111841 -0.873028133513 -952.027844312165 -0.168821200325 -952.066556739260 -0.038712427095 -952.093376724850 -0.026819985590 -952.095685196777 -0.002308471927 -952.095785335425 -0.000100138648 -952.095796792976 -0.000011457550 -952.095956432260 -0.000159639284 -952.095954279339 0.000002152921 -952.095957269411 -0.000002990073 -952.095957230111 0.000000039300 -952.095957295891 -0.000000065780 -952.095957299179 -0.000000003288 -952.095957299444 -0.000000000265 -952.095957299459 -0.000000000015 -952.095957299509 -0.000000000050 -952.095957300 18 9.481579350954e+02 -5.603732365507e+03 2.011967932078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02240592e+00 -1.75082026e-01 9.26946256e-03 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 8 8 8 7 7 7 7 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 1 1 1 1 1 -0.035707612 -0.057702005 0.024623631 -0.043025131 -0.045996874 0.027130827 -0.021910802 0.066353839 -0.022302686 0.001953252 0.008511502 -0.002261765 0.003637454 -0.002440001 -0.000064994 0.003332496 0.009726271 -0.004858057 0.009864430 -0.006866592 0.000889955 0.001638509 -0.000658241 -0.005511047 -0.003073109 0.007467374 -0.011395328 -0.000825630 0.003655680 0.001210293 -0.005454806 0.005476363 -0.000616767 0.002004795 0.001128764 0.004296449 -0.016676919 -0.004225014 0.002339302 0.005846883 0.007845549 -0.004188327 0.016939621 0.052102390 -0.016552563 0.046714054 0.039834272 -0.025201056 0.020732596 -0.065586499 0.022797501 -0.001268279 -0.002614190 0.009566473 -0.004061536 -0.008188042 -0.004488597 0.021054860 -0.007550470 -0.003933143 -0.001404631 -0.001853424 0.004553644 0.000461655 -0.010128754 0.008009206 0.005823978 -0.004689103 -0.005064489 -0.003724325 0.003385655 -0.004269067 0.001790404 0.001619681 0.005680124 0.005261956 0.002214510 0.005588913 -0.001025485 0.001587821 -0.002695615 -0.003847680 -0.005522615 0.002778482 0.002141114 0.003919106 0.003785313 0.005614258 0.001887266 0.000679659 -0.004155514 -0.005251215 0.001656979 0.005459992 -0.014021340 0.004459168 0.000398686 0.013797505 -0.006479758 -0.005663915 0.002929848 -0.001535677 0.000194538 -0.001742524 -0.001290403 0.003768679 0.004940449 0.001646258 0.002173892 0.002029673 -0.005529040 -0.005154557 0.003970164 0.001083863 0.000972130 -0.000395754 0.002055313 -0.004724284 -0.003578510 -0.005436026 -0.005027473 0.001902962 0.001317724 -0.001048547 0.002724526 -0.002474675 0.066353839 0.015793732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.116566160427 -952.116593207930 -0.000027047502 -952.116593149558 0.000000058372 -952.116593294084 -0.000000144526 -952.116593359172 -0.000000065088 -952.116593363383 -0.000000004211 -952.116593363611 -0.000000000228 -952.116593363679 -0.000000000068 -952.116593363696 -0.000000000017 -952.116593364 9 9.476170236087e+02 -5.585344000952e+03 2.002962315360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -18.783933 -18.754758 -18.746733 -14.088080 -14.062714 -14.059787 -14.012418 -10.053496 -10.052732 -10.050496 -10.037957 -9.951940 -9.942666 -9.935698 -9.929190 -9.900892 -9.896899 -9.887522 -9.881665 -9.881225 -1.007464 -0.992403 -0.966479 -0.938690 -0.886719 -0.856700 -0.836934 -0.759162 -0.722744 -0.704750 -0.663155 -0.641161 -0.631934 -0.625626 -0.617332 -0.614934 -0.567816 -0.555549 -0.541743 -0.505821 -0.495544 -0.471811 -0.466121 -0.455879 -0.436577 -0.426303 -0.418162 -0.411771 -0.399660 -0.395671 -0.391456 -0.387315 -0.380588 -0.379461 -0.371121 -0.367939 -0.362651 -0.358092 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13250 0.85922 0.96809 0.88107 1.18956 1.15953 1.03590 0.35689 0.33516 0.37313 1.13251 0.85916 0.97273 0.86105 1.20002 1.13129 1.05111 0.35215 0.31678 0.36951 1.13253 0.85916 0.97661 0.85060 1.28245 1.04850 1.04572 0.40897 0.24928 0.37262 1.15923 0.83099 0.82284 0.73353 0.95056 0.97430 1.14469 0.11925 0.06866 0.41333 1.15929 0.83094 0.82896 0.72390 0.97992 0.96944 1.11091 0.16831 0.09414 0.40155 1.15915 0.83103 0.82991 0.74455 0.97339 1.04098 1.11722 0.10659 0.22545 0.40556 1.15961 0.83039 0.87396 0.73649 1.00577 1.01326 0.95816 0.08945 0.08257 0.31398 1.17443 0.81406 0.73078 0.45524 0.85613 0.84938 0.84344 -0.01876 -0.02602 0.00042 1.17435 0.81408 0.73116 0.69294 0.87965 0.83405 0.91309 0.11231 0.09571 0.15238 1.17427 0.81427 0.72426 0.70734 0.90569 0.88339 0.91235 0.21260 0.16678 0.20865 1.17425 0.81425 0.72320 0.71693 0.89979 0.91247 0.89589 0.16398 0.22356 0.19317 1.17426 0.81427 0.72367 0.71206 0.89192 0.90469 0.90631 0.18587 0.20716 0.20552 1.17437 0.81436 0.78202 0.18848 0.84290 0.89098 0.80913 0.01703 0.06934 0.16934 1.17440 0.81413 0.73715 0.54979 0.71946 0.95437 0.90107 0.00688 0.10459 0.03314 1.17462 0.81411 0.79867 0.24843 0.89483 0.81655 0.74105 0.02738 0.08059 0.14444 1.17444 0.81434 0.78997 0.14067 0.84634 0.85964 0.79883 0.06103 0.11903 0.13994 1.17449 0.81428 0.79053 0.22131 0.85605 0.85406 0.78415 0.17794 0.09183 0.17372 1.17423 0.81435 0.72474 0.69710 0.91420 0.94343 0.85669 0.20746 0.23727 0.12604 1.17423 0.81435 0.72464 0.69751 0.89518 0.92234 0.89708 0.18064 0.20073 0.18895 1.17416 0.81426 0.72496 0.73481 0.87049 0.95522 0.92312 0.14841 0.26116 0.19317 0.51713 0.26367 0.50471 0.20936 0.51119 0.28339 0.50976 0.25914 0.50978 0.27039 0.51082 0.27667 0.50842 0.23475 0.51213 0.27914 0.50987 0.26478 0.51246 0.28938 0.51202 0.26738 0.51030 0.23607 0.45215 0.13272 0.50944 0.27442 0.50729 0.23295 0.51011 0.26916 0.51011 0.26861 0.50944 0.27466 0.50718 0.23172 0.50688 0.21721 0.50447 0.22058 0.50376 0.24963 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 O O O N N N N 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 H H H H H -0.291043 -0.246329 -0.226439 -0.217373 -0.267355 -0.433833 -0.063668 0.320906 -0.399707 -0.709586 -0.717499 -0.725740 0.242046 0.005008 0.259325 0.255768 0.061650 -0.695505 -0.695643 -0.799755 0.219198 0.285927 0.205412 0.231100 0.219824 0.212507 0.256826 0.208729 0.225349 0.198162 0.220598 0.253631 0.415133 0.216139 0.259766 0.220728 0.221288 0.215894 0.261102 0.275903 0.274951 0.246606 0.00000 2.12299930e+00 -1.04003804e-01 -1.48752023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3961 -0.2644 -0.3781 5.4158 -103.0731 -140.0516 -120.3397 -3.7793 -3.0158 9.9028 18.0817 -18.8968 0.8151 -3.7793 -3.0158 9.9028 9.0490 7.3844 -0.0352 34.9362 11.3936 -14.4037 5.3294 -4.4299 2.9898 -3.5010 -5957.2046 -2023.1719 -641.1370 -160.4611 -17.5783 15.0095 7.5383 3.5326 -37.6352 -1391.4486 -1148.2346 -419.8808 56.5108 -15.1376 -0.4370 0 -952.1165934 5.698E-9 5.088E-5 13.4433173,-14.0493185,0.6060012,-2.8098385,-2.2421953,7.3624733 C01 [X(C13H22N4O3)] 2.1229993 -0.1040038 -0.148752 @ 0.000051690 0.000015730 -0.000083777 0.000018561 -0.000006990 0.000072183 -0.000022000 -0.000074720 -0.000142773 -0.000001660 0.000048812 -0.000023000 -0.000024066 -0.000018208 -0.000083266 -0.000020582 0.000003604 -0.000002855 0.000027146 -0.000053955 -0.000106274 0.000038799 0.000030086 -0.000017282 -0.000052293 -0.000006572 0.000032331 0.000031512 -0.000024702 -0.000029365 0.000000611 -0.000025395 -0.000002491 -0.000012089 0.000012282 -0.000005664 0.000026055 0.000013250 0.000021771 -0.000011873 -0.000013049 -0.000050295 -0.000032181 -0.000085963 0.000083984 -0.000046107 0.000023549 -0.000066254 0.000092737 0.000149975 0.000411272 0.000045883 0.000008839 -0.000003197 -0.000035589 -0.000007199 0.000010810 -0.000002196 0.000047993 0.000010065 0.000014876 -0.000019746 -0.000042859 0.000005383 -0.000011369 0.000015308 -0.000016846 -0.000005594 -0.000009315 -0.000006729 0.000016085 0.000031489 -0.000003157 -0.000004048 0.000000243 -0.000023655 -0.000017251 -0.000032371 -0.000021260 0.000009464 -0.000006571 -0.000021505 -0.000007105 0.000005585 -0.000006950 -0.000031095 -0.000009342 0.000005531 -0.000017532 -0.000010930 0.000011141 0.000004775 0.000018721 0.000014855 0.000004677 0.000023872 0.000002752 0.000012300 0.000027932 0.000003463 -0.000011097 0.000016137 0.000002004 -0.000013082 0.000002380 -0.000004779 -0.000006067 0.000002148 -0.000007458 0.000000247 0.000003843 -0.000001930 0.000011643 -0.000000371 -0.000004270 0.000034904 -0.000014768 -0.000007523 -0.000001719 -0.000031754 -0.000004718 0.000010562 -0.000004475 -0.000001582 0.000003679 -0.000010823 260.16409999999985 AuxInfo=1/0/N:18,19,20,10,11,12,9,14,15,13,16,17,8,6,7,4,5,1,2,3/E:(1,2)(4,5,6)/CRV:9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:42O1O1O1NNNN2CCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s8;s4s6s7;s5;s1s4;s2s5s6;s3s5s7;s14;s14;s15;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000185979 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H22N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.16409999999985 0 1 AuxInfo=1/0/N:18,19,20,10,11,12,9,14,15,13,16,17,8,6,7,4,5,1,2,3/E:(1,2)(4,5,6)/CRV:9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:42O1O1O1NNNN2CCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s8;s4s6s7;s5;s1s4;s2s5s6;s3s5s7;s14;s14;s15;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26413.inp" -scrdir="/scratch/" chk=000185979-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 000185979 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 16 16 16 14 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 (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| 0.000373 0.000073 0.043364 0.015993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.175393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.6480554036 244 568 244 76 76 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 42 42 42 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 0 260.16409999999985 AuxInfo=1/0/N:18,19,20,10,11,12,9,14,15,13,16,17,8,6,7,4,5,1,2,3/E:(1,2)(4,5,6)/CRV:9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:42O1O1O1NNNN2CCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s8;s4s6s7;s5;s1s4;s2s5s6;s3s5s7;s14;s14;s15;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.284593 0.000000 6.320698 4.717331 0.000000 2.353013 4.738750 4.698255 0.000000 4.929595 2.365570 2.354417 4.165505 0.000000 2.566492 2.325147 4.039615 2.414055 2.373148 0.000000 4.172011 4.118123 2.332660 2.365691 2.439361 2.377871 0.000000 4.564488 6.766955 5.405387 2.601821 5.719210 4.574845 3.534244 0.000000 3.718897 6.045942 4.861385 1.500125 5.026724 3.749703 2.730190 1.567895 0.000000 5.970653 8.090112 5.927335 3.878230 6.750232 5.911511 4.419271 1.554552 2.482977 0.000000 4.941207 6.177470 4.683450 3.089729 5.004232 4.282768 3.196790 1.550513 2.580817 2.531318 0.000000 4.470693 7.336596 6.775882 3.205720 6.726617 5.177039 4.758601 1.550757 2.590624 2.531369 2.523493 0.000000 2.860502 3.586958 3.518149 1.430392 2.735467 1.379795 1.323235 3.412870 2.485128 4.628929 3.289366 4.276121 0.000000 6.315529 2.881489 2.803250 5.672430 1.507651 3.773331 3.807586 7.104792 6.480860 8.051982 6.248880 8.148076 4.242157 0.000000 1.274197 4.982135 5.962959 1.417521 5.040750 2.847402 3.661107 3.502560 2.552431 4.810367 4.161314 3.513924 2.488661 6.522769 0.000000 3.857725 1.257616 3.643550 3.738918 1.405590 1.419180 2.862249 5.682050 4.932797 6.933034 5.114978 6.412020 2.450544 2.513655 4.259425 0.000000 5.101801 3.684861 1.257211 3.667689 1.451805 2.782524 1.405572 4.799351 4.129688 5.606803 4.153127 6.029087 2.363711 2.533165 4.842043 2.511786 0.000000 6.848198 3.090352 3.868397 6.415049 2.519262 4.387729 4.749115 7.646505 7.274312 8.686016 6.571341 8.540973 5.028844 1.544131 7.186315 3.099636 3.592027 0.000000 6.732824 3.078802 3.866061 6.405846 2.518018 4.385991 4.742657 8.182915 7.333666 9.141686 7.510743 9.194485 5.026620 1.544232 7.073871 3.093223 3.587485 2.579067 0.000000 2.416947 6.463844 7.160247 2.525147 6.479183 4.351691 4.843457 3.806422 2.952817 4.831648 4.890536 3.476032 3.840998 7.969509 1.519136 5.756080 6.131727 8.687413 8.476319 0.000000 3.932472 6.809788 5.772135 2.121279 5.930713 4.495629 3.665322 2.196376 1.102290 2.722674 3.527197 2.799630 3.326711 7.393731 2.665134 5.751025 5.060894 8.260680 8.120449 2.479022 0.000000 4.415610 6.047165 4.069082 2.091284 4.650232 3.881179 2.221951 2.182781 1.101875 2.641252 2.829164 3.522991 2.508533 6.015405 3.348267 4.844748 3.535141 6.946410 6.861077 3.866848 1.789446 0.000000 6.135228 8.680602 6.656527 4.168104 7.433215 6.416924 5.029398 2.216249 2.714236 1.107221 3.511713 2.815514 5.127958 8.784372 4.897030 7.536205 6.298343 9.519158 9.761496 4.590461 2.486420 2.959828 0.000000 6.401324 8.027930 5.252576 4.129421 6.416225 5.947794 4.089564 2.208739 2.741308 1.105669 2.768054 3.506000 4.605827 7.618246 5.264464 6.812256 5.136266 8.341093 8.705734 5.451358 3.116123 2.428813 1.791722 0.000000 6.728009 8.785725 6.604253 4.755387 7.463698 6.678499 5.248341 2.197313 3.468066 1.105109 2.788875 2.750215 5.462928 8.710955 5.625143 7.659622 6.346489 9.202775 9.899052 5.624411 3.731878 3.681515 1.786173 1.786817 0.000000 5.847523 7.048905 5.467917 4.136566 5.899988 5.280425 4.238954 2.186300 3.533657 2.747044 1.105971 2.764419 4.370495 7.041698 5.094437 6.044058 5.069222 7.204292 8.385557 5.697593 4.359029 3.799506 3.780099 3.072068 2.544617 0.000000 5.381277 6.003898 3.737209 3.334050 4.457760 4.241769 2.642644 2.206401 2.797762 2.807471 1.102631 3.499674 3.170974 5.600571 4.616924 4.857913 3.414725 6.031262 6.893538 5.460936 3.819418 2.602259 3.821390 2.589627 3.184983 1.794486 0.000000 4.289353 5.354118 4.708122 2.849591 4.512255 3.583654 3.108097 2.210129 2.904979 3.510038 1.106237 2.764345 2.884632 5.770794 3.753939 4.405991 3.964975 5.949366 7.018049 4.709372 3.885888 3.300963 4.386407 3.808386 3.793416 1.783006 1.787902 0.000000 5.399832 8.009121 7.310246 4.191280 7.360970 5.966122 5.480926 2.187183 3.542934 2.804311 2.710721 1.105443 5.109185 8.712360 4.542909 7.108720 6.653432 8.964424 9.866608 4.530800 3.819225 4.349888 3.222630 3.798214 2.567707 2.487874 3.746454 3.020785 0.000000 4.752911 8.057584 7.499722 3.628484 7.491417 5.823543 5.409879 2.214546 2.883375 2.749750 3.503794 1.107193 4.891280 8.951977 3.702576 7.137229 6.756683 9.451371 9.902504 3.193198 2.647452 3.845569 2.578293 3.795404 3.029825 3.754273 4.377805 3.818889 1.782326 0.000000 3.666083 6.665826 6.820984 2.922947 6.389041 4.605485 4.703715 2.214846 2.865780 3.512648 2.824390 1.106271 3.959303 7.816895 2.930188 5.869932 5.920712 8.120435 8.809033 3.087551 3.156656 3.883098 3.820291 4.383625 3.793566 3.191994 3.830382 2.611589 1.779844 1.799857 0.000000 6.979764 3.926563 2.183790 5.990673 2.058967 4.429773 3.841880 7.136651 6.567507 7.897595 6.248140 8.325343 4.588891 1.103434 7.009078 3.356061 2.440317 2.167451 2.168175 8.393175 7.494326 5.948304 8.655511 7.330374 8.532948 6.991397 5.445794 5.946131 8.847399 9.126772 8.135149 0.000000 1.753348 2.581756 5.077857 2.569546 3.330850 1.040612 3.289330 4.863163 4.049474 6.291479 4.742713 5.169605 2.080814 4.635803 2.444069 2.137060 3.820676 5.116783 5.094768 3.916220 4.634924 4.413224 6.700332 6.486608 7.040115 5.697820 4.911440 3.955336 5.990424 5.731209 4.432618 5.385736 0.000000 7.925156 4.016280 4.472837 7.475461 3.461699 5.458019 5.693649 8.649543 8.286666 9.617466 7.534937 9.589709 6.073604 2.171085 8.268821 4.132354 4.436155 1.105053 2.824091 9.765675 9.274302 7.889561 10.468271 9.203946 10.112710 8.118778 6.928066 6.963134 9.983794 10.508327 9.198572 2.489320 6.184646 0.000000 6.485229 2.486492 4.671436 6.434963 2.851948 4.209592 5.114632 7.867166 7.468314 9.045825 6.849956 8.596636 5.110807 2.200758 7.006280 2.905905 4.142501 1.101893 2.845366 8.524953 8.416297 7.283529 9.843018 8.819971 9.571048 7.500818 6.466363 6.085670 9.043270 9.494293 8.044661 3.096107 4.748468 1.791369 0.000000 6.860715 3.599406 3.716973 6.224454 2.743057 4.445909 4.556158 7.108961 6.950476 8.110390 5.892221 7.992436 4.906069 2.195312 7.088680 3.381060 3.501363 1.104736 3.534893 8.566847 7.995456 6.651141 9.017324 7.782742 8.522086 6.406568 5.361230 5.294566 8.304215 8.963830 7.624944 2.506097 5.207028 1.786471 1.797268 0.000000 6.674797 3.591664 3.712116 6.216531 2.746285 4.452254 4.549968 8.063793 7.062031 8.923599 7.564074 9.146216 4.909949 2.195678 6.903864 3.379754 3.496601 3.534967 1.104697 8.210055 7.755174 6.504627 9.451378 8.435966 9.759793 8.504871 6.905313 7.183650 9.893681 9.761837 8.833931 2.503372 5.180488 3.823541 3.862101 4.371880 0.000000 7.822391 4.001518 4.477217 7.468802 3.461582 5.455396 5.691638 9.136734 8.342595 10.041034 8.380719 10.185865 6.073021 2.171498 8.169770 4.125098 4.436455 2.819089 1.105034 9.576078 9.150942 7.817730 10.696676 9.545627 10.763262 9.200056 7.704444 7.909500 10.814031 10.923458 9.820736 2.494878 6.163735 2.613471 3.185179 3.822913 1.786480 0.000000 6.348920 2.465532 4.663917 6.415157 2.843963 4.198206 5.099426 8.398075 7.518036 9.490145 7.777820 9.258978 5.098711 2.199582 6.876276 2.890543 4.131087 2.848981 1.101837 8.291199 8.263170 7.189427 10.075956 9.168717 10.256525 8.671903 7.296741 7.160535 9.959695 9.949059 8.753551 3.095736 4.714479 3.200264 2.672422 3.861557 1.797420 1.791590 0.000000 3.165108 7.130390 7.497093 2.882377 7.004267 4.946963 5.184751 3.315506 2.891360 4.246029 4.531082 2.659291 4.291235 8.509937 2.194757 6.363953 6.534905 9.141755 9.169096 1.100556 2.370840 3.929228 3.958633 5.034820 4.902084 5.177984 5.248817 4.468362 3.652358 2.195203 2.411137 8.870126 4.581425 10.229707 9.022686 8.894171 8.950710 10.255250 9.040754 0.000000 2.469259 6.719227 8.012078 3.407451 7.085019 4.825795 5.708499 4.815592 4.029858 5.879717 5.819294 4.288519 4.589566 8.539147 2.119258 6.192671 6.917956 9.198437 8.934876 1.099553 3.571229 4.932658 5.613857 6.538461 6.616460 6.589810 6.437585 5.510931 5.268226 3.965541 3.732234 9.066400 4.182319 10.278438 8.916208 9.142818 8.698688 10.039254 8.623600 1.791137 0.000000 3.139444 6.883330 7.137511 2.829529 6.681399 4.752719 4.908025 4.090887 2.977740 4.848225 5.305845 4.039890 4.089983 8.152756 2.176037 6.099340 6.204309 9.036930 8.567133 1.105167 2.227057 3.687482 4.441650 5.339837 5.753265 6.162435 5.721157 5.293255 5.122131 3.621389 3.898974 8.490465 4.458775 10.081800 8.959450 8.972021 8.162493 9.658192 8.456958 1.784355 1.794127 0.000000 C13H22N4O3 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 0 260.16409999999985 AuxInfo=1/0/N:18,19,20,10,11,12,9,14,15,13,16,17,8,6,7,4,5,1,2,3/E:(1,2)(4,5,6)/CRV:9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:42O1O1O1NNNN2CCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s8;s4s6s7;s5;s1s4;s2s5s6;s3s5s7;s14;s14;s15;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5831628 0.2056746 0.1705290 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= 13530 NPrTT= 68382 LenC2= 11954 LenP2D= 37938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.16D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -951.454787302882 -950.465893723745 0.988893579137 -951.495656475346 -1.029762751601 -952.036416340666 -0.540759865320 -952.033163454910 0.003252885756 -952.112272414913 -0.079108960003 -952.115692886317 -0.003420471404 -952.116434060168 -0.000741173851 -952.116562491606 -0.000128431438 -952.116575678922 -0.000013187316 -952.116561116645 0.000014562277 -952.116560647775 0.000000468870 -952.116561543192 -0.000000895417 -952.116561707184 -0.000000163992 -952.116561726229 -0.000000019046 -952.116561729313 -0.000000003083 -952.116561729531 -0.000000000218 -952.116561729566 -0.000000000035 -952.116561729578 -0.000000000012 -952.116561730 19 9.476171618713e+02 -5.585344026317e+03 2.002962247312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086255. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.83D+02 9.65D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.16D+02 2.42D+00. 126 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 8.34D-01 7.23D-02. 126 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 3.31D-04 1.61D-03. 69 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.89D-08 3.02D-05. 9 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 7.28D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.42D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 584 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.137 -9.250 186.921 7.894 11.112 130.766 338.997 -13.788 405.557 19.610 70.286 227.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3841.500S 2017-10-10T04:30:32.000+02:00 -18.78393 -18.75476 -18.74673 -14.08808 -14.06271 -14.05979 -14.01241 -10.05350 -10.05273 -10.05049 -10.03796 -9.95194 -9.94267 -9.93569 -9.92919 -9.90088 -9.89690 -9.88752 -9.88167 -9.88123 -1.00746 -0.99240 -0.96648 -0.93869 -0.88672 -0.85670 -0.83693 -0.75916 -0.72275 -0.70475 -0.66316 -0.64116 -0.63193 -0.62562 -0.61733 -0.61494 -0.56782 -0.55555 -0.54174 -0.50582 -0.49554 -0.47181 -0.46612 -0.45588 -0.43658 -0.42631 -0.41816 -0.41177 -0.39966 -0.39567 -0.39145 -0.38732 -0.38059 -0.37946 -0.37112 -0.36794 -0.36265 -0.35809 -0.34658 -0.33936 -0.33774 -0.33551 -0.33084 -0.32870 -0.31565 -0.30386 -0.30101 -0.29991 -0.29711 -0.26012 -0.25388 -0.24374 -0.23675 -0.23574 -0.23539 -0.22070 -0.09874 -0.05086 -0.04478 0.04503 0.04892 0.05886 0.07415 0.08193 0.08618 0.09445 0.09662 0.10049 0.10833 0.10932 0.11225 0.11953 0.12000 0.12444 0.12722 0.13296 0.14257 0.14453 0.14921 0.15381 0.15689 0.15962 0.16130 0.17077 0.17466 0.17737 0.18019 0.18518 0.18915 0.19235 0.19379 0.20622 0.21811 0.21925 0.21991 0.22306 0.23336 0.23964 0.24524 0.24655 0.25362 0.25742 0.27143 0.27376 0.27765 0.28497 0.28900 0.29331 0.30720 0.31195 0.32521 0.32739 0.33152 0.34142 0.34244 0.34822 0.35206 0.36219 0.37129 0.37685 0.38035 0.38831 0.39657 0.40036 0.40693 0.41717 0.42311 0.44448 0.44884 0.45348 0.46367 0.48098 0.48646 0.49070 0.49797 0.50497 0.51243 0.52022 0.53833 0.55355 0.57821 0.59009 0.59404 0.63064 0.64138 0.66136 0.67195 0.70132 0.72661 0.73784 0.75146 0.75978 0.77910 0.78333 0.78918 0.79660 0.82662 0.82931 0.83190 0.86403 0.87530 0.88169 0.89529 0.91472 0.92925 0.95093 0.95464 0.96480 0.97064 0.99229 0.99738 1.02714 1.03627 1.03876 1.05869 1.06680 1.08629 1.09399 1.10522 1.10967 1.11373 1.11943 1.13276 1.14171 1.14692 1.17698 1.18632 1.20580 1.21192 1.23322 1.23455 1.25378 1.27049 1.27869 1.28616 1.33395 1.39165 1.42028 1.45914 1.48840 1.55821 1.64139 1.68221 1.72752 22.34494 22.38893 22.40364 22.42299 22.47846 22.52577 22.59389 22.61550 22.62762 22.62908 22.64056 22.64534 22.66761 31.44201 31.47470 31.49541 31.54984 41.50543 41.54335 41.55975 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 O O O N N N N 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 H H H H H -0.291010 -0.246317 -0.226439 -0.217299 -0.267396 -0.433786 -0.063723 0.321058 -0.399766 -0.709561 -0.717570 -0.725636 0.241975 0.004893 0.259293 0.255839 0.061619 -0.695435 -0.695538 -0.799797 0.219222 0.285887 0.205396 0.231097 0.219836 0.212524 0.256811 0.208758 0.225328 0.198109 0.220544 0.253641 0.415120 0.216133 0.259755 0.220729 0.221271 0.215883 0.261077 0.275900 0.274963 0.246612 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 O O O N N N N C C C C C C C C C C C C C -0.291010 -0.246317 -0.226439 -0.217299 -0.267396 -0.018666 -0.063723 0.321058 0.105343 -0.053232 -0.039478 -0.081655 0.241975 0.258534 0.259293 0.255839 0.061619 0.001182 0.002693 -0.002322 0.00000 -2.12343955e+00 1.10416304e-01 -1.35000603e-01 2.33137465e+02 -9.24993523e+00 1.86921375e+02 7.89440653e+00 1.11121595e+01 1.30765823e+02 -8.3317 -6.4324 -0.0003 0.0001 0.0007 4.8154 25.6771 37.8836 43.0336 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3742 37.7134 42.8947 62.7176 74.8934 92.1800 122.5590 152.7956 168.5779 172.2189 182.4674 205.7420 220.8903 224.5507 230.7440 235.6416 238.6420 257.8197 271.1128 283.0617 302.1549 317.9502 336.4938 357.1892 373.9076 389.7496 411.2509 429.3366 450.9978 462.4849 481.6168 505.9954 542.0359 569.4985 585.6953 638.9972 670.7612 686.3140 708.7962 711.1795 735.6160 755.6089 809.5122 878.6181 886.8408 907.3489 932.2602 932.5506 934.3486 936.6685 943.5427 949.1100 977.7912 1002.2888 1011.9336 1024.3288 1034.1710 1040.7186 1060.1924 1104.9282 1122.9808 1151.5501 1178.0060 1191.0914 1194.8858 1214.7476 1230.3387 1251.2032 1276.2697 1303.9332 1341.7971 1342.1509 1372.9196 1377.1933 1377.6110 1382.2711 1386.3266 1388.5805 1394.9733 1407.0317 1440.2939 1457.9279 1458.5450 1461.6293 1466.1566 1468.9255 1473.2906 1473.7197 1475.5318 1480.4893 1485.2016 1487.2347 1496.5178 1499.7238 1560.9268 1597.2423 1616.7400 1658.9854 2964.2787 2971.7474 2978.6212 2990.5768 2993.5557 3006.5338 3039.6206 3049.4131 3057.6319 3063.7846 3065.5415 3069.9541 3079.9957 3081.6821 3086.1497 3098.2262 3102.4950 3103.9867 3108.5846 3115.1812 3140.1185 3229.6618 3.9858 3.1671 3.5942 3.5569 5.2786 5.9174 4.1795 3.8837 1.6913 1.6063 4.3088 2.6366 1.5572 1.8405 1.0726 1.6395 2.5579 3.1582 2.2369 1.1894 1.0874 4.2834 4.7340 3.0824 2.4690 2.8566 3.8968 1.9903 4.2394 3.1193 2.7381 4.7036 8.8769 3.2766 5.1002 4.9528 7.7966 4.5112 9.5971 5.7931 4.1839 9.8634 3.5072 2.6218 2.1593 2.4299 1.4670 1.2639 1.4044 1.2423 1.2521 1.3634 4.1172 1.9910 2.5860 1.4671 1.8193 1.6832 2.7842 3.6690 3.6984 2.5502 2.8737 2.2489 2.3632 2.6676 3.0176 3.0273 4.0761 2.4409 1.3331 1.5193 1.2153 1.2528 1.2090 1.3455 1.2951 1.4146 1.2756 1.2375 1.0717 1.0545 1.1576 1.0426 1.0548 1.0995 1.0500 1.1684 2.0635 1.0509 1.0723 1.0596 1.0570 1.0678 6.4087 7.0443 6.0251 8.5474 1.0359 1.0357 1.0367 1.0357 1.0363 1.0398 1.0595 1.0856 1.0997 1.0988 1.0985 1.0982 1.0995 1.0996 1.0990 1.1001 1.1014 1.0959 1.1007 1.0990 1.1005 1.0829 0.0015 0.0027 0.0039 0.0082 0.0174 0.0296 0.0370 0.0534 0.0283 0.0281 0.0845 0.0658 0.0448 0.0547 0.0336 0.0536 0.0858 0.1237 0.0969 0.0561 0.0585 0.2551 0.3158 0.2317 0.2034 0.2557 0.3883 0.2162 0.5080 0.3931 0.3742 0.7095 1.5366 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