Gaussian 09 GINC-KIMIK2028 CBGUSER 000287136 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 279.12056099999984 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,9,8,14,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:12.3,13.3,14.3,15.1,16.1,20.4/rA:47P4OOOO1O1C3C3CCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s4;s7;;s2;s3;s10;s11;s4s6s9;s8;s8;s9;s9;s12;s13;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32286.inp" -scrdir="/scratch/" chk=000287136.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 000287136 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 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 R46 1 1 1 1 2 3 4 4 6 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 5 7 10 11 7 14 14 8 15 16 14 17 18 21 12 22 23 13 24 25 19 26 27 20 28 29 36 37 38 39 40 41 30 31 32 33 34 35 42 43 44 45 46 47 1.6626 1.6423 1.485 1.8321 1.4608 1.4543 1.3933 1.3945 1.2018 1.3413 1.4923 1.4913 1.5245 1.526 1.5293 1.1214 1.5293 1.1062 1.1107 1.5295 1.1082 1.1064 1.5228 1.1068 1.1195 1.523 1.1072 1.1136 1.0992 1.0957 1.1084 1.1097 1.0991 1.1 1.0964 1.0962 1.0999 1.1056 1.0947 1.0972 1.0978 1.0965 1.0964 1.1077 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 5 1 1 7 1 1 4 7 7 15 14 14 14 17 17 18 2 2 2 12 12 22 3 3 3 13 13 24 10 10 10 19 19 26 11 11 11 20 20 28 4 4 6 8 8 8 36 36 37 8 8 8 39 39 40 9 9 9 30 30 31 9 9 9 33 33 34 12 12 12 42 42 43 13 13 13 45 45 46 1 1 1 1 1 1 2 3 4 7 7 7 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 5 7 5 7 7 10 11 14 4 8 8 15 16 16 17 18 21 18 21 21 12 22 23 22 23 23 13 24 25 24 25 25 19 26 27 26 27 27 20 28 29 28 29 29 6 9 9 36 37 38 37 38 38 39 40 41 40 41 41 30 31 32 31 32 32 33 34 35 34 35 35 42 43 44 43 44 44 45 46 47 46 47 47 104.7387 114.6963 102.1007 110.5744 107.8081 115.983 114.5023 118.9625 120.9896 101.9721 130.5042 127.5028 121.4572 122.0449 116.4977 109.4202 107.2124 108.7773 112.7944 109.5085 109.0341 104.7201 105.1414 112.3456 112.5756 112.3832 109.4087 106.4693 103.0557 112.9161 111.7814 112.8398 109.3656 111.6749 110.134 108.5001 110.4844 110.5828 105.2532 112.8836 109.6463 108.2205 110.2132 109.8575 105.7538 122.7611 106.1382 131.0985 111.7892 113.3551 109.8696 107.7399 106.1917 107.5572 114.1034 111.673 111.0565 105.8306 106.299 107.4577 111.0687 111.8784 111.5551 107.6578 107.3076 107.1372 111.0637 111.2236 111.9021 107.8323 107.0459 107.56 111.6936 111.8249 111.147 107.3991 107.1932 107.3336 110.8149 112.0696 111.304 107.2613 107.4506 107.7216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 7 2 5 7 2 2 3 3 5 5 1 1 1 1 1 1 14 14 7 7 1 1 4 4 7 7 7 16 16 16 7 7 7 15 15 15 17 17 18 18 21 21 14 14 14 18 18 18 21 21 21 14 14 14 17 17 17 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 7 7 7 7 7 7 10 10 10 11 11 11 7 7 14 14 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 4 8 4 8 4 8 12 22 23 13 24 25 1 8 6 9 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 4 6 4 6 4 6 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 26 27 19 26 27 19 26 27 20 28 29 20 28 29 20 28 29 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 118.6851 -2.7102 -128.9922 54.2289 178.2987 -53.9615 -37.9441 143.6577 72.0641 -106.334 -163.3832 18.2186 -137.4892 103.6753 -15.2347 -120.3041 121.9362 4.0581 116.6967 -64.8386 11.614 -167.9086 -177.8732 2.272 4.1022 -175.7525 -45.2554 -167.2637 72.3762 134.6071 12.5987 -107.7613 -17.275 -137.234 102.8375 162.8634 42.9044 -77.0241 -145.4217 35.111 91.9439 -87.5233 -25.8271 154.7057 -174.1889 65.4806 -54.5214 -54.9464 -175.277 64.721 66.6675 -53.6631 -173.6651 -52.7348 -172.841 66.8299 -173.2495 66.6443 -53.6848 64.8685 -55.2376 -175.5667 156.9147 -79.9375 34.7802 -89.4004 33.7473 148.4651 34.6847 157.8325 -87.4497 98.2478 -138.4611 -23.562 -149.9251 -26.634 88.265 -26.1613 97.1297 -147.9712 -61.3328 59.0638 178.9989 175.7188 -63.8846 56.0505 59.5968 179.9934 -60.0715 -60.7724 59.0082 179.7158 176.2514 -63.968 56.7396 60.11 179.8906 -59.4018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 282 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 47 47 47 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= 15931 NPrTT= 78315 LenC2= 14449 LenP2D= 44236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.30D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00167 0.00249 0.00293 0.00343 0.00380 0.00424 0.00443 0.00460 0.00473 0.00712 0.00870 0.01169 0.01462 0.01715 0.01992 0.02475 0.02955 0.03703 0.03823 0.04185 0.04391 0.04628 0.04877 0.04888 0.05051 0.05470 0.05529 0.05547 0.05556 0.05587 0.05603 0.05604 0.05694 0.05703 0.05745 0.05771 0.05908 0.06840 0.06980 0.07124 0.07531 0.07634 0.08131 0.08439 0.09334 0.11082 0.11262 0.11678 0.11996 0.12363 0.13376 0.13507 0.14419 0.15508 0.15852 0.15940 0.15971 0.15992 0.16001 0.16002 0.16004 0.16007 0.16016 0.16028 0.16036 0.16053 0.16073 0.16078 0.16117 0.16183 0.16420 0.16607 0.17569 0.19444 0.20878 0.21441 0.21808 0.22092 0.22694 0.23330 0.23805 0.24808 0.25012 0.25189 0.25238 0.27559 0.27621 0.29456 0.29654 0.29845 0.29919 0.30095 0.30570 0.31426 0.31601 0.31829 0.32258 0.32477 0.32511 0.32707 0.32800 0.32902 0.32933 0.32967 0.33044 0.33123 0.33227 0.33247 0.33558 0.33693 0.33718 0.33777 0.33795 0.33946 0.34020 0.34077 0.34091 0.34099 0.34138 0.34176 0.34224 0.34266 0.34637 0.35935 0.37599 0.39259 0.39678 0.41480 0.44346 0.46811 0.51485 0.59942 0.61404 1.02705 RFO step: Lambda=-2.24806202D-08. 1 2 0.00092142 0.00000033 0.00000020 0.00000001 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 R45 R46 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 A77 A78 A79 A80 A81 A82 A83 A84 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 3.29913 3.25950 3.00763 3.52187 2.82427 2.82190 2.72247 2.70510 2.35074 2.57370 2.86715 2.86248 2.87586 2.92357 2.93968 2.08727 2.89142 2.09144 2.09191 2.89343 2.09190 2.09051 2.92128 2.09077 2.08986 2.91509 2.09670 2.09087 2.08019 2.08933 2.09248 2.08088 2.09181 2.09283 2.08726 2.08790 2.08611 2.08592 2.08726 2.08775 2.08987 2.08996 2.08726 2.08446 2.09103 2.08811 1.75893 2.01846 1.79990 1.95882 1.86390 2.03539 2.05420 2.13469 2.05887 1.93626 2.22381 2.12132 2.10453 2.15671 2.02194 1.92470 1.89295 1.87931 1.94415 1.92248 1.89872 1.86753 1.88557 1.90436 1.94515 1.94496 1.91438 1.85602 1.89639 1.89895 1.94852 1.94939 1.91253 1.94044 1.90207 1.90264 1.92128 1.92523 1.87064 1.97399 1.87623 1.89542 1.92593 1.92187 1.86669 2.14285 1.92106 2.21926 1.96519 1.92037 1.91382 1.90103 1.89146 1.86928 1.97623 1.90982 1.91281 1.89844 1.90041 1.86265 1.91811 1.94865 1.92709 1.88742 1.89472 1.88648 1.94531 1.91196 1.92472 1.89935 1.88862 1.89289 1.94162 1.94218 1.93321 1.88191 1.88055 1.88182 1.92272 1.93926 1.93834 1.88492 1.89279 1.88414 2.67392 0.55781 -1.68473 0.58735 2.74512 -1.28704 -0.71128 2.49452 1.13393 -1.94346 -2.94326 0.26253 -2.79047 1.39635 -0.68397 -2.95536 1.22807 -0.85320 1.60401 -1.59741 0.12306 -3.01243 -3.13837 -0.00079 0.07360 -3.07202 -0.23663 -2.36080 1.87071 2.90868 0.78451 -1.26716 -0.11097 -2.23178 2.01453 3.02677 0.90597 -1.13091 -2.33611 0.81192 1.81385 -1.32131 -0.23804 2.90999 -3.08570 1.10315 -0.99602 -0.98294 -3.07726 1.10674 1.12560 -0.96873 -3.06791 -0.97012 -3.07316 1.12796 -3.09145 1.08870 -0.99337 1.06933 -1.03370 -3.11578 -3.11690 -0.99614 1.04020 -1.05911 1.06166 3.09799 1.08582 -3.07660 -1.04027 1.12279 -3.02998 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0.00001 -0.00052 -0.00056 -0.00058 -0.00008 -0.00009 -0.00010 0.00049 0.00074 0.00054 0.00079 0.00052 0.00076 -0.00007 -0.00010 -0.00005 0.00074 0.00081 0.00085 -0.00037 -0.00062 -0.00005 -0.00010 -0.00013 -0.00038 0.00014 -0.00012 -0.00154 -0.00157 -0.00164 -0.00131 -0.00133 -0.00140 0.00048 0.00058 0.00058 0.00023 0.00033 0.00033 0.00035 0.00030 0.00034 0.00029 0.00029 0.00023 0.00010 0.00011 0.00010 0.00012 0.00013 0.00012 0.00017 0.00017 0.00016 -0.00026 -0.00023 -0.00024 -0.00022 -0.00019 -0.00020 -0.00023 -0.00020 -0.00022 -0.00010 -0.00009 -0.00009 -0.00004 -0.00003 -0.00003 -0.00012 -0.00011 -0.00012 0.00000 -0.00010 -0.00009 -0.00008 -0.00019 -0.00018 -0.00019 -0.00029 -0.00028 -0.00004 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 -0.00056 -0.00063 -0.00065 -0.00043 -0.00050 -0.00053 -0.00041 -0.00048 -0.00051 3.29919 3.25967 3.00764 3.52187 2.82426 2.82190 2.72235 2.70508 2.35072 2.57370 2.86722 2.86243 2.87586 2.92362 2.93965 2.08725 2.89142 2.09144 2.09191 2.89343 2.09191 2.09050 2.92127 2.09077 2.08987 2.91510 2.09670 2.09087 2.08020 2.08931 2.09249 2.08089 2.09182 2.09282 2.08727 2.08791 2.08611 2.08593 2.08727 2.08775 2.08987 2.08997 2.08727 2.08446 2.09104 2.08811 1.75900 2.01841 1.79993 1.95884 1.86382 2.03542 2.05416 2.13458 2.05893 1.93646 2.22359 2.12133 2.10448 2.15671 2.02198 1.92463 1.89300 1.87930 1.94417 1.92246 1.89875 1.86755 1.88562 1.90437 1.94515 1.94497 1.91431 1.85610 1.89630 1.89906 1.94846 1.94939 1.91249 1.94043 1.90208 1.90265 1.92129 1.92522 1.87063 1.97402 1.87615 1.89552 1.92588 1.92188 1.86669 2.14285 1.92106 2.21925 1.96514 1.92039 1.91385 1.90106 1.89140 1.86931 1.97623 1.90979 1.91281 1.89838 1.90049 1.86266 1.91811 1.94863 1.92707 1.88742 1.89473 1.88650 1.94531 1.91196 1.92474 1.89933 1.88862 1.89289 1.94162 1.94218 1.93322 1.88189 1.88056 1.88182 1.92278 1.93924 1.93830 1.88484 1.89286 1.88415 2.67340 0.55725 -1.68532 0.58727 2.74503 -1.28714 -0.71079 2.49525 1.13447 -1.94267 -2.94275 0.26330 -2.79055 1.39625 -0.68402 -2.95462 1.22888 -0.85235 1.60363 -1.59803 0.12301 -3.01254 -3.13849 -0.00117 0.07374 -3.07213 -0.23818 -2.36237 1.86907 2.90737 0.78318 -1.26856 -0.11049 -2.23120 2.01510 3.02701 0.90630 -1.13058 -2.33575 0.81222 1.81419 -1.32102 -0.23775 2.91022 -3.08561 1.10326 -0.99593 -0.98282 -3.07714 1.10686 1.12576 -0.96856 -3.06775 -0.97038 -3.07339 1.12771 -3.09167 1.08851 -0.99357 1.06910 -1.03391 -3.11599 -3.11700 -0.99623 1.04010 -1.05915 1.06163 3.09796 1.08569 -3.07672 -1.04038 1.12279 -3.03008 -1.01623 -3.09477 -0.96446 1.04940 -0.94668 1.18364 -3.08569 -1.05559 1.04329 3.13642 3.11807 -1.06623 1.02690 1.05729 -3.12701 -1.03388 -1.01610 1.07202 -3.11364 -3.11833 -1.03021 1.06731 1.10816 -3.08691 -0.98938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.003645 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.552044e-08 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 R45 R46 1 1 1 1 2 3 4 4 6 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 5 7 10 11 7 14 14 8 15 16 14 17 18 21 12 22 23 13 24 25 19 26 27 20 28 29 36 37 38 39 40 41 30 31 32 33 34 35 42 43 44 45 46 47 1.7458 1.7249 1.5916 1.8637 1.4945 1.4933 1.4407 1.4315 1.244 1.3619 1.5172 1.5148 1.5218 1.5471 1.5556 1.1045 1.5301 1.1067 1.107 1.5311 1.107 1.1062 1.5459 1.1064 1.1059 1.5426 1.1095 1.1064 1.1008 1.1056 1.1073 1.1012 1.1069 1.1075 1.1045 1.1049 1.1039 1.1038 1.1045 1.1048 1.1059 1.106 1.1045 1.103 1.1065 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 5 1 1 7 1 1 4 7 7 15 14 14 14 17 17 18 2 2 2 12 12 22 3 3 3 13 13 24 10 10 10 19 19 26 11 11 11 20 20 28 4 4 6 8 8 8 36 36 37 8 8 8 39 39 40 9 9 9 30 30 31 9 9 9 33 33 34 12 12 12 42 42 43 13 13 13 45 45 46 1 1 1 1 1 1 2 3 4 7 7 7 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 5 7 5 7 7 10 11 14 4 8 8 15 16 16 17 18 21 18 21 21 12 22 23 22 23 23 13 24 25 24 25 25 19 26 27 26 27 27 20 28 29 28 29 29 6 9 9 36 37 38 37 38 38 39 40 41 40 41 41 30 31 32 31 32 32 33 34 35 34 35 35 42 43 44 43 44 44 45 46 47 46 47 47 100.7795 115.6494 103.1267 112.2321 106.7939 116.6195 117.6971 122.309 117.9648 110.9396 127.4148 121.5428 120.5807 123.5705 115.8484 110.2771 108.4583 107.6767 111.3916 110.15 108.7885 107.0018 108.0353 109.1119 111.449 111.438 109.6861 106.3419 108.6549 108.8017 111.642 111.6917 109.5801 111.1789 108.9807 109.0135 110.0813 110.3075 107.1799 113.1014 107.5003 108.5995 110.3474 110.1153 106.9532 122.7762 110.0684 127.1543 112.5971 110.0289 109.6536 108.9209 108.3728 107.102 113.2298 109.4244 109.596 108.7725 108.8856 106.7219 109.8998 111.6492 110.4142 108.141 108.5595 108.0872 111.4582 109.5471 110.2781 108.8245 108.2097 108.4547 111.2467 111.2785 110.7645 107.8255 107.7478 107.8202 110.1639 111.1116 111.0586 107.9977 108.4491 107.9532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 7 2 5 7 2 2 3 3 5 5 1 1 1 1 1 1 14 14 7 7 1 1 4 4 7 7 7 16 16 16 7 7 7 15 15 15 17 17 18 18 21 21 14 14 14 18 18 18 21 21 21 14 14 14 17 17 17 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 2 2 2 3 3 3 7 7 7 7 7 7 10 10 10 11 11 11 7 7 14 14 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 11 11 11 4 8 4 8 4 8 12 22 23 13 24 25 1 8 6 9 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 4 6 4 6 4 6 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 26 27 19 26 27 19 26 27 20 28 29 20 28 29 20 28 29 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 153.2041 31.9604 -96.528 33.6525 157.2839 -73.7417 -40.7534 142.9252 64.9694 -111.352 -168.6366 15.042 -159.8823 80.0051 -39.1887 -169.3298 70.3631 -48.8846 91.9028 -91.5251 7.0508 -172.5996 -179.8151 -0.0453 4.2168 -176.0135 -13.5581 -135.2639 107.1837 166.6551 44.9493 -72.6031 -6.3584 -127.8715 115.424 173.4214 51.9082 -64.7963 -133.8491 46.5196 103.9258 -75.7055 -13.6385 166.7302 -176.7978 63.2061 -57.068 -56.3182 -176.3143 63.4116 64.492 -55.5041 -175.7782 -55.5838 -176.0788 64.6271 -177.1271 62.3779 -56.9162 61.2681 -59.2269 -178.5209 -178.5854 -57.0744 59.5989 -60.6826 60.8284 177.5017 62.2127 -176.2763 -59.603 64.3309 -173.605 -58.22 -177.3128 -55.2487 60.1363 -54.2301 67.834 -176.781 -60.4788 59.7794 179.7064 178.6552 -61.0866 58.8405 60.5806 -179.1613 -59.2342 -58.1862 61.4582 -178.3612 -178.6422 -58.9978 61.1828 63.5166 -176.839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 279.12056099999984 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6.013047 5.351914 6.615249 3.621568 7.367677 3.000178 4.868911 5.478144 1.547087 5.775908 6.145677 6.130932 7.483955 2.518207 5.073134 6.937347 0.000000 4.880181 3.733230 5.199343 3.349330 6.327503 3.175976 4.539854 5.661281 1.555612 4.320480 4.458615 4.281091 5.740447 2.497001 5.922900 7.006080 2.563011 0.000000 5.285046 3.823362 6.354901 6.260225 5.507148 4.992969 6.180021 7.120090 6.213486 2.537702 6.555357 1.545877 7.732694 5.598267 8.087307 7.592728 6.961708 5.386017 0.000000 4.502165 4.713222 2.973405 5.895113 5.153598 7.496430 5.807267 6.876155 7.073873 5.925632 2.564653 6.179510 1.542598 6.787311 8.043410 7.274803 8.618687 6.644039 7.602472 0.000000 4.806828 4.415583 4.924036 2.383330 6.340906 3.305444 3.823943 4.688376 1.104533 5.366326 4.248404 5.844069 5.460629 2.134664 4.587838 6.173717 2.188782 2.178697 7.060310 6.728103 0.000000 3.153973 2.117246 4.610468 3.761412 3.639677 2.510844 3.528931 4.360873 4.318467 1.106740 5.062896 2.191905 6.494461 3.223571 5.280782 4.972266 5.159948 4.157206 2.810911 6.801653 5.102957 0.000000 2.845650 2.131304 4.170941 4.665484 2.704160 4.123384 4.048406 4.876373 5.706243 1.106992 4.908594 2.191959 6.106078 4.596595 6.133540 5.064166 6.771521 5.401195 2.823222 6.030771 6.299461 1.809898 0.000000 3.141103 3.372363 2.124344 2.752595 4.602946 4.758645 3.287541 4.427014 3.887682 4.853990 1.106986 5.469927 2.195453 3.741265 5.172831 5.440263 5.381599 4.003340 6.988028 3.530443 3.348606 5.220426 5.415713 0.000000 2.982718 2.514370 2.125681 3.601259 4.283556 4.918253 3.929203 5.242126 4.376113 3.884297 1.106250 4.151858 2.195514 4.175816 6.247497 6.083121 5.914131 3.882591 5.695420 2.800575 4.220354 4.554818 4.427726 1.808314 0.000000 4.367731 2.631794 5.106815 4.760545 5.198798 3.922811 5.083828 6.257676 4.391175 2.160188 4.910060 1.106388 6.140145 4.099959 7.117866 7.082810 5.340445 3.351447 2.188225 6.296915 5.137693 2.523964 3.093977 5.195588 3.968857 0.000000 4.162614 2.653321 4.734460 5.500579 4.606854 5.092380 5.458122 6.625766 5.750647 2.160254 4.771114 1.105907 5.753482 5.238328 7.765492 7.148963 6.893387 4.798981 2.190759 5.488394 6.321269 3.094135 2.516257 5.405217 3.844152 1.780432 0.000000 4.930246 5.002320 3.377547 5.214747 6.081900 7.062968 5.614846 6.721305 5.968634 6.413012 2.144093 6.647030 1.109524 6.080756 7.554949 7.500473 7.441134 5.641807 8.178653 2.191096 5.374416 7.066652 6.848494 2.470613 2.554432 6.407974 6.190346 0.000000 4.326069 5.013276 2.622898 4.982165 5.233528 7.057165 4.991343 5.865879 6.403197 6.451883 2.156218 7.047025 1.106443 6.150090 6.790150 6.392235 7.882415 6.420444 8.555099 2.185817 5.793102 7.065270 6.677716 2.517638 3.092931 7.016053 6.649642 1.780782 0.000000 6.857538 6.094009 7.282745 4.476575 8.278218 4.040361 5.810033 6.481444 2.185576 6.563436 6.617198 6.727965 7.845604 3.475883 6.057170 7.962695 1.104532 2.776758 7.561444 9.008069 2.555894 6.031175 7.605864 5.824268 6.337581 5.824246 7.426495 7.648517 8.286013 0.000000 6.276013 5.898056 6.903036 3.694812 7.575704 3.275580 4.861422 5.215561 2.208041 6.370592 6.552875 6.923240 7.872284 2.816313 4.524578 6.672022 1.104872 3.533031 7.752861 9.092894 2.525225 5.685104 7.285281 5.697200 6.490065 6.227581 7.699726 7.877112 8.128433 1.789041 0.000000 6.190263 5.374674 7.019584 4.081536 7.415154 2.758814 5.145333 5.719071 2.191698 5.505879 6.675353 5.788821 8.088684 2.748049 5.382507 7.086098 1.103922 2.841586 6.401920 9.098967 3.103808 4.763828 6.493939 6.037462 6.328726 5.024956 6.667287 8.119498 8.551607 1.792994 1.787939 0.000000 4.198589 3.000749 4.323580 3.185110 5.660984 3.462626 4.220758 5.482188 2.212389 3.811323 3.505609 3.756812 4.760983 2.724433 5.995804 6.727310 3.529228 1.103820 5.065962 5.575681 2.544791 3.921363 4.839423 3.227608 2.822005 2.924024 4.071189 4.706174 5.521142 3.809575 4.390672 3.835788 0.000000 5.859397 4.725418 5.972396 4.225269 7.344528 4.194379 5.507279 6.609594 2.188538 5.343514 5.024101 5.130020 6.130174 3.458176 6.759947 7.996190 2.822325 1.104533 6.190149 7.077446 2.503131 5.226298 6.427136 4.508824 4.448300 4.118117 5.554513 5.832185 6.830656 2.584018 3.816628 3.233210 1.795888 0.000000 5.150443 3.794059 5.739586 3.897700 6.444418 3.014787 4.905398 5.977304 2.198129 3.982211 5.173426 3.763474 6.510212 2.780966 6.274279 7.240650 2.789844 1.104792 4.630370 7.253642 3.097995 3.698862 5.087975 4.861505 4.480207 2.778809 4.448698 6.495233 7.240051 3.079937 3.827432 2.619696 1.789177 1.792520 0.000000 4.508469 5.202204 5.188361 2.448197 5.459668 3.408190 2.650287 2.190257 3.823414 5.932810 5.512454 7.130006 6.736417 2.981503 1.100788 3.514314 4.215612 5.237293 8.135017 7.923419 3.676268 5.392142 6.418201 4.747599 5.953007 6.916772 7.736376 7.154141 6.586433 5.128816 3.610573 4.683695 5.410452 5.968513 5.696143 0.000000 4.979409 6.110416 5.664803 3.770405 5.491194 4.750992 3.299395 2.161816 5.560338 6.784787 6.334128 8.159800 7.393472 4.539723 1.105625 2.732722 5.989681 6.895365 9.106097 8.469630 5.382808 6.300208 7.006092 5.716337 6.943444 8.148223 8.701294 7.977208 7.032788 6.916720 5.342239 6.373967 6.930797 7.681677 7.317044 1.795392 0.000000 4.851017 5.597951 5.964339 3.522939 5.356135 3.549710 3.139131 2.158278 4.915615 5.938755 6.607642 7.270570 7.904348 3.745865 1.107290 2.932327 5.114845 6.215337 8.007867 8.892507 5.090911 5.225331 6.228543 6.047002 6.954204 7.245075 7.988749 8.473885 7.780307 6.151505 4.524846 5.224054 6.412766 7.082774 6.394325 1.790590 1.780038 0.000000 2.824543 4.325999 3.940491 4.144942 2.206191 4.841896 2.707583 2.196089 6.416095 4.718540 5.277730 6.226121 6.277307 4.990146 3.528250 1.101156 7.386701 7.090940 7.059436 6.701701 6.526649 4.647679 4.370777 5.361743 5.720136 6.704640 6.520917 7.227339 6.102887 8.398620 7.270491 7.484966 6.673132 8.114007 7.275693 4.368589 3.792652 3.880759 0.000000 4.160754 5.396910 5.402955 4.516503 3.824404 4.773519 3.283357 2.152916 6.563650 5.597275 6.562499 7.119103 7.687468 5.114268 2.769358 1.106938 7.194508 7.508811 7.779384 8.299695 6.747333 5.172235 5.390260 6.403232 6.979363 7.487057 7.636677 8.537737 7.483611 8.264155 6.865372 7.214541 7.345281 8.522995 7.620697 3.828926 2.919783 2.708956 1.795098 0.000000 4.025180 5.597453 4.732276 4.438928 3.836571 5.514299 3.218497 2.155519 6.757033 6.207121 5.903146 7.702942 6.778832 5.458806 2.868863 1.107479 7.588151 7.725781 8.623392 7.466867 6.658399 6.017582 6.032559 5.718787 6.568592 8.018240 8.033022 7.644976 6.356567 8.571262 7.230574 7.851394 7.421632 8.657234 8.071419 3.792141 2.599161 3.405984 1.796806 1.776872 0.000000 5.399572 4.176380 6.526249 6.768478 5.298122 5.593413 6.459932 7.301757 7.039670 2.809958 6.930687 2.202689 8.040081 6.256154 8.379651 7.555155 7.838987 6.318141 1.105911 7.759639 7.846084 3.184353 2.643842 7.464820 6.146458 3.113916 2.553220 8.598337 8.810956 8.509588 8.558059 7.288282 5.919147 7.174412 5.625724 8.561796 9.344882 8.284316 6.908169 7.698947 8.578626 0.000000 5.553850 4.158345 6.797634 6.174023 5.815449 4.543761 6.138787 6.960313 5.972993 2.804918 7.024241 2.203127 8.319645 5.330332 7.773107 7.483977 6.506704 5.297481 1.105958 8.351418 6.920908 2.624602 3.195011 7.310286 6.223398 2.553778 3.115935 8.755124 9.088314 7.146459 7.252456 5.814454 5.193205 6.125717 4.419190 7.819053 8.822196 7.558728 7.074387 7.541166 8.556454 1.787458 0.000000 6.186632 4.622859 7.091268 7.065619 6.479939 5.821169 7.115178 8.120647 6.753368 3.500073 7.124059 2.195545 8.209233 6.344437 9.056774 8.651238 7.453000 5.727846 1.104532 8.005022 7.598428 3.821562 3.833045 7.580416 6.168588 2.530995 2.536696 8.551231 9.111980 7.922619 8.332780 6.880263 5.423655 6.382012 4.927095 9.028672 10.090408 8.994620 8.115669 8.865935 9.668465 1.785422 1.786283 0.000000 4.011011 4.464011 2.623145 5.843501 4.365417 7.362832 5.489551 6.460295 7.303329 5.575376 2.808309 5.997989 2.183896 6.786741 7.745728 6.654347 8.844943 6.972085 7.348899 1.103047 7.043688 6.471483 5.494326 3.837854 3.107062 6.294866 5.319405 3.104479 2.549019 9.353456 9.270173 9.250086 5.915411 7.548486 7.490763 7.776201 8.143654 8.556963 5.972370 7.657766 6.847511 7.365581 8.098292 7.849785 0.000000 4.723096 4.528738 3.432487 6.103419 5.415462 7.439301 6.123786 7.303786 6.985209 5.608309 2.849752 5.598746 2.198550 6.789887 8.479757 7.780186 8.513431 6.323444 6.980963 1.106524 6.755510 6.550335 5.776214 3.850821 2.637819 5.683477 4.806531 2.540909 3.110753 8.848451 9.108220 8.916473 5.225365 6.711940 6.839572 8.316598 9.021690 9.252038 7.173334 8.748873 8.105257 7.182328 7.798000 7.261252 1.787555 0.000000 5.533583 5.817793 3.945587 6.865992 6.096675 8.561752 6.784251 7.789621 8.027611 7.018900 3.521905 7.231646 2.196716 7.808125 8.924115 8.130672 9.563582 7.601470 8.630885 1.104982 7.599782 7.904556 7.087659 4.371953 3.829967 7.341998 6.488010 2.553245 2.519568 9.899424 10.016398 10.095814 6.543228 7.950356 8.255718 8.795867 9.267991 9.819732 7.562436 9.181029 8.218107 8.762116 9.412766 8.985399 1.791406 1.788615 0.000000 0.2696655 0.2359756 0.2053403 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= 255 255 255 255 255 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 78315 LenC2= 14213 LenP2D= 42750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.40D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1264.99198017816 -1264.80563740352 0.186342774641 -1265.35806780388 -0.552430400365 -1265.61600597463 -0.257938170749 -1265.70658977925 -0.090583804620 -1265.71774348999 -0.011153710740 -1265.71936530405 -0.001621814054 -1265.71981770413 -0.000452400081 -1265.71983053741 -0.000012833286 -1265.71974576638 0.000084771033 -1265.71974364146 0.000002124921 -1265.71974716495 -0.000003523487 -1265.71974716737 -0.000000002427 -1265.71974731704 -0.000000149670 -1265.71974732674 -0.000000009694 -1265.71974732746 -0.000000000721 -1265.71974732762 -0.000000000167 -1265.71974732758 0.000000000043 -1265.71974733 18 1.261748199812e+03 -6.987915629858e+03 2.451949000048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.84198991e-01 -4.71284958e-01 1.30264040e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 15 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052217535 0.017188459 0.039276068 0.007236550 -0.016771879 0.008177134 -0.015327204 0.010597696 0.009883703 0.011314889 0.008770839 0.020996193 -0.046298877 0.024014139 -0.104888528 0.042228014 -0.010654920 -0.047822800 -0.020743539 -0.004574310 -0.004578074 0.004352634 0.007058177 -0.007017466 0.006774295 0.005657966 0.004377382 0.000074690 -0.019853820 -0.002077281 -0.009908183 0.012206195 0.022423999 -0.002556141 -0.002573692 0.004455571 -0.006571004 0.004602928 0.008641405 -0.030769069 -0.002947771 0.055551971 0.015649701 -0.002355246 0.005919578 -0.016166344 0.000117032 -0.017671497 0.007450895 -0.004458605 0.002441419 -0.013632781 -0.006437970 -0.004074556 -0.004645316 -0.004872489 -0.001531324 -0.002613829 -0.007232354 -0.005800170 0.003633367 -0.003801436 -0.009260477 -0.003677175 -0.002477168 -0.004374770 0.002011068 0.000363133 0.003804742 0.001430960 -0.003564232 0.004744588 -0.004517150 0.001556605 0.000070705 0.000667132 -0.000247090 -0.000249098 0.001275788 -0.005189951 -0.014589964 0.000841814 -0.000646431 0.001726184 0.005053822 0.001332076 0.002195745 -0.001384103 -0.003278998 0.004599464 0.002666006 0.005184575 0.001815244 0.000153664 -0.001219810 -0.003489641 0.001892749 0.000318161 0.001244190 0.000547127 -0.002950098 0.006681782 0.004948855 -0.002166945 -0.003292118 0.000999767 -0.000436624 0.004983786 -0.002193655 0.004801732 -0.002731282 -0.000972779 0.001511242 0.000036361 0.002027418 -0.000339850 0.004984417 0.005909442 0.001229309 -0.000434150 0.001803164 0.005163728 0.002553452 -0.002864470 0.004226146 -0.001260823 0.002737446 -0.002764802 -0.005293684 -0.002760980 -0.004650552 0.002537725 0.001061315 0.004996164 0.008832377 0.006105899 -0.000976170 0.004357882 -0.005463409 -0.003453091 0.003124635 0.104888528 0.015185533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1265.77615267948 -1265.77615896237 -0.000006282888 -1265.77615859919 0.000000363180 -1265.77615900953 -0.000000410344 -1265.77615902072 -0.000000011190 -1265.77615902226 -0.000000001533 -1265.77615902265 -0.000000000391 -1265.77615902265 0.000000000000 -1265.77615902271 -0.000000000061 -1265.77615902 9 1.260097017001e+03 -6.828114252469e+03 2.373332749571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.487987 -18.823391 -18.780518 -18.777683 -18.775669 -18.735520 -10.039389 -9.971952 -9.946070 -9.945776 -9.942507 -9.932420 -9.904728 -9.899729 -9.898245 -9.895247 -9.894849 -9.892436 -9.886514 -9.873560 -6.458507 -4.675434 -4.675077 -4.673029 -1.020580 -0.955425 -0.947100 -0.913814 -0.869439 -0.758606 -0.739724 -0.710200 -0.702587 -0.661519 -0.636807 -0.629426 -0.621110 -0.608342 -0.587158 -0.554376 -0.528151 -0.526849 -0.516620 -0.470890 -0.461607 -0.451842 -0.437508 -0.423359 -0.422537 -0.411166 -0.404962 -0.402833 -0.398549 -0.389991 -0.382104 -0.374421 -0.366107 -0.364321 -0.361730 -0.354237 -0.350558 -0.348599 -0.346255 -0.342530 -0.327116 -0.325211 -0.322371 -0.315963 -0.312978 -0.311710 -0.307858 -0.302446 -0.295146 -0.292499 -0.286373 -0.282543 -0.275468 -0.248854 -0.239899 -0.239555 -0.236476 -0.225162 -0.221681 -0.062169 -0.056565 -0.025087 0.009932 0.044587 0.065442 0.071572 0.074572 0.075761 0.094544 0.095856 0.100421 0.105337 0.110057 0.117702 0.118849 0.123759 0.128383 0.129157 0.132249 0.137810 0.145657 0.147644 0.152412 0.157529 0.159765 0.162991 0.168242 0.169562 0.174632 0.176302 0.178985 0.179513 0.181686 0.183056 0.187778 0.190985 0.197740 0.203758 0.206697 0.210918 0.214504 0.219720 0.220568 0.223437 0.230700 0.238077 0.248405 0.250479 0.262286 0.269630 0.278642 0.280873 0.284026 0.287005 0.289696 0.298462 0.301542 0.308814 0.314060 0.316637 0.327436 0.333551 0.336087 0.340435 0.348906 0.357521 0.365023 0.367194 0.387287 0.392470 0.395169 0.401433 0.407478 0.420438 0.423235 0.432058 0.438893 0.450652 0.459787 0.465968 0.469644 0.484398 0.492257 0.501466 0.513408 0.525080 0.537703 0.555661 0.562625 0.587460 0.630874 0.635617 0.656352 0.684919 0.691424 0.724195 0.739780 0.771099 0.777016 0.791698 0.813353 0.845290 0.846044 0.866735 0.870045 0.879909 0.884122 0.894308 0.899611 0.917043 0.927528 0.947284 0.953823 0.968810 0.977213 0.986551 1.000419 1.014740 1.016713 1.032098 1.039378 1.052613 1.060720 1.060946 1.063941 1.081783 1.087466 1.092646 1.099444 1.102360 1.114883 1.122343 1.129070 1.132297 1.143406 1.158725 1.178653 1.179838 1.200297 1.202616 1.211181 1.227099 1.230952 1.251196 1.283560 1.329222 1.338193 1.343613 1.387999 1.568638 1.621116 1.692749 1.756541 1.813881 4.716329 4.725513 4.800086 6.363709 22.384657 22.401459 22.485430 22.493967 22.565002 22.592683 22.599658 22.601859 22.620507 22.642782 22.645954 22.653491 22.658970 22.732946 41.460145 41.511269 41.525986 41.558594 41.570541 166.743088 106.132861 29.115284 29.118026 29.117714 29.116236 29.118656 15.956908 15.954949 15.959801 15.956621 15.959555 15.957943 15.955669 15.956910 15.957059 15.957905 15.958041 15.955232 15.957911 15.957809 15.607538 14.673195 14.670848 14.676280 2.493453 2.590442 2.719721 2.652879 2.808746 1.572846 1.457236 1.482272 1.479788 1.698826 1.388791 1.356993 1.660540 1.549643 1.626262 1.828995 1.399477 1.587752 1.606225 1.605373 1.332028 1.655807 1.313534 1.689385 1.172767 1.201505 1.339229 1.263252 1.041384 1.364803 1.197037 1.556304 1.181422 1.472778 1.320059 1.170470 1.023538 1.557037 1.256283 1.413194 1.344949 1.382163 1.491881 1.493793 1.450073 1.315175 1.348453 1.348642 1.335566 1.215474 1.749782 2.174983 1.838036 2.054229 2.100984 2.214862 2.195392 2.125078 2.031965 2.315439 1.767473 3.245827 2.442647 2.428888 1.781560 1.715884 1.479361 1.725598 1.482406 1.319896 1.208594 1.109002 1.163548 1.088406 1.216047 1.383389 1.294756 1.594303 1.362327 1.294115 1.119511 1.397533 1.092671 1.384610 1.091267 1.254130 1.254252 1.309386 1.091162 1.218089 1.314669 0.971412 1.083943 1.187116 1.242052 1.512333 1.133219 1.076444 1.190861 1.274715 1.267122 1.392421 1.522867 1.557317 1.473455 1.477684 1.796377 1.408632 1.406605 1.486298 1.241442 1.477330 1.473861 1.561443 1.444178 1.471035 1.417730 1.525236 1.426189 1.335031 1.401129 1.530972 1.237275 1.546355 1.815504 2.378027 1.786214 1.695329 1.852144 2.525440 1.840639 2.033509 1.766215 2.004181 2.259913 2.522726 2.342952 2.304045 2.479693 2.206178 2.408156 2.342492 2.685074 2.139446 2.061140 1.927286 2.422018 2.731480 2.298308 2.174070 2.022688 2.175731 2.351723 2.347991 2.432156 2.546739 2.657417 2.665221 2.586647 2.615927 2.745924 2.833477 2.969603 2.739965 2.974453 2.902062 2.983209 2.975327 2.725931 2.854631 2.993343 3.005486 2.992591 2.975601 2.993648 2.953551 2.921385 2.860614 2.959209 2.822421 2.939771 2.711722 2.729064 2.740657 2.776381 2.587163 2.613151 2.772424 2.762973 2.690335 2.664639 2.734924 2.675213 2.684185 2.762463 2.705213 2.783174 2.686369 2.726816 2.878767 2.744128 2.768537 2.737202 2.761121 2.749137 2.652689 3.018641 2.782802 3.027203 4.728093 5.073137 5.145640 5.337725 5.434166 11.473188 11.490762 11.517739 25.500624 57.406094 57.400662 57.408930 57.408554 57.405564 57.388816 57.397733 57.396866 57.396810 57.394210 57.380612 57.377621 57.376110 57.402254 105.850797 105.846906 105.847476 105.838806 105.840826 431.580836 1.260097017001D+03 PT15476.900S 2018-04-15T18:27:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 P O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.337963 -0.559212 -0.480424 -0.297109 -0.641238 -0.178745 -0.224004 0.374744 -0.163743 -0.260397 -0.280037 -0.327809 -0.362029 0.254851 -0.817698 -0.850073 -0.711877 -0.736032 -0.715139 -0.686778 0.231786 0.221351 0.258074 0.220994 0.256297 0.215907 0.201527 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0.24037 0.51068 0.28951 0.51147 0.27744 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 45 46 47 P O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.303168 -0.549851 -0.517701 -0.293573 -0.623116 -0.217670 -0.254972 0.380026 -0.183900 -0.228323 -0.218230 -0.369771 -0.368930 0.287397 -0.768991 -0.803606 -0.689449 -0.687048 -0.679398 -0.671546 0.243770 0.233822 0.232934 0.221022 0.217906 0.212365 0.215167 0.192203 0.217360 0.220370 0.220273 0.237669 0.243736 0.221625 0.224929 0.247544 0.228675 0.244310 0.306045 0.226492 0.231800 0.214880 0.214699 0.222987 0.251997 0.199809 0.211095 0.00000 1.47786155e+00 -5.74192585e-01 1.11682654e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7563 -1.4595 2.8387 4.9293 -132.8844 -122.5435 -125.8532 11.5849 -2.8714 -1.2271 -5.7907 4.5502 1.2405 11.5849 -2.8714 -1.2271 123.6598 -39.0886 -26.3043 52.4529 -28.9133 9.1788 33.9938 -21.5965 -27.0005 -29.7604 -3767.8026 -3122.0747 -2312.5511 136.5596 155.3345 152.9047 -69.6587 130.0253 -24.6857 -1157.3011 -999.6628 -915.0966 0.7305 39.2211 38.7931 0 -1265.776159 3.406E-9 9.823E-6 -4.3052481,3.3829441,0.922304,8.6130569,-2.1347955,-0.9123018 C01 [X(C14H27O5P1)] 1.4778615 -0.5741926 1.1168265 @ 0.000012241 -0.000003707 -0.000036639 -0.000004662 0.000008849 -0.000004477 0.000011258 0.000017735 0.000025301 0.000007092 -0.000011720 -0.000040681 -0.000002679 0.000000416 -0.000009789 0.000000119 -0.000007484 -0.000000053 0.000030267 -0.000022132 0.000034201 -0.000029629 0.000012124 -0.000000626 -0.000014371 -0.000012787 0.000014516 0.000006862 -0.000003442 0.000002623 -0.000024142 -0.000008880 -0.000002956 -0.000004324 -0.000003596 -0.000010027 -0.000000361 0.000017420 -0.000015818 -0.000011239 0.000025395 0.000016653 0.000014959 0.000006892 -0.000000219 0.000008628 -0.000011785 0.000008485 0.000009110 -0.000002160 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0.000000098 -0.000002046 -0.000004210 -0.000003583 -0.000006151 -0.000002816 -0.000000881 -0.000013760 0.000003304 -0.000000089 0.000000176 279.12056099999984 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,9,8,14,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:12.3,13.3,14.3,15.1,16.1,20.4/rA:47P4OOOO1O1C3C3CCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s4;s7;;s2;s3;s10;s11;s4s6s9;s8;s8;s9;s9;s12;s13;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000287136 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H27O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.12056099999984 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,9,8,14,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:12.3,13.3,14.3,15.1,16.1,20.4/rA:47P4OOOO1O1C3C3CCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s4;s7;;s2;s3;s10;s11;s4s6s9;s8;s8;s9;s9;s12;s13;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1386.inp" -scrdir="/scratch/" chk=000287136-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 000287136 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 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000275 0.000072 0.124612 0.025233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.499624e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.9083177791 262 600 262 83 83 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 47 47 47 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 0 0 0 279.12056099999984 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,9,8,14,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:12.3,13.3,14.3,15.1,16.1,20.4/rA:47P4OOOO1O1C3C3CCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s4;s7;;s2;s3;s10;s11;s4s6s9;s8;s8;s9;s9;s12;s13;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.745821 0.000000 1.724856 2.673841 0.000000 2.732762 2.989329 3.306621 0.000000 1.591571 2.826039 2.754196 4.140948 0.000000 3.742511 3.236185 4.970273 2.350436 4.760418 0.000000 1.863691 2.828267 2.882022 1.440667 2.943558 2.793293 0.000000 2.900451 4.065624 3.920566 2.446080 3.436737 3.414292 1.361944 0.000000 4.684609 4.024639 5.131502 2.420777 6.142635 2.479949 3.766012 4.655423 0.000000 2.776155 1.494540 4.032325 4.005353 3.221992 3.328942 3.713810 4.713828 4.713579 0.000000 2.821060 3.008382 1.493287 3.385891 4.118301 5.146358 3.589984 4.785214 4.606554 4.481631 0.000000 4.044640 2.431474 4.932389 5.028886 4.563099 4.223129 5.036389 6.139053 5.130515 1.530071 5.024443 0.000000 4.073518 4.390849 2.420938 4.807606 5.091680 6.673138 4.942119 6.008041 5.962633 5.804470 1.531137 6.213919 0.000000 3.534342 3.130451 4.377416 1.431477 4.854672 1.243957 2.461457 3.316805 1.521837 3.735569 4.304418 4.546758 5.793670 0.000000 4.293278 5.219678 5.166028 2.890066 4.946959 3.646870 2.501884 1.517230 4.620049 5.825950 5.776904 7.164653 6.990338 3.502767 0.000000 3.339026 4.770502 4.397787 3.861816 3.147581 4.604876 2.535926 1.514757 6.112692 5.229066 5.577671 6.743595 6.636071 4.710185 2.569144 0.000000 6.013047 5.351914 6.615250 3.621568 7.367678 3.000179 4.868912 5.478145 1.547087 5.775908 6.145676 6.130931 7.483955 2.518207 5.073134 6.937348 0.000000 4.880181 3.733230 5.199343 3.349331 6.327503 3.175977 4.539854 5.661282 1.555613 4.320480 4.458615 4.281091 5.740447 2.497002 5.922900 7.006080 2.563012 0.000000 5.285045 3.823363 6.354902 6.260226 5.507149 4.992969 6.180021 7.120090 6.213487 2.537702 6.555357 1.545877 7.732694 5.598267 8.087307 7.592728 6.961709 5.386017 0.000000 4.502165 4.713221 2.973405 5.895112 5.153598 7.496429 5.807266 6.876154 7.073873 5.925632 2.564653 6.179509 1.542598 6.787311 8.043410 7.274803 8.618687 6.644039 7.602472 0.000000 4.806827 4.415583 4.924035 2.383330 6.340907 3.305444 3.823943 4.688376 1.104533 5.366326 4.248403 5.844069 5.460629 2.134665 4.587838 6.173717 2.188783 2.178697 7.060311 6.728102 0.000000 3.153973 2.117247 4.610469 3.761413 3.639678 2.510844 3.528932 4.360873 4.318468 1.106740 5.062897 2.191905 6.494462 3.223571 5.280783 4.972266 5.159949 4.157206 2.810911 6.801653 5.102958 0.000000 2.845650 2.131305 4.170941 4.665484 2.704160 4.123384 4.048406 4.876373 5.706243 1.106993 4.908594 2.191959 6.106078 4.596595 6.133540 5.064165 6.771522 5.401196 2.823222 6.030770 6.299461 1.809899 0.000000 3.141103 3.372363 2.124344 2.752594 4.602946 4.758645 3.287541 4.427014 3.887681 4.853990 1.106987 5.469927 2.195454 3.741265 5.172831 5.440264 5.381599 4.003340 6.988028 3.530443 3.348605 5.220427 5.415714 0.000000 2.982718 2.514369 2.125681 3.601259 4.283556 4.918253 3.929203 5.242126 4.376113 3.884296 1.106250 4.151857 2.195515 4.175815 6.247497 6.083121 5.914131 3.882590 5.695420 2.800575 4.220353 4.554818 4.427725 1.808314 0.000000 4.367730 2.631794 5.106816 4.760546 5.198798 3.922812 5.083828 6.257676 4.391175 2.160188 4.910060 1.106387 6.140145 4.099959 7.117866 7.082810 5.340445 3.351447 2.188226 6.296915 5.137693 2.523964 3.093978 5.195588 3.968857 0.000000 4.162614 2.653321 4.734460 5.500579 4.606855 5.092381 5.458122 6.625766 5.750647 2.160254 4.771114 1.105907 5.753482 5.238328 7.765492 7.148962 6.893387 4.798981 2.190759 5.488394 6.321269 3.094135 2.516258 5.405217 3.844151 1.780432 0.000000 4.930246 5.002319 3.377547 5.214747 6.081899 7.062968 5.614846 6.721305 5.968635 6.413012 2.144094 6.647030 1.109524 6.080756 7.554949 7.500473 7.441134 5.641807 8.178653 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8.088684 2.748049 5.382507 7.086098 1.103922 2.841587 6.401921 9.098967 3.103808 4.763828 6.493940 6.037462 6.328725 5.024956 6.667287 8.119498 8.551606 1.792994 1.787939 0.000000 4.198588 3.000749 4.323580 3.185110 5.660984 3.462626 4.220759 5.482188 2.212390 3.811323 3.505608 3.756811 4.760983 2.724433 5.995804 6.727310 3.529228 1.103820 5.065962 5.575681 2.544791 3.921362 4.839423 3.227608 2.822005 2.924024 4.071188 4.706174 5.521141 3.809575 4.390672 3.835788 0.000000 5.859396 4.725417 5.972396 4.225269 7.344527 4.194379 5.507279 6.609594 2.188538 5.343513 5.024100 5.130019 6.130174 3.458175 6.759947 7.996190 2.822325 1.104532 6.190150 7.077445 2.503130 5.226298 6.427136 4.508823 4.448299 4.118117 5.554512 5.832185 6.830655 2.584019 3.816628 3.233210 1.795888 0.000000 5.150443 3.794060 5.739587 3.897700 6.444418 3.014788 4.905399 5.977305 2.198130 3.982212 5.173426 3.763474 6.510213 2.780966 6.274279 7.240650 2.789844 1.104792 4.630371 7.253642 3.097995 3.698863 5.087976 4.861505 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8.473885 7.780307 6.151505 4.524846 5.224054 6.412766 7.082774 6.394325 1.790590 1.780039 0.000000 2.824544 4.325999 3.940491 4.144942 2.206191 4.841895 2.707582 2.196089 6.416094 4.718540 5.277730 6.226121 6.277308 4.990146 3.528250 1.101156 7.386702 7.090941 7.059436 6.701701 6.526649 4.647679 4.370777 5.361744 5.720135 6.704640 6.520917 7.227339 6.102887 8.398620 7.270491 7.484966 6.673132 8.114006 7.275694 4.368590 3.792652 3.880759 0.000000 4.160754 5.396910 5.402955 4.516503 3.824404 4.773518 3.283357 2.152916 6.563650 5.597275 6.562499 7.119103 7.687468 5.114268 2.769358 1.106938 7.194508 7.508812 7.779384 8.299695 6.747333 5.172235 5.390260 6.403232 6.979363 7.487057 7.636677 8.537737 7.483611 8.264155 6.865372 7.214541 7.345281 8.522995 7.620698 3.828926 2.919783 2.708955 1.795098 0.000000 4.025179 5.597452 4.732275 4.438927 3.836571 5.514298 3.218496 2.155518 6.757032 6.207121 5.903146 7.702941 6.778832 5.458805 2.868864 1.107479 7.588151 7.725781 8.623391 7.466866 6.658399 6.017582 6.032558 5.718787 6.568592 8.018239 8.033022 7.644976 6.356567 8.571262 7.230574 7.851394 7.421632 8.657234 8.071419 3.792141 2.599161 3.405985 1.796806 1.776872 0.000000 5.399572 4.176381 6.526250 6.768479 5.298122 5.593413 6.459932 7.301757 7.039671 2.809958 6.930687 2.202689 8.040080 6.256153 8.379652 7.555154 7.838987 6.318141 1.105911 7.759639 7.846084 3.184353 2.643843 7.464820 6.146457 3.113916 2.553220 8.598337 8.810956 8.509589 8.558058 7.288283 5.919146 7.174412 5.625725 8.561796 9.344882 8.284316 6.908169 7.698948 8.578625 0.000000 5.553849 4.158345 6.797634 6.174023 5.815449 4.543762 6.138787 6.960313 5.972993 2.804918 7.024240 2.203126 8.319644 5.330332 7.773107 7.483976 6.506704 5.297481 1.105958 8.351417 6.920908 2.624602 3.195011 7.310286 6.223397 2.553777 3.115934 8.755124 9.088313 7.146459 7.252456 5.814454 5.193204 6.125717 4.419190 7.819053 8.822195 7.558728 7.074386 7.541166 8.556453 1.787458 0.000000 6.186632 4.622860 7.091269 7.065620 6.479940 5.821170 7.115178 8.120648 6.753369 3.500074 7.124059 2.195545 8.209233 6.344436 9.056774 8.651238 7.453000 5.727847 1.104533 8.005022 7.598428 3.821562 3.833046 7.580417 6.168587 2.530995 2.536696 8.551231 9.111980 7.922620 8.332780 6.880263 5.423654 6.382012 4.927095 9.028673 10.090408 8.994621 8.115670 8.865935 9.668465 1.785422 1.786284 0.000000 4.011011 4.464011 2.623146 5.843501 4.365417 7.362831 5.489551 6.460295 7.303329 5.575376 2.808309 5.997989 2.183896 6.786741 7.745729 6.654347 8.844943 6.972085 7.348899 1.103047 7.043688 6.471483 5.494325 3.837855 3.107062 6.294866 5.319405 3.104479 2.549019 9.353456 9.270173 9.250087 5.915410 7.548486 7.490763 7.776201 8.143655 8.556964 5.972371 7.657767 6.847511 7.365580 8.098292 7.849785 0.000000 4.723096 4.528737 3.432487 6.103419 5.415462 7.439301 6.123785 7.303786 6.985209 5.608308 2.849752 5.598746 2.198549 6.789887 8.479757 7.780186 8.513431 6.323443 6.980963 1.106524 6.755510 6.550335 5.776214 3.850821 2.637819 5.683478 4.806531 2.540908 3.110753 8.848451 9.108220 8.916473 5.225364 6.711939 6.839571 8.316598 9.021690 9.252038 7.173334 8.748873 8.105257 7.182328 7.797999 7.261252 1.787555 0.000000 5.533583 5.817792 3.945587 6.865991 6.096674 8.561751 6.784250 7.789620 8.027610 7.018900 3.521905 7.231646 2.196715 7.808124 8.924115 8.130671 9.563582 7.601469 8.630885 1.104982 7.599782 7.904556 7.087659 4.371953 3.829966 7.341997 6.488009 2.553244 2.519568 9.899424 10.016398 10.095814 6.543227 7.950355 8.255718 8.795867 9.267991 9.819732 7.562436 9.181028 8.218106 8.762115 9.412765 8.985398 1.791406 1.788615 0.000000 C14H27O5P 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 0 0 0 279.12056099999984 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,9,8,14,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:12.3,13.3,14.3,15.1,16.1,20.4/rA:47P4OOOO1O1C3C3CCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s4;s7;;s2;s3;s10;s11;s4s6s9;s8;s8;s9;s9;s12;s13;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2696655 0.2359756 0.2053403 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= 15931 NPrTT= 78315 LenC2= 14213 LenP2D= 42750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.40D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 253 253 253 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1265.03714246974 -1264.52653311228 0.510609357457 -1265.27462406876 -0.748090956477 -1265.56723403894 -0.292609970188 -1265.74579371807 -0.178559679123 -1265.77255483747 -0.026761119400 -1265.77499233639 -0.002437498927 -1265.77613038959 -0.001138053196 -1265.77622482273 -0.000094433136 -1265.77622990621 -0.000005083487 -1265.77604741971 0.000182486500 -1265.77604577961 0.000001640105 -1265.77604827238 -0.000002492770 -1265.77604826016 0.000000012219 -1265.77604840468 -0.000000144521 -1265.77604840874 -0.000000004057 -1265.77604840932 -0.000000000585 -1265.77604840940 -0.000000000081 -1265.77604840941 -0.000000000010 -1265.77604841 19 1.260097599093e+03 -6.828115076680e+03 2.373333111399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631087. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.44D+02 5.65D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.26D+02 2.37D+00. 141 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.66D-01 7.26D-02. 141 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 6.49D-05 7.10D-04. 68 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 3.94D-09 4.58D-06. 6 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.43D-13 6.71D-08. 1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.44D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 639 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.895 5.421 210.890 1.358 14.135 188.440 303.567 1.152 331.843 6.315 30.899 339.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4841.300S 2018-04-15T18:47:32.000+02:00 -76.48798 -18.82337 -18.78053 -18.77766 -18.77566 -18.73552 -10.03939 -9.97193 -9.94606 -9.94576 -9.94252 -9.93242 -9.90472 -9.89973 -9.89825 -9.89525 -9.89484 -9.89243 -9.88652 -9.87356 -6.45850 -4.67542 -4.67507 -4.67302 -1.02058 -0.95542 -0.94710 -0.91381 -0.86944 -0.75860 -0.73972 -0.71020 -0.70258 -0.66152 -0.63680 -0.62943 -0.62111 -0.60834 -0.58716 -0.55438 -0.52815 -0.52685 -0.51662 -0.47089 -0.46161 -0.45184 -0.43751 -0.42336 -0.42254 -0.41116 -0.40496 -0.40283 -0.39854 -0.38999 -0.38210 -0.37442 -0.36611 -0.36432 -0.36173 -0.35424 -0.35055 -0.34860 -0.34625 -0.34253 -0.32711 -0.32521 -0.32236 -0.31596 -0.31298 -0.31171 -0.30786 -0.30244 -0.29515 -0.29250 -0.28637 -0.28253 -0.27546 -0.24885 -0.23990 -0.23955 -0.23648 -0.22516 -0.22167 -0.06218 -0.05653 -0.02508 0.00994 0.04461 0.06544 0.07157 0.07459 0.07577 0.09456 0.09586 0.10043 0.10537 0.11008 0.11771 0.11887 0.12378 0.12839 0.12917 0.13225 0.13781 0.14565 0.14765 0.15241 0.15753 0.15979 0.16300 0.16825 0.16957 0.17464 0.17631 0.17899 0.17951 0.18169 0.18306 0.18779 0.19099 0.19775 0.20376 0.20671 0.21093 0.21451 0.21973 0.22058 0.22347 0.23072 0.23808 0.24841 0.25050 0.26232 0.26964 0.27864 0.28088 0.28403 0.28701 0.28971 0.29847 0.30158 0.30884 0.31407 0.31665 0.32746 0.33358 0.33611 0.34044 0.34891 0.35754 0.36502 0.36720 0.38730 0.39247 0.39516 0.40144 0.40753 0.42043 0.42324 0.43208 0.43890 0.45066 0.45981 0.46597 0.46965 0.48443 0.49229 0.50149 0.51342 0.52510 0.53768 0.55566 0.56265 0.58750 0.63087 0.63563 0.65636 0.68493 0.69145 0.72418 0.73979 0.77110 0.77703 0.79170 0.81335 0.84529 0.84603 0.86673 0.87004 0.87990 0.88414 0.89432 0.89960 0.91706 0.92754 0.94731 0.95384 0.96886 0.97721 0.98656 1.00042 1.01473 1.01669 1.03211 1.03938 1.05261 1.06072 1.06094 1.06394 1.08179 1.08747 1.09265 1.09944 1.10237 1.11489 1.12234 1.12907 1.13228 1.14341 1.15872 1.17864 1.17983 1.20029 1.20260 1.21117 1.22708 1.23097 1.25120 1.28356 1.32924 1.33819 1.34362 1.38800 1.56865 1.62114 1.69277 1.75658 1.81392 4.71634 4.72552 4.80009 6.36371 22.38466 22.40148 22.48543 22.49396 22.56500 22.59269 22.59966 22.60186 22.62050 22.64279 22.64595 22.65349 22.65897 22.73296 41.46015 41.51128 41.52600 41.55860 41.57055 166.74310 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 45 46 47 P O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.302660 -0.549946 -0.517737 -0.293589 -0.623187 -0.217650 -0.254614 0.380186 -0.183843 -0.228122 -0.217723 -0.369799 -0.368891 0.287171 -0.768966 -0.803591 -0.689572 -0.686872 -0.679345 -0.671551 0.243759 0.233760 0.232921 0.220862 0.217776 0.212374 0.215141 0.192188 0.217347 0.220401 0.220310 0.237686 0.243679 0.221604 0.224893 0.247572 0.228655 0.244291 0.306038 0.226499 0.231804 0.214874 0.214687 0.222981 0.251990 0.199803 0.211090 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 P O O O O O C C C C C C C C C C C C C C 1.302660 -0.549946 -0.517737 -0.293589 -0.623187 -0.217650 -0.254614 0.380186 0.059916 0.238558 0.220914 0.057715 0.040643 0.287171 -0.048448 -0.039250 -0.011175 0.003304 -0.026804 -0.008669 0.00000 -1.31092787e+00 2.11195718e-01 1.41382083e+00 1.95894822e+02 5.42059335e+00 2.10890448e+02 1.35758847e+00 1.41349018e+01 1.88439534e+02 -14.2237 -8.8257 -6.4416 -0.0011 -0.0010 0.0003 9.2902 14.1352 17.4678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.6085 13.5337 16.5226 25.1488 29.9993 51.1137 54.4920 64.9210 65.8470 90.3898 94.4763 99.7843 124.7992 136.6127 143.7126 160.4416 164.3785 175.4962 184.4916 203.9917 206.0251 223.9223 224.8476 229.6912 248.0564 261.4747 273.9710 281.4211 296.5980 318.4461 335.3291 361.1064 384.2458 393.3104 416.4614 442.6161 457.0058 490.9718 532.0799 618.1365 645.1395 675.1597 689.1324 705.7386 765.2056 782.2966 787.4500 871.5779 882.7527 886.0358 888.1191 894.2776 904.2057 928.0743 930.7453 948.7533 962.3212 965.6700 970.7523 1012.5039 1031.8884 1039.8605 1046.8180 1063.0475 1084.2683 1099.4628 1100.3721 1107.7949 1109.8982 1128.9947 1136.4194 1145.6657 1175.3282 1222.7794 1231.0775 1255.4296 1267.0588 1280.9384 1297.8459 1303.1499 1338.1282 1346.8986 1352.9966 1369.1860 1377.3089 1382.2148 1388.7380 1393.3736 1395.7741 1402.9929 1451.3593 1453.1670 1460.5656 1462.4844 1470.2615 1471.5514 1472.1777 1473.8423 1477.2446 1478.7367 1482.3526 1485.3146 1486.1193 1489.6381 1490.2184 1492.1891 1656.4726 1670.1304 2970.1410 2977.8314 2979.5464 2980.8147 2983.2674 2986.2163 2986.6794 2988.6130 2991.2671 3001.2240 3033.2476 3037.9792 3040.7894 3047.6211 3059.1441 3060.0752 3061.9101 3077.1808 3081.9283 3083.7188 3084.7574 3087.9840 3094.7940 3098.5258 3099.6069 3099.6686 3112.4544 3.2576 2.7641 3.3511 3.2476 3.5902 2.9897 3.1862 3.2104 1.7169 4.1039 2.5742 1.5215 2.5643 3.2780 3.2375 1.5345 2.1978 2.8629 2.6391 1.1549 1.9362 1.2101 2.0959 2.2693 2.3656 2.4570 2.7100 2.8306 3.5545 3.7574 3.9776 4.2850 3.0292 2.9435 3.4772 3.9081 4.8120 4.6647 5.3145 4.5117 4.3649 5.8076 5.4756 6.1242 1.0781 1.5590 4.7088 2.8196 3.0631 1.2053 1.9377 2.9090 1.5982 2.1432 1.2123 4.6370 1.3548 1.4506 1.3251 6.9490 4.6523 11.1099 2.8903 1.8204 1.6559 1.7103 2.1349 2.2162 1.7798 2.1679 1.6643 1.4662 1.8468 1.2133 1.2559 4.8835 1.1896 1.1012 1.3267 1.3275 1.6137 1.3245 1.4008 1.3678 1.1912 1.2117 1.2162 1.2053 1.2010 1.1850 1.0643 1.0791 1.0652 1.0461 1.0535 1.0631 1.0573 1.0600 1.0476 1.0417 1.0750 1.0722 1.0507 1.0569 1.0643 1.0757 6.3313 9.9647 1.0375 1.0569 1.0361 1.0380 1.0395 1.0561 1.0342 1.0353 1.0587 1.0590 1.0853 1.0996 1.1028 1.0964 1.0963 1.1066 1.1058 1.0999 1.0993 1.1039 1.1003 1.1011 1.1007 1.0997 1.0999 1.1006 1.0984 0.0000 0.0003 0.0005 0.0012 0.0019 0.0046 0.0056 0.0080 0.0044 0.0198 0.0135 0.0089 0.0235 0.0360 0.0394 0.0233 0.0350 0.0520 0.0529 0.0283 0.0484 0.0357 0.0624 0.0705 0.0858 0.0990 0.1198 0.1321 0.1842 0.2245 0.2635 0.3292 0.2635 0.2683 0.3553 0.4511 0.5921 0.6625 0.8865 1.0157 1.0704 1.5598 1.5321 1.7972 0.3719 0.5621 1.7203 1.2620 1.4063 0.5575 0.9005 1.3707 0.7699 1.0876 0.6187 2.4592 0.7392 0.7970 0.7357 4.1972 2.9187 7.0780 1.8661 1.2120 1.1470 1.2181 1.5230 1.6024 1.2917 1.6281 1.2664 1.1339 1.5031 1.0688 1.1214 4.5349 1.1252 1.0646 1.3166 1.3282 1.7024 1.4157 1.5108 1.5107 1.3313 1.3639 1.3820 1.3787 1.3786 1.3743 1.3209 1.3426 1.3388 1.3182 1.3417 1.3563 1.3502 1.3566 1.3469 1.3421 1.3918 1.3937 1.3672 1.3818 1.3925 1.4112 10.2355 16.3763 5.3925 5.5218 5.4192 5.4338 5.4507 5.5489 5.4354 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