Gaussian 09 GINC-KIMIK2023 CBGUSER 000256492 EM64L-G09RevD.01 24-Feb-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 226.16599999999988 0 1 AuxInfo=1/0/N:16,14,11,18,12,10,7,17,9,6,5,15,8,13,4,3,2,1/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s1s2s8;s10;s3s8;s12;s1;s17;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2019.inp" -scrdir="/scratch/" chk=000256492.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 000256492 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 17 17 17 18 18 18 13 17 13 15 5 6 7 8 9 19 20 10 21 22 11 23 24 13 15 25 12 26 27 14 28 29 30 31 32 16 33 34 35 36 37 38 39 40 18 41 42 43 44 45 1.3757 1.4649 1.2045 1.1552 1.5486 1.547 1.5541 1.5814 1.5332 1.1105 1.1079 1.5353 1.1066 1.1119 1.5257 1.1114 1.1078 1.5234 1.4552 1.1381 1.5356 1.1081 1.1113 1.5271 1.1092 1.1076 1.0991 1.0966 1.0964 1.527 1.1077 1.1071 1.0959 1.0966 1.0959 1.096 1.097 1.0951 1.5137 1.1055 1.1048 1.097 1.1009 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 7 4 4 4 9 9 19 4 4 4 10 10 21 4 4 4 11 11 23 4 4 4 13 13 15 5 5 5 12 12 26 6 6 6 14 14 28 7 7 7 30 30 31 9 9 9 16 16 33 1 1 2 10 10 10 35 35 36 12 12 12 38 38 39 1 1 1 18 18 41 17 17 17 43 43 44 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 6 7 8 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 13 15 25 15 25 25 12 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 16 33 34 33 34 34 2 8 8 35 36 37 36 37 37 38 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 118.0287 110.6541 107.6079 111.5763 111.7887 108.1813 107.0044 114.92 108.059 110.1016 109.1179 108.8857 105.3155 113.9092 110.0169 109.1683 109.3345 108.3879 105.686 114.5809 109.1181 109.0611 108.7774 109.303 105.6195 111.4875 113.9043 106.255 109.3726 107.8405 107.6969 111.3798 110.441 109.808 109.6972 109.2887 106.0814 111.3452 109.7933 110.2912 109.619 109.5712 106.0824 111.5692 110.8351 112.0881 107.06 107.7082 107.336 111.4114 109.8354 110.0782 109.6022 109.7039 106.0676 122.5405 107.563 129.8873 111.1595 111.6842 111.7837 107.2959 107.4146 107.2576 111.674 111.468 111.3038 107.1441 107.5639 107.4555 109.9569 100.6623 108.4197 113.3968 112.6917 110.9573 111.794 111.2033 111.3547 107.4038 107.6543 107.203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 3 3 15 15 8 8 9 9 -1 -2 181.5293 estimate D2E/DX2|estimate D2E/DX2 180.6699 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 17 17 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 15 15 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 9 9 9 33 33 33 34 34 34 1 1 1 41 41 41 42 42 42 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 8 18 41 42 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 13 15 25 13 15 25 13 15 25 12 26 27 12 26 27 12 26 27 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 16 33 34 16 33 34 16 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 43 44 45 43 44 45 43 44 45 -2.1975 178.8035 -76.6788 163.4367 46.9296 63.471 -58.6249 -173.1551 -174.1299 63.7742 -50.756 -57.0364 -179.1324 66.3375 65.0873 -171.7547 -56.2061 -54.8358 68.3223 -176.1292 -172.4024 -49.2443 66.3042 -175.5229 62.2555 -52.659 -53.8276 -176.0492 69.0363 64.4433 -57.7783 -172.6928 -44.6399 79.7218 -161.8812 -166.5853 -42.2236 76.1734 72.8182 -162.8201 -44.4231 -166.4221 -44.2684 72.3759 -44.9004 77.2533 -166.1023 69.5585 -168.2877 -51.6434 -175.8136 -54.2281 62.3205 60.6575 -177.7571 -61.2084 -54.0873 67.4981 -175.9533 -56.5969 -175.8045 64.2937 65.8096 -53.398 -173.2999 -179.3303 61.4621 -58.4397 -91.364 89.7357 141.7639 -37.1363 24.9131 -153.9871 -178.4353 -56.7983 59.6324 58.9823 -179.3808 -62.95 -56.9307 64.7062 -178.863 -179.6523 60.5469 -59.6333 58.6609 -61.1399 178.6799 -57.3697 -177.1705 62.6493 -59.9698 59.8413 179.7968 178.258 -61.9309 58.0246 62.1788 -178.0101 -58.0546 -52.2567 67.7854 -172.7229 59.5568 179.5989 -60.9094 -173.3344 -53.2923 66.1994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 13203 NPrTT= 65439 LenC2= 12176 LenP2D= 38812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.59D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00212 0.00236 0.00292 0.00298 0.00315 0.00403 0.00408 0.00424 0.00543 0.00563 0.00706 0.00856 0.02028 0.02937 0.03127 0.03264 0.03502 0.03525 0.03608 0.03637 0.04545 0.04594 0.04684 0.04757 0.04795 0.04822 0.04840 0.05019 0.05069 0.05261 0.05366 0.05484 0.05499 0.05537 0.05565 0.05584 0.05616 0.05653 0.05749 0.05879 0.06817 0.07334 0.08148 0.08191 0.08334 0.08377 0.08902 0.09214 0.09397 0.10266 0.11606 0.12000 0.12079 0.12213 0.12474 0.12735 0.12919 0.13778 0.14093 0.15269 0.15934 0.15966 0.15991 0.15998 0.16000 0.16000 0.16001 0.16008 0.16018 0.16049 0.16073 0.16317 0.18538 0.21179 0.21761 0.21878 0.21992 0.22184 0.23439 0.23709 0.24001 0.24327 0.25189 0.25421 0.26927 0.27969 0.28858 0.28918 0.29006 0.29104 0.29474 0.29683 0.29736 0.30065 0.30867 0.31461 0.32143 0.32459 0.32505 0.32624 0.32718 0.32775 0.32808 0.32844 0.32870 0.32914 0.32941 0.33080 0.33132 0.33370 0.33592 0.33929 0.34005 0.34012 0.34020 0.34056 0.34066 0.34119 0.34139 0.34165 0.34178 0.34234 0.35225 0.37005 0.37632 0.49831 0.88260 1.25198 RFO step: Lambda=-9.20210214D-08. 1 2 3 0.00206561 0.00000272 0.00000000 0.00000166 0.00000001 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 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.63596 2.83602 2.36091 2.25428 2.95434 2.95361 2.96534 3.02630 2.91901 2.09639 2.09396 2.92161 2.09703 2.09239 2.91811 2.09444 2.09244 2.90701 2.78834 2.09016 2.92412 2.09475 2.08857 2.91985 2.09199 2.09336 2.08786 2.08926 2.08815 2.91697 2.09595 2.09797 2.08877 2.09009 2.09081 2.09110 2.08970 2.08953 2.89212 2.08109 2.08634 2.08592 2.08404 2.08938 2.03218 1.95679 1.86118 1.96261 1.94353 1.85751 1.88219 2.07187 1.86421 1.89388 1.89249 1.88538 1.84336 2.02555 1.90182 1.90260 1.89223 1.88932 1.84382 2.05077 1.89538 1.86620 1.89951 1.89852 1.84244 1.97604 1.99232 1.85743 1.90610 1.86644 1.85667 1.94518 1.93378 1.92320 1.89898 1.89658 1.86387 1.94686 1.91877 1.92643 1.90537 1.90341 1.86086 1.95823 1.91674 1.95545 1.86420 1.89209 1.87294 1.96760 1.90204 1.90876 1.91110 1.91387 1.85716 2.16271 1.91479 2.20568 1.94339 1.93781 1.93862 1.88227 1.88181 1.87722 1.93842 1.93392 1.94641 1.87719 1.88209 1.88311 1.93560 1.80228 1.88870 1.95981 1.94608 1.92518 1.93759 1.93563 1.91126 1.90512 1.88731 1.88556 3.19125 3.15900 -0.01721 3.12423 -1.48288 2.69765 0.65684 0.98418 -1.15951 -3.13934 3.11558 0.97189 -1.00795 -1.10813 3.03137 1.05153 1.04591 -3.09618 -1.09196 -1.03782 1.10327 3.10749 -3.08466 -0.94356 1.06066 -3.09788 1.02113 -0.95933 -0.95814 -3.12231 1.18041 1.07366 -1.09051 -3.07098 -0.92800 1.26738 -2.97336 -3.07697 -0.88160 1.16084 1.11903 -2.96878 -0.92634 -3.08379 -0.96652 1.09238 -0.95425 1.16303 -3.06126 1.03555 -3.13036 -1.07146 -3.12442 -1.00821 1.03978 1.01264 3.12885 -1.10634 -0.97958 1.13664 -3.09856 -1.15031 3.06243 0.98280 1.01178 -1.05866 -3.13829 3.01095 0.94051 -1.13912 -1.78586 1.35557 2.25658 -0.88517 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0.00012 -0.00003 0.00008 -0.00009 -0.00006 0.00004 -0.00006 0.00005 -0.00005 0.00008 0.00004 -0.00005 0.00003 -0.00001 -0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00008 -0.00005 0.00002 -0.00008 0.00004 -0.00003 0.00003 0.00002 0.00005 0.00005 -0.00010 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00008 0.00002 0.00000 -0.00001 0.00002 -0.00006 -0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00004 0.00002 -0.00009 0.00005 -0.00001 0.00007 0.00039 -0.00005 -0.00029 -0.00005 -0.00017 -0.00015 -0.00017 0.00024 0.00017 0.00012 0.00043 0.00036 0.00031 0.00047 0.00040 0.00035 -0.00026 -0.00017 -0.00019 -0.00027 -0.00018 -0.00020 -0.00036 -0.00027 -0.00029 0.00025 0.00015 0.00027 0.00020 0.00011 0.00023 0.00020 0.00010 0.00022 -0.00099 -0.00108 -0.00109 -0.00077 -0.00087 -0.00088 -0.00101 -0.00110 -0.00111 -0.00106 -0.00100 -0.00092 -0.00105 -0.00099 -0.00091 -0.00103 -0.00097 -0.00089 -0.00033 -0.00034 -0.00034 -0.00039 -0.00041 -0.00040 -0.00043 -0.00044 -0.00044 -0.00143 -0.00139 -0.00135 -0.00129 -0.00125 -0.00122 -0.00149 -0.00145 -0.00142 -0.00246 -0.00221 -0.00241 -0.00217 -0.00233 -0.00208 0.00051 0.00043 0.00043 0.00047 0.00038 0.00038 0.00037 0.00029 0.00029 0.00005 0.00004 0.00005 0.00008 0.00008 0.00009 0.00009 0.00009 0.00010 -0.00020 -0.00021 -0.00023 -0.00009 -0.00010 -0.00012 -0.00011 -0.00012 -0.00014 0.00005 0.00010 0.00014 0.00001 0.00006 0.00010 0.00008 0.00014 0.00018 2.63585 2.83604 2.36087 2.25420 2.95423 2.95361 2.96551 3.02601 2.91889 2.09638 2.09394 2.92159 2.09700 2.09241 2.91812 2.09448 2.09242 2.90695 2.78833 2.09019 2.92409 2.09475 2.08856 2.91983 2.09197 2.09338 2.08782 2.08924 2.08811 2.91696 2.09594 2.09797 2.08875 2.09007 2.09079 2.09109 2.08967 2.08951 2.89205 2.08111 2.08634 2.08590 2.08400 2.08936 2.03226 1.95666 1.86112 1.96266 1.94378 1.85737 1.88222 2.07179 1.86419 1.89398 1.89260 1.88528 1.84338 2.02557 1.90183 1.90252 1.89228 1.88932 1.84384 2.05091 1.89543 1.86621 1.89947 1.89846 1.84231 1.97593 1.99237 1.85754 1.90607 1.86651 1.85657 1.94513 1.93382 1.92314 1.89903 1.89653 1.86395 1.94690 1.91873 1.92646 1.90537 1.90338 1.86087 1.95819 1.91678 1.95545 1.86416 1.89217 1.87289 1.96762 1.90196 1.90880 1.91107 1.91390 1.85717 2.16276 1.91484 2.20558 1.94340 1.93780 1.93861 1.88227 1.88181 1.87723 1.93848 1.93384 1.94643 1.87719 1.88208 1.88312 1.93554 1.80228 1.88869 1.95982 1.94612 1.92521 1.93755 1.93565 1.91117 1.90517 1.88730 1.88563 3.19164 3.15895 -0.01749 3.12418 -1.48305 2.69750 0.65667 0.98442 -1.15934 -3.13923 3.11601 0.97225 -1.00764 -1.10766 3.03176 1.05187 1.04566 -3.09635 -1.09215 -1.03809 1.10309 3.10729 -3.08501 -0.94384 1.06037 -3.09763 1.02129 -0.95906 -0.95793 -3.12220 1.18064 1.07386 -1.09041 -3.07076 -0.92898 1.26630 -2.97446 -3.07775 -0.88246 1.15997 1.11802 -2.96988 -0.92745 -3.08485 -0.96752 1.09146 -0.95530 1.16203 -3.06217 1.03452 -3.13133 -1.07236 -3.12475 -1.00855 1.03944 1.01224 3.12845 -1.10674 -0.98001 1.13619 -3.09900 -1.15174 3.06104 0.98145 1.01049 -1.05991 -3.13950 3.00946 0.93906 -1.14053 -1.78832 1.35336 2.25416 -0.88734 0.25189 -2.88962 -3.13141 -1.00585 1.01773 1.01431 3.13987 -1.11973 -1.00902 1.11654 3.14013 -3.13775 1.04784 -1.04019 1.02148 -1.07611 3.11905 -1.00541 -3.10301 1.09215 -1.04653 1.03876 3.13680 3.11626 -1.08163 1.01640 1.08464 -3.11325 -1.01522 -0.97254 1.14868 -3.05515 1.03382 -3.12814 -1.04878 -3.07857 -0.95735 1.12200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000015 0.009483 0.002065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.594306e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 17 17 17 18 18 18 13 17 13 15 5 6 7 8 9 19 20 10 21 22 11 23 24 13 15 25 12 26 27 14 28 29 30 31 32 16 33 34 35 36 37 38 39 40 18 41 42 43 44 45 1.3949 1.5008 1.2493 1.1929 1.5634 1.563 1.5692 1.6015 1.5447 1.1094 1.1081 1.546 1.1097 1.1072 1.5442 1.1083 1.1073 1.5383 1.4755 1.1061 1.5474 1.1085 1.1052 1.5451 1.107 1.1078 1.1048 1.1056 1.105 1.5436 1.1091 1.1102 1.1053 1.106 1.1064 1.1066 1.1058 1.1057 1.5304 1.1013 1.104 1.1038 1.1028 1.1057 -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 = -0.0001|-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 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 13 5 5 5 6 6 7 4 4 4 9 9 19 4 4 4 10 10 21 4 4 4 11 11 23 4 4 4 13 13 15 5 5 5 12 12 26 6 6 6 14 14 28 7 7 7 30 30 31 9 9 9 16 16 33 1 1 2 10 10 10 35 35 36 12 12 12 38 38 39 1 1 1 18 18 41 17 17 17 43 43 44 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 6 7 8 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 13 15 25 15 25 25 12 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 16 33 34 33 34 34 2 8 8 35 36 37 36 37 37 38 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 116.4355 112.1157 106.6377 112.4491 111.356 106.4275 107.8415 118.7095 106.8116 108.5115 108.4315 108.0241 105.617 116.0556 108.966 109.0109 108.4167 108.2503 105.6433 117.5002 108.5974 106.9254 108.8338 108.7771 105.5639 113.2188 114.1513 106.4226 109.2114 106.9389 106.3792 111.4509 110.7976 110.1911 108.8033 108.6661 106.7921 111.5466 109.9376 110.3766 109.1699 109.0572 106.6194 112.1982 109.8211 112.039 106.8109 108.4088 107.3117 112.7353 108.9789 109.364 109.498 109.6567 106.4072 123.9142 109.7096 126.3762 111.348 111.0282 111.0746 107.8459 107.8198 107.5569 111.0636 110.8056 111.5211 107.5549 107.836 107.8942 110.9018 103.2632 108.2147 112.2889 111.5022 110.3049 111.016 110.9033 109.5071 109.1551 108.1348 108.0346 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0 A83 3 15 8 9 -1 182.845 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 17 17 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 15 15 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 9 9 9 33 33 33 34 34 34 1 1 1 41 41 41 42 42 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 13 13 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 8 18 41 42 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 13 15 25 13 15 25 13 15 25 12 26 27 12 26 27 12 26 27 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 16 33 34 16 33 34 16 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 43 44 45 43 44 45 43 44 -0.9859 179.0053 -84.9626 154.5641 37.6343 56.3894 -66.4348 -179.8712 178.5095 55.6854 -57.7511 -63.4912 173.6846 60.2482 59.9264 -177.398 -62.5646 -59.4629 63.2127 178.0461 -176.7377 -54.0621 60.7713 -177.4953 58.5067 -54.9657 -54.8972 -178.8952 67.6324 61.5162 -62.4817 -175.9542 -53.1703 72.6157 -170.3612 -176.2976 -50.5117 66.5115 64.1157 -170.0983 -53.0752 -176.6883 -55.3773 62.5888 -54.6744 66.6366 -175.3973 59.3325 -179.3565 -61.3904 -179.0163 -57.766 59.5752 58.0199 179.2702 -63.3886 -56.1258 65.1244 -177.5343 -65.908 175.4644 56.3106 57.9709 -60.6567 -179.8105 172.5148 53.8872 -65.2666 -102.3224 77.6686 129.2923 -50.7167 14.5653 -165.4437 -179.4459 -57.6558 58.2874 58.0889 179.8791 -64.1778 -57.8337 63.9564 179.8996 -179.7825 60.0345 -59.6013 58.5218 -61.6612 178.7031 -57.6111 -177.7941 62.5701 -59.9501 59.529 179.7386 178.5537 -61.9672 58.2424 62.1518 -178.3691 -58.1595 -55.7251 65.8089 -175.0551 59.2332 -179.2327 -60.0967 -176.394 -54.86 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:16,14,11,18,12,10,7,17,9,6,5,15,8,13,4,3,2,1/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s1s2s8;s10;s3s8;s12;s1;s17;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264047 0.000000 4.552564 3.660706 0.000000 3.211953 3.357556 3.563321 0.000000 3.786558 3.189702 4.120508 1.548589 0.000000 4.579266 4.635089 3.522340 1.547047 2.545891 0.000000 3.089357 4.078508 4.925057 1.554141 2.503908 2.567803 0.000000 2.340545 2.474909 2.610194 1.581381 2.588439 2.533938 2.520634 0.000000 4.584755 3.229053 3.561937 2.598029 1.533221 3.120921 3.914909 3.094812 0.000000 5.710701 5.848300 4.975185 2.583777 3.119360 1.535332 3.043187 3.936751 3.839641 0.000000 3.546780 5.025315 5.311772 2.591506 3.904880 3.044721 1.525723 3.070969 5.177192 3.522879 0.000000 5.770166 4.234356 4.935369 3.931788 2.534825 4.394741 5.031363 4.580467 1.535578 4.726337 6.420403 0.000000 1.375676 1.204505 3.438252 2.566428 2.918276 3.885711 3.114794 1.523437 3.380087 5.140337 3.883680 4.630886 0.000000 7.036691 7.081726 5.494115 3.927390 4.466580 2.529062 4.485712 5.058753 4.849643 1.527116 4.680349 5.640339 6.399232 0.000000 3.506543 2.904536 1.155247 2.546254 3.266585 2.841950 3.827566 1.455218 3.086620 4.354768 4.274977 4.585135 2.430901 5.145561 0.000000 6.792038 4.935117 5.144890 5.119040 3.892347 5.392932 6.381989 5.493987 2.530206 5.825575 7.691349 1.527047 5.528646 6.487194 5.123342 0.000000 1.464909 2.726487 5.726781 4.511394 4.767694 5.960884 4.254570 3.729130 5.498654 7.011908 4.769544 6.455934 2.435655 8.396763 4.768071 7.431451 0.000000 2.439462 3.149583 6.522326 4.708993 4.564351 6.250068 4.307537 4.385005 5.405907 7.056526 5.141485 6.061869 3.099876 8.535989 5.520645 7.153166 1.513712 0.000000 4.679680 4.261075 5.013296 2.167382 1.110501 2.750493 2.740507 3.536200 2.167777 2.723951 4.141213 2.656229 3.965748 4.069833 4.215779 4.116670 5.617873 5.229229 0.000000 3.324856 2.750768 4.705653 2.191988 1.107879 3.506351 2.661634 2.884692 2.162820 4.075199 4.140298 2.847257 2.634070 5.495951 3.775319 4.224894 4.030544 3.594821 1.763672 0.000000 4.680701 5.065861 3.529268 2.188592 3.503446 1.106605 2.884216 2.674242 4.072959 2.169525 2.783396 5.432697 4.163679 2.774427 2.910011 6.352284 6.131017 6.635027 3.793534 4.352177 0.000000 5.061254 4.643639 2.917190 2.181564 2.748333 1.111879 3.522071 2.806908 2.724002 2.161140 4.090154 3.979447 4.113808 2.709026 2.556062 4.715673 6.410811 6.735527 3.052985 3.794201 1.768098 0.000000 2.396058 3.615142 5.288577 2.186808 2.744848 3.519716 1.111446 2.713586 4.151619 4.084466 2.157509 5.172214 2.719941 5.559179 4.141699 6.536507 3.323540 3.240634 3.135086 2.434916 3.853839 4.348839 0.000000 4.061142 4.868892 5.729020 2.183390 2.661849 2.878307 1.107830 3.490167 4.150163 2.770276 2.161616 5.011193 4.044754 4.241685 4.688930 6.453493 5.078415 4.850572 2.430404 2.856083 3.372326 3.846672 1.767949 0.000000 2.355402 3.289548 3.137166 2.191705 3.515177 2.874653 2.574209 1.138093 4.189956 4.222661 2.514454 5.676560 2.162981 5.260042 2.102334 6.614110 3.805537 4.678396 4.328598 3.771792 2.586310 3.365901 2.814819 3.645845 0.000000 5.159163 3.939956 3.117003 2.753354 2.182971 2.697587 4.225429 3.246530 1.108103 3.437295 5.283879 2.175529 3.933336 4.160842 2.883633 2.768523 6.237910 6.315173 2.629562 3.082441 3.597235 1.968923 4.697738 4.467730 4.244428 0.000000 4.151955 2.407522 3.079642 2.956651 2.177271 3.682273 4.277320 2.863844 1.111291 4.683702 5.454154 2.172640 2.828923 5.690064 2.671498 2.747043 4.960608 5.030195 3.081034 2.444871 4.455935 3.251471 4.327834 4.738070 3.998891 1.773436 0.000000 5.921882 5.792385 5.336020 2.793719 2.733072 2.177350 3.307309 4.280464 3.396939 1.109176 4.161320 3.973857 5.261413 2.167906 4.716696 5.141482 7.101562 6.935365 2.026291 3.664115 3.089262 2.544553 4.191214 2.821618 4.788199 3.141107 4.392908 0.000000 5.677577 6.202471 5.697343 2.863334 3.562569 2.182506 2.715702 4.242868 4.593352 1.107554 2.955098 5.472784 5.367577 2.166079 4.938255 6.702800 6.935774 6.935889 3.104290 4.325663 2.519822 3.087511 3.776356 2.249205 4.319065 4.368276 5.390571 1.771319 0.000000 3.078783 4.708948 4.843058 2.844059 4.273848 3.347749 2.183732 2.715283 5.367961 4.190576 1.099063 6.739296 3.508573 5.245206 3.838060 7.893720 4.359235 5.045276 4.748588 4.468274 2.872512 4.244003 2.550166 3.089747 1.830127 5.446110 5.436877 4.891521 3.815755 0.000000 3.958317 5.700751 6.358144 3.535870 4.676245 4.074822 2.172713 4.014294 6.056383 4.331297 1.096641 7.201797 4.576010 5.478884 5.296309 8.545535 4.951355 5.207708 4.807983 4.737207 3.838598 5.145066 2.457772 2.515394 3.418665 6.259708 6.338286 4.891123 3.565983 1.765716 0.000000 4.514946 5.774741 5.430334 2.909214 4.267657 2.772197 2.188144 3.568721 5.434841 2.997018 1.096400 6.671557 4.658110 3.904143 4.523575 7.892967 5.808284 6.186353 4.349097 4.735796 2.319077 3.837956 3.087636 2.514514 3.029180 5.335363 5.839424 3.836270 2.354125 1.772875 1.766708 0.000000 5.597067 4.060242 5.566628 4.267924 2.756380 5.035240 5.133516 4.862054 2.177012 5.367390 6.608138 1.107713 4.586422 6.446254 5.086930 2.166536 6.053411 5.450722 2.898810 2.622026 6.061643 4.792819 5.049222 5.091013 5.948255 3.093395 2.538453 4.582882 5.957817 6.939550 7.273918 7.009363 0.000000 6.394396 5.124365 5.584311 4.149183 2.782472 4.384115 5.115956 5.108389 2.179677 4.345761 6.492580 1.107121 5.348923 5.164154 5.204587 2.167397 7.151048 6.670956 2.444825 3.245763 5.477071 4.043849 5.394431 4.870508 6.129564 2.534391 3.094085 3.428092 5.078443 6.967303 7.232074 6.619406 1.769631 0.000000 7.866538 7.957186 6.565639 4.750140 5.134619 3.488573 5.107613 6.012564 5.586157 2.177415 5.309951 6.172539 7.287663 1.095856 6.192363 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4.209100 6.537735 3.657570 3.368096 2.957828 2.415118 3.832585 4.358730 0.000000 4.358263 4.739467 5.805111 2.167968 2.648734 2.850025 1.107274 3.513203 4.120736 2.832661 2.170566 4.987387 4.069579 4.294475 4.724372 6.441326 5.396900 5.102477 2.307235 2.937484 3.276846 3.842597 1.764370 0.000000 2.363890 3.310538 3.141787 2.188512 3.541439 2.767092 2.681115 1.106063 4.305984 4.198090 2.665333 5.751040 2.140392 5.156686 2.078698 6.772576 3.860293 4.701408 4.326086 3.783075 2.459868 3.144316 3.022213 3.715272 0.000000 5.737212 4.436290 3.579244 2.927706 2.197889 2.847281 4.324909 3.632431 1.108494 3.270092 5.509604 2.174595 4.470191 4.087366 3.321949 2.793689 6.851359 7.122608 2.560485 3.093759 3.866777 2.274611 4.788092 4.396317 4.528664 0.000000 4.692944 2.939867 2.902539 2.968771 2.187701 3.582931 4.356096 2.989202 1.105224 4.503347 5.577319 2.170394 3.308326 5.519023 2.591092 2.788247 5.604221 5.999553 3.089383 2.507571 4.428743 3.111607 4.463373 4.750754 4.060955 1.777121 0.000000 6.283992 5.859382 5.318847 2.882409 2.816182 2.187016 3.498619 4.336382 3.242227 1.107035 4.404360 4.042378 5.434424 2.176297 4.706747 5.064263 7.529028 7.534623 2.249712 3.836574 3.091022 2.534240 4.349413 3.011820 4.796238 2.741746 4.157735 0.000000 5.931610 6.184215 5.849428 2.903200 3.541966 2.193179 2.816462 4.315597 4.481623 1.107756 3.182164 5.469009 5.452417 2.175369 5.044154 6.650098 7.219220 7.201956 3.056752 4.379647 2.533073 3.091542 3.847272 2.271510 4.389341 4.172172 5.235864 1.775990 0.000000 2.855728 4.586303 5.259847 3.006162 4.390023 3.586666 2.212329 2.890335 5.627506 4.483493 1.104847 6.914156 3.389661 5.511664 4.170200 8.184424 4.076373 4.463988 4.780720 4.496363 3.098342 4.444327 2.527509 3.105690 2.141079 5.889977 5.685732 5.206654 4.128273 0.000000 4.102582 5.595217 6.641709 3.590873 4.691594 4.115221 2.182812 4.148783 6.139086 4.426216 1.105587 7.211907 4.567470 5.524004 5.514129 8.626841 5.059163 4.913113 4.682143 4.779820 3.825815 5.172407 2.509389 2.464435 3.687000 6.400870 6.479422 5.057465 3.680267 1.774700 0.000000 4.402601 5.620306 5.593719 2.933522 4.322844 2.812974 2.210460 3.532580 5.526584 3.204189 1.105000 6.804359 4.516332 4.042074 4.606655 8.061228 5.705569 5.925139 4.387927 4.786990 2.242583 3.834987 3.108874 2.570990 2.969587 5.508180 5.857902 4.096285 2.665697 1.792426 1.780565 0.000000 5.857315 3.919204 5.408671 4.273321 2.769324 5.158704 5.112306 4.814500 2.177350 5.530901 6.618649 1.109126 4.642403 6.742339 4.944445 2.180760 6.360075 6.169300 3.035964 2.518107 6.170667 5.010975 4.912011 5.111858 5.891808 3.087757 2.519507 4.788345 6.016203 6.957133 7.235421 7.079747 0.000000 6.728177 5.141525 5.808356 4.250980 2.780853 4.685330 5.090211 5.245171 2.183147 4.589040 6.567294 1.110200 5.535948 5.637504 5.371663 2.183609 7.485921 7.267839 2.496844 3.103468 5.788689 4.547175 5.211946 4.787285 6.230918 2.531045 3.088076 3.631900 5.122339 7.131280 7.169739 6.799647 1.777168 0.000000 8.071392 8.041836 6.668291 4.827262 5.237438 3.523522 5.227904 6.055723 5.545701 2.202855 5.490884 6.392781 7.404728 1.105330 6.258632 7.146311 9.448915 9.578064 4.743078 6.272286 3.781281 3.768312 6.269661 4.745339 6.154468 4.769349 6.321846 2.523840 2.516682 6.300236 6.045117 4.708381 7.244291 5.943485 0.000000 7.473819 7.212213 5.203340 4.289119 4.723218 2.819519 5.179406 5.205253 4.657881 2.199345 5.551701 5.685790 6.640882 1.106029 5.028206 6.214134 8.898987 9.262363 4.572110 5.823987 3.130618 2.551251 6.187966 5.016481 5.392805 3.716663 5.228449 2.539626 3.103117 6.126657 6.367367 4.837649 6.618753 5.510354 1.787277 0.000000 7.170496 7.472563 5.735092 4.297610 5.188198 2.816946 4.740119 5.178680 5.592356 2.200219 4.632774 6.778394 6.647647 1.106408 5.335782 7.566641 8.629756 8.987452 5.021142 6.194238 2.567164 3.098847 5.841279 4.608562 5.022108 4.869833 6.118858 3.104449 2.545129 5.229443 5.331728 3.694039 7.557607 6.594748 1.787287 1.784857 0.000000 7.794192 5.945103 5.301854 5.415162 4.273844 5.439417 6.708994 5.957479 2.841705 5.595174 8.025577 2.198853 6.427736 6.165478 5.413543 1.106565 8.645580 8.810076 4.435925 4.778550 6.450678 4.772334 6.969342 6.653036 6.954519 2.608597 3.154433 4.792222 6.478900 8.403510 8.848931 8.085122 3.108218 2.551239 6.591679 5.577189 7.084099 0.000000 7.048111 4.917536 4.859123 5.428227 4.261271 5.850457 6.720173 5.576721 2.834131 6.389979 8.062415 2.195025 5.668672 7.191271 4.986421 1.105823 7.682113 7.918300 4.756209 4.413492 6.793765 5.216009 6.740881 6.885312 6.647408 3.152348 2.596063 5.718621 7.204851 8.250516 8.896499 8.318164 2.542854 3.107667 7.787050 6.677592 7.989372 1.784795 0.000000 8.110629 6.041172 6.396083 6.163581 4.754194 6.564714 7.251517 6.691862 3.538271 6.721867 8.707781 2.203994 6.783268 7.535415 6.359653 1.105733 8.690745 8.640143 4.861888 4.885114 7.620470 6.080838 7.261302 7.152274 7.769252 3.811178 3.803983 5.827561 7.438824 9.084793 9.413803 8.960060 2.529596 2.532055 7.904186 7.102885 8.480518 1.787924 1.787985 0.000000 2.055097 3.766826 6.257858 5.440514 6.079253 6.696750 5.069889 4.428331 6.985622 7.910093 5.019606 7.916968 3.280999 9.142649 5.361668 9.007776 1.101266 2.198528 6.848368 5.455554 6.557067 7.148606 4.346457 6.038824 4.227765 7.731162 6.534629 8.272596 7.787072 4.200170 5.257131 5.953598 7.437385 8.512178 10.019258 9.489061 9.058710 9.628096 8.683359 9.748576 0.000000 2.122975 2.463483 5.514742 5.117330 5.359021 6.489797 5.147339 4.056468 5.978456 7.746597 5.588051 6.728831 2.582749 9.034595 4.732751 7.671846 1.104046 2.190853 6.246109 4.611432 6.606732 6.738778 4.367549 6.071921 4.297216 6.841683 5.389108 7.906640 7.817265 4.942424 6.020899 6.503357 6.148497 7.457955 9.927487 9.221181 9.136317 8.389919 7.241245 8.348611 1.809845 0.000000 2.731357 4.016646 7.079216 4.898953 5.249629 6.314806 3.995239 4.650244 6.497068 7.127695 4.237062 7.173605 3.623379 8.547717 5.966792 8.522457 2.184576 1.103823 5.669937 4.481022 6.400120 7.016656 2.989010 4.625017 4.664935 7.322706 6.426813 7.325422 6.761445 3.930760 4.098306 5.338669 6.607364 7.483534 9.219122 9.082466 8.627608 9.195555 8.488355 9.119062 2.553455 3.108540 0.000000 2.809199 2.872323 6.467222 4.603794 4.469848 6.156792 4.162510 4.346749 5.464482 7.013642 4.950724 5.901153 3.049275 8.496187 5.449662 7.152578 2.182401 1.102824 5.003900 3.482673 6.505919 6.657079 3.095414 4.742217 4.768804 6.440198 5.313347 6.981300 6.864790 4.757306 5.091898 5.998511 5.176885 6.328576 9.185972 8.864665 8.768609 7.948033 7.055374 7.659805 3.111631 2.514097 1.798199 0.000000 3.448583 4.153990 7.629351 6.076018 6.172354 7.575862 5.481683 5.571212 7.162319 8.508563 5.884914 7.650498 4.202895 9.948414 6.651822 8.841365 2.166751 1.105651 6.724488 5.234592 7.740375 8.108662 4.432686 6.138587 5.739393 8.112409 6.902234 8.598196 8.277577 5.467637 5.859118 6.970598 6.900471 8.111882 10.668216 10.360906 10.090155 9.651802 8.648229 9.340794 2.536855 2.553800 1.789030 1.787086 0.000000 0.4253819 0.2880988 0.2249543 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= 226 227 228 228 228 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13203 NPrTT= 65439 LenC2= 12073 LenP2D= 38269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.79D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 228 228 229 229 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -791.401037521535 -791.424579159843 -0.023541638308 -791.712669758227 -0.288090598385 -790.682682325426 1.029987432801 -791.795946840010 -1.113264514584 -791.898345905997 -0.102399065987 -791.900047740204 -0.001701834208 -791.900181503454 -0.000133763249 -791.900251953259 -0.000070449805 -791.900258058018 -0.000006104759 -791.900354125792 -0.000096067774 -791.900354837844 -0.000000712051 -791.900354497059 0.000000340784 -791.900354935413 -0.000000438353 -791.900354948997 -0.000000013584 -791.900354949643 -0.000000000646 -791.900354949919 -0.000000000276 -791.900354949959 -0.000000000040 -791.900354949961 -0.000000000001 -791.900354950 19 7.885624612577e+02 -4.761010570186e+03 1.721398378882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13881695e+00 -1.19757830e+00 1.36725375e+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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002639101 -0.019083672 -0.006333582 0.013596748 0.066886126 0.010903339 0.047498192 0.036351543 -0.059519034 -0.003452694 -0.001797720 0.006077155 0.001629604 0.001010243 0.001246581 0.002945301 0.001838892 -0.001913090 -0.003364305 0.000204303 0.005956819 -0.005703520 -0.011584695 -0.007390254 -0.000904579 0.003893358 -0.000473463 -0.001456081 -0.000183964 0.003678997 -0.002229808 -0.004577318 -0.000376784 -0.000497217 0.000276142 0.000027223 -0.010602807 -0.053294936 -0.015488473 0.003996802 -0.002396443 0.001562306 -0.041100300 -0.032428341 0.049777701 0.002257609 0.004507630 0.002010368 -0.009441115 -0.002307274 -0.004481167 0.001682390 0.005694414 0.009810561 -0.001388306 0.000503120 -0.001190416 -0.001274306 -0.000203595 0.000091324 -0.000334161 -0.001141490 -0.000967192 -0.002413662 -0.003696400 0.000372331 0.003552470 -0.001504203 -0.001324521 0.001379261 0.001032871 -0.000958924 0.009022355 0.016401213 0.007297642 0.001351190 0.001797940 0.002444119 0.002879471 -0.001341004 0.002675921 0.000983656 -0.001463051 -0.001444964 0.000449336 -0.000326763 -0.000375471 -0.003622577 -0.001214309 -0.002812753 -0.003992431 -0.002959394 0.002301885 0.003887935 -0.003557015 -0.001639730 -0.001404435 0.000035511 0.000193078 0.000785374 -0.001913012 0.000384230 0.003503428 -0.003997432 0.003953011 0.003064831 0.005091512 -0.001866966 -0.002427133 -0.003624668 -0.005299323 0.004403545 -0.003040614 -0.004049640 -0.004065532 0.003068130 -0.002764572 0.003668750 0.004103989 0.004998283 -0.003022983 0.006170974 0.003111606 -0.001996565 0.000683066 0.001663270 -0.000885354 -0.005542948 0.000480467 0.000855706 0.001765916 -0.001131853 -0.005174981 0.001863367 0.000783957 0.066886126 0.012878233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.915797321517 -791.915814533214 -0.000017211697 -791.915814462952 0.000000070262 -791.915814558134 -0.000000095182 -791.915814583457 -0.000000025323 -791.915814585465 -0.000000002008 -791.915814585653 -0.000000000188 -791.915814585660 -0.000000000007 -791.915814585684 -0.000000000024 -791.915814586 9 7.876949164230e+02 -4.696402710126e+03 1.689677912272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 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= 27495 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 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 -18.821252 -18.776260 -14.012947 -10.046943 -9.968564 -9.961512 -9.949250 -9.937449 -9.905653 -9.902612 -9.896226 -9.895855 -9.890765 -9.890499 -9.884532 -9.882815 -9.879214 -9.871905 -1.022443 -0.946161 -0.837331 -0.777779 -0.725537 -0.706908 -0.702473 -0.690864 -0.659030 -0.626878 -0.604136 -0.594503 -0.547796 -0.544882 -0.519810 -0.508512 -0.495414 -0.477963 -0.458934 -0.443804 -0.427479 -0.419687 -0.410207 -0.402304 -0.394406 -0.387088 -0.376844 -0.374427 -0.368121 -0.364381 -0.353042 -0.351793 -0.345420 -0.338753 -0.334188 -0.323190 -0.321945 -0.314063 -0.311974 -0.308535 -0.299886 -0.299443 -0.296125 -0.292720 -0.286129 -0.283864 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2.065241 1.977923 1.953124 2.045011 2.134117 2.122224 2.282006 2.270167 2.690656 2.577588 3.857334 2.796044 2.881442 2.916937 2.913423 3.072184 2.842437 2.914516 2.884152 3.102629 2.871867 3.059002 3.081127 2.914886 2.800995 2.782368 2.758774 2.942775 2.654391 2.609261 2.751445 2.631400 2.588784 2.620905 2.689787 2.849606 2.869789 2.753479 2.668714 2.777468 2.772671 2.718080 2.743538 2.845226 2.779173 2.801508 2.684271 2.841265 2.817990 2.755722 2.818925 3.480524 3.201313 2.943145 3.118961 3.162784 5.052473 5.345400 57.409589 57.406012 57.410508 57.411636 57.412983 57.408634 57.380875 57.397847 57.398718 57.393915 57.382659 57.395333 57.383991 57.380354 57.392055 80.059424 105.848617 105.838872 7.876949164230D+02 PT5397S 2018-02-24T03:02:42.000+01:00 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 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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 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 -18.82125 -18.77626 -14.01295 -10.04694 -9.96856 -9.96151 -9.94925 -9.93745 -9.90565 -9.90261 -9.89623 -9.89586 -9.89077 -9.89050 -9.88453 -9.88281 -9.87921 -9.87190 -1.02244 -0.94616 -0.83733 -0.77778 -0.72554 -0.70691 -0.70247 -0.69086 -0.65903 -0.62688 -0.60414 -0.59450 -0.54780 -0.54488 -0.51981 -0.50851 -0.49541 -0.47796 -0.45893 -0.44380 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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 43 H 1S 2S 44 H 1S 2S 45 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13243 0.85924 0.95223 0.90484 0.98150 1.19515 1.23138 0.15524 0.40238 0.45433 1.13254 0.85912 0.97723 0.85585 1.29706 1.04757 1.03092 0.43974 0.21972 0.35109 1.16044 0.82960 0.95212 0.76067 0.88707 0.87454 0.94760 0.20580 0.20360 0.18765 1.17447 0.81384 0.72292 0.57020 0.84776 0.85646 0.82642 -0.06376 -0.03597 -0.11033 1.17429 0.81408 0.71821 0.68440 0.90298 0.88298 0.87416 0.14615 0.10030 0.16831 1.17429 0.81412 0.71897 0.68524 0.87896 0.89821 0.88416 0.11011 0.15267 0.14746 1.17429 0.81412 0.72005 0.66271 0.89745 0.87421 0.88387 0.14326 0.09346 0.16619 1.17426 0.81389 0.72294 0.67503 0.87799 0.90184 0.87922 0.06471 0.06509 0.05904 1.17428 0.81419 0.72172 0.63636 0.89204 0.88248 0.88877 0.14090 0.10401 0.11702 1.17428 0.81425 0.72171 0.62494 0.87658 0.89605 0.88458 0.10357 0.15457 0.15098 1.17423 0.81433 0.72089 0.70561 0.91300 0.88808 0.90949 0.22136 0.18203 0.21486 1.17431 0.81426 0.72330 0.61699 0.89364 0.87866 0.87632 0.12886 0.09637 0.14705 1.17464 0.81381 0.80140 0.29116 0.83129 0.84635 0.75213 0.06242 0.07637 0.15769 1.17426 0.81435 0.72390 0.69496 0.89141 0.90701 0.90178 0.18075 0.21040 0.19848 1.17463 0.81362 0.78160 0.35993 0.82611 0.81855 0.86330 0.19590 0.19572 0.18826 1.17426 0.81435 0.72459 0.68674 0.89599 0.89280 0.91147 0.19804 0.18878 0.21586 1.17445 0.81418 0.75163 0.60871 0.75607 0.91739 0.89872 0.09659 0.15667 0.08567 1.17422 0.81440 0.72759 0.67718 0.93238 0.93264 0.85498 0.22760 0.21880 0.10656 0.51396 0.29786 0.51352 0.27170 0.51453 0.29265 0.51327 0.25559 0.51573 0.26673 0.51432 0.27408 0.50337 0.21612 0.51488 0.29292 0.51336 0.25277 0.51558 0.26904 0.51598 0.27497 0.51177 0.25522 0.51001 0.27147 0.51210 0.26218 0.51383 0.28577 0.51445 0.30050 0.51109 0.27076 0.51043 0.27326 0.51076 0.27975 0.51101 0.28026 0.51042 0.26947 0.51162 0.27600 0.51557 0.25622 0.50991 0.24966 0.50841 0.26495 0.50842 0.24289 0.50648 0.26974 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268725 -0.210834 -0.009102 0.398000 -0.465851 -0.464183 -0.429611 -0.234023 -0.371760 -0.401511 -0.743868 -0.349759 0.192760 -0.697303 -0.217613 -0.702894 -0.260083 -0.666355 0.188177 0.214779 0.192826 0.231139 0.217536 0.211596 0.280505 0.192206 0.233877 0.215377 0.209052 0.233014 0.218518 0.225722 0.200402 0.185051 0.218150 0.216309 0.209487 0.208732 0.220113 0.212380 0.228217 0.240432 0.226639 0.248694 0.223782 0.00000 -1.15851168e+00 -1.27844091e+00 1.26166087e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9446 -3.2495 3.2068 5.4327 -98.3876 -116.6713 -122.2107 -4.0698 2.7538 4.8170 14.0356 -4.2481 -9.7875 -4.0698 2.7538 4.8170 -97.7990 12.2412 29.7783 -7.5493 22.0291 8.7000 -24.7346 -7.2989 4.4266 5.4795 -3584.6564 -2534.4872 -1256.4485 -16.6228 -59.6849 86.3188 -115.5709 10.2560 -62.1719 -1080.6207 -847.8991 -614.5082 -41.1133 -2.2452 8.8384 0 -791.9158146 4.362E-9 2.004E-5 10.4351571,-3.1583671,-7.27679,-3.0257925,2.0474044,3.5813051 C01 [X(C15H27N1O2)] -1.1585117 -1.2784409 1.2616609 @ 0.000023240 0.000017065 0.000007373 -0.000002030 -0.000041244 -0.000016258 -0.000073967 -0.000059164 0.000087633 -0.000001688 0.000044539 -0.000030381 0.000020551 0.000001387 -0.000035003 0.000005973 0.000010155 -0.000011720 -0.000010110 0.000004632 0.000018459 0.000007529 0.000016483 0.000038728 -0.000010807 -0.000007868 -0.000018000 0.000005736 0.000014340 -0.000013803 0.000006479 -0.000026897 0.000005088 -0.000006654 -0.000009562 -0.000014710 0.000012768 -0.000017579 0.000034654 0.000011338 -0.000003673 -0.000006065 0.000068964 0.000060219 -0.000077645 0.000006379 0.000021819 -0.000008604 -0.000029480 0.000006963 0.000020166 0.000038984 -0.000008724 0.000020835 -0.000008673 -0.000004449 -0.000000061 0.000004257 0.000006728 0.000009844 0.000003304 0.000013557 0.000004051 0.000002503 0.000007684 0.000002129 -0.000007579 -0.000009352 0.000005092 -0.000008158 0.000002437 -0.000001207 -0.000002442 -0.000011472 -0.000012319 -0.000007414 -0.000004979 0.000001141 -0.000013985 0.000003173 -0.000005587 0.000004414 0.000001391 -0.000014438 0.000009095 -0.000006788 0.000003510 -0.000001672 -0.000009523 0.000026980 0.000006855 -0.000002000 -0.000005814 -0.000008268 0.000007547 0.000011931 -0.000004714 0.000002029 -0.000005053 0.000002963 0.000007655 -0.000006318 -0.000000523 0.000010429 -0.000011927 -0.000006197 0.000001007 -0.000001866 0.000005698 0.000008506 0.000001349 -0.000007817 0.000013064 -0.000005375 -0.000008221 -0.000010956 0.000001078 -0.000002703 0.000000006 -0.000016242 -0.000008029 -0.000013145 0.000009889 -0.000000403 -0.000011688 0.000011293 -0.000003620 0.000001089 0.000004269 -0.000009754 -0.000012159 -0.000002152 -0.000002123 -0.000012684 -0.000004945 226.16599999999988 AuxInfo=1/0/N:16,14,11,18,12,10,7,17,9,6,5,15,8,13,4,3,2,1/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s1s2s8;s10;s3s8;s12;s1;s17;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000256492 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:16,14,11,18,12,10,7,17,9,6,5,15,8,13,4,3,2,1/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s1s2s8;s10;s3s8;s12;s1;s17;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24609.inp" -scrdir="/scratch/" chk=000256492-Freq.chk nprocshared=4 mem=3GB #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 000256492 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 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 (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| 0.000483 0.000099 0.084367 0.025811 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.674366e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.1140648498 234 540 234 70 70 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 45 45 45 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 0 226.16599999999988 AuxInfo=1/0/N:16,14,11,18,12,10,7,17,9,6,5,15,8,13,4,3,2,1/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s1s2s8;s10;s3s8;s12;s1;s17;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334789 0.000000 4.531065 3.781398 0.000000 3.418413 3.319245 3.643894 0.000000 4.154015 3.187878 4.126682 1.563370 0.000000 4.681169 4.671884 3.660258 1.562981 2.593626 0.000000 3.314403 3.936080 5.045050 1.569189 2.512228 2.586805 0.000000 2.399897 2.491379 2.667531 1.601450 2.630755 2.534419 2.562592 0.000000 5.070451 3.544578 3.655804 2.673991 1.544674 3.183466 3.969456 3.277884 0.000000 5.937395 5.883972 5.067228 2.637420 3.165952 1.546048 3.149296 3.976371 3.772134 0.000000 3.538304 4.888073 5.561069 2.661706 3.958723 3.135678 1.544198 3.145998 5.305707 3.708678 0.000000 6.157209 4.346561 5.011267 4.010698 2.555114 4.580917 5.047645 4.693821 1.547379 4.843017 6.511088 0.000000 1.394891 1.249339 3.498278 2.621747 3.083012 3.936794 3.100836 1.538323 3.766227 5.242009 3.799216 4.874033 0.000000 7.174102 7.166921 5.612052 3.989038 4.572419 2.555831 4.569144 5.078881 4.862594 1.545116 4.817161 5.909088 6.489155 0.000000 3.493525 2.970294 1.192915 2.583685 3.254228 2.915581 3.901340 1.475525 3.198134 4.409881 4.453960 4.654393 2.457114 5.211962 0.000000 7.281855 5.279336 5.316582 5.243727 3.940153 5.584852 6.449955 5.708819 2.573572 5.869382 7.850728 1.543595 5.923192 6.673819 5.299074 0.000000 1.500759 2.777182 5.704123 4.723538 5.162005 6.098000 4.464955 3.802714 6.035975 7.283690 4.735786 6.881696 2.462095 8.591029 4.765876 7.982821 0.000000 2.496679 3.340934 6.708212 4.981761 5.160472 6.473997 4.398496 4.521947 6.216227 7.415596 4.848635 6.822811 3.226076 8.846839 5.676111 8.065665 1.530444 0.000000 4.980971 4.198709 5.092488 2.162878 1.109362 2.847613 2.652047 3.559733 2.168014 2.838825 4.112424 2.736233 4.062489 4.285775 4.248824 4.188936 5.948506 5.730687 0.000000 3.713375 2.566581 4.582282 2.184486 1.108078 3.537188 2.696168 2.852279 2.161727 4.171491 4.180352 2.766882 2.710147 5.629084 3.647931 4.200932 4.457370 4.284415 1.766456 0.000000 4.645785 5.102579 3.816742 2.191290 3.542189 1.109700 2.842563 2.686366 4.192952 2.169270 2.807155 5.642712 4.161903 2.764571 3.094971 6.613441 6.127430 6.642418 3.844955 4.357038 0.000000 5.111051 4.734363 2.955642 2.190064 2.847413 1.107245 3.537697 2.744639 2.860692 2.165285 4.150196 4.301874 4.165855 2.745793 2.530429 5.039655 6.514291 7.027743 3.265121 3.842122 1.766370 0.000000 2.779691 3.418130 5.388543 2.190900 2.705815 3.534014 1.108327 2.787774 4.188398 4.164460 2.172084 5.090021 2.724386 5.630153 4.209100 6.537736 3.657569 3.368096 2.957828 2.415119 3.832584 4.358730 0.000000 4.358264 4.739467 5.805111 2.167968 2.648735 2.850025 1.107274 3.513203 4.120736 2.832660 2.170567 4.987387 4.069580 4.294474 4.724372 6.441326 5.396900 5.102477 2.307234 2.937484 3.276846 3.842597 1.764371 0.000000 2.363891 3.310539 3.141787 2.188512 3.541439 2.767092 2.681115 1.106063 4.305984 4.198090 2.665333 5.751041 2.140392 5.156685 2.078698 6.772576 3.860293 4.701409 4.326087 3.783075 2.459867 3.144316 3.022213 3.715273 0.000000 5.737212 4.436289 3.579244 2.927706 2.197888 2.847282 4.324909 3.632431 1.108494 3.270092 5.509605 2.174596 4.470191 4.087366 3.321949 2.793689 6.851358 7.122608 2.560486 3.093758 3.866777 2.274611 4.788093 4.396317 4.528664 0.000000 4.692945 2.939867 2.902539 2.968772 2.187701 3.582931 4.356096 2.989202 1.105224 4.503347 5.577320 2.170395 3.308326 5.519023 2.591092 2.788247 5.604220 5.999554 3.089384 2.507571 4.428743 3.111607 4.463373 4.750754 4.060956 1.777121 0.000000 6.283993 5.859383 5.318847 2.882409 2.816183 2.187017 3.498619 4.336383 3.242228 1.107035 4.404361 4.042379 5.434424 2.176296 4.706747 5.064264 7.529028 7.534623 2.249713 3.836574 3.091022 2.534240 4.349413 3.011820 4.796238 2.741747 4.157735 0.000000 5.931610 6.184215 5.849428 2.903200 3.541966 2.193179 2.816462 4.315597 4.481623 1.107755 3.182165 5.469009 5.452417 2.175369 5.044153 6.650098 7.219220 7.201956 3.056752 4.379647 2.533072 3.091542 3.847272 2.271510 4.389341 4.172172 5.235864 1.775989 0.000000 2.855729 4.586304 5.259847 3.006162 4.390023 3.586665 2.212330 2.890335 5.627506 4.483493 1.104846 6.914156 3.389661 5.511663 4.170200 8.184423 4.076373 4.463989 4.780719 4.496363 3.098341 4.444327 2.527509 3.105690 2.141079 5.889977 5.685732 5.206654 4.128272 0.000000 4.102582 5.595217 6.641709 3.590872 4.691594 4.115221 2.182812 4.148782 6.139085 4.426216 1.105586 7.211906 4.567470 5.524003 5.514128 8.626841 5.059162 4.913113 4.682143 4.779820 3.825815 5.172406 2.509388 2.464435 3.687000 6.400870 6.479422 5.057465 3.680267 1.774700 0.000000 4.402601 5.620306 5.593719 2.933521 4.322844 2.812973 2.210461 3.532581 5.526584 3.204188 1.105000 6.804359 4.516333 4.042073 4.606654 8.061228 5.705569 5.925139 4.387927 4.786990 2.242583 3.834987 3.108874 2.570990 2.969587 5.508180 5.857902 4.096285 2.665697 1.792426 1.780565 0.000000 5.857316 3.919204 5.408671 4.273321 2.769324 5.158704 5.112305 4.814499 2.177349 5.530900 6.618649 1.109125 4.642403 6.742338 4.944445 2.180760 6.360075 6.169300 3.035964 2.518107 6.170667 5.010974 4.912011 5.111858 5.891808 3.087756 2.519506 4.788345 6.016202 6.957133 7.235420 7.079747 0.000000 6.728178 5.141524 5.808356 4.250980 2.780853 4.685330 5.090210 5.245170 2.183146 4.589040 6.567294 1.110199 5.535948 5.637503 5.371662 2.183609 7.485921 7.267838 2.496844 3.103468 5.788689 4.547174 5.211946 4.787285 6.230917 2.531045 3.088076 3.631900 5.122339 7.131280 7.169739 6.799647 1.777167 0.000000 8.071393 8.041836 6.668291 4.827262 5.237439 3.523522 5.227904 6.055724 5.545701 2.202855 5.490884 6.392781 7.404729 1.105331 6.258632 7.146311 9.448915 9.578065 4.743078 6.272286 3.781281 3.768312 6.269661 4.745339 6.154468 4.769350 6.321847 2.523840 2.516682 6.300236 6.045117 4.708381 7.244291 5.943485 0.000000 7.473819 7.212213 5.203340 4.289119 4.723217 2.819519 5.179405 5.205253 4.657881 2.199345 5.551701 5.685791 6.640881 1.106029 5.028205 6.214134 8.898986 9.262363 4.572109 5.823986 3.130618 2.551251 6.187966 5.016480 5.392805 3.716663 5.228449 2.539625 3.103116 6.126656 6.367366 4.837649 6.618752 5.510354 1.787277 0.000000 7.170497 7.472563 5.735092 4.297610 5.188198 2.816945 4.740119 5.178681 5.592357 2.200219 4.632775 6.778394 6.647648 1.106408 5.335781 7.566640 8.629755 8.987452 5.021142 6.194238 2.567164 3.098847 5.841279 4.608562 5.022108 4.869833 6.118858 3.104448 2.545129 5.229443 5.331728 3.694039 7.557607 6.594748 1.787287 1.784857 0.000000 7.794192 5.945103 5.301855 5.415162 4.273844 5.439417 6.708993 5.957479 2.841704 5.595174 8.025577 2.198853 6.427735 6.165478 5.413543 1.106565 8.645580 8.810076 4.435925 4.778550 6.450677 4.772333 6.969343 6.653036 6.954518 2.608596 3.154433 4.792221 6.478899 8.403510 8.848930 8.085122 3.108218 2.551239 6.591679 5.577188 7.084099 0.000000 7.048112 4.917537 4.859124 5.428228 4.261271 5.850458 6.720173 5.576722 2.834131 6.389980 8.062416 2.195025 5.668672 7.191271 4.986421 1.105822 7.682114 7.918300 4.756210 4.413492 6.793766 5.216009 6.740881 6.885312 6.647409 3.152348 2.596063 5.718621 7.204851 8.250516 8.896499 8.318165 2.542854 3.107667 7.787051 6.677592 7.989372 1.784795 0.000000 8.110630 6.041172 6.396084 6.163581 4.754193 6.564714 7.251516 6.691862 3.538270 6.721867 8.707781 2.203994 6.783268 7.535414 6.359652 1.105733 8.690745 8.640143 4.861888 4.885114 7.620469 6.080838 7.261302 7.152273 7.769252 3.811178 3.803983 5.827561 7.438823 9.084793 9.413802 8.960059 2.529596 2.532054 7.904186 7.102884 8.480518 1.787924 1.787984 0.000000 2.055097 3.766826 6.257858 5.440514 6.079253 6.696751 5.069889 4.428330 6.985622 7.910093 5.019606 7.916968 3.281000 9.142649 5.361669 9.007775 1.101266 2.198528 6.848368 5.455555 6.557067 7.148607 4.346457 6.038824 4.227765 7.731162 6.534629 8.272596 7.787072 4.200171 5.257131 5.953598 7.437385 8.512178 10.019258 9.489060 9.058711 9.628096 8.683360 9.748576 0.000000 2.122975 2.463483 5.514742 5.117330 5.359021 6.489797 5.147339 4.056468 5.978456 7.746597 5.588052 6.728831 2.582749 9.034594 4.732752 7.671846 1.104046 2.190853 6.246109 4.611433 6.606732 6.738779 4.367549 6.071922 4.297217 6.841683 5.389108 7.906641 7.817265 4.942425 6.020899 6.503357 6.148497 7.457955 9.927488 9.221181 9.136318 8.389919 7.241246 8.348611 1.809845 0.000000 2.731357 4.016646 7.079216 4.898953 5.249629 6.314806 3.995239 4.650244 6.497068 7.127694 4.237061 7.173605 3.623380 8.547716 5.966792 8.522457 2.184576 1.103824 5.669937 4.481023 6.400119 7.016656 2.989010 4.625017 4.664935 7.322706 6.426813 7.325422 6.761445 3.930760 4.098305 5.338669 6.607364 7.483534 9.219122 9.082465 8.627608 9.195555 8.488355 9.119062 2.553455 3.108539 0.000000 2.809199 2.872322 6.467221 4.603794 4.469848 6.156792 4.162509 4.346748 5.464481 7.013641 4.950724 5.901152 3.049275 8.496186 5.449661 7.152578 2.182401 1.102824 5.003899 3.482673 6.505918 6.657078 3.095414 4.742217 4.768804 6.440197 5.313347 6.981300 6.864790 4.757306 5.091898 5.998511 5.176885 6.328575 9.185972 8.864665 8.768609 7.948032 7.055374 7.659805 3.111631 2.514097 1.798199 0.000000 3.448583 4.153990 7.629350 6.076018 6.172354 7.575862 5.481683 5.571211 7.162319 8.508562 5.884913 7.650497 4.202895 9.948414 6.651822 8.841365 2.166751 1.105650 6.724488 5.234592 7.740375 8.108662 4.432686 6.138587 5.739393 8.112408 6.902234 8.598196 8.277576 5.467637 5.859117 6.970598 6.900471 8.111881 10.668216 10.360906 10.090154 9.651802 8.648229 9.340794 2.536855 2.553799 1.789029 1.787086 0.000000 C15H27NO2 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 0 226.16599999999988 AuxInfo=1/0/N:16,14,11,18,12,10,7,17,9,6,5,15,8,13,4,3,2,1/CRV:12.2,14.3,16.1,17.1/rA:45OO1N1CCCCCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s7;s9;s1s2s8;s10;s3s8;s12;s1;s17;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4253818 0.2880988 0.2249543 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= 13203 NPrTT= 65439 LenC2= 12073 LenP2D= 38269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.79D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 230 230 230 230 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -791.426096106287 -791.585545940610 -0.159449834323 -791.638922384199 -0.053376443589 -791.006994834988 0.631927549211 -791.868937265233 -0.861942430245 -791.912346411311 -0.043409146079 -791.915056313701 -0.002709902390 -791.915413041236 -0.000356727535 -791.915474982408 -0.000061941172 -791.915480661082 -0.000005678674 -791.915732669319 -0.000252008238 -791.915733221630 -0.000000552310 -791.915732849905 0.000000371725 -791.915733347020 -0.000000497115 -791.915733356254 -0.000000009235 -791.915733356531 -0.000000000277 -791.915733356606 -0.000000000075 -791.915733356627 -0.000000000021 -791.915733356610 0.000000000016 -791.915733357 19 7.876953061960e+02 -4.696402993816e+03 1.689677889414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676192. IVT= 186112 IEndB= 186112 NGot= 402653184 MDV= 24465813 LenX= 24465813 LenY= 24410616 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= 27495 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503085. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.72D+02 3.47D+00. AX will form 135 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 8.62D+01 2.81D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.96D-01 4.21D-02. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 9.63D-05 6.84D-04. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 54 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 7.14D-09 1.14D-05. 3 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.65D-13 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 597 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.126 -3.210 171.691 -9.120 6.124 153.572 278.107 -15.356 283.909 -20.943 15.301 271.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3981.300S 2018-02-24T03:30:11.000+01:00 -18.82126 -18.77624 -14.01295 -10.04694 -9.96856 -9.96151 -9.94925 -9.93745 -9.90565 -9.90260 -9.89622 -9.89584 -9.89075 -9.89050 -9.88453 -9.88282 -9.87922 -9.87191 -1.02244 -0.94616 -0.83733 -0.77778 -0.72554 -0.70692 -0.70247 -0.69086 -0.65903 -0.62688 -0.60414 -0.59450 -0.54779 -0.54488 -0.51981 -0.50852 -0.49541 -0.47796 -0.45893 -0.44380 -0.42747 -0.41969 -0.41020 -0.40230 -0.39441 -0.38709 -0.37684 -0.37443 -0.36812 -0.36438 -0.35304 -0.35179 -0.34542 -0.33875 -0.33418 -0.32319 -0.32195 -0.31406 -0.31197 -0.30854 -0.29989 -0.29944 -0.29613 -0.29272 -0.28613 -0.28387 -0.27776 -0.27155 -0.26714 -0.26614 -0.25975 -0.24066 -0.06820 -0.01193 -0.00892 0.03646 0.05981 0.07117 0.07878 0.08645 0.08871 0.09435 0.10002 0.10167 0.11082 0.11742 0.12120 0.12438 0.12649 0.13286 0.14267 0.14569 0.15135 0.15331 0.15410 0.16350 0.16744 0.17154 0.17293 0.17709 0.18005 0.18459 0.18666 0.18928 0.19131 0.19582 0.19930 0.20305 0.20944 0.21410 0.21764 0.22486 0.22888 0.23430 0.24343 0.24755 0.24906 0.25234 0.26090 0.27107 0.27226 0.27755 0.28030 0.28457 0.29026 0.30009 0.30485 0.31318 0.31586 0.33094 0.33297 0.33726 0.34312 0.35753 0.36215 0.36797 0.37332 0.38673 0.39380 0.39629 0.40277 0.41671 0.42339 0.43581 0.44285 0.44362 0.45380 0.46962 0.48984 0.49444 0.50391 0.50614 0.51859 0.53368 0.53718 0.55574 0.56351 0.59301 0.60047 0.61164 0.62815 0.66059 0.66949 0.69328 0.70830 0.74402 0.76289 0.77476 0.78753 0.80011 0.82590 0.84768 0.85768 0.87321 0.88084 0.88899 0.90573 0.92173 0.94234 0.95987 0.98626 0.99135 1.00691 1.01427 1.02829 1.03539 1.04277 1.04994 1.06938 1.07392 1.07770 1.08498 1.09419 1.10035 1.10657 1.10910 1.12343 1.13236 1.13882 1.15714 1.17671 1.19392 1.21262 1.21978 1.22622 1.23508 1.24628 1.26942 1.28186 1.30375 1.36315 1.39867 1.41380 1.42416 1.52721 1.54626 1.70516 1.77530 22.39569 22.47792 22.50517 22.55552 22.56322 22.58829 22.60137 22.62306 22.64138 22.65673 22.67130 22.68621 22.68912 22.70052 22.72928 31.50698 41.49935 41.55820 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268757 -0.210880 -0.009091 0.397894 -0.466169 -0.463987 -0.429446 -0.233324 -0.371746 -0.401475 -0.743763 -0.349717 0.192698 -0.697368 -0.217792 -0.702853 -0.260005 -0.666431 0.188149 0.214848 0.192791 0.231007 0.217540 0.211544 0.280381 0.192164 0.233889 0.215336 0.209022 0.232968 0.218481 0.225694 0.200400 0.185052 0.218153 0.216310 0.209519 0.208733 0.220112 0.212371 0.228193 0.240398 0.226653 0.248708 0.223797 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 O O N C C C C C C C C C C C C C C C -0.268757 -0.210880 -0.009091 0.397894 -0.063173 -0.040189 -0.000361 0.047057 0.054307 0.022883 -0.066620 0.035734 0.192698 -0.053387 -0.217792 -0.061636 0.208585 0.032727 0.00000 9.73567627e-01 -1.16865837e+00 -1.50118834e+00 1.90125958e+02 -3.20950927e+00 1.71690850e+02 -9.11985380e+00 6.12438721e+00 1.53571809e+02 -17.8049 -7.9639 -0.0003 0.0003 0.0007 5.8284 19.0330 19.8252 43.1727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9977 16.7482 42.7642 45.5707 56.2909 65.4940 77.5505 86.1276 92.2547 104.0000 115.8218 127.5864 143.9547 157.4742 194.0574 209.1689 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