Gaussian 09 GINC-KIMIK2131 CBGUSER 000078737 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,14,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,14.1/rA:38O1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32198.inp" -scrdir="/scratch/" chk=000078737.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078737 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 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 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 13 13 14 14 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 13 34 35 36 37 38 1.2267 1.5412 1.5398 1.5021 1.0916 1.5392 1.0983 1.0982 1.5413 1.0933 1.0985 1.5334 1.0975 1.0921 1.5368 1.0973 1.097 1.5352 1.0882 1.0976 1.5316 1.0972 1.095 1.5361 1.0969 1.0979 1.5307 1.0867 1.0966 1.539 1.0989 1.0933 1.531 1.0973 1.0946 1.0977 1.0974 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 13 13 34 11 11 11 12 12 36 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 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 13 13 13 14 14 14 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 2 38 38 113.5636 108.3896 108.6853 108.3207 111.4892 106.0797 115.5273 109.1303 109.2515 108.3433 108.3967 105.745 114.3983 111.2074 109.9828 108.7679 107.3632 104.5968 113.6918 108.0826 109.3629 108.456 111.0963 105.8005 116.1305 108.1149 108.872 108.5534 108.4041 106.3401 114.3903 110.842 108.0748 109.5092 107.9064 105.7013 113.9201 108.7066 109.1543 108.7663 110.351 105.5958 117.0863 108.7803 107.5354 108.9802 107.8641 106.0446 111.9465 109.8047 109.7122 109.1833 109.8484 106.1787 116.6504 106.6548 111.3103 105.9231 110.6145 104.7634 113.6233 108.6603 111.0954 108.7208 108.8662 105.5353 117.6948 107.7619 108.4745 108.265 108.1097 105.9381 123.447 120.3857 116.1642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 4 4 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 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 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 38 1 38 1 38 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 -67.6606 170.0095 54.8351 171.9164 49.5865 -65.5878 57.0467 -65.2831 179.5425 148.0881 24.3809 -91.0065 -91.45 144.8428 29.4554 24.9042 -98.803 145.8097 -116.5637 62.7935 119.8042 -60.8386 -0.0004 179.3568 -61.4318 178.1075 63.3768 61.3165 -59.1443 -173.875 175.6189 55.1582 -59.5725 -58.5112 179.2551 64.1265 66.4942 -55.7395 -170.8682 179.1456 56.9118 -58.2168 176.6951 52.2946 -63.0999 -63.0546 172.5449 57.1504 52.8217 -71.5789 173.0266 -56.0956 -177.5459 67.7399 65.9066 -55.5437 -170.2579 -178.9785 59.5712 -55.143 -64.2724 171.6886 57.2573 60.834 -63.205 -177.6363 175.4288 51.3898 -63.0414 161.2564 39.8141 -76.5204 -77.3264 161.2313 44.8967 38.0699 -83.3724 160.293 -83.5273 158.4037 44.6876 40.4103 -77.6587 168.6252 155.1145 37.0455 -76.6706 -164.5903 74.2479 -41.4279 -42.7908 -163.9525 80.3717 73.2644 -47.8974 -163.5732 61.4206 -175.9078 -61.6381 179.8873 -57.4412 56.8286 -67.1308 55.5407 169.8105 56.5431 -65.872 179.7865 177.671 55.2558 -59.0857 -67.8316 169.7532 55.4117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 8338 LenP2D= 27894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.44D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00217 0.00264 0.00288 0.00332 0.00373 0.00445 0.00831 0.00871 0.00974 0.01606 0.02073 0.03086 0.03183 0.03251 0.03307 0.03391 0.03406 0.03491 0.03989 0.04085 0.04196 0.04350 0.04441 0.04608 0.04641 0.04681 0.04718 0.04734 0.04764 0.04787 0.04922 0.05400 0.05510 0.05803 0.06096 0.07426 0.08229 0.08401 0.08546 0.08597 0.08629 0.08664 0.08669 0.08685 0.08768 0.09061 0.09105 0.09143 0.10472 0.12340 0.12408 0.12421 0.12456 0.12593 0.12748 0.12835 0.12913 0.14588 0.15449 0.16072 0.16232 0.19236 0.20228 0.21422 0.21954 0.21968 0.22312 0.22816 0.23220 0.26626 0.27722 0.27822 0.28234 0.28539 0.28801 0.28975 0.29045 0.29249 0.29913 0.30123 0.31281 0.32643 0.33199 0.33794 0.33872 0.33876 0.33901 0.33921 0.33941 0.33953 0.33968 0.33976 0.33988 0.34008 0.34014 0.34033 0.34125 0.34278 0.34357 0.34405 0.34522 0.34591 0.34913 0.35084 0.35287 0.36649 0.90651 RFO step: Lambda=-1.99198103D-08. 1 2 0.00114010 0.00000064 0.00000046 0.00000020 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 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 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 D111 D112 D113 D114 2.36990 2.95433 2.95616 2.87345 2.08493 2.93525 2.09669 2.09736 2.93706 2.08878 2.09948 2.92581 2.09668 2.09308 2.93706 2.09617 2.09496 2.93750 2.08609 2.09767 2.92672 2.09458 2.09562 2.94097 2.09759 2.09827 2.92483 2.08591 2.09648 2.94127 2.09602 2.09396 2.93381 2.09638 2.09455 2.09861 2.09756 2.12701 1.96927 1.90285 1.90443 1.88946 1.92256 1.87269 1.99903 1.89776 1.90187 1.89546 1.90366 1.86117 2.00163 1.90428 1.90484 1.91094 1.89742 1.83760 1.99542 1.88737 1.91160 1.89971 1.91906 1.84430 2.00674 1.88314 1.90999 1.90586 1.89469 1.85779 1.99838 1.91573 1.89112 1.91038 1.89184 1.85034 1.99785 1.89692 1.90348 1.91887 1.90006 1.84003 2.04649 1.89634 1.88095 1.89208 1.88943 1.84893 1.98787 1.89655 1.92110 1.88634 1.91783 1.84846 2.04208 1.87870 1.91763 1.85964 1.91827 1.83487 1.99409 1.91528 1.90196 1.89654 1.90652 1.84344 2.04759 1.87774 1.89097 1.89593 1.89115 1.85102 2.19502 2.10307 1.98504 -1.17746 2.98212 0.95988 3.00585 0.88225 -1.13999 0.96564 -1.15797 3.10298 2.62750 0.47696 -1.52241 -1.54816 2.58449 0.58512 0.49455 -1.65599 2.62783 -2.13628 1.01616 1.99860 -1.13215 -0.07598 3.07646 -1.08981 3.07439 1.07263 1.03506 -1.08393 -3.08569 3.05701 0.93802 -1.06374 -1.02149 3.13038 1.11579 1.12547 -1.00584 -3.02043 3.12439 0.99308 -1.02151 3.08959 0.93320 -1.07998 -1.08142 3.04538 1.03219 0.93116 -1.22523 3.04478 -0.97165 -3.12420 1.16141 1.14735 -1.00521 -3.00278 -3.11714 1.01349 -0.98409 -1.14768 2.98378 0.98780 1.01158 -1.14015 -3.13612 3.02229 0.87056 -1.12541 2.80286 0.69928 -1.31762 -1.33962 2.83998 0.82309 0.66794 -1.43564 2.83065 -1.43571 2.75594 0.76687 0.71819 -1.37335 2.92077 2.71637 0.62483 -1.36424 -2.89324 1.25518 -0.75555 -0.78394 -2.91870 1.35375 1.22548 -0.90929 -2.92002 1.08872 -3.05218 -1.05809 -3.09282 -0.95053 1.04355 -1.11354 1.02875 3.02284 0.97200 -1.16094 3.11872 3.11697 0.98403 -1.01950 -1.16320 2.98705 0.98352 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00068 -0.00040 -0.00036 -0.00037 -0.00035 -0.00030 -0.00031 -0.00038 -0.00034 -0.00034 0.00006 0.00003 0.00007 0.00017 0.00014 0.00018 0.00022 0.00019 0.00023 -0.00016 -0.00021 -0.00016 -0.00021 -0.00026 -0.00021 -0.00018 -0.00023 -0.00019 -0.00056 -0.00046 -0.00047 -0.00056 -0.00047 -0.00047 -0.00052 -0.00043 -0.00043 0.00015 0.00014 0.00018 0.00021 0.00020 0.00025 0.00020 0.00019 0.00023 -0.00027 -0.00029 -0.00031 -0.00037 -0.00038 -0.00041 -0.00035 -0.00037 -0.00039 0.00044 0.00039 0.00037 0.00043 0.00037 0.00035 0.00042 0.00036 0.00034 -0.00026 -0.00026 -0.00023 -0.00019 -0.00020 -0.00016 -0.00021 -0.00022 -0.00019 0.00002 0.00003 0.00000 0.00008 0.00010 0.00006 0.00004 0.00005 0.00002 -0.00003 -0.00010 -0.00003 0.00016 -0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00016 -0.00002 -0.00001 0.00002 -0.00004 -0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00001 -0.00003 0.00000 -0.00005 -0.00003 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00024 -0.00018 -0.00001 -0.00001 0.00008 -0.00013 0.00014 -0.00010 0.00005 -0.00008 -0.00002 0.00001 0.00005 0.00008 0.00002 -0.00005 -0.00009 -0.00003 -0.00011 0.00004 -0.00004 0.00018 -0.00009 0.00004 -0.00003 -0.00006 -0.00006 0.00000 0.00014 0.00002 0.00006 -0.00018 0.00000 0.00006 0.00001 0.00004 -0.00002 0.00012 -0.00001 0.00000 -0.00005 -0.00005 -0.00014 0.00000 0.00001 0.00000 0.00015 -0.00002 -0.00002 -0.00007 -0.00004 0.00007 0.00006 0.00000 -0.00016 0.00018 -0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00007 0.00000 -0.00012 0.00004 0.00000 0.00006 0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00068 0.00077 0.00079 0.00066 0.00076 0.00077 0.00094 0.00103 0.00104 -0.00026 -0.00030 -0.00031 -0.00034 -0.00038 -0.00040 -0.00046 -0.00050 -0.00052 0.00077 0.00072 0.00060 0.00055 0.00058 0.00053 0.00119 0.00100 0.00096 0.00109 0.00090 0.00086 0.00104 0.00086 0.00081 -0.00083 -0.00076 -0.00072 -0.00072 -0.00065 -0.00061 -0.00083 -0.00076 -0.00072 0.00037 0.00039 0.00044 0.00048 0.00049 0.00054 0.00058 0.00059 0.00064 -0.00052 -0.00060 -0.00060 -0.00062 -0.00070 -0.00070 -0.00052 -0.00060 -0.00061 -0.00052 -0.00042 -0.00040 -0.00067 -0.00057 -0.00055 -0.00058 -0.00048 -0.00046 0.00032 0.00029 0.00036 0.00047 0.00044 0.00050 0.00038 0.00036 0.00042 -0.00059 -0.00070 -0.00077 -0.00069 -0.00080 -0.00087 -0.00064 -0.00074 -0.00082 0.00097 0.00088 0.00089 0.00092 0.00083 0.00084 0.00099 0.00090 0.00091 -0.00069 -0.00066 -0.00061 -0.00051 -0.00049 -0.00043 -0.00051 -0.00048 -0.00043 0.00039 0.00038 0.00030 0.00044 0.00043 0.00035 0.00043 0.00042 0.00035 2.36987 2.95424 2.95613 2.87361 2.08492 2.93530 2.09667 2.09735 2.93707 2.08876 2.09947 2.92580 2.09666 2.09305 2.93689 2.09616 2.09495 2.93752 2.08606 2.09764 2.92676 2.09456 2.09561 2.94097 2.09758 2.09824 2.92490 2.08592 2.09645 2.94127 2.09598 2.09393 2.93373 2.09635 2.09453 2.09859 2.09754 2.12699 1.96951 1.90266 1.90441 1.88945 1.92264 1.87256 1.99916 1.89766 1.90193 1.89538 1.90364 1.86119 2.00168 1.90436 1.90486 1.91089 1.89733 1.83756 1.99530 1.88740 1.91156 1.89989 1.91897 1.84434 2.00671 1.88307 1.90993 1.90586 1.89483 1.85781 1.99845 1.91555 1.89113 1.91044 1.89186 1.85038 1.99783 1.89705 1.90347 1.91887 1.90002 1.83998 2.04635 1.89634 1.88096 1.89208 1.88958 1.84891 1.98785 1.89649 1.92107 1.88641 1.91790 1.84845 2.04192 1.87889 1.91761 1.85969 1.91826 1.83486 1.99413 1.91526 1.90195 1.89660 1.90645 1.84344 2.04747 1.87778 1.89097 1.89599 1.89116 1.85105 2.19501 2.10305 1.98507 -1.17678 2.98289 0.96066 3.00652 0.88300 -1.13922 0.96657 -1.15694 3.10402 2.62724 0.47666 -1.52272 -1.54850 2.58410 0.58472 0.49409 -1.65649 2.62731 -2.13551 1.01689 1.99919 -1.13160 -0.07540 3.07699 -1.08862 3.07539 1.07358 1.03614 -1.08302 -3.08483 3.05805 0.93888 -1.06293 -1.02232 3.12962 1.11508 1.12475 -1.00649 -3.02103 3.12356 0.99232 -1.02223 3.08997 0.93359 -1.07954 -1.08094 3.04587 1.03273 0.93174 -1.22464 3.04541 -0.97217 -3.12480 1.16081 1.14673 -1.00591 -3.00349 -3.11767 1.01288 -0.98469 -1.14820 2.98336 0.98740 1.01092 -1.14072 -3.13667 3.02172 0.87008 -1.12587 2.80318 0.69957 -1.31727 -1.33915 2.84043 0.82359 0.66833 -1.43528 2.83107 -1.43630 2.75524 0.76610 0.71750 -1.37414 2.91990 2.71573 0.62409 -1.36506 -2.89227 1.25606 -0.75466 -0.78302 -2.91787 1.35459 1.22647 -0.90839 -2.91911 1.08803 -3.05284 -1.05870 -3.09333 -0.95102 1.04312 -1.11405 1.02827 3.02241 0.97239 -1.16056 3.11902 3.11741 0.98446 -1.01914 -1.16276 2.98747 0.98387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.004601 0.001140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.176136e-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 1 2 2 2 2 3 3 3 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 13 13 14 14 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 13 34 35 36 37 38 1.2541 1.5634 1.5643 1.5206 1.1033 1.5533 1.1095 1.1099 1.5542 1.1053 1.111 1.5483 1.1095 1.1076 1.5542 1.1092 1.1086 1.5545 1.1039 1.11 1.5488 1.1084 1.109 1.5563 1.11 1.1104 1.5478 1.1038 1.1094 1.5565 1.1092 1.1081 1.5525 1.1094 1.1084 1.1105 1.11 1.1256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 13 13 34 11 11 11 12 12 36 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 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 13 13 13 14 14 14 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 2 38 38 112.8309 109.025 109.1157 108.2579 110.1544 107.2971 114.5357 108.7339 108.9693 108.6019 109.0718 106.6375 114.6849 109.1075 109.1394 109.4885 108.7141 105.2865 114.3289 108.1381 109.5263 108.8454 109.9543 105.6706 114.9775 107.8957 109.4345 109.1979 108.5579 106.4434 114.499 109.7633 108.3534 109.4567 108.3947 106.0166 114.4685 108.6857 109.0614 109.9429 108.8656 105.4258 117.2553 108.6522 107.7703 108.4082 108.2562 105.9359 113.8968 108.6645 110.0712 108.0793 109.8837 105.9088 117.0025 107.6418 109.8724 106.5493 109.909 105.1301 114.2531 109.7373 108.9743 108.6639 109.2355 105.6211 117.3183 107.5867 108.3445 108.6288 108.355 106.0557 125.7655 120.4973 113.7344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 4 4 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 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 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 38 1 38 1 38 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 -67.4635 170.8628 54.9969 172.2228 50.5491 -65.3168 55.327 -66.3467 177.7874 150.5444 27.3278 -87.2276 -88.7031 148.0802 33.5249 28.3357 -94.881 150.5637 -122.3996 58.2219 114.5111 -64.8675 -4.3533 176.2682 -62.4415 176.1496 61.4571 59.3044 -62.1045 -176.797 175.1537 53.7448 -60.9477 -58.5273 179.3574 63.9302 64.4848 -57.6304 -173.0577 179.0144 56.8991 -58.5282 177.0207 53.4686 -61.8782 -61.9607 174.4872 59.1404 53.3517 -70.2004 174.4528 -55.6714 -179.0037 66.5438 65.7381 -57.5942 -172.0467 -178.5991 58.0686 -56.3839 -65.757 170.958 56.597 57.9593 -65.3257 -179.6867 173.1647 49.8796 -64.4813 160.5921 40.0655 -75.4942 -76.7543 162.7191 47.1594 38.2703 -82.2562 162.184 -82.2599 157.9037 43.9383 41.1495 -78.687 167.3476 155.6367 35.8003 -78.1651 -165.7703 71.9165 -43.2898 -44.9162 -167.2294 77.5642 70.2148 -52.0983 -167.3047 62.3789 -174.8771 -60.6242 -177.2056 -54.4616 59.7913 -63.8011 58.9429 173.1958 55.6917 -66.517 178.6895 178.5892 56.3806 -58.413 -66.6463 171.1451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 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0.000000 6.993315 5.461322 6.096016 5.189949 5.386904 4.436582 4.518912 2.945984 4.298769 2.187674 3.577268 1.109359 2.177902 6.705420 4.725431 6.692975 6.926370 4.998600 6.232847 6.292326 5.046181 4.757643 5.101151 3.732983 5.306301 2.920247 3.089204 4.230645 5.357212 3.075470 2.475685 4.327391 3.924355 0.000000 5.776140 4.243033 4.713465 4.433255 4.044633 4.084489 2.959097 2.715123 3.055430 2.177073 2.964359 1.108389 2.184633 5.499646 3.388898 5.142715 5.671816 4.327965 5.541683 4.952650 4.013582 4.753596 4.704538 2.091382 3.615911 3.210270 2.334173 2.962714 4.165718 2.606075 3.089332 3.930270 3.410229 1.766750 0.000000 8.229173 6.135445 6.240766 5.727552 5.062461 5.473945 4.441016 4.375438 3.566560 2.895207 2.168031 2.178312 1.110538 7.607544 5.700785 6.959261 6.876445 5.063453 6.699926 5.658475 4.468349 5.576334 6.436461 4.208049 5.392420 4.711078 4.741919 3.776081 4.303912 3.086386 2.799795 2.411981 2.493597 2.470857 3.089146 0.000000 8.074319 6.206051 6.224914 6.231618 5.027954 6.045210 3.927785 4.753553 2.902437 3.537546 2.177630 2.174313 1.109981 7.623398 5.546137 6.690944 7.057147 5.736828 7.303987 5.580194 4.808540 6.439113 6.869021 3.698622 4.614722 5.135630 4.706617 2.587090 3.733031 3.743825 3.918592 2.459534 3.096453 2.479689 2.474566 1.774034 0.000000 2.066976 2.226377 2.794372 2.835170 4.296584 3.905530 5.181916 4.980116 6.648457 5.772877 7.154661 6.788480 7.643697 1.125566 3.104038 2.990049 2.607889 3.615876 2.441021 4.887037 4.589882 4.599452 3.717067 4.962393 5.327904 5.811435 4.774226 7.328018 7.048273 5.243211 6.467149 8.132184 6.599411 7.583106 6.432846 8.274061 8.428270 0.000000 0.9030186 0.4344079 0.3369012 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= 185 186 186 186 186 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 8319 LenP2D= 27741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.57D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 186 186 186 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.777314279116 -583.919905802908 -0.142591523792 -584.106948308911 -0.187042506003 -583.557141669635 0.549806639276 -584.108232684464 -0.551091014830 -584.171154383140 -0.062921698676 -584.171486839476 -0.000332456336 -584.171544747379 -0.000057907903 -584.171381897455 0.000162849924 -584.171381717943 0.000000179512 -584.171382213718 -0.000000495775 -584.171382490568 -0.000000276850 -584.171382503327 -0.000000012760 -584.171382503578 -0.000000000250 -584.171382503589 -0.000000000012 -584.171382503595 -0.000000000006 -584.171382504 16 5.818062011556e+02 -3.305899190844e+03 1.165595590522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327091. IVT= 127290 IEndB= 127290 NGot= 4160749568 MDV= 4002798018 LenX= 4002798018 LenY= 4002762233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.91290149e-01 -1.18327571e-01 -9.58324389e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 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 0.020863799 0.006872728 0.038414708 -0.000873095 -0.002096337 -0.004602807 -0.000735100 -0.005773242 -0.003685272 -0.004134926 0.006566752 -0.001073267 0.002960320 0.000502471 0.004252917 0.002402576 0.002300928 0.000761348 -0.001081329 -0.002869396 -0.000902160 0.002334747 0.001328114 -0.005437074 0.002158029 -0.000915164 -0.002553425 0.001331838 0.001734314 0.008408336 -0.006641931 -0.000395570 0.002826679 -0.003713503 0.001063228 -0.003261009 -0.002434773 0.001129485 -0.000181948 -0.013074569 -0.003881120 -0.017005906 -0.004365127 0.003161196 0.005530341 0.002255518 -0.004323985 0.005824518 0.003997501 -0.001011793 -0.006921252 -0.006699755 -0.004678697 -0.003602325 0.007045590 -0.001029581 -0.004325457 -0.001260295 -0.006882401 -0.003084600 -0.003996374 0.006543086 -0.006185684 -0.000111782 0.004627998 -0.006365842 0.006356164 0.003125959 0.003644198 0.003081239 0.009367876 0.002813510 0.003094460 -0.005430565 0.005391614 0.000625643 0.006894164 0.003142548 -0.000004864 -0.005305435 0.006788410 -0.004148131 0.000490947 0.007016490 -0.001821495 -0.007614909 -0.002310249 0.002404818 -0.009176823 -0.005366299 -0.003029552 0.004920874 -0.005419136 -0.006239471 -0.001984560 -0.003240230 0.006135155 0.001040668 -0.006468616 -0.003370877 0.006100689 0.004084091 0.006250829 -0.003732492 0.005286401 -0.004711281 0.004083958 -0.005687976 -0.005714218 -0.002051112 0.005488751 0.004864220 -0.002702253 -0.011994325 0.038414708 0.006388461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.178977716165 -584.179038311794 -0.000060595630 -584.179038638765 -0.000000326970 -584.179038989886 -0.000000351121 -584.179039102580 -0.000000112694 -584.179039139137 -0.000000036558 -584.179039139208 -0.000000000070 -584.179039139216 -0.000000000009 -584.179039139 8 5.809417790367e+02 -3.282596758662e+03 1.154460425583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327091. IVT= 127290 IEndB= 127290 NGot= 4160749568 MDV= 4002798018 LenX= 4002798018 LenY= 4002762233 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763282 -9.982332 -9.908771 -9.904959 -9.902317 -9.896598 -9.893963 -9.890292 -9.889568 -9.888675 -9.888599 -9.888475 -9.886554 -9.884950 -0.953721 -0.752141 -0.725640 -0.719877 -0.676393 -0.669936 -0.616363 -0.606113 -0.565523 -0.545906 -0.524708 -0.509532 -0.500749 -0.483718 -0.433441 -0.419023 -0.411883 -0.403622 -0.400817 -0.382585 -0.378929 -0.370799 -0.368728 -0.356321 -0.346140 -0.345505 -0.327107 -0.321926 -0.320288 -0.312787 -0.310083 -0.299310 -0.289655 -0.281802 -0.278657 -0.276673 -0.270986 -0.260403 -0.260183 -0.258045 -0.198956 -0.072074 0.064300 0.071102 0.082494 0.084979 0.092520 0.103840 0.107450 0.113933 0.123939 0.124566 0.129694 0.131152 0.138426 0.142632 0.151254 0.157236 0.161231 0.166141 0.168151 0.173315 0.178774 0.180546 0.182016 0.190704 0.198043 0.205576 0.210073 0.214714 0.218170 0.222417 0.225893 0.229023 0.238981 0.242561 0.257172 0.268257 0.273089 0.289014 0.291717 0.299339 0.306048 0.314991 0.317513 0.325266 0.331524 0.340199 0.346032 0.351995 0.360492 0.371473 0.384412 0.387929 0.399044 0.407609 0.409160 0.423205 0.438067 0.441429 0.452439 0.460806 0.475280 0.488239 0.497677 0.503902 0.515227 0.520824 0.525119 0.537217 0.545705 0.569167 0.587428 0.616194 0.628815 0.640696 0.660206 0.717803 0.735248 0.759724 0.779564 0.805335 0.825713 0.856192 0.877560 0.914655 0.919904 0.928318 0.934146 0.967740 0.974200 1.008480 1.013979 1.023378 1.035163 1.058086 1.070022 1.100458 1.101410 1.118598 1.121471 1.130509 1.150253 1.158667 1.172421 1.182030 1.196960 1.211653 1.253326 1.269600 1.283444 1.338794 1.342299 1.357731 1.393482 1.429728 1.468994 1.503823 1.546801 1.672936 22.433831 22.496851 22.526042 22.558204 22.600686 22.616196 22.663736 22.665749 22.670853 22.677435 22.683407 22.693454 22.698469 41.518899 29.117323 15.955510 15.956532 15.958173 15.958011 15.958163 15.958548 15.958861 15.957884 15.958314 15.959313 15.958242 15.958316 15.957760 2.684383 1.320746 1.327800 1.337485 1.418370 1.395012 1.471182 1.413816 1.383718 1.405241 1.387988 1.221358 1.244080 1.235757 0.901089 0.998936 1.025058 1.035399 1.051599 1.259610 1.521682 1.067021 1.082844 1.357601 1.417847 1.268846 1.166172 1.304549 1.202095 1.232550 1.237260 1.324174 1.212255 1.252811 1.230669 1.283664 1.224808 1.234513 1.323956 1.228550 2.207446 2.059246 1.051576 1.120025 1.051728 1.017048 0.945148 1.182033 1.064758 1.115122 1.050564 1.157243 1.203447 1.121405 1.055345 1.246280 1.171332 1.190899 1.188953 1.274836 1.318820 1.255480 1.260222 1.180943 1.309454 1.314811 1.291278 1.287751 1.315150 1.095861 1.297124 1.406078 1.177458 1.326669 1.336434 1.455846 1.430307 1.354895 1.541037 1.182545 1.295432 1.643441 1.425855 1.331463 1.557403 1.616146 1.415633 1.372183 1.607156 1.834114 1.718328 1.817134 1.880339 1.648921 2.136507 2.033680 2.089546 2.228033 2.371431 2.017426 2.370040 2.365697 2.330888 2.128461 2.464969 2.227494 2.023742 2.147841 2.534576 2.070033 1.995849 2.008077 1.711738 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13257 0.85913 0.98197 0.85299 1.30901 0.95029 1.09828 0.40661 0.34126 0.24765 1.17430 0.81405 0.72735 0.57146 0.86683 0.85893 0.91117 0.02849 0.01418 0.10085 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0.28289 0.51597 0.27188 0.51291 0.28338 0.51327 0.28485 0.51659 0.29378 0.51369 0.28893 0.51348 0.26950 0.51993 0.26888 0.51407 0.28707 0.51440 0.28069 0.51498 0.29908 0.51341 0.29267 0.51398 0.30393 0.52065 0.27399 0.51431 0.27748 0.51490 0.29347 0.51593 0.28900 0.51447 0.28765 0.51614 0.29652 0.51409 0.29583 0.51423 0.28779 0.51008 0.33445 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 O 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 -0.179753 -0.067613 -0.442533 -0.458836 -0.386358 -0.401482 -0.379510 -0.387097 -0.380506 -0.385819 -0.390638 -0.380295 -0.400161 -0.125832 0.231794 0.203104 0.203830 0.212152 0.203706 0.201882 0.189628 0.197378 0.217019 0.211192 0.198860 0.204917 0.185943 0.193917 0.182093 0.205365 0.208209 0.191631 0.195065 0.197880 0.187338 0.190083 0.197981 0.155467 0.00000 -9.56374798e-01 -2.02801498e-01 -9.65445245e-01 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0.000019734 172.13849999999996 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,14,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,14.1/rA:38O1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000078737 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,14,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,14.1/rA:38O1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6277.inp" -scrdir="/scratch/" chk=000078737-Freq.chk nprocshared=8 mem=31GB #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 000078737 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 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000046 0.010715 0.003542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.754143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.0154718731 188 432 188 55 55 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 38 38 38 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 0 172.13849999999996 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,14,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,14.1/rA:38O1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.472642 0.000000 3.530826 1.563367 0.000000 3.467611 1.564331 2.605592 0.000000 4.862903 2.621741 1.553267 3.231085 0.000000 3.894219 2.625551 3.945447 1.554225 4.365823 0.000000 5.146023 3.197471 2.606010 3.972554 1.548274 4.683319 0.000000 4.531348 3.180515 4.344506 2.621310 4.357664 1.554222 4.164461 0.000000 6.656106 4.613380 4.003398 5.087109 2.609505 5.627956 1.554457 4.867320 0.000000 5.634919 3.739512 4.421303 3.141009 3.897548 2.609264 3.625487 1.548755 3.881504 0.000000 7.287690 5.052762 4.691460 5.049521 3.280518 5.362096 2.655967 4.528055 1.556296 3.182575 0.000000 6.366031 4.606395 5.081701 4.427162 4.290597 3.966011 3.462056 2.595430 3.302389 1.547754 2.655321 0.000000 7.468947 5.445625 5.507437 5.295884 4.333699 5.147102 3.488010 3.975726 2.654087 2.603819 1.556450 1.552503 0.000000 1.254097 1.520564 2.511190 2.499938 3.924279 3.349955 4.512493 4.180793 6.009596 5.066308 6.557524 5.952038 6.908077 0.000000 2.583030 1.103300 2.188856 2.203121 2.830304 2.686779 2.822938 2.704151 4.217971 3.341077 4.726419 3.932310 4.908386 2.127674 0.000000 3.420706 2.188460 1.109520 3.543776 2.177879 4.775565 2.838785 5.071456 4.303586 5.242839 5.282569 5.697089 6.116229 2.661778 2.552433 0.000000 3.956718 2.191801 1.109874 2.801938 2.184274 4.321577 3.544213 5.009606 4.790393 5.069844 5.339508 5.909768 6.259191 2.786296 3.098124 1.779890 0.000000 4.445407 2.191098 2.628297 1.105334 2.762961 2.187156 3.658062 2.908368 4.536149 2.847598 4.315528 4.141936 4.728922 3.392411 2.768880 3.710343 2.728245 0.000000 3.572749 2.195700 3.075501 1.110998 3.947523 2.181277 4.909680 3.556127 6.055366 4.148236 6.018271 5.504872 6.338656 2.538452 3.065643 3.960165 2.891027 1.761706 0.000000 5.644098 3.552230 2.171788 4.179424 1.109516 5.415463 2.176683 5.454481 2.866348 4.891919 3.670837 5.183965 4.966958 4.681228 3.849350 2.500840 2.453053 3.632851 4.744599 0.000000 5.325469 2.883105 2.188494 2.910492 1.107612 3.974298 2.189620 4.023051 2.817098 3.343549 2.917984 3.967160 3.940832 4.295048 3.187454 3.094206 2.520505 2.117845 3.622621 1.766835 0.000000 4.852507 3.553788 4.725092 2.169234 5.029214 1.109247 5.467405 2.186289 6.244021 2.902913 5.733691 4.393895 5.467522 4.240503 3.747364 5.654009 4.926535 2.479365 2.465307 6.018368 4.429682 0.000000 3.373282 2.906030 4.410408 2.188883 5.100600 1.108602 5.368175 2.177464 6.449579 3.542424 6.327086 4.745903 6.051910 3.126804 2.921025 5.078564 4.781405 3.097422 2.499576 6.147423 4.872170 1.776405 0.000000 4.614284 2.811692 2.809442 3.529473 2.184405 3.933012 1.103913 3.228560 2.185894 2.905967 2.900368 2.743987 3.229079 4.128490 2.135496 3.121113 3.841545 3.417703 4.567455 3.090572 2.591979 4.791880 4.549356 0.000000 5.118763 3.582482 2.854370 4.672867 2.170638 5.435245 1.110041 4.948635 2.176588 4.607298 3.573306 4.322152 4.374857 4.640617 3.155368 2.637137 3.823947 4.518740 5.538147 2.483562 3.091393 6.317520 5.969723 1.768340 0.000000 5.184343 4.187611 5.431609 3.553573 5.454735 2.178990 5.164875 1.108405 5.745634 2.190490 5.282725 2.989025 4.454324 5.007135 3.669435 6.124628 6.080035 3.886169 4.351077 6.548218 5.090085 2.488451 2.481340 4.179370 5.920563 0.000000 3.957274 2.897697 4.070713 2.920032 4.179837 2.184296 3.740035 1.108953 4.607082 2.176952 4.602336 2.682297 4.105187 3.809074 2.095746 4.586673 4.906473 3.362045 3.903470 5.279982 4.130988 3.094266 2.476440 2.687466 4.331512 1.764152 0.000000 7.054240 5.258670 4.781567 5.849137 3.539454 6.216855 2.179931 5.252459 1.109997 4.346647 2.178342 3.402735 2.768235 6.578027 4.668375 4.918417 5.672799 5.420104 6.870300 3.810123 3.858753 6.896308 6.954358 2.541850 2.427821 6.015080 4.843448 0.000000 7.263713 5.194824 4.277197 5.713241 2.809067 6.452554 2.168590 5.846255 1.110355 4.837410 2.176608 4.364219 3.537730 6.536614 4.961894 4.489943 4.907868 5.075356 6.580365 2.615229 3.084567 7.031981 7.291763 3.084632 2.510332 6.769627 5.614701 1.772505 0.000000 5.424520 3.208482 3.591418 2.645925 2.941123 2.703943 2.970035 2.170540 3.313070 1.103815 2.705322 2.162017 2.718818 4.658217 3.042945 4.495662 4.156729 2.065859 3.643534 3.891821 2.266480 3.037894 3.738798 2.515569 4.027405 3.075519 2.647513 4.019337 4.131141 0.000000 6.484469 4.589496 5.265563 3.680753 4.706174 2.995014 4.586589 2.192887 4.648732 1.109407 3.640167 2.189596 2.942820 5.867256 4.333223 6.174555 5.767348 3.264807 4.532060 5.628820 3.960576 2.865690 3.957454 3.969413 5.619149 2.453514 3.082916 5.149642 5.529573 1.766501 0.000000 8.352536 6.086837 5.582528 6.052972 4.085452 6.398486 3.537801 5.578047 2.167627 4.161052 1.109168 3.555882 2.153200 7.589396 5.807604 6.138374 6.143270 5.235668 6.971384 4.232384 3.707372 6.686522 7.392117 3.936297 4.328371 6.277483 5.693067 2.611631 2.332391 3.704458 4.444367 0.000000 6.997872 4.615936 4.244946 4.378119 2.889028 4.820368 2.813674 4.260370 2.195974 2.907256 1.108079 2.953295 2.196583 6.131237 4.511331 5.013278 4.717990 3.500370 5.251945 3.310242 2.199430 5.069932 5.855470 3.072078 3.858123 5.086630 4.525975 3.090508 2.636127 2.161699 3.232308 1.760592 0.000000 6.993315 5.461322 6.096016 5.189949 5.386904 4.436582 4.518912 2.945984 4.298769 2.187674 3.577268 1.109358 2.177902 6.705420 4.725431 6.692974 6.926370 4.998600 6.232847 6.292325 5.046180 4.757642 5.101151 3.732983 5.306300 2.920248 3.089204 4.230644 5.357212 3.075470 2.475684 4.327390 3.924355 0.000000 5.776140 4.243033 4.713465 4.433255 4.044633 4.084488 2.959097 2.715123 3.055430 2.177073 2.964358 1.108389 2.184633 5.499646 3.388898 5.142714 5.671817 4.327964 5.541683 4.952649 4.013581 4.753595 4.704537 2.091382 3.615911 3.210270 2.334172 2.962714 4.165719 2.606075 3.089331 3.930270 3.410229 1.766750 0.000000 8.229174 6.135445 6.240766 5.727552 5.062460 5.473945 4.441016 4.375438 3.566560 2.895207 2.168031 2.178312 1.110537 7.607545 5.700785 6.959260 6.876446 5.063453 6.699927 5.658474 4.468349 5.576334 6.436461 4.208049 5.392420 4.711078 4.741919 3.776081 4.303913 3.086387 2.799795 2.411981 2.493597 2.470857 3.089146 0.000000 8.074320 6.206051 6.224914 6.231619 5.027954 6.045210 3.927785 4.753553 2.902436 3.537547 2.177630 2.174314 1.109982 7.623398 5.546137 6.690944 7.057148 5.736828 7.303988 5.580194 4.808540 6.439113 6.869021 3.698622 4.614722 5.135631 4.706617 2.587090 3.733032 3.743825 3.918592 2.459533 3.096454 2.479689 2.474566 1.774034 0.000000 2.066977 2.226377 2.794372 2.835169 4.296584 3.905530 5.181916 4.980116 6.648457 5.772877 7.154661 6.788479 7.643697 1.125566 3.104038 2.990049 2.607888 3.615876 2.441021 4.887037 4.589881 4.599452 3.717067 4.962393 5.327904 5.811435 4.774226 7.328018 7.048272 5.243211 6.467149 8.132184 6.599411 7.583106 6.432845 8.274061 8.428270 0.000000 C13H24O 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 0 172.13849999999996 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,14,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,14.1/rA:38O1CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9030186 0.4344078 0.3369011 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= 8778 NPrTT= 43144 LenC2= 8319 LenP2D= 27741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.57D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 186 186 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.811043208857 -583.941948806187 -0.130905597330 -584.092919911981 -0.150971105794 -583.298149552491 0.794770359490 -584.083259756500 -0.785110204009 -584.178782143974 -0.095522387473 -584.179003079043 -0.000220935069 -584.179078032161 -0.000074953118 -584.179030557198 0.000047474963 -584.179029490854 0.000001066344 -584.179031028687 -0.000001537833 -584.179031044999 -0.000000016312 -584.179031061979 -0.000000016981 -584.179031062199 -0.000000000220 -584.179031062210 -0.000000000011 -584.179031062 15 5.809418867841e+02 -3.282596843937e+03 1.154460454218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327411. IVT= 127610 IEndB= 127610 NGot= 4160749568 MDV= 4002797698 LenX= 4002797698 LenY= 4002761913 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210726. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.32D-15 1.00D-09 XBig12= 1.30D+02 2.32D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.32D-15 1.00D-09 XBig12= 9.99D+00 5.23D-01. 114 vectors produced by pass 2 Test12= 7.32D-15 1.00D-09 XBig12= 3.27D-02 1.68D-02. 114 vectors produced by pass 3 Test12= 7.32D-15 1.00D-09 XBig12= 9.43D-06 2.01D-04. 46 vectors produced by pass 4 Test12= 7.32D-15 1.00D-09 XBig12= 4.38D-10 1.44D-06. 3 vectors produced by pass 5 Test12= 7.32D-15 1.00D-09 XBig12= 1.65D-14 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 505 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.959 -1.067 137.634 1.314 -1.998 119.740 224.111 -2.486 211.357 12.852 -6.662 227.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1775.400S 2017-06-12T13:40:10.000+02:00 -18.76328 -9.98233 -9.90877 -9.90496 -9.90232 -9.89660 -9.89397 -9.89029 -9.88957 -9.88868 -9.88859 -9.88847 -9.88655 -9.88494 -0.95372 -0.75214 -0.72564 -0.71988 -0.67639 -0.66993 -0.61636 -0.60611 -0.56552 -0.54591 -0.52471 -0.50953 -0.50075 -0.48372 -0.43344 -0.41902 -0.41188 -0.40362 -0.40082 -0.38258 -0.37893 -0.37080 -0.36873 -0.35632 -0.34614 -0.34550 -0.32711 -0.32193 -0.32029 -0.31279 -0.31008 -0.29931 -0.28965 -0.28180 -0.27866 -0.27667 -0.27099 -0.26040 -0.26018 -0.25804 -0.19896 -0.07208 0.06430 0.07110 0.08250 0.08498 0.09253 0.10384 0.10745 0.11393 0.12394 0.12457 0.12970 0.13115 0.13843 0.14264 0.15125 0.15724 0.16123 0.16614 0.16815 0.17332 0.17878 0.18055 0.18202 0.19071 0.19804 0.20558 0.21008 0.21471 0.21817 0.22242 0.22590 0.22902 0.23898 0.24256 0.25718 0.26826 0.27309 0.28902 0.29172 0.29934 0.30605 0.31499 0.31752 0.32527 0.33153 0.34020 0.34604 0.35200 0.36050 0.37148 0.38441 0.38793 0.39905 0.40761 0.40916 0.42320 0.43807 0.44144 0.45244 0.46081 0.47528 0.48824 0.49768 0.50390 0.51523 0.52083 0.52512 0.53722 0.54571 0.56917 0.58743 0.61620 0.62881 0.64070 0.66020 0.71781 0.73525 0.75973 0.77957 0.80534 0.82572 0.85620 0.87756 0.91466 0.91991 0.92832 0.93415 0.96774 0.97420 1.00848 1.01398 1.02338 1.03516 1.05809 1.07002 1.10046 1.10141 1.11860 1.12147 1.13051 1.15025 1.15867 1.17242 1.18203 1.19696 1.21166 1.25332 1.26960 1.28345 1.33880 1.34230 1.35773 1.39348 1.42973 1.46899 1.50383 1.54680 1.67294 22.43383 22.49686 22.52604 22.55821 22.60069 22.61620 22.66374 22.66575 22.67086 22.67744 22.68341 22.69346 22.69847 41.51890 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 O 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 -0.179755 -0.067526 -0.442529 -0.458961 -0.386329 -0.401357 -0.379591 -0.387261 -0.380447 -0.385654 -0.390620 -0.380299 -0.400113 -0.125850 0.231777 0.203099 0.203822 0.212158 0.203730 0.201881 0.189619 0.197371 0.217001 0.211194 0.198871 0.204930 0.185979 0.193906 0.182085 0.205327 0.208171 0.191624 0.195049 0.197872 0.187327 0.190067 0.197956 0.155476 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 O C C C C C C C C C C C C C -0.179755 0.164251 -0.035609 -0.043074 0.005171 0.013014 0.030474 0.003648 -0.004456 0.027844 -0.003946 0.004900 -0.012090 0.029626 0.00000 9.54788003e-01 -1.93312727e-01 9.68902160e-01 1.57958639e+02 -1.06662435e+00 1.37633565e+02 1.31407816e+00 -1.99825812e+00 1.19739763e+02 -13.2042 -0.0006 -0.0002 -0.0001 4.0166 14.0746 39.0498 40.8530 98.3286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.8352 40.6905 98.2267 108.4334 137.1066 151.1352 187.2122 208.2965 218.7963 229.9597 259.5985 268.5868 283.0075 310.3041 338.5778 380.9696 386.3358 401.8194 480.4205 495.3530 501.7566 527.9501 699.1390 717.1979 730.3517 767.8668 783.9069 806.9619 815.0528 836.3938 888.3419 902.1496 906.7773 921.3415 942.7120 982.2971 1000.4864 1010.0401 1032.8938 1041.0669 1051.4711 1069.5104 1090.4303 1100.7836 1107.9856 1120.4180 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