Gaussian 09 GINC-KIMIK2023 CBGUSER 000260504 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 324.1996999999998 0 1 AuxInfo=1/0/N:25,23,24,22,17,18,12,20,21,14,15,9,7,13,19,11,16,8,10,6,3,5,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s1s8;s2s10;s7;s6s7;s11s12;s9;s4s15;s9;s9;s5s16;s13s17;s18s19;s1;s2;s4;s5;s12;s14;s15;s17;s18;s20;s21;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12895.inp" -scrdir="/scratch/" chk=000260504.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 000260504 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 16 16 16 16 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R45 R46 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 11 12 12 13 14 15 15 16 17 17 18 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 10 22 11 23 8 33 16 24 19 25 13 8 12 13 10 15 17 18 11 14 14 26 20 27 16 28 19 20 29 21 30 21 31 32 34 35 36 37 38 39 40 41 42 43 44 45 1.3872 1.4555 1.3593 1.4552 1.3403 1.0622 1.3752 1.4499 1.3827 1.449 1.2415 1.4207 1.416 1.4622 1.4249 1.4061 1.469 1.4016 1.4031 1.4251 1.3758 1.0953 1.4774 1.0883 1.3988 1.0906 1.4245 1.3433 1.1016 1.3995 1.0897 1.3956 1.0914 1.0873 1.0945 1.0908 1.0974 1.0956 1.0932 1.0972 1.0949 1.0952 1.0961 1.0938 1.0938 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 16 19 8 8 12 3 3 7 15 15 17 1 1 8 2 2 10 7 7 14 6 6 7 11 11 12 9 9 16 4 4 15 9 9 20 9 9 21 5 5 16 13 13 17 18 18 19 1 1 1 34 34 35 2 2 2 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 1 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 33 24 25 12 13 13 7 10 10 17 18 18 8 11 11 10 14 14 14 26 26 7 20 20 12 27 27 16 28 28 15 19 19 20 29 29 21 30 30 16 21 21 17 31 31 19 32 32 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 114.2499 118.8883 112.0646 118.1838 117.4367 118.1759 119.1908 122.6324 122.7386 116.3932 120.8555 121.0672 119.6591 119.2725 121.6758 119.209 118.8633 127.62 111.8885 120.4833 121.8386 118.6211 119.5403 119.7424 119.9399 120.3176 119.7811 118.2043 122.0145 120.185 121.1013 118.7095 112.5986 127.6716 119.7293 124.4331 115.6083 119.9554 120.6427 120.1884 119.1672 115.2439 125.0025 119.7536 120.9437 116.8152 122.2398 120.0259 119.1223 120.8517 101.8342 110.5512 109.5682 112.0133 111.0267 111.4438 101.6216 109.6437 110.1472 112.2017 112.1054 110.756 110.1228 110.037 101.7406 111.1224 111.7165 111.7294 110.4177 110.3868 101.5733 112.0328 110.9899 110.9776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 10 10 10 23 23 11 11 11 33 33 24 24 16 16 16 25 25 19 19 19 12 12 13 13 8 8 13 13 8 8 12 12 3 3 7 7 17 17 18 18 15 15 18 18 15 15 17 17 1 1 8 8 2 2 10 10 7 7 26 26 6 6 7 7 9 9 28 28 4 4 15 15 9 9 29 29 9 9 30 30 5 5 16 16 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 22 22 22 11 11 23 23 23 8 8 16 16 24 24 24 19 19 25 25 25 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 11 11 11 11 14 14 14 14 14 14 14 14 20 20 20 20 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 11 34 35 36 10 14 37 38 39 7 10 15 19 40 41 42 16 21 43 44 45 3 10 3 10 14 26 14 26 6 20 6 20 1 11 1 11 16 28 16 28 20 29 20 29 21 30 21 30 2 14 2 14 12 27 12 27 11 27 11 27 17 31 17 31 4 19 4 19 5 21 5 21 13 31 13 31 19 32 19 32 18 32 18 32 62.1511 -123.6824 176.5332 57.3539 -65.8507 0.1027 179.0542 -174.7626 66.3542 -55.7709 -1.646 179.6427 -178.6278 1.6399 60.7028 -62.1268 179.2993 -179.1538 0.7977 61.9053 -62.5229 179.7049 -179.1818 -0.5265 1.1564 179.8116 0.3923 -179.6381 -179.9582 0.0114 -0.9998 179.1457 179.3542 -0.5004 -6.8075 179.0063 174.4552 0.2691 -179.9778 -0.7451 -0.3891 178.8436 -32.3817 148.2725 148.0281 -31.3177 0.7821 -179.707 -179.6219 -0.1109 4.674 -174.1971 179.0059 0.1348 -179.3079 0.5875 -0.2716 179.6238 0.0007 -179.8906 -179.9686 0.1401 1.303 -178.2896 -178.8427 1.5647 -179.9261 -0.1701 0.8231 -179.421 0.0165 -179.9378 -179.6989 0.3468 -179.762 -0.1918 -0.4429 179.1272 -0.6064 179.482 179.8777 -0.0339 -179.9106 -0.0006 0.0389 179.9489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 270 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= 18145 NPrTT= 93250 LenC2= 13377 LenP2D= 41257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.03D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00373 0.00499 0.00871 0.00937 0.01026 0.01085 0.01375 0.01388 0.01668 0.01698 0.01760 0.01843 0.01877 0.01922 0.01960 0.01971 0.01974 0.01987 0.02011 0.02020 0.02065 0.02068 0.02082 0.02090 0.02099 0.02128 0.02139 0.02216 0.02283 0.02675 0.02811 0.04144 0.09957 0.09991 0.10038 0.10086 0.10625 0.10640 0.10684 0.10722 0.12360 0.13332 0.15194 0.15757 0.15859 0.15972 0.15986 0.15999 0.16000 0.16001 0.16005 0.16008 0.16013 0.16016 0.16029 0.16056 0.16065 0.16105 0.16186 0.16269 0.16886 0.21314 0.21899 0.22166 0.22414 0.22555 0.23041 0.24013 0.24524 0.24619 0.24754 0.24945 0.25000 0.25035 0.25204 0.25631 0.26404 0.29603 0.30135 0.32707 0.33531 0.33797 0.33939 0.33949 0.34109 0.34166 0.34192 0.34254 0.34276 0.34328 0.34377 0.34408 0.34545 0.34590 0.34752 0.34849 0.34987 0.35059 0.35143 0.35686 0.36141 0.36832 0.37347 0.37446 0.38662 0.38984 0.39244 0.40868 0.41813 0.42064 0.43036 0.43135 0.43946 0.45100 0.45492 0.46332 0.46522 0.47722 0.48609 0.50099 0.51406 0.54098 0.56571 0.58417 0.66877 0.76861 0.79446 1.62329 RFO step: Lambda=-6.62117250D-08. 1 2 3 0.00098386 0.00000141 0.00000000 0.00000066 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 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.66039 2.79902 2.62690 2.78935 2.59293 2.02832 2.65231 2.79484 2.64407 2.77448 2.48722 2.73408 2.70076 2.77311 2.70072 2.69508 2.76165 2.68814 2.68702 2.70264 2.63006 2.06574 2.77427 2.06573 2.65188 2.06768 2.71435 2.59623 2.07816 2.66030 2.07101 2.67573 2.06636 2.06685 2.08043 2.09453 2.08058 2.08099 2.08744 2.07889 2.09229 2.08186 2.07943 2.09124 2.09050 2.07776 2.04422 2.14150 1.83489 2.06227 2.05648 2.05748 2.06408 2.16136 2.10153 2.06658 2.11498 2.15298 2.05575 2.07444 2.12021 2.08380 2.07475 2.21642 1.97171 2.09481 2.11489 2.09861 2.06968 2.07836 2.08069 2.12413 2.10918 2.04818 2.12575 2.12746 2.11816 2.03757 2.03772 2.15903 2.08343 2.22648 2.03575 2.02096 2.11586 2.08141 2.08589 2.03312 2.16763 2.08225 2.10902 2.06533 2.10883 2.10124 2.08282 2.09902 1.83051 1.92652 1.92479 1.92081 1.93509 1.92431 1.81210 1.93578 1.94081 1.92209 1.94148 1.91016 1.92515 1.93931 1.82707 1.92221 1.91649 1.93171 1.94190 1.93676 1.83168 1.91824 1.91657 1.91701 0.99615 -2.24744 3.11194 1.04365 -1.08696 0.20710 -2.95825 3.05875 0.99480 -1.13512 0.00374 3.13124 -2.27843 0.94719 1.01916 -1.11769 3.07974 3.07846 -0.04220 1.10629 -1.03543 -3.10510 3.10397 -0.02313 -0.01351 -3.14061 0.01111 -3.13226 3.12713 -0.01623 0.00494 -3.13390 -3.11099 0.03335 -0.07210 -3.11222 3.05528 0.01517 3.13589 -0.00299 -0.01189 3.13242 -0.02696 3.11532 3.12087 -0.02003 0.01701 -3.13105 -3.13048 0.00464 0.07902 -3.03731 3.12129 0.00496 -3.13669 0.01760 -0.01701 3.13727 0.00867 3.13700 -3.13118 -0.00286 -0.00830 3.13799 3.13054 -0.00636 -3.07158 -0.01020 0.06742 3.12880 -0.03878 3.08297 -3.09426 0.02748 3.14148 -0.00492 -0.00080 3.13598 0.00019 3.12664 -3.13491 -0.00846 3.09745 -0.02885 -0.02266 3.13422 0.00005 0.00005 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00004 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 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 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00007 -0.00001 -0.00002 0.00005 -0.00004 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 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-0.00009 -0.00011 -0.00007 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00009 0.00009 -0.00002 0.00002 -0.00005 0.00009 -0.00002 0.00000 0.00004 -0.00004 0.00004 0.00000 0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00020 0.00012 0.00000 -0.00020 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00004 -0.00016 0.00014 0.00003 0.00014 -0.00010 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00004 0.00009 -0.00007 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00005 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00006 0.00004 -0.00001 0.00004 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00007 0.00003 0.00007 0.00004 0.00001 -0.00008 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00067 0.00081 -0.00059 -0.00063 -0.00065 -0.00260 -0.00226 0.00207 0.00207 0.00208 0.00002 -0.00001 -0.00002 -0.00008 0.00102 0.00100 0.00103 0.00026 0.00031 -0.00007 -0.00007 -0.00006 0.00012 0.00015 0.00004 0.00006 -0.00016 0.00001 -0.00006 0.00011 0.00000 -0.00008 -0.00010 -0.00017 0.00020 0.00005 0.00017 0.00003 -0.00001 -0.00011 -0.00006 -0.00016 -0.00035 -0.00030 -0.00030 -0.00025 0.00019 0.00015 0.00014 0.00011 0.00004 -0.00032 0.00016 -0.00020 -0.00012 -0.00024 0.00020 0.00008 -0.00001 0.00011 -0.00018 -0.00006 0.00010 0.00015 0.00017 0.00022 -0.00022 -0.00017 -0.00012 -0.00007 0.00037 0.00033 0.00030 0.00026 -0.00007 -0.00012 -0.00011 -0.00017 -0.00009 0.00004 -0.00006 0.00008 -0.00018 -0.00031 -0.00014 -0.00027 2.66048 2.79911 2.62688 2.78937 2.59288 2.02841 2.65228 2.79483 2.64411 2.77444 2.48726 2.73408 2.70077 2.77308 2.70076 2.69504 2.76169 2.68817 2.68700 2.70267 2.63004 2.06574 2.77426 2.06573 2.65192 2.06768 2.71431 2.59622 2.07815 2.66029 2.07101 2.67574 2.06636 2.06685 2.08044 2.09451 2.08058 2.08099 2.08743 2.07888 2.09229 2.08186 2.07943 2.09124 2.09051 2.07776 2.04402 2.14162 1.83489 2.06207 2.05647 2.05747 2.06411 2.16134 2.10155 2.06658 2.11497 2.15301 2.05576 2.07440 2.12005 2.08394 2.07479 2.21656 1.97161 2.09478 2.11490 2.09859 2.06969 2.07835 2.08068 2.12415 2.10920 2.04818 2.12574 2.12745 2.11820 2.03753 2.03780 2.15897 2.08341 2.22647 2.03575 2.02097 2.11586 2.08138 2.08592 2.03307 2.16765 2.08228 2.10905 2.06531 2.10882 2.10122 2.08285 2.09902 1.83048 1.92653 1.92473 1.92085 1.93507 1.92435 1.81205 1.93578 1.94082 1.92211 1.94151 1.91015 1.92507 1.93934 1.82715 1.92224 1.91649 1.93163 1.94194 1.93676 1.83169 1.91822 1.91656 1.91699 0.99682 -2.24663 3.11135 1.04302 -1.08762 0.20450 -2.96050 3.06082 0.99687 -1.13304 0.00375 3.13123 -2.27845 0.94711 1.02018 -1.11668 3.08077 3.07873 -0.04190 1.10622 -1.03550 -3.10516 3.10410 -0.02298 -0.01347 -3.14055 0.01095 -3.13224 3.12707 -0.01612 0.00494 -3.13398 -3.11109 0.03318 -0.07191 -3.11216 3.05545 0.01520 3.13588 -0.00310 -0.01195 3.13226 -0.02731 3.11502 3.12058 -0.02028 0.01720 -3.13090 -3.13034 0.00475 0.07906 -3.03763 3.12145 0.00476 -3.13681 0.01736 -0.01681 3.13735 0.00865 3.13711 -3.13137 -0.00292 -0.00820 3.13814 3.13071 -0.00613 -3.07180 -0.01036 0.06730 3.12873 -0.03841 3.08330 -3.09396 0.02775 3.14141 -0.00505 -0.00091 3.13581 0.00010 3.12668 -3.13497 -0.00839 3.09727 -0.02916 -0.02280 3.13395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000014 0.004334 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.189706e-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 R45 R46 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 11 12 12 13 14 15 15 16 17 17 18 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 10 22 11 23 8 33 16 24 19 25 13 8 12 13 10 15 17 18 11 14 14 26 20 27 16 28 19 20 29 21 30 21 31 32 34 35 36 37 38 39 40 41 42 43 44 45 1.4078 1.4812 1.3901 1.4761 1.3721 1.0733 1.4035 1.479 1.3992 1.4682 1.3162 1.4468 1.4292 1.4675 1.4292 1.4262 1.4614 1.4225 1.4219 1.4302 1.3918 1.0931 1.4681 1.0931 1.4033 1.0942 1.4364 1.3739 1.0997 1.4078 1.0959 1.4159 1.0935 1.0937 1.1009 1.1084 1.101 1.1012 1.1046 1.1001 1.1072 1.1017 1.1004 1.1066 1.1062 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 8 16 19 8 8 12 3 3 7 15 15 17 1 1 8 2 2 10 7 7 14 6 6 7 11 11 12 9 9 16 4 4 15 9 9 20 9 9 21 5 5 16 13 13 17 18 18 19 1 1 1 34 34 35 2 2 2 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 1 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 33 24 25 12 13 13 7 10 10 17 18 18 8 11 11 10 14 14 14 26 26 7 20 20 12 27 27 16 28 28 15 19 19 20 29 29 21 30 30 16 21 21 17 31 31 19 32 32 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.1252 122.6987 105.1314 118.1591 117.8278 117.8849 118.2629 123.8365 120.409 118.4064 121.1796 123.3567 117.7857 118.8566 121.4792 119.3932 118.8747 126.9913 112.9709 120.024 121.1741 120.2417 118.5842 119.0814 119.2146 121.7038 120.8471 117.3521 121.7967 121.8943 121.3614 116.7442 116.7526 123.7034 119.3715 127.5679 116.6396 115.7924 121.23 119.2561 119.5129 116.4892 124.1961 119.3041 120.8381 118.3346 120.8268 120.3924 119.3367 120.2652 104.8805 110.3813 110.2826 110.0543 110.8722 110.2546 103.8257 110.9118 111.2004 110.1278 111.2387 109.4441 110.3027 111.114 104.6836 110.1343 109.8066 110.6786 111.2629 110.968 104.9476 109.9073 109.8111 109.8366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 22 22 10 10 10 23 23 11 11 11 33 33 24 24 16 16 16 25 25 19 19 19 12 12 13 13 8 8 13 13 8 8 12 12 3 3 7 7 17 17 18 18 15 15 18 18 15 15 17 17 1 1 8 8 2 2 10 10 7 7 26 26 6 6 7 7 9 9 28 28 4 4 15 15 9 9 29 29 9 9 30 30 5 5 16 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 22 22 22 11 11 23 23 23 8 8 16 16 24 24 24 19 19 25 25 25 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 11 11 11 11 14 14 14 14 14 14 14 14 20 20 20 20 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 11 34 35 36 10 14 37 38 39 7 10 15 19 40 41 42 16 21 43 44 45 3 10 3 10 14 26 14 26 6 20 6 20 1 11 1 11 16 28 16 28 20 29 20 29 21 30 21 30 2 14 2 14 12 27 12 27 11 27 11 27 17 31 17 31 4 19 4 19 5 21 5 21 13 31 13 31 19 32 19 32 18 32 18 57.0752 -128.7687 178.3009 59.7966 -62.2785 11.866 -169.4951 175.2532 56.9976 -65.0374 0.214 179.4066 -130.5447 54.2701 58.3933 -64.0387 176.4559 176.3828 -2.4181 63.3858 -59.3256 -177.9091 177.8446 -1.3254 -0.7739 -179.9438 0.6363 -179.465 179.1713 -0.93 0.2831 -179.5595 -178.2468 1.9107 -4.1313 -178.3169 175.0549 0.8692 179.6731 -0.1711 -0.6812 179.4746 -1.5449 178.4946 178.813 -1.1475 0.9746 -179.3962 -179.3633 0.2659 4.5276 -174.025 178.8367 0.2841 -179.7192 1.0081 -0.9748 179.7525 0.4966 179.7366 -179.4036 -0.1637 -0.4754 179.7935 179.3669 -0.3642 -175.9884 -0.5842 3.8627 179.2668 -2.2218 176.6409 -177.2879 1.5747 179.9934 -0.2822 -0.0458 179.6786 0.0111 179.1433 -179.6171 -0.485 177.4711 -1.653 -1.2982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.239542 5.871042 7.232151 9.563113 0.000000 4.602142 2.494212 5.291537 8.292198 10.671615 5.847808 3.458528 3.920130 7.334590 3.440802 2.162627 2.176060 4.727154 1.093137 7.088900 8.263023 6.466772 8.729536 9.531357 5.103085 9.720469 5.723325 3.956978 9.267251 11.971492 2.490956 0.000000 8.751047 8.281031 7.081558 2.543628 4.542582 5.205670 4.987952 6.421289 2.203506 7.388553 7.170874 4.719659 4.265587 5.929542 1.094168 2.132707 2.813781 3.446325 3.424709 2.834914 3.911385 9.407971 9.644380 3.751750 5.849024 3.787768 6.135147 0.000000 7.415925 8.325571 4.853259 5.871033 6.277495 2.405167 4.082674 4.993479 2.187753 6.386515 6.947529 4.965067 2.618916 6.325485 3.496669 4.660958 1.099714 2.654160 4.891828 2.100395 4.060393 7.644443 9.334805 6.980122 6.938056 4.803370 7.110689 3.894325 0.000000 9.798397 10.597538 7.200909 5.327264 4.650206 4.754418 6.388777 7.371947 2.179070 8.755064 9.238120 7.089257 4.950089 8.479029 3.434910 3.927499 2.683013 1.095931 3.439164 4.056337 2.168625 9.987095 11.666854 6.232878 4.935268 6.696589 9.144048 4.361984 2.382695 0.000000 6.547937 6.336405 4.932162 4.755173 6.529012 3.372142 2.773059 4.207182 2.833735 5.199610 5.118137 2.686005 2.207887 4.025368 2.832652 4.192702 2.150082 4.231160 5.247815 1.093471 5.247862 7.201615 7.623597 5.931192 7.691190 2.011768 4.501417 2.215560 3.089128 4.727568 0.000000 12.062018 12.524845 9.576063 4.676544 2.761922 7.129805 8.459047 9.596800 3.449142 10.922794 11.219940 8.894872 7.105096 10.271826 3.911563 3.457993 4.647458 2.164906 2.182241 5.935732 1.093731 12.327781 13.706863 5.203960 2.559545 8.274052 10.763375 5.005105 4.724829 2.483525 6.271995 0.000000 3.869675 5.717800 1.073339 8.898138 9.949946 1.446568 2.394007 1.950293 5.693678 3.270739 4.404897 3.814914 2.185587 4.605894 6.603925 7.978818 4.232571 6.481951 8.552224 3.595250 7.878901 3.937324 6.296650 10.052317 10.739092 4.531175 5.684649 6.426902 3.841782 6.161821 4.389421 8.564315 0.000000 2.059959 4.640475 3.802465 12.984382 14.483719 6.226942 5.485606 4.066805 10.273101 3.339903 4.382671 6.146914 6.435593 5.703814 10.923248 12.322761 8.840428 11.212495 13.108421 7.860276 12.584491 1.100919 3.910111 14.160107 15.390684 7.233270 6.530801 10.454893 8.617401 10.952812 8.242247 13.324280 4.829583 0.000000 2.136796 4.072530 3.455302 11.885764 13.453869 5.598766 4.640407 3.416848 9.347352 2.763157 3.657067 5.199034 5.627037 4.807295 9.913001 11.285922 7.973298 10.339230 12.111115 6.950105 11.666789 1.108378 3.641866 13.143739 14.391762 6.227492 5.617982 9.413196 7.858056 10.165712 7.250139 12.443212 4.386966 1.810355 0.000000 2.129951 4.887871 2.221740 11.589830 12.898000 4.545593 4.229030 2.849924 8.668974 2.776009 4.118242 5.192955 4.918036 5.153010 9.430348 10.823881 7.223533 9.528322 11.514314 6.363416 10.912026 1.100993 4.685324 12.799032 13.737808 6.225418 6.146035 9.071727 6.915902 9.216010 6.887506 11.610480 3.152363 1.813261 1.812626 0.000000 3.873609 2.041640 6.431464 12.565352 14.813123 8.278294 6.197881 5.505125 11.109668 4.100748 3.347532 5.684514 7.657357 4.371457 11.147741 12.416417 9.957242 12.406762 13.591787 8.618624 13.570169 4.750359 1.101212 13.572662 16.036629 6.506190 4.321088 10.290434 10.275110 12.577601 8.365760 14.542652 7.363226 4.858133 4.613478 5.759969 0.000000 2.699963 2.136096 5.191590 12.183320 14.221638 7.175045 5.341449 4.441902 10.342448 3.088695 2.826558 5.155929 6.724950 4.078322 10.556415 11.879032 9.098938 11.558018 12.948975 7.828820 12.786945 3.192921 1.104627 13.318026 15.355918 6.105490 4.401613 9.805743 9.288168 11.620758 7.748916 13.703460 6.155562 3.423695 2.860176 4.223831 1.808329 0.000000 2.418248 2.136217 5.146988 12.422904 14.449717 7.229853 5.440083 4.459083 10.512777 3.057357 2.880542 5.299832 6.825996 4.213467 10.751435 12.089964 9.242649 11.722900 13.156946 7.975397 12.971783 3.437580 1.100099 13.436636 15.589705 6.280002 4.565230 10.004885 9.402835 11.764107 7.926113 13.884998 6.148339 3.436251 3.683774 4.394600 1.816751 1.799852 0.000000 12.122852 11.402353 10.506833 2.132970 3.426172 8.544567 8.469630 9.875049 4.800708 10.780190 10.433934 8.074437 7.744112 9.121030 3.646661 2.764198 5.962583 5.164527 3.412169 6.345223 4.594020 12.937568 12.838270 1.107192 4.711590 7.080428 9.096813 3.776281 6.836118 6.190562 5.812196 5.340426 9.813262 13.935480 13.041093 12.604004 13.364347 13.173859 13.145525 0.000000 13.234655 12.596664 11.459115 2.138892 2.271559 9.343144 9.478596 10.898937 5.217591 11.877461 11.585033 9.162689 8.630051 10.270205 4.132305 2.813593 6.581266 5.252496 2.932346 7.169485 4.297286 13.912452 14.016073 1.101671 3.462841 8.160907 10.273955 4.522934 7.382766 6.284292 6.720080 4.837353 10.693712 14.951850 13.927452 13.523927 14.566432 14.243087 14.386461 1.810880 0.000000 12.729350 11.714405 11.291315 2.055052 3.851636 9.421418 9.093081 10.536087 5.670122 11.339423 10.844101 8.517054 8.500817 9.458561 4.325260 3.339339 6.833596 6.128059 4.114807 7.080256 5.487714 13.519829 13.169413 1.100389 5.179459 7.449291 9.287740 4.262905 7.795846 7.215810 6.386739 6.240502 10.659027 14.551437 13.484300 13.269775 13.608144 13.456518 13.613728 1.806209 1.811270 0.000000 14.032357 14.211822 11.668777 4.855669 2.135099 9.246643 10.332449 11.565922 5.246102 12.829268 12.972110 10.564376 9.069617 11.894191 5.171366 4.148654 6.610865 4.241980 2.795568 7.774900 2.884581 14.423421 15.485321 4.736609 1.106635 9.801110 12.238791 6.162454 6.867301 4.751694 7.887528 2.348332 10.688594 15.427819 14.541493 13.762086 16.247724 15.568856 15.693293 4.912755 3.953435 5.711171 0.000000 13.895789 14.056669 11.540042 4.774033 2.131144 9.133727 10.193774 11.425341 5.155826 12.679933 12.819534 10.423551 8.944441 11.747604 5.085575 4.089179 6.506763 4.178682 2.762314 7.653620 2.856515 14.162679 15.299254 5.041436 1.106246 9.665342 12.092105 6.068654 6.773742 4.695342 7.758803 2.368367 10.569900 15.202960 14.152318 13.511020 16.059974 15.269611 15.600000 5.545384 4.298509 5.893946 1.811658 0.000000 14.930103 14.835263 12.705044 4.714697 2.048720 10.326660 11.157308 12.467785 6.135032 13.659256 13.661524 11.215951 9.994841 12.488988 5.726826 4.458101 7.576640 5.355412 3.327243 8.613549 3.954266 15.336996 16.154935 4.450717 1.099504 10.355113 12.712212 6.588159 7.992919 6.031268 8.548796 3.653761 11.770161 16.380993 15.348294 14.748015 16.847732 16.220506 16.471089 4.957596 3.455232 5.190049 1.805079 1.805043 0.000000 0.5859477 0.0648697 0.0587983 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= 270 270 270 270 270 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 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 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= 18145 NPrTT= 93250 LenC2= 13218 LenP2D= 40700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.28D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 270 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.42726387514 -1185.55008219870 -0.122818323558 -1185.67653470329 -0.126452504594 -1182.81778970102 2.858745002269 -1185.44656471143 -2.628775010407 -1185.76413186572 -0.317567154291 -1185.77862087064 -0.014489004925 -1185.78030886595 -0.001687995307 -1185.78065084506 -0.000341979107 -1185.78065382372 -0.000002978661 -1185.78070798118 -0.000054157457 -1185.78070733653 0.000000644643 -1185.78070845742 -0.000001120888 -1185.78070851699 -0.000000059572 -1185.78070856640 -0.000000049411 -1185.78070856984 -0.000000003435 -1185.78070856997 -0.000000000130 -1185.78070856998 -0.000000000013 -1185.78070857000 -0.000000000017 -1185.78070857 19 1.181570469541e+03 -6.845420296197e+03 2.441388829336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79248311e+00 5.43492041e-01 -8.23305007e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 6 6 6 6 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 0.000267535 -0.001515743 0.007033431 -0.006725076 -0.006204886 -0.005918936 0.006396194 0.029490094 0.036871610 -0.001148501 -0.003441303 -0.000893629 0.008087146 0.004070093 -0.000530222 -0.010562151 0.053629933 0.061548635 0.006791427 -0.001789559 -0.003788110 -0.002501908 -0.009201320 -0.014765926 -0.015674777 0.000490552 0.005292344 0.010555331 -0.005043639 0.001139999 0.021965197 -0.004792628 -0.005613255 0.014651000 -0.001896044 -0.002766969 0.008845032 -0.041077476 -0.046182406 -0.002649487 -0.001071502 -0.001593882 0.000021050 0.004446743 -0.001090177 -0.016403154 0.002040719 0.003274692 0.023784922 0.009918525 0.007327375 0.004665460 0.008237608 0.005474693 -0.005363570 -0.010840997 -0.002756838 -0.023285864 -0.010717803 -0.006482378 -0.000048059 0.008244064 0.002348456 -0.008708231 0.000321412 0.013698720 -0.006673830 -0.012171441 -0.004201300 -0.000553097 -0.017360463 -0.005964393 0.005039652 -0.010950532 -0.004993602 -0.003372409 -0.001470325 -0.001431734 -0.000908000 -0.001846663 -0.002248521 0.000379971 -0.002300049 0.000078952 -0.004816033 0.000679508 -0.003390774 -0.002023465 0.003025672 0.001609020 0.005353712 0.000686241 -0.000344601 0.003513678 0.002706721 0.000020408 -0.008622368 -0.015691528 -0.017422621 -0.005915685 0.007866503 -0.000254217 -0.001307382 0.005602656 -0.009394455 -0.000180599 0.003997434 0.000035129 -0.008198471 0.000245290 -0.000798126 -0.006650320 0.004261094 -0.000949679 -0.004671029 -0.000158190 -0.000367184 0.005519896 -0.002783259 -0.000332594 0.004850140 -0.002212282 -0.002946828 0.005920254 -0.004599345 -0.002602637 0.003096509 0.005049597 0.006518779 0.001098335 0.008317272 -0.002873390 0.006161026 0.005809248 0.000627141 0.061548635 0.011965496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1185.81072933495 -1185.81076668165 -0.000037346698 -1185.81076397877 0.000002702879 -1185.81072932628 0.000034652489 -1185.81072918816 0.000000138124 -1185.81072963494 -0.000000446787 -1185.81072981124 -0.000000176301 -1185.81072986115 -0.000000049910 -1185.81072986298 -0.000000001823 -1185.81072986318 -0.000000000202 -1185.81072986318 -0.000000000005 -1185.81072986 11 1.180225008985e+03 -6.780739119183e+03 2.409841322259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815481 -18.795760 -18.786201 -18.777230 -18.762345 -18.749742 -9.984453 -9.984391 -9.974509 -9.973280 -9.971403 -9.968486 -9.957979 -9.942483 -9.941702 -9.930877 -9.926532 -9.922914 -9.921206 -9.919914 -9.916126 -9.915512 -9.913701 -9.909158 -9.902485 -0.992458 -0.973636 -0.964543 -0.957901 -0.944903 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0.233483 0.243100 0.253193 0.256059 0.257826 0.261622 0.264729 0.268128 0.273475 0.278477 0.284703 0.286273 0.287567 0.291287 0.300420 0.301849 0.307562 0.312008 0.312265 0.316487 0.323824 0.331248 0.334937 0.343679 0.351462 0.358412 0.361710 0.365955 0.374015 0.376879 0.378566 0.380940 0.391969 0.398760 0.400166 0.402835 0.409743 0.414767 0.417596 0.419684 0.426290 0.427399 0.436535 0.445458 0.451393 0.456017 0.475964 0.494008 0.495880 0.501937 0.508346 0.515138 0.525072 0.531518 0.545233 0.547159 0.566200 0.573598 0.592834 0.594848 0.602578 0.616158 0.625448 0.642616 0.662485 0.683358 0.695221 0.712580 0.726650 0.744417 0.746852 0.752193 0.762256 0.767629 0.777835 0.786894 0.801493 0.806652 0.836250 0.838244 0.849619 0.854872 0.881973 0.893280 0.901254 0.904605 0.919246 0.933713 0.942766 0.953063 0.970199 0.985805 0.989788 1.002895 1.010512 1.025146 1.029881 1.036858 1.045182 1.050403 1.055541 1.059279 1.075648 1.089928 1.095150 1.104288 1.109597 1.122448 1.129167 1.139663 1.145589 1.158423 1.166958 1.185556 1.191846 1.209035 1.210043 1.231296 1.235410 1.274353 1.280392 1.300360 1.387244 1.417823 1.449480 1.521811 1.680990 1.730049 1.736328 1.765925 1.776873 1.828768 22.238402 22.379256 22.494046 22.497695 22.512782 22.518191 22.531825 22.536226 22.560674 22.570846 22.596016 22.614889 22.648772 22.703903 22.716625 22.729274 22.760081 22.787804 22.796327 41.537869 41.540093 41.552454 41.560022 41.565493 41.582085 29.116364 29.116471 29.117277 29.117493 29.115847 29.117255 15.955750 15.955951 15.956184 15.955665 15.954932 15.958224 15.954991 15.958466 15.958572 15.958459 15.954422 15.953956 15.953602 15.954346 15.952451 15.953047 15.954389 15.952645 15.953836 2.512623 2.456994 2.456774 2.572732 2.582362 2.712263 1.561853 1.614054 1.655382 1.741242 1.674272 1.688052 1.748574 1.662612 1.686443 1.627080 1.650754 1.749736 1.585306 1.572871 1.622187 1.660676 1.455152 1.550443 1.780296 1.448323 1.599206 1.569114 1.522655 1.514183 1.192302 1.588880 1.215494 1.264227 1.490231 1.211325 1.628877 1.260705 1.288220 1.452947 1.288084 1.333488 1.421870 1.443638 1.462378 1.292943 1.495545 1.340501 1.523502 1.505989 1.503214 2.031420 1.561576 2.098788 1.904589 2.095286 2.076946 1.581650 1.548888 1.953552 2.256439 1.718175 2.477204 1.851403 1.718290 1.949130 1.743647 1.623422 1.567813 1.680704 1.768625 1.970657 2.045178 1.852821 1.970143 1.934606 1.199829 1.371169 1.412626 1.741390 1.664893 1.482874 1.410284 1.874118 1.411591 1.289170 1.380251 1.490320 1.293959 1.648861 1.772586 1.509195 1.740283 1.216942 1.392587 1.554048 1.311016 1.483077 1.531985 1.449766 1.780049 1.586671 1.556957 1.750944 1.618820 1.952852 1.260766 1.663082 1.160790 1.372556 1.440891 1.307187 1.468388 1.636754 1.536456 1.775465 1.555749 1.415686 1.583304 1.901585 1.746101 1.909716 1.760718 1.739114 1.681191 1.430148 1.730567 1.591278 2.010001 1.842540 1.471321 1.781927 1.786641 1.746757 1.792184 2.136427 1.831647 2.216235 1.889184 1.471006 1.566133 1.896449 2.200434 1.885802 1.953530 2.474827 1.963868 2.305491 1.659368 1.980952 2.071083 1.903372 2.068910 1.936727 1.959515 1.822876 1.723251 1.834985 1.732045 2.225412 1.982953 2.035282 1.983902 2.307839 2.785976 2.439184 2.552444 2.625789 2.146957 2.246880 2.930883 2.446276 2.402951 2.385262 2.564255 2.575005 2.555149 2.508724 2.534004 2.662891 2.635212 2.494542 2.394065 2.609769 2.662376 2.675214 2.466849 2.742220 2.608428 2.850447 2.846228 2.967803 2.849095 2.583778 2.812730 2.796413 2.864279 2.871967 2.727740 2.771618 2.856822 2.702631 2.795860 2.618024 2.541341 2.923590 2.664723 2.799028 2.753646 2.697315 2.672771 2.802454 2.852549 2.720462 2.847196 2.737398 2.840039 2.716871 2.784843 2.941303 3.016458 2.876296 2.804190 2.969266 2.969137 2.846369 3.042611 2.785275 2.815558 2.806869 2.880053 2.912154 2.926887 2.915706 5.328768 5.361249 5.411668 5.358103 5.375382 5.261011 57.411651 57.407833 57.404775 57.393056 57.396688 57.391670 57.404723 57.391978 57.407762 57.404626 57.408620 57.399499 57.397060 57.396180 57.398707 57.396127 57.394958 57.383249 57.385888 105.841889 105.844096 105.841866 105.842426 105.840729 105.843661 1.180225008985D+03 PT15369.600S 2018-02-19T16:45:31.000+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 O O O O C C C C 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 -0.299912 -0.240881 -0.437090 -0.256417 -0.290052 -0.324964 0.219488 0.087457 0.490726 0.046521 0.219455 -0.338492 0.170529 -0.420875 -0.518756 0.197032 -0.289048 -0.448860 0.220045 -0.299306 -0.341427 -0.535505 -0.506827 -0.502613 -0.537147 0.215460 0.258487 0.272140 0.266168 0.244314 0.225847 0.245060 0.407017 0.225752 0.205543 0.282838 0.223330 0.221865 0.257483 0.230050 0.232215 0.221866 0.229673 0.229456 0.242354 0.00000 -18.74974 -9.98445 -9.98439 -9.97451 -9.97328 -9.97140 -9.96849 -9.95798 -9.94248 -9.94170 -9.93088 -9.92653 -9.92291 -9.92121 -9.91991 -9.91613 -9.91551 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0.386705 0.225646 0.201525 0.286033 0.225903 0.217747 0.255403 0.213512 0.256846 0.233352 0.225921 0.232167 0.248183 0.00000 1.98240937e+00 6.15112069e-02 -4.04321557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0388 0.1563 -1.0277 5.1449 -78.9000 -140.6306 -155.8580 1.9435 18.2612 2.2206 46.2295 -15.5011 -30.7285 1.9435 18.2612 2.2206 203.1144 69.9312 -39.4629 47.8136 89.9403 -19.5449 4.3002 26.8427 -17.7998 14.8444 -14063.5462 -1645.7321 -914.8294 2.3647 801.9725 -416.9832 -404.1798 351.2504 -456.0299 -3198.8150 -3566.3583 -407.0572 -17.7670 85.7415 -77.6390 0 -1185.8107299 9.395E-9 1.709E-5 34.3705385,-11.5246552,-22.8458833,1.4449747,13.5767894,1.6509907 C01 [X(C19H20O6)] 1.9824094 0.0615112 -0.4043216 @ -0.000016007 -0.000019408 0.000067840 0.000019720 0.000017321 -0.000058507 -0.000012349 -0.000014618 -0.000015060 0.000025652 0.000021060 -0.000029402 0.000007916 0.000002668 -0.000026840 0.000023018 0.000002805 -0.000003232 0.000002825 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-0.000002617 -0.000002683 -0.000000580 0.000003150 -0.000002340 0.000000746 -0.000000123 -0.000005029 0.000004151 0.000001306 -0.000004021 -0.000001763 -0.000001615 -0.000003607 -0.000006383 0.000002474 0.000003111 -0.000004476 0.000004019 0.000002315 0.000004571 0.000010413 0.000004826 -0.000004604 0.000007898 -0.000005325 0.000002088 -0.000000782 0.000006484 0.000006872 0.000001813 0.000007088 0.000000666 0.000001685 0.000002580 0.000003389 324.1996999999998 AuxInfo=1/0/N:25,23,24,22,17,18,12,20,21,14,15,9,7,13,19,11,16,8,10,6,3,5,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s1s8;s2s10;s7;s6s7;s11s12;s9;s4s15;s9;s9;s5s16;s13s17;s18s19;s1;s2;s4;s5;s12;s14;s15;s17;s18;s20;s21;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000260504 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:25,23,24,22,17,18,12,20,21,14,15,9,7,13,19,11,16,8,10,6,3,5,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s1s8;s2s10;s7;s6s7;s11s12;s9;s4s15;s9;s9;s5s16;s13s17;s18s19;s1;s2;s4;s5;s12;s14;s15;s17;s18;s20;s21;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12506.inp" -scrdir="/scratch/" chk=000260504-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260504 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 16 16 16 16 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000136 0.000036 0.085033 0.025650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.589514e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2004.8620828380 290 680 290 91 91 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 0 324.1996999999998 AuxInfo=1/0/N:25,23,24,22,17,18,12,20,21,14,15,9,7,13,19,11,16,8,10,6,3,5,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s1s8;s2s10;s7;s6s7;s11s12;s9;s4s15;s9;s9;s5s16;s13s17;s18s19;s1;s2;s4;s5;s12;s14;s15;s17;s18;s20;s21;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.953008 0.000000 2.818398 4.918180 0.000000 11.275070 10.600193 9.601492 0.000000 12.968096 12.798899 10.841506 2.840911 0.000000 5.098175 6.453957 2.449924 7.602481 8.520425 0.000000 3.797711 4.245906 2.446563 7.526323 9.179666 2.400697 0.000000 2.475023 3.777679 1.372119 8.962144 10.520645 2.795051 1.446813 0.000000 8.827728 9.085851 6.588827 3.720365 4.258229 4.270878 5.106018 6.356649 0.000000 1.407820 2.516502 2.406444 9.899786 11.675535 4.224188 2.505351 1.429161 7.605363 0.000000 2.443100 1.390093 3.698114 9.583205 11.636288 5.070635 2.864913 2.454984 7.798213 1.421909 0.000000 4.259878 3.652477 3.725383 7.160171 9.186247 3.726849 1.429179 2.463734 5.447917 2.855576 2.454311 0.000000 4.975111 5.713297 2.838359 6.769635 8.075407 1.316178 1.467466 2.501484 3.867290 3.824917 4.331215 2.555706 0.000000 3.749572 2.351489 4.199370 8.267173 10.450572 4.857435 2.457404 2.827688 6.823165 2.470277 1.430173 1.391770 3.822035 0.000000 9.320213 9.123739 7.382463 2.390067 3.698492 5.260044 5.523410 6.905523 1.426177 8.002968 7.942059 5.494649 4.549564 6.782685 0.000000 10.713012 10.404046 8.777807 1.403540 2.411159 6.609414 6.916608 8.306306 2.473489 9.385162 9.265887 6.811781 5.948866 8.053345 1.403316 0.000000 7.446434 7.955952 5.133359 4.930224 5.719191 2.814933 3.815752 4.973264 1.461403 6.277597 6.616953 4.408946 2.471962 5.799978 2.541987 3.827022 0.000000 9.905036 10.394127 7.467170 4.231595 3.757168 5.036752 6.297062 7.436850 1.422500 8.758401 9.074922 6.786529 4.941889 8.173227 2.439046 2.831577 2.483100 0.000000 11.613761 11.567658 9.448771 2.504081 1.399184 7.122191 7.837583 9.156878 2.861658 10.340409 10.365739 7.928401 6.696037 9.230699 2.451473 1.436371 4.322254 2.450228 0.000000 6.317769 6.606485 4.306216 5.311315 6.659004 2.402871 2.563801 3.862302 2.543910 5.066953 5.285933 3.035690 1.468082 4.427130 3.085082 4.486631 1.373864 3.790058 5.296592 0.000000 11.232424 11.545939 8.851751 3.771493 2.487874 6.432514 7.555482 8.758707 2.466148 10.044798 10.263816 7.900970 6.257442 9.266397 2.817905 2.461486 3.786171 1.407773 1.415936 5.001656 0.000000 1.481179 4.120101 2.912532 11.929260 13.436439 5.280346 4.468963 3.079355 9.245482 2.465222 3.612753 5.166143 5.421277 4.833485 9.876440 11.272200 7.825187 10.209072 12.067449 6.827865 11.569338 0.000000 2.782750 1.476062 5.346532 12.005057 14.129500 7.264457 5.284846 4.475384 10.298218 3.054791 2.515559 4.950751 6.723917 3.745890 10.441829 11.751980 9.085600 11.555528 12.869013 7.775176 12.762603 3.705219 0.000000 12.386720 11.619657 10.755191 1.478962 2.930785 8.756651 8.675110 10.107612 4.833177 11.017018 10.651589 8.258243 7.938530 9.312492 3.586781 2.473150 6.082079 5.159462 3.116055 6.492818 4.466378 13.128540 13.054417 0.000000 13.978683 14.015683 11.691615 4.306592 1.468190 9.293269 10.229661 11.508297 5.155770 12.734048 12.805211 10.374339 9.020059 11.680583 4.904767 3.754614 6.575987 4.289631 2.455855 7.671404 2.883632 14.355651 15.306309 4.293819 0.000000 5.352219 4.493371 4.629272 6.151169 8.314232 4.111718 2.193446 3.463958 4.843899 3.948432 3.434913 1.093142 2.810356 2.141918 4.662158 5.913404 4.042404 6.242336 7.113077 2.718269 7.236130 6.239541 5.871041 7.232151 9.563112 0.000000 4.602142 2.494212 5.291538 8.292198 10.671616 5.847808 3.458528 3.920131 7.334590 3.440801 2.162627 2.176060 4.727154 1.093138 7.088900 8.263024 6.466772 8.729536 9.531357 5.103085 9.720469 5.723325 3.956978 9.267251 11.971492 2.490956 0.000000 8.751047 8.281030 7.081558 2.543629 4.542582 5.205670 4.987951 6.421289 2.203506 7.388552 7.170874 4.719658 4.265586 5.929542 1.094168 2.132708 2.813781 3.446325 3.424709 2.834914 3.911386 9.407971 9.644380 3.751750 5.849024 3.787767 6.135147 0.000000 7.415925 8.325570 4.853259 5.871034 6.277495 2.405167 4.082673 4.993479 2.187754 6.386515 6.947529 4.965066 2.618916 6.325485 3.496670 4.660958 1.099714 2.654161 4.891829 2.100395 4.060393 7.644442 9.334804 6.980123 6.938056 4.803370 7.110689 3.894325 0.000000 9.798396 10.597537 7.200909 5.327264 4.650207 4.754418 6.388776 7.371946 2.179069 8.755064 9.238120 7.089256 4.950089 8.479029 3.434910 3.927499 2.683013 1.095931 3.439164 4.056337 2.168626 9.987094 11.666854 6.232878 4.935268 6.696589 9.144048 4.361984 2.382695 0.000000 6.547937 6.336404 4.932162 4.755173 6.529012 3.372142 2.773058 4.207182 2.833735 5.199609 5.118137 2.686004 2.207886 4.025368 2.832652 4.192703 2.150082 4.231160 5.247815 1.093471 5.247862 7.201615 7.623597 5.931191 7.691190 2.011768 4.501417 2.215560 3.089128 4.727568 0.000000 12.062019 12.524844 9.576063 4.676544 2.761922 7.129806 8.459047 9.596800 3.449142 10.922794 11.219940 8.894872 7.105096 10.271826 3.911563 3.457993 4.647459 2.164906 2.182241 5.935732 1.093731 12.327781 13.706863 5.203960 2.559545 8.274052 10.763375 5.005105 4.724830 2.483526 6.271996 0.000000 3.869675 5.717800 1.073340 8.898139 9.949947 1.446568 2.394007 1.950293 5.693678 3.270739 4.404898 3.814914 2.185588 4.605894 6.603926 7.978819 4.232571 6.481951 8.552224 3.595250 7.878901 3.937323 6.296651 10.052318 10.739092 4.531175 5.684649 6.426902 3.841782 6.161820 4.389421 8.564315 0.000000 2.059959 4.640476 3.802464 12.984383 14.483720 6.226941 5.485607 4.066806 10.273102 3.339904 4.382672 6.146915 6.435593 5.703814 10.923248 12.322761 8.840428 11.212495 13.108421 7.860276 12.584492 1.100919 3.910112 14.160107 15.390684 7.233270 6.530802 10.454893 8.617400 10.952812 8.242247 13.324281 4.829583 0.000000 2.136795 4.072530 3.455302 11.885764 13.453870 5.598766 4.640407 3.416848 9.347352 2.763157 3.657067 5.199034 5.627037 4.807294 9.913001 11.285923 7.973297 10.339231 12.111115 6.950105 11.666790 1.108377 3.641866 13.143739 14.391761 6.227492 5.617982 9.413196 7.858056 10.165711 7.250139 12.443212 4.386966 1.810355 0.000000 2.129951 4.887871 2.221739 11.589830 12.898000 4.545593 4.229030 2.849924 8.668974 2.776009 4.118242 5.192955 4.918036 5.153009 9.430347 10.823881 7.223532 9.528322 11.514313 6.363415 10.912026 1.100993 4.685325 12.799031 13.737807 6.225418 6.146035 9.071726 6.915901 9.216010 6.887505 11.610480 3.152362 1.813261 1.812626 0.000000 3.873609 2.041640 6.431464 12.565352 14.813123 8.278294 6.197881 5.505126 11.109668 4.100747 3.347531 5.684515 7.657357 4.371457 11.147741 12.416417 9.957242 12.406762 13.591787 8.618624 13.570169 4.750359 1.101211 13.572662 16.036628 6.506190 4.321087 10.290434 10.275110 12.577600 8.365759 14.542652 7.363226 4.858133 4.613478 5.759969 0.000000 2.699963 2.136097 5.191590 12.183321 14.221639 7.175045 5.341449 4.441903 10.342449 3.088695 2.826558 5.155930 6.724950 4.078322 10.556416 11.879033 9.098938 11.558019 12.948975 7.828821 12.786946 3.192922 1.104628 13.318026 15.355918 6.105491 4.401614 9.805743 9.288168 11.620758 7.748916 13.703460 6.155563 3.423695 2.860175 4.223831 1.808329 0.000000 2.418248 2.136217 5.146988 12.422904 14.449717 7.229852 5.440083 4.459083 10.512777 3.057357 2.880541 5.299832 6.825996 4.213466 10.751434 12.089964 9.242648 11.722899 13.156946 7.975396 12.971783 3.437580 1.100100 13.436635 15.589704 6.280001 4.565230 10.004884 9.402834 11.764107 7.926112 13.884998 6.148339 3.436252 3.683774 4.394600 1.816751 1.799852 0.000000 12.122852 11.402353 10.506834 2.132969 3.426172 8.544567 8.469630 9.875049 4.800707 10.780190 10.433934 8.074437 7.744112 9.121030 3.646661 2.764197 5.962583 5.164526 3.412169 6.345223 4.594019 12.937568 12.838270 1.107192 4.711590 7.080429 9.096813 3.776281 6.836119 6.190562 5.812196 5.340426 9.813263 13.935481 13.041094 12.604004 13.364347 13.173860 13.145525 0.000000 13.234655 12.596664 11.459115 2.138892 2.271560 9.343144 9.478596 10.898937 5.217591 11.877460 11.585033 9.162688 8.630050 10.270205 4.132305 2.813592 6.581266 5.252496 2.932346 7.169485 4.297286 13.912452 14.016072 1.101670 3.462841 8.160907 10.273955 4.522934 7.382767 6.284293 6.720080 4.837353 10.693712 14.951850 13.927452 13.523927 14.566431 14.243087 14.386460 1.810879 0.000000 12.729351 11.714405 11.291316 2.055052 3.851636 9.421418 9.093082 10.536088 5.670122 11.339423 10.844102 8.517054 8.500817 9.458562 4.325260 3.339339 6.833596 6.128059 4.114807 7.080257 5.487714 13.519829 13.169413 1.100389 5.179458 7.449292 9.287741 4.262905 7.795846 7.215810 6.386739 6.240502 10.659027 14.551438 13.484300 13.269775 13.608144 13.456519 13.613728 1.806209 1.811269 0.000000 14.032357 14.211822 11.668777 4.855669 2.135099 9.246643 10.332449 11.565922 5.246102 12.829268 12.972111 10.564376 9.069617 11.894191 5.171366 4.148653 6.610865 4.241980 2.795568 7.774900 2.884581 14.423421 15.485321 4.736609 1.106634 9.801110 12.238792 6.162455 6.867302 4.751695 7.887529 2.348332 10.688594 15.427819 14.541493 13.762086 16.247724 15.568857 15.693293 4.912755 3.953436 5.711171 0.000000 13.895789 14.056668 11.540043 4.774032 2.131143 9.133727 10.193774 11.425341 5.155826 12.679932 12.819534 10.423550 8.944441 11.747604 5.085574 4.089179 6.506763 4.178682 2.762314 7.653620 2.856514 14.162678 15.299254 5.041436 1.106245 9.665342 12.092105 6.068654 6.773742 4.695342 7.758803 2.368368 10.569900 15.202960 14.152318 13.511019 16.059974 15.269612 15.600000 5.545383 4.298509 5.893945 1.811657 0.000000 14.930104 14.835263 12.705044 4.714697 2.048720 10.326661 11.157308 12.467785 6.135032 13.659256 13.661525 11.215951 9.994841 12.488988 5.726826 4.458101 7.576641 5.355412 3.327243 8.613550 3.954266 15.336996 16.154935 4.450718 1.099505 10.355113 12.712212 6.588160 7.992920 6.031268 8.548797 3.653761 11.770161 16.380993 15.348295 14.748015 16.847732 16.220507 16.471089 4.957596 3.455232 5.190049 1.805079 1.805042 0.000000 C19H20O6 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 0 324.1996999999998 AuxInfo=1/0/N:25,23,24,22,17,18,12,20,21,14,15,9,7,13,19,11,16,8,10,6,3,5,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:45OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s1s8;s2s10;s7;s6s7;s11s12;s9;s4s15;s9;s9;s5s16;s13s17;s18s19;s1;s2;s4;s5;s12;s14;s15;s17;s18;s20;s21;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5859477 0.0648697 0.0587983 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= 18145 NPrTT= 93250 LenC2= 13218 LenP2D= 40700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.28D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 270 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.47645446381 -1185.58636516044 -0.109910696624 -1185.67383256127 -0.087467400837 -1182.89434015390 2.779492407379 -1185.47803664580 -2.583696491905 -1185.79541166615 -0.317375020351 -1185.80555812245 -0.010146456295 -1185.81017441924 -0.004616296796 -1185.81068151946 -0.000507100217 -1185.81069709643 -0.000015576970 -1185.81076688439 -0.000069787955 -1185.81076435551 0.000002528878 -1185.81076775340 -0.000003397893 -1185.81076774419 0.000000009209 -1185.81076779912 -0.000000054924 -1185.81076780396 -0.000000004844 -1185.81076780418 -0.000000000218 -1185.81076780423 -0.000000000056 -1185.81076780427 -0.000000000037 -1185.81076780 19 1.180224810607e+03 -6.780739030027e+03 2.409841368777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564559. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 2.31D+03 4.28D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 3.92D+02 4.07D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.39D+00 8.13D-02. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 8.62D-04 1.73D-03. 100 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.12D-07 3.09D-05. 10 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 8.41D-12 2.96D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.08D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 652 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 592.332 -26.355 252.830 -0.596 3.801 111.243 1033.555 -75.526 584.795 11.643 26.436 174.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4343.600S 2018-02-19T17:03:51.000+01:00 -18.81547 -18.79576 -18.78621 -18.77724 -18.76235 -18.74974 -9.98445 -9.98438 -9.97451 -9.97328 -9.97140 -9.96849 -9.95798 -9.94248 -9.94170 -9.93088 -9.92653 -9.92291 -9.92121 -9.91991 -9.91612 -9.91551 -9.91371 -9.90916 -9.90249 -0.99245 -0.97364 -0.96454 -0.95790 -0.94491 -0.92156 -0.79304 -0.77617 -0.73481 -0.70574 -0.69714 -0.68692 -0.67824 -0.65791 -0.63976 -0.62711 -0.61877 -0.58733 -0.56714 -0.56004 -0.54376 -0.53032 -0.49821 -0.49312 -0.47594 -0.46966 -0.45766 -0.45014 -0.44577 -0.43475 -0.43239 -0.41894 -0.41259 -0.41011 -0.40740 -0.40459 -0.39419 -0.39030 -0.39005 -0.38435 -0.38079 -0.37250 -0.36683 -0.36348 -0.35794 -0.35334 -0.34491 -0.33558 -0.33130 -0.32412 -0.31271 -0.31046 -0.30536 -0.30051 -0.29177 -0.28409 -0.28205 -0.26488 -0.25187 -0.25022 -0.23284 -0.21529 -0.20839 -0.19890 -0.18871 -0.18357 -0.10902 -0.05400 -0.04518 -0.02568 -0.00365 0.01572 0.02763 0.03873 0.05114 0.05725 0.07541 0.07958 0.08696 0.09459 0.10103 0.10777 0.11676 0.12317 0.12406 0.13029 0.13546 0.14167 0.15178 0.15416 0.15675 0.16263 0.16608 0.17051 0.17252 0.17695 0.18198 0.18369 0.18882 0.19185 0.19605 0.20129 0.20496 0.20697 0.21157 0.21561 0.22359 0.22781 0.23350 0.24311 0.25318 0.25606 0.25783 0.26162 0.26474 0.26814 0.27347 0.27848 0.28470 0.28627 0.28755 0.29129 0.30041 0.30185 0.30756 0.31200 0.31226 0.31650 0.32383 0.33125 0.33496 0.34367 0.35148 0.35841 0.36173 0.36595 0.37399 0.37687 0.37859 0.38095 0.39199 0.39876 0.40018 0.40283 0.40974 0.41476 0.41760 0.41966 0.42633 0.42737 0.43653 0.44546 0.45136 0.45603 0.47598 0.49400 0.49590 0.50196 0.50835 0.51514 0.52508 0.53149 0.54518 0.54717 0.56620 0.57359 0.59284 0.59484 0.60258 0.61616 0.62545 0.64261 0.66248 0.68337 0.69522 0.71258 0.72663 0.74441 0.74685 0.75219 0.76225 0.76764 0.77783 0.78690 0.80150 0.80666 0.83625 0.83826 0.84962 0.85488 0.88197 0.89329 0.90125 0.90462 0.91926 0.93372 0.94276 0.95307 0.97019 0.98581 0.98980 1.00290 1.01052 1.02514 1.02989 1.03687 1.04519 1.05040 1.05555 1.05929 1.07564 1.08994 1.09512 1.10428 1.10962 1.12246 1.12917 1.13966 1.14558 1.15845 1.16699 1.18555 1.19184 1.20902 1.21003 1.23130 1.23537 1.27435 1.28040 1.30036 1.38725 1.41783 1.44951 1.52182 1.68099 1.73003 1.73632 1.76592 1.77689 1.82876 22.23840 22.37926 22.49405 22.49769 22.51278 22.51819 22.53182 22.53622 22.56068 22.57085 22.59602 22.61489 22.64877 22.70390 22.71663 22.72927 22.76009 22.78781 22.79633 41.53788 41.54009 41.55245 41.56002 41.56549 41.58208 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 O O O O C C C C 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 -0.306411 -0.265931 -0.429190 -0.288854 -0.272073 -0.379747 0.200332 0.088971 0.551763 0.068718 0.223753 -0.357742 0.192239 -0.395653 -0.504867 0.208364 -0.294300 -0.437447 0.219522 -0.315212 -0.350312 -0.524589 -0.494959 -0.520554 -0.535002 0.223012 0.254797 0.253329 0.278344 0.239714 0.217821 0.243069 0.386705 0.225655 0.201524 0.286030 0.225912 0.217748 0.255405 0.213537 0.256889 0.233360 0.225935 0.232179 0.248219 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O C C C C C C C C C C C C C C C C C C C -0.306411 -0.265931 -0.042485 -0.288854 -0.272073 -0.379747 0.200332 0.088971 0.551763 0.068718 0.223753 -0.134730 0.192239 -0.140856 -0.251538 0.208364 -0.015956 -0.197733 0.219522 -0.097391 -0.107243 0.188620 0.204106 0.183231 0.171330 0.00000 1.99610835e+00 1.76689443e-01 2.85735413e-01 5.92332039e+02 -2.63546530e+01 2.52830157e+02 -5.95718636e-01 3.80096735e+00 1.11243398e+02 -2.3942 -0.0011 0.0005 0.0008 4.5216 5.6033 17.3225 22.2986 31.2695 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 17.3078 22.2763 31.1886 35.4460 54.9807 72.9344 89.0067 103.6308 112.0915 122.0926 124.9456 135.5377 152.1858 158.8165 163.9977 180.7580 202.7361 208.0029 228.9507 234.0165 239.5445 255.4644 290.0857 293.9300 308.0361 324.2062 340.5685 374.0570 393.3045 398.4016 425.1625 450.6040 472.9092 481.2676 504.0818 517.5395 551.4127 570.4661 594.1354 606.1815 606.6503 630.4977 666.1467 690.4533 710.8198 727.2016 737.7744 763.4200 792.2212 795.5796 808.0899 871.7357 877.0280 895.4916 911.2956 919.9435 931.6498 936.2325 966.1979 979.7578 1000.6286 1006.4908 1037.2727 1055.5036 1108.0054 1108.5549 1110.4791 1111.2461 1111.5864 1118.6233 1145.6013 1153.9573 1156.6390 1158.5347 1177.8216 1179.7398 1208.7914 1213.1047 1240.2488 1254.5587 1264.7645 1276.9301 1297.8334 1318.9380 1357.6775 1380.7108 1398.1299 1415.1924 1415.7437 1423.3394 1433.5970 1438.3277 1443.7826 1451.9397 1453.0866 1458.4524 1464.7978 1467.5485 1470.6345 1472.0612 1480.8147 1487.9842 1495.6742 1539.8851 1563.4854 1576.2234 1608.7667 1627.2783 1630.6012 2285.0841 2966.7093 2969.6115 2977.1432 2993.8979 3062.6311 3082.9244 3086.2546 3101.9781 3104.3793 3128.5897 3130.0272 3130.8312 3133.3844 3136.3592 3151.8285 3160.5255 3163.9437 3165.7466 3181.1737 4.5832 4.5077 3.2709 5.3812 4.6082 2.4450 1.9373 4.3289 4.0460 4.8807 5.1281 2.1139 2.1839 2.4155 2.1576 1.8542 2.6647 1.2808 2.7994 4.7888 2.2919 1.8371 4.3189 5.1805 5.6046 4.2791 4.6414 4.9276 6.2523 4.4228 5.4039 4.3476 3.7659 6.3137 5.8813 6.2303 4.7860 4.8678 4.9119 6.2968 5.2447 4.1084 6.2311 4.1739 5.7243 5.7629 3.2894 4.8153 5.9115 1.6574 1.5827 1.8578 6.3693 1.6749 5.2324 7.6439 1.3370 1.3557 6.6768 8.8309 3.1578 1.2369 3.8685 1.0670 1.4475 1.9421 1.2568 1.2378 1.3003 2.4489 1.4857 1.3358 1.4137 1.4191 1.7874 1.6859 3.1762 1.6153 2.0589 4.2931 1.8056 1.9114 3.1675 1.5456 3.5464 4.6320 3.7470 2.1465 1.9199 1.7824 1.2260 1.3967 1.6723 1.0885 1.0830 1.0773 1.0559 1.0536 2.4003 1.1021 1.0552 1.0549 2.6137 5.8994 6.8757 3.0651 6.0817 4.6737 3.6893 1.0825 1.0366 1.0323 1.0346 1.0313 1.1045 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