Gaussian 09 GINC-KIMIK2100 CBGUSER 000117222 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:14,13,18,19,12,9,8,11,10,17,16,15,7,6,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,16.1,17.1/rA:45OOO1O1NNCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s1s3s5;s2s4s6;s5;s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s5;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11388.inp" -scrdir="/scratch/" chk=000117222.chk nprocshared=8 mem=21GB #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 000117222 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 10 15 11 16 15 16 15 17 37 16 44 45 8 9 10 11 12 20 21 13 22 23 24 25 26 27 14 28 29 30 31 32 33 34 35 18 19 36 38 39 40 41 42 43 1.4224 1.3707 1.4218 1.3687 1.2266 1.2265 1.379 1.4447 1.0158 1.373 1.0145 1.0144 1.5607 1.5638 1.5547 1.5509 1.5342 1.0987 1.0971 1.5252 1.0983 1.0962 1.0981 1.0961 1.0977 1.0964 1.5226 1.0938 1.0944 1.0954 1.093 1.093 1.0947 1.0947 1.0946 1.5232 1.5237 1.0968 1.0951 1.0955 1.0958 1.0949 1.0955 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 11 15 15 17 16 16 44 8 8 8 9 9 10 7 7 7 12 12 20 7 7 7 13 13 22 1 1 1 7 7 24 2 2 2 7 7 26 8 8 8 14 14 28 9 9 9 30 30 31 12 12 12 33 33 34 1 1 3 2 2 4 5 5 5 18 18 19 17 17 17 38 38 39 17 17 17 41 41 42 1 2 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 37 37 44 45 45 9 10 11 10 11 11 12 20 21 20 21 21 13 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 5 5 4 6 6 18 19 36 19 36 36 38 39 40 39 40 40 41 42 43 42 43 43 116.2207 116.0971 123.7183 117.714 118.5019 121.3702 121.4016 117.2282 109.3434 109.4966 109.6188 107.9413 110.8016 109.6104 116.1282 108.6073 109.487 107.9554 109.132 104.9362 115.9663 108.7363 110.3981 107.5148 108.6643 104.9593 111.9412 108.3266 109.461 109.3084 110.8483 106.789 111.7134 108.6428 109.3285 109.5695 110.3691 107.0915 111.152 111.0003 110.6759 107.9881 108.1858 107.706 109.5041 111.9334 111.9233 107.2244 107.1781 108.8584 111.0058 110.9935 110.2487 108.349 108.0544 108.0835 124.2155 110.0471 125.7375 124.9299 110.7781 124.292 110.3335 110.5411 107.967 111.2439 108.2322 108.415 110.9546 110.9755 111.2395 107.9164 108.1619 107.4423 110.9649 110.7242 111.3142 108.0384 108.1689 107.4878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 10 10 16 16 16 11 11 17 17 37 37 15 15 15 37 37 37 44 44 45 45 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 28 28 28 29 29 29 5 5 5 19 19 19 36 36 36 5 5 5 18 18 18 36 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 10 10 10 15 15 11 11 11 16 16 15 15 15 15 17 17 17 17 17 17 16 16 16 16 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 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 24 25 3 5 7 26 27 4 6 1 3 1 3 18 19 36 18 19 36 2 4 2 4 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -180.0 59.4061 -56.6825 0.0035 -179.9926 179.9975 59.0105 -57.543 -0.0022 179.9942 -179.9972 0.0069 3.0033 -176.9926 -88.3082 148.2212 29.787 88.6692 -34.8014 -153.2356 0.0007 179.9971 179.9986 -0.005 -59.9935 178.1734 64.1178 58.0808 -63.7522 -177.8078 178.3579 56.5249 -57.5307 -59.9998 178.7577 64.1159 -179.0425 59.715 -54.9267 60.9323 -60.3102 -174.9519 61.2709 -178.7074 -61.2601 -179.7838 -59.7622 57.6851 -59.0113 61.0104 178.4577 -179.7305 -59.2839 58.4074 59.5005 179.9471 -62.3616 -59.5228 60.9239 178.6152 177.2485 57.0357 -62.5066 -60.5739 179.2134 59.671 52.9541 -67.2586 173.199 -178.3305 -59.5614 62.9645 -56.4372 62.3319 -175.1422 56.6609 175.43 -62.0441 -60.6073 59.959 179.6901 61.3736 -178.0601 -58.3291 177.6843 -61.7494 57.9816 178.7876 58.8136 -60.7519 -58.1507 -178.1247 62.3098 60.8554 -59.1186 -178.6841 -178.0166 -58.0486 61.4567 59.0408 179.0088 -61.4859 -59.8559 60.1122 179.6174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 270 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= 13861 NPrTT= 69112 LenC2= 12068 LenP2D= 37293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.23D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00120 0.00232 0.00292 0.00356 0.00387 0.00442 0.00452 0.00456 0.00536 0.01161 0.01364 0.01428 0.01925 0.02019 0.02042 0.02050 0.02101 0.03194 0.03371 0.03633 0.04047 0.04277 0.04530 0.04629 0.04728 0.04800 0.04863 0.05020 0.05256 0.05287 0.05343 0.05402 0.05536 0.05540 0.05577 0.05601 0.05636 0.05639 0.05697 0.05707 0.06135 0.06212 0.06895 0.08242 0.08860 0.08965 0.11383 0.11633 0.12080 0.12514 0.12611 0.13691 0.13724 0.13897 0.14658 0.15738 0.15811 0.15945 0.15992 0.15995 0.16000 0.16000 0.16003 0.16004 0.16008 0.16012 0.16022 0.16062 0.16117 0.16197 0.17066 0.17952 0.20589 0.21719 0.21820 0.22054 0.22246 0.22711 0.23604 0.24913 0.24969 0.25012 0.25076 0.26049 0.26700 0.27201 0.27535 0.28981 0.29901 0.30007 0.30109 0.30392 0.32422 0.33588 0.33870 0.33942 0.33967 0.34022 0.34049 0.34052 0.34148 0.34155 0.34159 0.34174 0.34184 0.34189 0.34228 0.34241 0.34267 0.34273 0.34289 0.34353 0.34417 0.34459 0.34606 0.35298 0.38745 0.41352 0.42115 0.45074 0.45316 0.45374 0.49184 0.49958 0.51044 0.55417 0.83858 0.92753 RFO step: Lambda=-8.65957741D-08. 1 2 3 0.00159315 0.00000146 0.00000000 0.00000114 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.80573 2.66877 2.80963 2.65779 2.38063 2.37392 2.59744 2.79688 1.92974 2.60702 1.92153 1.91931 2.95425 2.95259 2.92226 2.92006 2.92178 2.09300 2.09647 2.91749 2.09143 2.09373 2.08606 2.08809 2.08580 2.08778 2.91917 2.09329 2.09274 2.08876 2.08791 2.08840 2.09113 2.09038 2.08890 2.92412 2.91315 2.08948 2.08924 2.08536 2.09000 2.08610 2.08698 2.09297 2.01039 2.00965 2.13010 2.05942 2.09001 2.10546 2.06887 2.10867 1.96538 1.93820 1.85490 1.85810 1.94071 1.90713 2.02693 1.88668 1.89946 1.89252 1.89401 1.85709 2.01904 1.88605 1.89340 1.89869 1.90213 1.85799 1.89071 1.89815 1.89872 1.93480 1.94706 1.89356 1.89186 1.89684 1.89581 1.93538 1.94775 1.89520 1.94851 1.92341 1.92000 1.90573 1.90294 1.86104 1.92077 1.95163 1.95564 1.87150 1.87554 1.88515 1.93791 1.93538 1.94506 1.87828 1.88214 1.88242 2.16775 1.91010 2.20527 2.17541 1.90873 2.19904 1.94194 1.90600 1.85323 1.95823 1.88898 1.91231 1.92812 1.92371 1.93501 1.88933 1.88979 1.89676 1.92286 1.94061 1.93782 1.89097 1.87582 1.89387 3.08191 0.97758 -1.08178 0.01795 -3.13415 3.04964 0.94470 -1.11424 0.02714 -3.11790 3.10889 -0.04348 0.05942 -3.09296 -1.45645 2.65564 0.59513 1.59145 -0.57964 -2.64015 0.02142 -3.12368 -3.14070 -0.00261 -0.97164 -3.10211 1.17092 1.11029 -1.02017 -3.03033 -3.10055 1.05217 -0.95798 -0.99419 -3.12679 1.14865 -3.12213 1.02846 -0.97929 1.08541 -1.04719 -3.05494 0.96860 3.04998 -1.12083 3.11368 -1.08812 1.02425 -1.07202 1.00936 3.12173 3.13121 -1.07113 1.04420 0.98669 3.06754 -1.10031 -1.05932 1.02152 3.13686 -3.11038 1.05184 -0.99530 -0.98300 -3.10396 1.13208 1.02739 -1.09357 -3.14071 3.13887 -1.06625 1.05317 -1.01845 1.05961 -3.10415 1.00066 3.07871 -1.08505 -1.03641 1.05088 -3.13503 1.09475 -3.10114 -1.00387 3.12181 -1.07408 1.02319 3.07958 0.99236 -1.10854 -1.06229 3.13368 1.03278 1.04979 -1.03742 -3.13832 -3.10357 -1.00684 1.10359 1.01810 3.11483 -1.05792 -1.08049 1.01624 3.12667 0.00003 -0.00001 0.00003 -0.00001 -0.00009 -0.00005 0.00006 -0.00003 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 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 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0.00000 -0.00008 0.00069 0.00072 0.00072 0.00066 0.00071 -0.00076 -0.00080 -0.00078 -0.00063 0.00078 0.00048 0.00052 -0.00005 0.00000 -0.00031 -0.00031 -0.00029 0.00023 0.00023 0.00025 -0.00066 0.00077 -0.00073 0.00071 -0.00097 -0.00091 -0.00087 -0.00103 -0.00098 -0.00094 -0.00095 -0.00090 -0.00086 0.00077 0.00068 0.00075 0.00084 0.00075 0.00082 0.00076 0.00068 0.00074 0.00076 0.00066 0.00080 0.00065 0.00054 0.00069 0.00069 0.00059 0.00073 -0.00049 -0.00049 -0.00037 -0.00042 -0.00041 -0.00029 -0.00046 -0.00046 -0.00034 -0.00107 -0.00105 -0.00111 -0.00106 -0.00105 -0.00111 -0.00112 -0.00110 -0.00116 0.00072 0.00067 0.00074 0.00082 0.00077 0.00085 0.00071 0.00066 0.00074 -0.00136 -0.00129 -0.00136 -0.00134 -0.00127 -0.00133 -0.00130 -0.00123 -0.00129 0.00003 0.00001 0.00006 0.00003 0.00002 0.00007 -0.00005 -0.00006 -0.00001 -0.00016 -0.00017 -0.00021 -0.00017 -0.00017 -0.00022 -0.00010 -0.00011 -0.00015 2.80585 2.66878 2.80971 2.65777 2.38050 2.37380 2.59750 2.79682 1.92974 2.60710 1.92154 1.91932 2.95426 2.95265 2.92219 2.92000 2.92178 2.09303 2.09648 2.91749 2.09147 2.09372 2.08608 2.08808 2.08580 2.08778 2.91918 2.09328 2.09273 2.08878 2.08791 2.08840 2.09112 2.09040 2.08892 2.92408 2.91315 2.08951 2.08926 2.08538 2.09003 2.08610 2.08701 2.09299 2.01035 2.00969 2.13020 2.05945 2.08991 2.10551 2.06904 2.10845 1.96529 1.93818 1.85494 1.85810 1.94072 1.90719 2.02694 1.88672 1.89944 1.89245 1.89409 1.85705 2.01910 1.88609 1.89340 1.89871 1.90208 1.85792 1.89062 1.89809 1.89868 1.93484 1.94715 1.89361 1.89182 1.89684 1.89570 1.93543 1.94781 1.89524 1.94853 1.92344 1.91995 1.90569 1.90292 1.86110 1.92073 1.95170 1.95566 1.87145 1.87552 1.88516 1.93800 1.93542 1.94503 1.87827 1.88210 1.88237 2.16782 1.91002 2.20530 2.17548 1.90864 2.19907 1.94195 1.90601 1.85330 1.95822 1.88896 1.91226 1.92821 1.92373 1.93504 1.88929 1.88976 1.89669 1.92290 1.94064 1.93787 1.89093 1.87582 1.89379 3.08260 0.97830 -1.08105 0.01861 -3.13344 3.04888 0.94390 -1.11503 0.02651 -3.11712 3.10937 -0.04296 0.05937 -3.09296 -1.45676 2.65533 0.59484 1.59168 -0.57941 -2.63990 0.02076 -3.12290 -3.14143 -0.00191 -0.97261 -3.10302 1.17005 1.10926 -1.02115 -3.03126 -3.10150 1.05127 -0.95884 -0.99342 -3.12611 1.14940 -3.12129 1.02921 -0.97847 1.08617 -1.04652 -3.05420 0.96936 3.05064 -1.12003 3.11433 -1.08758 1.02494 -1.07133 1.00995 3.12246 3.13072 -1.07162 1.04383 0.98628 3.06712 -1.10061 -1.05978 1.02106 3.13652 -3.11145 1.05079 -0.99641 -0.98407 -3.10501 1.13097 1.02627 -1.09467 3.14131 3.13959 -1.06559 1.05391 -1.01763 1.06037 -3.10331 1.00137 3.07937 -1.08431 -1.03778 1.04959 -3.13639 1.09341 -3.10241 -1.00520 3.12051 -1.07531 1.02190 3.07960 0.99237 -1.10847 -1.06226 3.13370 1.03285 1.04974 -1.03749 -3.13833 -3.10373 -1.00701 1.10338 1.01794 3.11466 -1.05813 -1.08059 1.01613 3.12652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.005872 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.960038e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 10 15 11 16 15 16 15 17 37 16 44 45 8 9 10 11 12 20 21 13 22 23 24 25 26 27 14 28 29 30 31 32 33 34 35 18 19 36 38 39 40 41 42 43 1.4847 1.4123 1.4868 1.4064 1.2598 1.2562 1.3745 1.48 1.0212 1.3796 1.0168 1.0157 1.5633 1.5624 1.5464 1.5452 1.5461 1.1076 1.1094 1.5439 1.1067 1.108 1.1039 1.105 1.1038 1.1048 1.5448 1.1077 1.1074 1.1053 1.1049 1.1051 1.1066 1.1062 1.1054 1.5474 1.5416 1.1057 1.1056 1.1035 1.106 1.1039 1.1044 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 11 15 15 17 16 16 44 8 8 8 9 9 10 7 7 7 12 12 20 7 7 7 13 13 22 1 1 1 7 7 24 2 2 2 7 7 26 8 8 8 14 14 28 9 9 9 30 30 31 12 12 12 33 33 34 1 1 3 2 2 4 5 5 5 18 18 19 17 17 17 38 38 39 17 17 17 41 41 42 1 2 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 37 37 44 45 45 9 10 11 10 11 11 12 20 21 20 21 21 13 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 5 5 4 6 6 18 19 36 19 36 36 38 39 40 39 40 40 41 42 43 42 43 43 115.1867 115.1445 122.0458 117.996 119.7485 120.6337 118.5375 120.8182 112.6078 111.0505 106.2781 106.4611 111.1947 109.2705 116.1347 108.0989 108.8308 108.4335 108.5189 106.4035 115.6822 108.0629 108.484 108.7871 108.9841 106.4552 108.3295 108.7558 108.7884 110.856 111.5584 108.4933 108.3957 108.6808 108.6218 110.8893 111.5979 108.5872 111.6413 110.2034 110.0081 109.1904 109.0306 106.6299 110.0521 111.8202 112.0497 107.2293 107.4605 108.0112 111.0343 110.8894 111.4435 107.6173 107.8385 107.8548 124.2032 109.4409 126.3528 124.6417 109.3621 125.9959 111.2653 109.2059 106.182 112.1984 108.2303 109.5672 110.4732 110.2205 110.8682 108.2509 108.2768 108.6761 110.172 111.1886 111.0289 108.3445 107.4767 108.5107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 10 10 16 16 16 11 11 17 17 37 37 15 15 15 37 37 37 44 44 45 45 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 28 28 28 29 29 29 5 5 5 19 19 19 36 36 36 5 5 5 18 18 18 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 10 10 10 15 15 11 11 11 16 16 15 15 15 15 17 17 17 17 17 17 16 16 16 16 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 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 24 25 3 5 7 26 27 4 6 1 3 1 3 18 19 36 18 19 36 2 4 2 4 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 176.5804 56.0112 -61.9813 1.0282 -179.5734 174.7318 54.1274 -63.8415 1.5552 -178.6424 178.1264 -2.4914 3.4045 -177.2133 -83.4486 152.1569 34.0986 91.1833 -33.2112 -151.2695 1.2275 -178.9735 -179.9488 -0.1498 -55.6709 -177.7376 67.0889 63.6152 -58.4515 -173.625 -177.6482 60.285 -54.8884 -56.9631 -179.1521 65.8126 -178.8848 58.9262 -56.1091 62.1894 -59.9996 -175.0349 55.4967 174.751 -64.219 178.4009 -62.3448 58.6852 -61.4223 57.832 178.862 179.4052 -61.3714 59.8284 56.5334 175.7569 -63.0433 -60.6945 58.5289 179.7287 -178.2118 60.2662 -57.0266 -56.3219 -177.844 64.8633 58.8651 -62.6569 180.0503 179.8443 -61.0919 60.3422 -58.3529 60.711 -177.855 57.3334 176.3972 -62.1687 -59.3821 60.2113 -179.6241 62.7245 -177.6821 -57.5175 178.8665 -61.5401 58.6245 176.4467 56.8583 -63.5145 -60.865 179.5465 59.1737 60.1486 -59.4399 -179.8127 -177.8214 -57.6877 63.2312 58.3331 178.4668 -60.6143 -61.9074 58.2263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 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0.85514 0.93331 0.88616 0.06090 0.18377 0.16597 1.17432 0.81408 0.74138 0.64528 0.78109 0.98443 0.85295 0.03457 0.23923 0.10420 1.17432 0.81409 0.74168 0.64358 0.98930 0.76612 0.86501 0.24312 0.03032 0.10610 1.17423 0.81424 0.72446 0.60405 0.92811 0.86080 0.89283 0.21747 0.05955 0.14026 1.17419 0.81432 0.72361 0.69195 0.88011 0.92822 0.92114 0.15008 0.24535 0.21648 1.17422 0.81432 0.72555 0.67985 0.92430 0.89815 0.90015 0.22759 0.17521 0.18173 1.17441 0.81432 0.79839 0.10732 0.83225 0.80195 0.87755 0.09247 0.14822 0.08297 1.17445 0.81436 0.80111 0.10709 0.79478 0.82995 0.87438 0.14476 0.10972 0.07626 1.17430 0.81422 0.73603 0.50769 0.76799 0.90982 0.93780 0.02102 0.06883 0.11516 1.17423 0.81429 0.72903 0.66459 0.92666 0.86986 0.92855 0.21868 0.12164 0.22339 1.17421 0.81430 0.72632 0.68543 0.91440 0.92381 0.89060 0.20664 0.21282 0.16308 0.51602 0.27007 0.51863 0.28007 0.51677 0.26164 0.51954 0.27050 0.51632 0.24036 0.51894 0.24695 0.51549 0.23634 0.51828 0.24960 0.52172 0.26229 0.52116 0.25416 0.51447 0.26536 0.51711 0.25097 0.51730 0.25694 0.51555 0.27408 0.51531 0.27148 0.51579 0.26441 0.51732 0.23643 0.49486 0.19253 0.51442 0.27536 0.51328 0.23996 0.51373 0.28381 0.51299 0.26149 0.51354 0.25109 0.51440 0.27997 0.49109 0.18120 0.48937 0.17187 0.4203 -0.0630 -0.2322 0.4843 -107.2146 -106.2001 -124.6798 -1.9204 16.1410 11.1467 5.4836 6.4981 -11.9816 -1.9204 16.1410 11.1467 61.9170 -100.4142 -4.9719 -26.1018 -9.8768 1.9565 -4.4602 -2.1171 -48.9419 -24.6910 -5516.0600 -2757.1477 -781.3818 59.7486 24.4907 282.2477 89.1787 41.3987 13.2689 -1478.3639 -1147.5063 -691.8175 46.2133 81.9892 -8.7901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:14,13,18,19,12,9,8,11,10,17,16,15,7,6,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,16.1,17.1/rA:45OOO1O1NNCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s1s3s5;s2s4s6;s5;s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s5;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.509195 0.000000 2.362561 4.901373 0.000000 4.875906 2.358994 6.470472 0.000000 2.275058 5.332902 2.351402 6.155883 0.000000 5.302707 2.273298 6.151290 2.349143 6.606652 0.000000 2.457607 2.459338 4.288182 4.286375 4.724024 4.722176 0.000000 2.900910 3.806815 4.984787 5.142368 4.928436 6.063909 1.563323 0.000000 3.806029 2.915254 5.145817 5.003447 6.066263 4.955342 1.562443 2.600612 0.000000 1.484730 2.912004 2.768833 4.867970 3.636747 4.893862 1.546391 2.563591 2.490352 0.000000 2.917915 1.486794 4.889735 2.770134 4.921021 3.638118 1.545232 2.487160 2.564121 2.521170 0.000000 3.622436 5.088274 5.252060 6.649431 5.451571 7.357548 2.638925 1.546140 3.137368 3.173019 3.925583 0.000000 5.078446 3.615265 6.647793 5.259460 7.350691 5.472573 2.629748 3.138837 1.543871 3.922826 3.150588 3.685001 0.000000 4.666547 6.355729 6.360672 7.601024 6.139903 8.618467 3.990612 2.557049 4.577826 4.558311 5.035118 1.544760 4.831781 0.000000 1.412255 4.483955 1.259776 5.780415 1.374504 5.910068 3.761495 4.242640 4.934387 2.446133 4.197566 4.709298 6.325178 5.681023 0.000000 4.459507 1.406444 5.785204 1.256226 5.919313 1.379578 3.755546 4.926660 4.259403 4.173696 2.442470 6.325305 4.713129 7.476270 5.300218 0.000000 3.688239 6.587913 2.916851 7.315255 1.480046 7.589324 6.142968 6.381641 7.412219 4.934094 6.330449 6.788747 8.755727 7.415027 2.497723 7.066700 0.000000 4.429080 6.646218 3.495759 7.125665 2.499231 7.177334 6.764098 7.260172 7.978845 5.563366 6.685045 7.874117 9.322212 8.635829 3.275586 6.871074 1.547377 0.000000 4.678013 7.719449 4.313858 8.208359 2.463356 8.799372 7.093593 7.034731 8.465594 6.048943 7.255817 7.367723 9.713388 7.697048 3.722275 8.145341 1.541575 2.563846 0.000000 2.496549 4.066465 4.745440 5.059280 4.200600 6.218807 2.178643 1.107567 3.537461 2.768906 2.690437 2.168000 4.160266 2.752082 3.789712 5.014005 5.652877 6.574479 6.157354 0.000000 3.872871 4.041443 6.035852 5.069718 5.863765 6.224987 2.189605 1.109405 2.892146 3.511727 2.656108 2.170471 2.852490 2.774595 5.256515 5.014942 7.334219 8.153463 7.920425 1.775240 0.000000 4.063154 2.526037 5.060331 4.782630 6.227401 4.245575 2.176790 3.536881 1.106735 2.681229 2.781978 4.155111 2.170013 5.635064 5.022175 3.826092 7.486363 7.862435 8.678100 4.340044 3.865545 0.000000 4.037033 3.890137 5.069738 6.050287 6.214750 5.894936 2.183221 2.875399 1.107954 2.664023 3.508396 2.833029 2.173476 4.310120 5.016210 5.273455 7.493472 8.193005 8.535177 3.845589 3.336927 1.774010 0.000000 2.115890 2.537012 2.679963 4.637382 3.942901 4.177806 2.196679 3.527735 2.747555 1.103894 2.754815 4.204340 4.212589 5.634588 2.681273 3.733264 5.086048 5.432776 6.376882 3.758950 4.355025 2.468574 3.032030 0.000000 2.117111 3.910585 2.749433 5.955013 3.975153 5.862477 2.206358 2.863640 2.727161 1.104970 3.499220 2.891373 4.189211 4.299591 2.726362 5.223521 5.147592 5.952325 6.229141 3.189781 3.886907 3.024416 2.426568 1.792581 0.000000 2.551042 2.116619 4.671005 2.660122 4.217478 3.931401 2.195973 2.735423 3.528470 2.760584 1.103756 4.212621 4.179611 5.133730 3.767487 2.664123 5.617453 5.960031 6.426144 2.467905 3.003693 3.773136 4.351290 3.080414 3.790291 0.000000 3.919694 2.116648 5.975482 2.772933 5.893557 3.988262 2.205705 2.733175 2.855667 3.499681 1.104806 4.190197 2.856157 5.127019 5.248412 2.735263 7.323118 7.690130 8.150051 3.053795 2.427747 3.196096 3.872998 3.782506 4.373192 1.793393 0.000000 4.375860 5.278561 5.821104 7.008893 6.344275 7.514589 2.907498 2.191019 2.810766 3.582305 4.269203 1.107721 3.141370 2.176757 5.451870 6.576048 7.668208 8.693961 8.349102 3.092130 2.527044 3.854700 2.294589 4.468059 3.192984 4.796025 4.418731 0.000000 3.204803 5.278029 4.443798 6.990304 4.838667 7.488612 2.879959 2.188298 3.447239 2.829362 4.277683 1.107431 4.348897 2.174470 4.037569 6.558601 6.069646 7.220508 6.697033 2.536696 3.092797 4.302813 2.957844 3.859209 2.257545 4.471383 4.783496 1.776400 0.000000 5.959452 4.348848 7.290872 6.063732 8.230849 5.966324 3.569994 4.143371 2.185290 4.675483 4.139746 4.446822 1.105323 5.588100 7.119413 5.410445 9.593466 10.133333 10.615891 5.199319 3.893423 2.495885 2.492955 4.831398 4.798825 5.204603 3.868926 3.697233 5.037267 0.000000 5.321720 3.215625 7.026150 4.487036 7.543723 4.857392 2.926463 3.525602 2.207341 4.311397 2.863489 4.411093 1.104876 5.468664 6.608215 4.060251 8.962709 9.398289 9.913402 4.392974 3.061170 2.537517 3.107068 4.486678 4.813569 3.895613 2.288336 4.047624 5.117156 1.779311 0.000000 5.296866 4.372973 7.035327 5.817748 7.528367 6.358158 2.924452 2.840493 2.210406 4.300167 3.567100 3.176445 1.105133 4.064379 6.601753 5.448889 8.965314 9.675961 9.781729 3.885787 2.327718 3.106771 2.554090 4.824881 4.462337 4.449238 3.154630 2.586491 4.039275 1.782160 1.788062 0.000000 5.341186 6.523077 7.226938 7.572488 6.921022 8.755176 4.301605 2.816215 4.779116 5.172845 5.145034 2.199520 4.682795 1.106576 6.485495 7.557085 8.254375 9.406298 8.514956 3.102377 2.576093 5.874908 4.659480 6.207722 5.059595 5.301737 4.996648 2.547307 3.103050 5.436397 5.211926 3.758148 0.000000 4.430681 6.527314 6.163088 7.564948 5.569205 8.737797 4.285510 2.820420 5.179804 4.679755 5.159089 2.197386 5.570143 1.106181 5.345869 7.548658 6.789039 8.059560 6.897447 2.557625 3.145032 6.178053 5.016257 5.781642 4.520229 5.017950 5.332311 3.102954 2.534603 6.426380 6.087572 4.879798 1.785804 0.000000 5.417115 7.259839 6.828225 8.640071 6.768809 9.531210 4.829678 3.525201 5.225415 5.240146 6.009782 2.203794 5.490183 1.105397 6.283077 8.444401 7.941604 9.245176 8.182133 3.775312 3.789181 6.268512 4.748789 6.297935 4.772994 6.154637 6.136784 2.519299 2.523686 6.099700 6.249856 4.701150 1.787690 1.787556 0.000000 3.947224 6.955124 2.578063 7.973830 2.079730 8.020707 6.339208 6.620629 7.463234 4.983693 6.749183 6.818359 8.885447 7.502110 2.602668 7.579420 1.105708 2.165055 2.177334 6.014624 7.648966 7.513833 7.394898 5.105943 4.978133 6.176074 7.783281 7.621659 5.966442 9.641275 9.208535 9.110124 8.428927 6.959099 7.901371 0.000000 2.364256 5.258360 3.230023 5.784853 1.021175 6.595902 4.634500 4.635669 6.104463 3.845425 4.653344 5.306331 7.243025 5.835001 2.061503 5.747025 2.175595 3.067632 2.639128 3.752054 5.456701 6.369644 6.359691 4.287442 4.321420 3.799488 5.515809 6.277226 4.864583 8.203350 7.349652 7.332922 6.513239 5.164680 6.561471 2.971764 0.000000 5.463375 7.699738 4.266375 8.165032 3.454272 8.119338 7.818130 8.301531 8.994634 6.560873 7.780764 8.833150 10.369682 9.559067 4.228514 7.899890 2.193948 1.105578 2.829006 7.612566 9.217468 8.852139 9.154213 6.400846 6.862691 7.065527 8.792406 9.650385 8.118047 11.154703 10.471352 10.728022 10.370129 8.956060 10.107084 2.508219 4.040777 0.000000 4.194760 6.042863 2.996040 6.698693 2.737170 6.433702 6.366473 7.081635 7.444182 5.102631 6.288942 7.730506 8.825928 8.665226 3.041612 6.283114 2.189185 1.103525 3.517339 6.535940 7.984444 7.198107 7.671548 4.778235 5.515679 5.697113 7.334599 8.447061 7.075611 9.566043 8.898327 9.287670 9.427160 8.215995 9.284135 2.498723 3.437952 1.790041 0.000000 4.628027 6.544066 4.210227 6.655333 2.800035 6.942140 6.866152 7.320833 8.168952 5.850324 6.556159 8.104603 9.408142 8.803966 3.728891 6.576250 2.199276 1.105980 2.821869 6.557029 8.111743 8.069997 8.512644 5.741970 6.399939 5.718919 7.483765 8.965944 7.577637 10.278564 9.365591 9.747591 9.478652 8.176055 9.508365 3.094039 3.015580 1.792323 1.795159 0.000000 5.673639 8.659652 4.984224 9.132652 3.424260 9.605590 8.114654 8.104194 9.445439 6.992835 8.283793 8.384209 10.735664 8.709348 4.595398 9.045146 2.183749 2.802140 1.103915 7.247601 9.008701 9.606099 9.479429 7.242386 7.121314 7.464547 9.201811 9.345300 7.658335 11.611674 10.947826 10.831150 9.556593 7.908486 9.134571 2.529484 3.708173 2.616324 3.813906 3.151573 0.000000 4.667554 7.954626 4.474176 8.585217 2.714509 9.274186 6.986456 6.723108 8.342668 6.001671 7.323729 6.865488 9.552680 7.037629 3.846005 8.519633 2.197001 3.527021 1.104384 5.845652 7.615593 8.678321 8.313966 6.494128 6.043114 6.540947 8.174675 7.867984 6.171708 10.452944 9.840329 9.511799 7.893523 6.197706 7.428696 2.521300 2.808759 3.833172 4.363570 3.843003 1.790447 0.000000 4.859025 7.647468 4.922348 7.822113 2.757827 8.642470 7.183492 7.072104 8.642076 6.312339 7.137429 7.580302 9.789362 7.837708 4.127412 7.921404 2.197379 2.834875 1.107553 6.107325 7.851375 8.873817 8.835622 6.654256 6.651270 6.200919 7.952066 8.603731 7.048378 10.750877 9.879688 9.837019 8.547941 6.978106 8.427959 3.105000 2.551259 3.206996 3.838666 2.642521 1.783162 1.795273 0.000000 5.289126 2.406920 5.839005 3.244267 6.654988 1.016830 4.680447 6.149547 4.700357 4.682866 3.889766 7.299936 5.353655 8.664310 5.799122 2.089680 7.593195 7.201191 8.908412 6.409453 6.412873 3.829246 5.531567 3.818114 5.537347 4.326556 4.361527 7.367989 7.340457 5.717574 4.890584 6.324546 8.876541 8.856451 9.501510 7.889735 6.788299 8.105635 6.354678 7.117099 9.681737 9.363287 8.876239 0.000000 6.140278 3.218479 6.942880 2.606068 7.254488 1.015658 5.674469 6.954621 5.941408 5.851500 4.486574 8.297541 6.365517 9.510623 6.679810 2.067264 8.149895 7.587329 9.318070 7.043337 7.059308 5.240369 6.899295 5.138247 6.839626 4.660594 4.736566 8.480577 8.447662 6.841735 5.663091 7.233786 9.609252 9.586020 10.452188 8.646614 7.203952 8.481542 6.862605 7.250288 10.081379 9.869902 9.084111 1.767397 0.000000 0.3545790 0.2149707 0.1534995 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= 233 233 234 234 234 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 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= 13861 NPrTT= 69112 LenC2= 12059 LenP2D= 37212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.20D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 233 234 234 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -919.673682836744 -919.633747717071 0.039935119672 -920.062585124956 -0.428837407885 -919.999064364212 0.063520760744 -920.170022462566 -0.170958098353 -920.242146209699 -0.072123747133 -920.242950171634 -0.000803961935 -920.243062166010 -0.000111994376 -920.243070943678 -0.000008777668 -920.243141909728 -0.000070966050 -920.243141492500 0.000000417229 -920.243142432134 -0.000000939634 -920.243142585940 -0.000000153806 -920.243142626934 -0.000000040995 -920.243142628536 -0.000000001602 -920.243142628618 -0.000000000083 -920.243142628634 -0.000000000015 -920.243142629 17 9.168243519793e+02 -5.273670476452e+03 1.874602538360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654958. IVT= 197720 IEndB= 197720 NGot= 2818572288 MDV= 2386091663 LenX= 2386091663 LenY= 2386032658 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65353480e-01 -2.47929571e-02 -9.13647001e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004126256 0.000244830 0.036473635 0.002124066 -0.001420066 -0.035783581 0.009039221 0.003035546 -0.048574285 -0.005570222 -0.002084231 0.046792574 -0.017012858 0.007239839 0.005950555 0.000574160 -0.006990914 -0.016030479 0.002651834 0.003708958 -0.005288263 0.003562804 -0.009666227 0.002050405 0.006493898 -0.009112623 -0.002939407 -0.027924762 -0.001672402 -0.020696430 0.005362614 0.030118083 0.019575870 -0.001723642 -0.002884977 0.002489499 -0.001453799 0.001780519 -0.000337946 0.000799743 0.003822891 0.000737698 0.018127216 -0.006248823 0.032946342 0.000133055 -0.018645066 -0.022613559 0.010596679 -0.002273159 -0.006201558 0.002436904 -0.008917951 -0.004495671 -0.000216087 0.006202887 0.003514792 0.005732304 -0.001707708 0.004116117 -0.007364983 0.000700072 0.002335375 0.001915539 -0.006321124 -0.003232614 0.004357129 0.006219436 -0.002125423 -0.002083214 -0.004084094 -0.004675457 -0.000487017 0.005551052 -0.003528265 0.004196856 0.001081975 0.004552089 -0.005453582 0.001699771 0.003948739 -0.004736689 -0.000108800 -0.007505842 0.006004438 -0.001656005 -0.004982173 -0.004764023 0.000645071 -0.004572971 -0.002798329 -0.005073454 0.004742689 -0.001560323 0.005406409 0.005421134 -0.006051361 0.001164586 0.004234380 0.004275850 -0.000330289 0.006048156 0.001389166 0.007339554 -0.001225256 -0.001012666 0.003094989 -0.005614722 -0.003010027 0.000217488 0.004158947 0.006745554 -0.001468011 -0.001513245 -0.003087152 -0.001004520 -0.004843175 -0.000820140 -0.003052890 0.006404598 0.005080386 -0.001559283 -0.001159204 -0.000523863 0.006525269 0.000827400 -0.000360353 -0.004803267 0.006386532 0.000992889 0.003762376 -0.002459958 -0.000450953 0.001524286 0.006691956 0.048574285 0.010457490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.258630062448 -920.258684469451 -0.000054407004 -920.258714216978 -0.000029747527 -920.258710776405 0.000003440573 -920.258715347682 -0.000004571277 -920.258715327230 0.000000020452 -920.258715367153 -0.000000039923 -920.258715367911 -0.000000000758 -920.258715368051 -0.000000000140 -920.258715368106 -0.000000000055 -920.258715368117 -0.000000000010 -920.258715368 11 9.157500517782e+02 -5.251625768398e+03 1.864436329347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654958. IVT= 197720 IEndB= 197720 NGot= 2818572288 MDV= 2386091663 LenX= 2386091663 LenY= 2386032658 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793428 -18.789082 -18.740022 -18.735023 -14.024426 -14.021157 -10.044643 -10.034097 -9.944784 -9.942916 -9.941358 -9.918695 -9.895381 -9.892495 -9.890564 -9.889297 -9.884200 -9.883255 -9.881031 -1.000482 -0.994586 -0.920134 -0.914154 -0.847734 -0.834897 -0.756611 -0.710369 -0.694274 -0.665813 -0.636359 -0.624081 -0.613262 -0.576812 -0.554005 -0.543611 -0.530136 -0.522753 -0.500638 -0.477253 -0.473873 -0.459277 -0.437763 -0.430236 -0.421881 -0.413399 -0.402954 -0.392249 -0.386928 -0.383678 -0.378563 -0.370565 -0.366508 -0.357757 -0.346670 -0.345270 -0.342066 -0.339222 -0.330844 -0.325687 -0.320240 -0.309624 -0.306250 -0.302763 -0.300815 -0.295879 -0.290978 -0.276162 -0.272580 -0.266753 -0.244606 -0.236426 -0.232816 -0.222540 -0.219030 -0.211132 -0.001550 0.002451 0.038435 0.051154 0.071584 0.077996 0.087557 0.089870 0.090552 0.095672 0.109457 0.111893 0.116781 0.118734 0.122075 0.129525 0.137600 0.140690 0.144807 0.148768 0.149271 0.153681 0.157903 0.159787 0.165592 0.168175 0.175747 0.180237 0.182304 0.188320 0.189707 0.191935 0.195284 0.196769 0.207217 0.210065 0.213247 0.226049 0.231844 0.236241 0.242225 0.250489 0.257441 0.259101 0.262889 0.266181 0.272863 0.276641 0.277969 0.283527 0.288744 0.300296 0.304819 0.311353 0.319862 0.324960 0.329338 0.341143 0.352308 0.356511 0.362355 0.364833 0.368203 0.377789 0.389580 0.394740 0.400363 0.414837 0.420948 0.431023 0.438656 0.447091 0.458261 0.468618 0.474508 0.479912 0.491055 0.508212 0.512708 0.524165 0.541906 0.546547 0.576628 0.586276 0.594103 0.601593 0.619165 0.629784 0.644872 0.658997 0.689145 0.712039 0.720104 0.734842 0.759174 0.771798 0.797581 0.807111 0.834010 0.848168 0.865279 0.871814 0.880045 0.890670 0.909268 0.916055 0.928229 0.944228 0.951820 0.956215 0.975878 0.984670 0.995924 1.005844 1.013928 1.037181 1.048837 1.059566 1.072324 1.079343 1.089996 1.092105 1.097679 1.100951 1.112752 1.120977 1.129629 1.139459 1.166920 1.168349 1.197188 1.202366 1.210302 1.238128 1.244527 1.259345 1.273744 1.334292 1.357558 1.378460 1.413221 1.423989 1.487283 1.492284 1.650276 1.671705 1.750979 1.777611 22.359908 22.387307 22.470530 22.508840 22.565978 22.601552 22.614922 22.625248 22.632460 22.646644 22.672417 22.691619 22.706433 31.442715 31.499959 41.521665 41.530624 41.535420 41.553310 29.116245 29.116215 29.117857 29.117832 22.046200 22.045385 15.960354 15.959136 15.960944 15.957796 15.957834 15.958560 15.956636 15.957655 15.958477 15.957164 15.956738 15.957241 15.957590 2.421391 2.412945 2.758029 2.763108 2.008545 2.075552 1.425597 1.506885 1.379877 1.449789 1.671062 1.351469 1.489210 1.512267 1.613527 1.513563 1.539410 1.519944 1.462518 1.683268 1.400742 1.571302 1.171436 1.309373 1.244430 1.028210 1.166137 1.463055 1.561637 1.340798 2.009887 1.276264 1.622036 1.254368 1.124699 1.174667 1.335701 1.295596 1.287334 1.128991 1.709381 1.305854 1.807384 1.303841 1.215166 1.400374 1.344615 1.300900 1.352335 1.497535 2.226069 2.266127 1.958808 2.444040 2.393494 2.008621 2.416766 2.381560 1.739795 1.922365 1.250132 1.575448 1.531757 1.226446 1.180671 1.210656 1.343342 1.186733 1.111283 1.259315 1.382083 1.379570 1.607720 1.208846 1.264343 1.087044 1.292201 1.271339 1.302184 1.419167 1.275725 1.433713 1.120766 1.145829 1.265309 1.222829 1.157154 1.394007 1.317167 1.235688 1.462348 1.258180 1.311181 1.372510 1.539673 1.370057 1.599850 1.475371 1.471966 1.275045 1.861088 1.665419 1.655642 1.550979 1.408098 1.480463 1.678953 1.778438 1.435127 1.632508 1.589789 1.770858 1.343709 1.784000 1.728983 1.634581 1.867606 1.722365 1.822269 1.879274 1.772871 1.878800 2.158165 2.334034 2.540074 2.210054 2.190840 1.951601 2.595663 1.946280 2.139572 2.522138 2.143486 3.146430 3.316051 2.585384 1.986000 1.822849 2.122005 2.097904 2.134676 2.222680 2.278973 2.053363 2.133659 2.093112 2.192812 2.302732 2.418485 2.529572 2.594883 2.478463 2.780607 2.735086 2.905541 2.832027 2.914057 2.884773 2.958884 3.025425 2.937459 2.911326 3.005697 3.111422 2.915534 2.996333 2.963843 2.967474 2.947023 2.856249 2.947440 2.625882 2.709431 2.694621 2.668855 2.641004 2.725169 2.600730 2.785147 2.630031 2.664479 2.597323 2.742763 2.663825 2.753950 2.744231 2.693465 2.733126 2.688972 2.654508 3.076197 2.870654 2.752405 3.174711 2.953244 3.029694 3.079626 3.584458 3.294795 3.386815 5.068338 5.091012 5.221703 5.147355 57.394828 57.394388 57.407855 57.414379 57.408963 57.403327 57.401021 57.395912 57.375000 57.396973 57.382432 57.390783 57.383489 80.074511 80.074008 105.848402 105.847368 105.847077 105.843098 9.157500517782D+02 PT4807.300S 2017-08-21T18:01:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 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0.73558 0.53268 0.74878 0.89494 0.93372 0.02650 0.06139 0.11644 1.17427 0.81433 0.72744 0.67867 0.92294 0.85686 0.92500 0.21973 0.12087 0.22194 1.17425 0.81432 0.72474 0.69760 0.90711 0.91779 0.88487 0.20429 0.21379 0.16613 0.51145 0.27469 0.51377 0.29401 0.51244 0.26782 0.51497 0.28317 0.51141 0.24087 0.51448 0.26103 0.51098 0.23636 0.51448 0.25665 0.51604 0.27537 0.51586 0.26820 0.51058 0.27200 0.51235 0.25810 0.51256 0.26451 0.51083 0.28084 0.51079 0.27768 0.51127 0.27117 0.51339 0.24419 0.49126 0.19396 0.50983 0.28095 0.50933 0.24318 0.50953 0.28854 0.50941 0.26707 0.50968 0.25672 0.50959 0.28586 0.48782 0.17832 0.48846 0.17237 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.328297 -0.314370 -0.291138 -0.281659 -0.385202 -0.618826 0.346628 -0.423921 -0.421296 -0.348122 -0.352563 -0.399006 -0.738981 -0.696235 0.299632 0.295137 -0.038635 -0.662045 -0.704904 0.213860 0.192218 0.219735 0.201851 0.247722 0.224482 0.252662 0.228865 0.208587 0.215946 0.217424 0.229547 0.222935 0.208330 0.211538 0.217559 0.242426 0.314789 0.209214 0.247495 0.201924 0.223517 0.233600 0.204555 0.333859 0.339165 0.00000 1.71502289e-01 2.81789856e-02 -6.18339118e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4359 0.0716 -0.1572 0.4689 -105.7611 -106.9858 -124.2034 -1.4116 15.8140 11.4018 6.5557 5.3310 -11.8867 -1.4116 15.8140 11.4018 63.8748 -99.4344 -2.4375 -25.2226 -12.3132 8.1108 -7.9011 -0.5675 -49.6741 -24.4036 -5452.4175 -2810.4300 -802.6170 92.5413 -16.5957 307.1101 84.1346 7.1193 -4.4382 -1482.2524 -1134.7368 -701.8180 33.4200 65.0346 15.8864 0 -920.2587154 3.566E-9 2.816E-5 4.8739849,3.9634517,-8.8374366,-1.0494974,11.7572939,8.4769905 C01 [X(C13H26N2O4)] 0.1715023 0.028179 -0.0618339 @ 0.000029847 -0.000019913 0.000038891 0.000009427 -0.000038973 -0.000018686 -0.000010526 0.000006176 0.000085500 0.000052886 0.000001741 -0.000051004 0.000069691 -0.000020177 0.000025112 0.000036206 0.000004732 -0.000004930 0.000030118 -0.000048054 0.000007725 0.000001648 0.000013453 -0.000025228 -0.000004481 0.000007065 0.000026223 -0.000053525 0.000019575 -0.000018794 0.000032343 0.000075149 0.000006690 0.000005931 -0.000022016 -0.000014584 0.000012769 0.000001262 0.000009896 -0.000003381 0.000000044 0.000024048 -0.000040942 0.000017404 -0.000147501 -0.000126396 0.000048391 0.000091342 -0.000068972 -0.000008260 0.000011152 0.000016570 0.000034196 -0.000006757 0.000009466 -0.000016108 -0.000023093 0.000017638 -0.000003587 0.000016150 -0.000011290 -0.000002266 0.000015496 -0.000004764 -0.000014496 -0.000016022 0.000006406 0.000011817 -0.000002912 -0.000001135 -0.000011897 -0.000004185 0.000008278 0.000007332 -0.000008019 0.000003921 -0.000007478 0.000012621 -0.000012794 -0.000006832 0.000004093 -0.000009664 0.000002365 0.000002733 0.000004818 0.000005846 -0.000000182 -0.000015077 0.000002502 -0.000008184 -0.000006969 -0.000003920 0.000010250 -0.000003174 0.000009889 0.000007370 -0.000005276 0.000004553 0.000005227 0.000012268 -0.000004327 0.000008616 0.000008463 0.000017168 -0.000003282 0.000011423 0.000005290 -0.000016903 0.000002619 -0.000001018 0.000003030 0.000009394 -0.000011822 -0.000011421 -0.000013212 -0.000012189 -0.000016468 -0.000005647 -0.000017543 0.000009892 0.000009165 -0.000003263 -0.000005870 0.000000245 0.000016912 0.000002100 -0.000001015 -0.000003629 0.000013860 -0.000003574 -0.000020173 -0.000010586 0.000000272 -0.000014923 -0.000023408 248.15009999999984 AuxInfo=1/0/N:14,13,18,19,12,9,8,11,10,17,16,15,7,6,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,16.1,17.1/rA:45OOO1O1NNCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s1s3s5;s2s4s6;s5;s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s5;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000117222 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:14,13,18,19,12,9,8,11,10,17,16,15,7,6,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,16.1,17.1/rA:45OOO1O1NNCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s1s3s5;s2s4s6;s5;s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s5;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14789.inp" -scrdir="/scratch/" chk=000117222-Freq.chk nprocshared=8 mem=21GB #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 000117222 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000595 0.000082 0.098785 0.025798 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.070011e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1551.1806365274 242 560 242 75 75 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 0 248.15009999999984 AuxInfo=1/0/N:14,13,18,19,12,9,8,11,10,17,16,15,7,6,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,16.1,17.1/rA:45OOO1O1NNCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s1s3s5;s2s4s6;s5;s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s5;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.509194 0.000000 2.362561 4.901373 0.000000 4.875906 2.358994 6.470472 0.000000 2.275057 5.332902 2.351402 6.155883 0.000000 5.302707 2.273299 6.151290 2.349143 6.606652 0.000000 2.457607 2.459338 4.288181 4.286375 4.724024 4.722176 0.000000 2.900910 3.806815 4.984787 5.142368 4.928436 6.063909 1.563324 0.000000 3.806029 2.915253 5.145817 5.003446 6.066263 4.955341 1.562443 2.600613 0.000000 1.484730 2.912004 2.768832 4.867970 3.636746 4.893862 1.546391 2.563592 2.490352 0.000000 2.917915 1.486794 4.889736 2.770134 4.921021 3.638118 1.545232 2.487159 2.564121 2.521170 0.000000 3.622437 5.088274 5.252060 6.649431 5.451571 7.357548 2.638925 1.546140 3.137368 3.173020 3.925583 0.000000 5.078446 3.615264 6.647793 5.259459 7.350691 5.472573 2.629748 3.138837 1.543871 3.922827 3.150588 3.685001 0.000000 4.666547 6.355728 6.360672 7.601024 6.139903 8.618467 3.990612 2.557049 4.577826 4.558311 5.035118 1.544759 4.831781 0.000000 1.412255 4.483955 1.259776 5.780416 1.374504 5.910068 3.761495 4.242641 4.934387 2.446133 4.197566 4.709298 6.325178 5.681023 0.000000 4.459507 1.406445 5.785204 1.256226 5.919313 1.379578 3.755546 4.926660 4.259403 4.173696 2.442471 6.325306 4.713128 7.476271 5.300218 0.000000 3.688239 6.587913 2.916851 7.315255 1.480047 7.589324 6.142967 6.381640 7.412219 4.934094 6.330449 6.788747 8.755727 7.415026 2.497723 7.066701 0.000000 4.429081 6.646219 3.495759 7.125665 2.499231 7.177335 6.764098 7.260172 7.978845 5.563366 6.685046 7.874118 9.322213 8.635829 3.275586 6.871074 1.547378 0.000000 4.678013 7.719449 4.313858 8.208358 2.463356 8.799372 7.093593 7.034731 8.465594 6.048943 7.255817 7.367723 9.713387 7.697048 3.722275 8.145341 1.541575 2.563847 0.000000 2.496550 4.066465 4.745441 5.059280 4.200600 6.218807 2.178643 1.107566 3.537461 2.768907 2.690436 2.168000 4.160266 2.752082 3.789712 5.014005 5.652877 6.574480 6.157354 0.000000 3.872872 4.041443 6.035853 5.069719 5.863766 6.224988 2.189606 1.109405 2.892146 3.511728 2.656108 2.170470 2.852489 2.774595 5.256516 5.014943 7.334220 8.153464 7.920425 1.775241 0.000000 4.063155 2.526037 5.060332 4.782629 6.227402 4.245575 2.176790 3.536881 1.106735 2.681230 2.781978 4.155111 2.170013 5.635064 5.022176 3.826092 7.486364 7.862435 8.678100 4.340045 3.865545 0.000000 4.037034 3.890137 5.069738 6.050287 6.214750 5.894936 2.183221 2.875400 1.107954 2.664023 3.508396 2.833030 2.173476 4.310121 5.016210 5.273455 7.493472 8.193005 8.535177 3.845589 3.336927 1.774010 0.000000 2.115890 2.537011 2.679964 4.637382 3.942901 4.177805 2.196678 3.527735 2.747554 1.103893 2.754815 4.204340 4.212588 5.634587 2.681274 3.733264 5.086048 5.432777 6.376883 3.758950 4.355025 2.468574 3.032030 0.000000 2.117112 3.910585 2.749434 5.955013 3.975154 5.862476 2.206357 2.863640 2.727161 1.104970 3.499220 2.891373 4.189211 4.299591 2.726363 5.223521 5.147593 5.952326 6.229141 3.189782 3.886908 3.024415 2.426568 1.792580 0.000000 2.551042 2.116619 4.671005 2.660122 4.217479 3.931401 2.195973 2.735423 3.528469 2.760584 1.103755 4.212621 4.179611 5.133729 3.767487 2.664123 5.617453 5.960032 6.426144 2.467905 3.003693 3.773135 4.351290 3.080414 3.790290 0.000000 3.919695 2.116647 5.975483 2.772933 5.893557 3.988262 2.205706 2.733175 2.855667 3.499681 1.104807 4.190197 2.856156 5.127020 5.248413 2.735263 7.323119 7.690131 8.150052 3.053795 2.427748 3.196096 3.872999 3.782506 4.373192 1.793393 0.000000 4.375861 5.278561 5.821105 7.008893 6.344276 7.514589 2.907498 2.191019 2.810766 3.582306 4.269203 1.107721 3.141370 2.176758 5.451870 6.576048 7.668208 8.693962 8.349102 3.092131 2.527044 3.854700 2.294589 4.468059 3.192985 4.796025 4.418731 0.000000 3.204804 5.278029 4.443798 6.990304 4.838667 7.488612 2.879959 2.188298 3.447239 2.829363 4.277683 1.107431 4.348897 2.174470 4.037569 6.558601 6.069646 7.220509 6.697033 2.536696 3.092796 4.302813 2.957844 3.859208 2.257546 4.471383 4.783496 1.776400 0.000000 5.959452 4.348848 7.290872 6.063732 8.230849 5.966325 3.569995 4.143371 2.185290 4.675483 4.139747 4.446821 1.105323 5.588099 7.119414 5.410445 9.593466 10.133334 10.615891 5.199319 3.893423 2.495885 2.492954 4.831397 4.798825 5.204603 3.868926 3.697233 5.037267 0.000000 5.321721 3.215625 7.026150 4.487036 7.543723 4.857393 2.926463 3.525602 2.207341 4.311398 2.863489 4.411093 1.104876 5.468664 6.608215 4.060251 8.962710 9.398290 9.913402 4.392974 3.061170 2.537517 3.107068 4.486678 4.813569 3.895612 2.288336 4.047623 5.117156 1.779311 0.000000 5.296867 4.372973 7.035328 5.817748 7.528368 6.358158 2.924453 2.840494 2.210406 4.300168 3.567100 3.176445 1.105133 4.064380 6.601754 5.448889 8.965315 9.675962 9.781729 3.885788 2.327718 3.106771 2.554090 4.824881 4.462337 4.449237 3.154630 2.586491 4.039276 1.782159 1.788062 0.000000 5.341186 6.523076 7.226938 7.572488 6.921022 8.755176 4.301605 2.816214 4.779116 5.172845 5.145033 2.199520 4.682794 1.106577 6.485495 7.557085 8.254375 9.406299 8.514956 3.102376 2.576092 5.874908 4.659480 6.207721 5.059595 5.301736 4.996647 2.547307 3.103049 5.436396 5.211925 3.758148 0.000000 4.430682 6.527314 6.163089 7.564949 5.569205 8.737797 4.285511 2.820420 5.179804 4.679755 5.159089 2.197386 5.570143 1.106181 5.345869 7.548658 6.789039 8.059561 6.897447 2.557625 3.145033 6.178054 5.016258 5.781642 4.520229 5.017951 5.332312 3.102955 2.534603 6.426380 6.087572 4.879799 1.785804 0.000000 5.417116 7.259839 6.828226 8.640072 6.768809 9.531210 4.829678 3.525201 5.225415 5.240147 6.009782 2.203794 5.490183 1.105397 6.283078 8.444401 7.941604 9.245177 8.182134 3.775312 3.789181 6.268512 4.748789 6.297935 4.772995 6.154637 6.136785 2.519300 2.523686 6.099700 6.249856 4.701150 1.787690 1.787556 0.000000 3.947223 6.955124 2.578063 7.973830 2.079731 8.020707 6.339207 6.620629 7.463233 4.983692 6.749183 6.818359 8.885447 7.502109 2.602667 7.579420 1.105708 2.165056 2.177334 6.014625 7.648967 7.513833 7.394898 5.105943 4.978133 6.176075 7.783281 7.621659 5.966441 9.641275 9.208535 9.110124 8.428927 6.959099 7.901371 0.000000 2.364256 5.258360 3.230023 5.784853 1.021174 6.595902 4.634500 4.635669 6.104463 3.845425 4.653344 5.306331 7.243025 5.835002 2.061504 5.747025 2.175595 3.067632 2.639128 3.752054 5.456702 6.369644 6.359692 4.287443 4.321421 3.799488 5.515809 6.277228 4.864584 8.203350 7.349653 7.332922 6.513239 5.164681 6.561472 2.971764 0.000000 5.463375 7.699738 4.266375 8.165033 3.454272 8.119338 7.818130 8.301531 8.994633 6.560873 7.780764 8.833150 10.369682 9.559067 4.228514 7.899891 2.193949 1.105578 2.829006 7.612567 9.217469 8.852139 9.154213 6.400847 6.862692 7.065528 8.792407 9.650385 8.118048 11.154703 10.471353 10.728022 10.370129 8.956060 10.107084 2.508219 4.040777 0.000000 4.194760 6.042863 2.996040 6.698693 2.737170 6.433701 6.366473 7.081635 7.444181 5.102630 6.288942 7.730506 8.825928 8.665226 3.041611 6.283114 2.189185 1.103526 3.517340 6.535940 7.984444 7.198107 7.671548 4.778235 5.515678 5.697113 7.334599 8.447062 7.075611 9.566043 8.898327 9.287670 9.427160 8.215995 9.284135 2.498723 3.437952 1.790041 0.000000 4.628027 6.544067 4.210227 6.655333 2.800035 6.942140 6.866152 7.320834 8.168952 5.850324 6.556159 8.104603 9.408142 8.803966 3.728891 6.576250 2.199276 1.105980 2.821870 6.557029 8.111744 8.069997 8.512644 5.741971 6.399939 5.718919 7.483766 8.965945 7.577637 10.278564 9.365591 9.747592 9.478652 8.176055 9.508366 3.094040 3.015580 1.792324 1.795160 0.000000 5.673639 8.659652 4.984224 9.132652 3.424261 9.605589 8.114654 8.104194 9.445438 6.992835 8.283793 8.384209 10.735664 8.709348 4.595398 9.045147 2.183748 2.802140 1.103916 7.247601 9.008702 9.606099 9.479429 7.242386 7.121315 7.464548 9.201812 9.345301 7.658336 11.611674 10.947827 10.831150 9.556594 7.908487 9.134571 2.529484 3.708173 2.616323 3.813906 3.151573 0.000000 4.667554 7.954626 4.474175 8.585217 2.714508 9.274186 6.986456 6.723108 8.342667 6.001671 7.323729 6.865488 9.552680 7.037629 3.846004 8.519633 2.197000 3.527021 1.104384 5.845652 7.615593 8.678321 8.313966 6.494127 6.043114 6.540947 8.174675 7.867984 6.171708 10.452943 9.840329 9.511800 7.893523 6.197706 7.428696 2.521300 2.808759 3.833172 4.363570 3.843003 1.790447 0.000000 4.859024 7.647469 4.922348 7.822113 2.757827 8.642470 7.183492 7.072104 8.642076 6.312339 7.137429 7.580303 9.789362 7.837708 4.127412 7.921404 2.197379 2.834875 1.107553 6.107325 7.851376 8.873817 8.835622 6.654257 6.651271 6.200919 7.952066 8.603732 7.048379 10.750877 9.879688 9.837019 8.547941 6.978106 8.427959 3.105001 2.551259 3.206997 3.838666 2.642521 1.783163 1.795273 0.000000 5.289126 2.406921 5.839005 3.244268 6.654988 1.016830 4.680448 6.149548 4.700357 4.682866 3.889767 7.299936 5.353655 8.664311 5.799123 2.089680 7.593196 7.201192 8.908412 6.409453 6.412874 3.829246 5.531567 3.818114 5.537347 4.326557 4.361528 7.367989 7.340457 5.717574 4.890585 6.324546 8.876541 8.856451 9.501511 7.889735 6.788299 8.105636 6.354678 7.117099 9.681737 9.363287 8.876239 0.000000 6.140278 3.218479 6.942880 2.606068 7.254488 1.015658 5.674469 6.954621 5.941408 5.851500 4.486575 8.297542 6.365517 9.510623 6.679811 2.067264 8.149896 7.587330 9.318070 7.043338 7.059308 5.240369 6.899295 5.138247 6.839626 4.660594 4.736566 8.480577 8.447662 6.841735 5.663091 7.233786 9.609251 9.586020 10.452188 8.646614 7.203952 8.481542 6.862605 7.250288 10.081379 9.869901 9.084111 1.767397 0.000000 C13H26N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:14,13,18,19,12,9,8,11,10,17,16,15,7,6,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,16.1,17.1/rA:45OOO1O1NNCCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s1s3s5;s2s4s6;s5;s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s5;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3545790 0.2149707 0.1534995 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= 13861 NPrTT= 69112 LenC2= 12059 LenP2D= 37212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.20D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 234 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -919.706640192582 -919.592409871515 0.114230321067 -920.045186585645 -0.452776714130 -920.003858621095 0.041327964550 -920.185462906687 -0.181604285592 -920.256752943840 -0.071290037154 -920.258441984316 -0.001689040475 -920.258669724076 -0.000227739760 -920.258694404692 -0.000024680616 -920.258658339473 0.000036065219 -920.258654001547 0.000004337927 -920.258659466977 -0.000005465430 -920.258659462210 0.000000004767 -920.258659509250 -0.000000047040 -920.258659511623 -0.000000002373 -920.258659511724 -0.000000000101 -920.258659511749 -0.000000000025 -920.258659511743 0.000000000006 -920.258659512 18 9.157502091178e+02 -5.251625959253e+03 1.864436454096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655366. IVT= 198128 IEndB= 198128 NGot= 2818572288 MDV= 2386091255 LenX= 2386091255 LenY= 2386032250 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= 29403 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470322. 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= 29403 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= 1.25D-14 1.00D-09 XBig12= 1.88D+02 4.09D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.14D+02 2.57D+00. 135 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 6.66D-01 1.23D-01. 135 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.23D-04 1.82D-03. 63 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.96D-08 2.01D-05. 4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.74D-12 1.97D-07. 1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 3.88D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 608 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.833 4.386 175.530 -7.049 5.423 151.641 249.328 4.308 244.658 -5.724 5.614 299.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2846.700S 2017-08-21T18:07:15.000+02:00 -18.79343 -18.78909 -18.74002 -18.73502 -14.02442 -14.02115 -10.04464 -10.03409 -9.94478 -9.94291 -9.94135 -9.91868 -9.89538 -9.89249 -9.89057 -9.88929 -9.88420 -9.88325 -9.88104 -1.00048 -0.99458 -0.92013 -0.91415 -0.84773 -0.83490 -0.75660 -0.71037 -0.69428 -0.66582 -0.63635 -0.62408 -0.61326 -0.57681 -0.55401 -0.54361 -0.53013 -0.52276 -0.50064 -0.47725 -0.47387 -0.45927 -0.43776 -0.43023 -0.42188 -0.41339 -0.40295 -0.39225 -0.38693 -0.38368 -0.37856 -0.37057 -0.36651 -0.35776 -0.34667 -0.34527 -0.34207 -0.33922 -0.33084 -0.32569 -0.32024 -0.30962 -0.30625 -0.30277 -0.30081 -0.29588 -0.29098 -0.27616 -0.27258 -0.26675 -0.24461 -0.23642 -0.23281 -0.22254 -0.21903 -0.21113 -0.00154 0.00245 0.03844 0.05116 0.07159 0.07800 0.08756 0.08987 0.09055 0.09567 0.10946 0.11189 0.11678 0.11873 0.12208 0.12953 0.13760 0.14070 0.14481 0.14876 0.14926 0.15368 0.15790 0.15979 0.16559 0.16818 0.17575 0.18024 0.18230 0.18832 0.18971 0.19194 0.19529 0.19677 0.20723 0.21006 0.21325 0.22605 0.23185 0.23624 0.24223 0.25049 0.25744 0.25910 0.26289 0.26619 0.27286 0.27664 0.27795 0.28352 0.28874 0.30029 0.30483 0.31138 0.31987 0.32497 0.32934 0.34116 0.35231 0.35651 0.36235 0.36483 0.36822 0.37778 0.38958 0.39475 0.40035 0.41483 0.42094 0.43102 0.43866 0.44709 0.45827 0.46862 0.47448 0.47992 0.49105 0.50822 0.51270 0.52417 0.54191 0.54656 0.57663 0.58631 0.59412 0.60160 0.61917 0.62980 0.64488 0.65901 0.68915 0.71206 0.72011 0.73487 0.75918 0.77184 0.79758 0.80712 0.83401 0.84817 0.86530 0.87182 0.88004 0.89066 0.90926 0.91605 0.92823 0.94423 0.95182 0.95622 0.97589 0.98468 0.99591 1.00584 1.01396 1.03718 1.04884 1.05956 1.07233 1.07935 1.08999 1.09210 1.09767 1.10095 1.11275 1.12097 1.12964 1.13946 1.16692 1.16836 1.19718 1.20238 1.21030 1.23812 1.24453 1.25936 1.27374 1.33430 1.35754 1.37846 1.41322 1.42399 1.48731 1.49231 1.65028 1.67169 1.75098 1.77761 22.35991 22.38731 22.47054 22.50884 22.56598 22.60156 22.61493 22.62525 22.63246 22.64665 22.67242 22.69163 22.70644 31.44272 31.49997 41.52166 41.53062 41.53542 41.55331 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.328301 -0.314384 -0.291128 -0.281689 -0.385242 -0.618855 0.346783 -0.423587 -0.421656 -0.347990 -0.352496 -0.399231 -0.738909 -0.696237 0.299657 0.295215 -0.038667 -0.662098 -0.704956 0.213816 0.192100 0.219816 0.201876 0.247679 0.224441 0.252672 0.228819 0.208611 0.215970 0.217424 0.229538 0.222908 0.208333 0.211547 0.217560 0.242462 0.314781 0.209235 0.247495 0.201948 0.223530 0.233608 0.204568 0.333871 0.339165 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 O O O O N N C C C C C C C C C C C C C -0.328301 -0.314384 -0.291128 -0.281689 -0.070461 0.054181 0.346783 -0.017671 0.000035 0.124130 0.128994 0.025350 -0.069038 -0.058797 0.299657 0.295215 0.203795 -0.003420 -0.043251 0.00000 1.67416495e-01 -3.69331606e-02 6.77609783e-02 1.83832569e+02 4.38632787e+00 1.75529756e+02 -7.04851150e+00 5.42328666e+00 1.51640690e+02 -12.4603 -9.5838 -0.0009 0.0002 0.0007 3.2795 6.1269 12.3612 24.7836 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 4.0795 11.5125 24.2021 40.0649 46.5989 52.2195 59.7591 61.0640 76.7435 77.9776 114.2223 145.3414 152.6586 169.5424 194.1792 214.9244 215.3092 224.5460 236.2368 250.1146 255.6084 261.6780 294.9834 301.1687 319.8672 340.7930 366.3655 397.2703 446.6243 472.7417 489.4130 504.3823 515.9795 522.3522 532.6233 550.1479 616.8089 681.5724 699.9743 704.6141 732.4847 770.7816 780.1058 833.4661 840.4828 861.6553 876.7635 899.8049 903.5369 919.4920 932.5184 940.2582 949.4448 993.4683 1005.6265 1014.7130 1036.6426 1050.9158 1057.0674 1059.8307 1073.9275 1099.5969 1140.3604 1150.2553 1162.9918 1167.0237 1186.8617 1205.7232 1220.6796 1225.0091 1233.5815 1258.8916 1278.5583 1298.7754 1304.7808 1313.3553 1317.4723 1348.6306 1352.3834 1360.8144 1362.3517 1373.0465 1377.6317 1389.3295 1392.6211 1396.0171 1457.7288 1459.9514 1463.9994 1467.0578 1468.7329 1472.1748 1472.5846 1477.2791 1480.0717 1483.6907 1486.4369 1487.1203 1490.1666 1492.8060 1587.6602 1660.2377 1683.1814 2970.7989 2973.6339 2977.7709 2979.8715 2981.3505 2982.9914 2985.0322 3012.2200 3015.6300 3016.7499 3023.8851 3034.4679 3039.7485 3070.9815 3071.2844 3073.0818 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