Gaussian 09 GINC-KIMIK2034 CBGUSER 000033202 EM64L-G09RevD.01 2-May-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 224.17329999999987 0 1 AuxInfo=1/0/N:12,13,6,7,8,10,14,15,16,17,4,9,5,11,18,3,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:44ONNCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;;s1s8;s8;s10;s6;s7;s11;s11;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28801.inp" -scrdir="/scratch/" chk=000033202.chk nprocshared=4 mem=7GB #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 000033202 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 5 9 4 6 7 18 43 44 5 19 20 21 22 12 23 24 13 25 26 9 10 27 28 31 32 11 29 30 14 15 33 34 35 36 37 38 16 39 17 40 18 41 18 42 1.4215 1.4211 1.4625 1.4625 1.4624 1.4105 1.0114 1.0114 1.5203 1.0984 1.0956 1.0969 1.0928 1.5192 1.0949 1.0974 1.5193 1.0929 1.0972 1.5224 1.5277 1.0978 1.0978 1.0963 1.0963 1.5071 1.0978 1.0976 1.3869 1.387 1.0944 1.0955 1.096 1.0943 1.0955 1.0961 1.395 1.0864 1.3949 1.0863 1.3948 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 18 18 43 2 2 2 5 5 19 1 1 1 4 4 21 2 2 2 12 12 23 2 2 2 13 13 25 9 9 9 10 10 27 1 1 1 8 8 31 8 8 8 11 11 29 10 10 14 6 6 6 33 33 34 7 7 7 36 36 37 11 11 16 11 11 17 14 14 18 15 15 18 3 3 16 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 6 7 7 43 44 44 5 19 20 19 20 20 4 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 10 27 28 27 28 28 8 31 32 31 32 32 11 29 30 29 30 30 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 17 40 40 18 41 41 18 42 42 16 17 17 111.5298 110.4486 110.46 110.4613 120.0299 120.0368 119.9331 110.6767 111.9094 111.9304 109.843 105.8547 106.3689 108.7514 109.6133 106.2061 110.5813 112.3249 109.2476 111.1872 110.6048 111.969 105.6641 109.5841 107.5789 111.1817 111.3963 112.1373 104.0842 109.9262 107.7657 111.5804 109.1606 109.3702 110.6063 110.5096 105.4195 108.8707 109.5216 109.6739 109.9998 109.9251 108.8386 111.7083 110.1113 110.1048 109.4261 109.6077 105.7044 119.4235 119.4434 121.1331 112.5499 111.8768 109.4564 109.1231 106.3474 107.2023 112.4754 111.7923 109.5837 108.9918 106.4514 107.2788 119.4339 121.113 119.4529 119.4365 121.1107 119.4527 119.997 119.3012 120.7018 119.9978 119.3056 120.6966 120.0088 119.9895 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 43 43 44 44 2 2 2 19 19 19 20 20 20 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 9 9 9 27 27 27 28 28 28 8 8 29 29 30 30 10 10 15 15 10 10 14 14 11 11 39 39 11 11 40 40 14 14 41 41 15 15 42 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 21 22 8 31 32 5 19 20 5 19 20 12 23 24 12 23 24 13 25 26 13 25 26 16 17 16 17 1 21 22 1 21 22 1 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 31 32 1 31 32 1 31 32 11 29 30 11 29 30 11 29 30 14 15 14 15 14 15 16 39 16 39 17 40 17 40 18 41 18 41 18 42 18 42 3 17 3 17 3 16 3 16 179.9982 -58.999 58.9059 -179.9946 59.6957 -59.6842 -178.2277 58.8948 -60.4052 59.2713 -63.6062 177.0938 57.5017 174.5726 -65.4546 -179.9981 -62.9272 57.0456 -177.504 -61.901 58.9756 60.0025 175.6054 -63.518 -0.1049 179.9267 -179.9284 0.1032 179.2576 58.8512 -63.4828 -56.6729 -177.0793 60.5867 57.7801 -62.6263 175.0397 -75.756 47.5406 166.2158 164.1989 -72.5045 46.1707 48.5605 171.8572 -69.4677 -74.7471 48.2569 167.0575 165.2134 -71.7827 47.0179 50.0269 173.0309 -68.1685 -179.3688 -59.3547 60.476 58.0766 178.0906 -62.0786 -56.7912 63.2228 -176.9464 -178.1517 -56.3486 59.8185 -56.4293 65.3738 -178.4591 59.9259 -178.2709 -62.1039 -90.0166 89.9966 147.7861 -32.2007 32.2986 -147.6883 -179.9888 0.1356 -0.0022 -179.8778 179.9954 -0.1369 0.0088 179.8766 -0.0043 -179.9652 179.8734 -0.0876 -0.0089 179.9553 -179.8789 0.0853 -179.9642 0.0042 -0.0039 179.9645 179.9709 0.0025 0.0072 -179.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 9991 LenP2D= 31071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.17D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00160 0.00271 0.00296 0.00406 0.00493 0.00521 0.00619 0.00888 0.01012 0.01248 0.01552 0.01555 0.01608 0.01973 0.02156 0.02157 0.02158 0.02179 0.02207 0.02214 0.02253 0.02593 0.03661 0.04153 0.04482 0.04729 0.04902 0.04952 0.05364 0.05502 0.05559 0.05586 0.05609 0.05657 0.05687 0.05716 0.05734 0.05800 0.05853 0.05965 0.08281 0.09285 0.09332 0.09562 0.09734 0.11174 0.11342 0.12215 0.12728 0.12862 0.13082 0.13186 0.13496 0.13602 0.15885 0.15973 0.15996 0.16000 0.16000 0.16002 0.16007 0.16043 0.16073 0.16172 0.16340 0.16543 0.19396 0.20408 0.21893 0.21958 0.22014 0.22029 0.22575 0.22989 0.23499 0.23650 0.24062 0.24904 0.24998 0.26420 0.27311 0.29443 0.30136 0.30567 0.30808 0.31241 0.32061 0.33720 0.33919 0.33924 0.33936 0.33947 0.34003 0.34022 0.34094 0.34101 0.34130 0.34147 0.34192 0.34233 0.34279 0.34312 0.34405 0.34512 0.34657 0.34756 0.35138 0.35166 0.35237 0.35247 0.35625 0.36911 0.37880 0.39694 0.41354 0.42276 0.42551 0.43223 0.44412 0.45740 0.45746 0.46403 0.46963 0.47610 0.50026 RFO step: Lambda=-4.97007574D-09. 1 2 3 0.00456307 0.00001358 0.00000000 0.00000859 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.77398 2.77178 2.80724 2.80872 2.81116 2.64395 1.91855 1.91849 2.90130 2.10729 2.08641 2.10019 2.10450 2.91144 2.08889 2.11661 2.91203 2.09055 2.11684 2.89422 2.93712 2.09044 2.09029 2.10709 2.10726 2.87598 2.09514 2.09527 2.68056 2.68048 2.08855 2.08620 2.09060 2.08833 2.08624 2.09054 2.66305 2.07464 2.66322 2.07464 2.69217 2.07396 2.69216 2.07393 1.96485 1.98090 1.96568 1.97875 2.10902 2.10888 2.06514 1.93667 1.96277 1.91447 1.90165 1.88568 1.85953 1.87128 1.93326 1.92421 1.91609 1.93578 1.88374 1.96801 1.88085 1.94592 1.89305 1.91488 1.85667 1.97301 1.87801 1.94363 1.89434 1.91555 1.85443 1.95711 1.90510 1.90355 1.91692 1.91616 1.86252 1.88605 1.91880 1.91828 1.92953 1.93287 1.87859 1.96580 1.89913 1.89814 1.91964 1.91758 1.86038 2.11600 2.11878 2.04780 1.95078 1.92083 1.92905 1.88356 1.87859 1.89947 1.95319 1.92096 1.92847 1.88245 1.87773 1.89938 2.12583 2.08153 2.07582 2.12547 2.08173 2.07598 2.10150 2.09453 2.08715 2.10181 2.09402 2.08735 2.10977 2.10944 2.06396 -3.12740 -1.03707 1.04678 3.08952 0.98221 -1.08258 -2.48482 1.66331 -0.40265 1.52015 -0.61491 -2.68087 1.29594 -2.89856 -0.86726 -2.71556 -0.62687 1.40443 -2.67907 -0.58762 1.43803 1.32481 -2.86693 -0.84128 0.01153 -3.13478 3.13444 -0.01187 -3.10077 1.08113 -0.99910 -0.93058 -3.03186 1.17110 1.08306 -1.01822 -3.09845 -1.06449 1.02819 3.12675 3.13708 -1.05343 1.04513 1.11573 -3.07477 -0.97621 -1.07804 1.01491 3.11307 3.12310 -1.06714 1.03103 1.10335 -3.08689 -0.98872 3.12645 -1.05613 1.02447 0.99823 3.09884 -1.10374 -1.03058 1.07003 -3.13255 3.11260 -1.03735 0.98267 -1.04914 1.08410 3.10412 0.99366 3.12690 -1.13626 -1.55402 1.54891 2.60753 -0.57273 0.56488 -2.61537 3.10166 -0.04260 -0.00279 3.13614 -3.10147 0.04289 0.00291 -3.13591 0.00005 3.13711 -3.13889 -0.00183 -0.00030 -3.13742 3.13854 0.00142 3.13961 0.00261 0.00253 -3.13447 -3.13949 -0.00249 -0.00235 3.13465 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00090 -0.00089 -0.00080 -0.00044 -0.00045 -0.00052 0.00073 0.00075 0.00076 0.00039 0.00040 0.00042 -0.00039 -0.00041 -0.00038 -0.00002 -0.00004 -0.00001 0.00021 0.00018 0.00024 -0.00015 -0.00019 -0.00013 0.00006 0.00005 -0.00006 -0.00007 -0.00001 0.00001 -0.00006 0.00001 0.00004 -0.00004 -0.00009 -0.00006 -0.00013 0.00008 0.00013 0.00011 0.00006 0.00011 0.00009 0.00011 0.00016 0.00014 0.00007 0.00008 0.00009 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 0.00009 0.00004 0.00023 0.00007 0.00003 0.00021 0.00009 0.00004 0.00022 0.00046 0.00038 0.00042 0.00054 0.00046 0.00050 0.00048 0.00040 0.00044 0.00694 0.00692 0.00692 0.00690 0.00690 0.00688 0.00004 -0.00005 0.00006 -0.00003 0.00002 -0.00010 -0.00001 -0.00013 -0.00006 -0.00004 0.00003 0.00004 -0.00004 -0.00001 0.00008 0.00010 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00005 -0.00002 0.00000 0.00000 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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0.00009 0.00009 0.00007 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00010 0.00010 0.00008 -0.00002 0.00000 0.00000 0.00002 -0.00022 -0.00017 -0.00020 -0.00025 -0.00020 -0.00023 -0.00021 -0.00016 -0.00019 -0.00008 -0.00010 -0.00009 -0.00007 -0.00008 -0.00008 -0.00007 -0.00009 -0.00008 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00017 -0.00014 -0.00018 -0.00016 -0.00013 -0.00017 -0.00015 -0.00012 -0.00016 -0.00005 -0.00008 -0.00008 -0.00007 -0.00010 -0.00010 -0.00006 -0.00009 -0.00009 0.00146 0.00144 0.00146 0.00145 0.00146 0.00145 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00009 0.00015 -0.00005 -0.00007 -0.00006 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00002 -0.00005 0.00003 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00009 -0.00001 0.00004 0.00000 -0.00007 -0.00001 -0.00004 0.00008 0.00009 0.00007 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00005 -0.00003 -0.00006 0.00000 0.00004 0.00000 0.00006 0.00004 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00002 -0.00005 -0.00003 0.00001 0.00006 0.00004 -0.00004 -0.00005 0.00000 -0.00002 -0.00006 0.00000 -0.00008 0.00005 0.00001 0.00009 -0.00006 0.00012 -0.00007 -0.00012 0.00013 0.00001 -0.00022 0.00017 0.00005 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00001 0.00004 -0.00104 -0.00105 -0.00102 -0.00039 -0.00041 -0.00047 0.00050 0.00052 0.00057 0.00025 0.00026 0.00031 -0.00030 -0.00032 -0.00031 -0.00003 -0.00005 -0.00004 0.00020 0.00018 0.00022 -0.00006 -0.00009 -0.00004 0.00005 0.00005 -0.00006 -0.00005 -0.00023 -0.00016 -0.00026 -0.00024 -0.00017 -0.00026 -0.00030 -0.00022 -0.00032 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00004 0.00007 0.00006 0.00006 0.00006 0.00007 0.00004 0.00004 0.00005 0.00007 0.00007 0.00008 -0.00009 -0.00010 0.00005 -0.00009 -0.00010 0.00004 -0.00007 -0.00008 0.00006 0.00041 0.00030 0.00034 0.00047 0.00036 0.00039 0.00042 0.00031 0.00035 0.00840 0.00837 0.00838 0.00835 0.00837 0.00833 0.00001 -0.00007 0.00004 -0.00004 0.00003 -0.00010 -0.00001 -0.00014 -0.00005 -0.00003 0.00003 0.00005 -0.00002 -0.00002 0.00011 0.00011 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 2.77407 2.77193 2.80719 2.80864 2.81110 2.64398 1.91855 1.91849 2.90131 2.10727 2.08642 2.10017 2.10449 2.91145 2.08889 2.11661 2.91206 2.09055 2.11683 2.89420 2.93712 2.09042 2.09030 2.10706 2.10722 2.87600 2.09509 2.09530 2.68060 2.68042 2.08855 2.08620 2.09060 2.08833 2.08623 2.09055 2.66300 2.07465 2.66331 2.07463 2.69221 2.07396 2.69210 2.07392 1.96481 1.98099 1.96577 1.97882 2.10901 2.10886 2.06517 1.93670 1.96276 1.91450 1.90163 1.88570 1.85948 1.87124 1.93320 1.92421 1.91612 1.93578 1.88380 1.96805 1.88085 1.94595 1.89302 1.91485 1.85666 1.97301 1.87805 1.94365 1.89430 1.91552 1.85443 1.95717 1.90515 1.90351 1.91687 1.91616 1.86250 1.88599 1.91880 1.91820 1.92958 1.93288 1.87868 1.96573 1.89925 1.89808 1.91952 1.91771 1.86039 2.11577 2.11895 2.04784 1.95080 1.92086 1.92903 1.88356 1.87857 1.89945 1.95319 1.92095 1.92848 1.88246 1.87772 1.89939 2.12580 2.08155 2.07582 2.12544 2.08172 2.07603 2.10149 2.09455 2.08714 2.10179 2.09403 2.08736 2.10973 2.10945 2.06400 -3.12844 -1.03812 1.04575 3.08914 0.98180 -1.08305 -2.48431 1.66383 -0.40209 1.52040 -0.61465 -2.68056 1.29564 -2.89887 -0.86757 -2.71559 -0.62692 1.40439 -2.67886 -0.58745 1.43825 1.32475 -2.86702 -0.84132 0.01158 -3.13473 3.13438 -0.01193 -3.10100 1.08097 -0.99935 -0.93082 -3.03203 1.17083 1.08277 -1.01844 -3.09877 -1.06449 1.02823 3.12677 3.13706 -1.05340 1.04514 1.11577 -3.07470 -0.97615 -1.07798 1.01497 3.11314 3.12314 -1.06710 1.03108 1.10342 -3.08682 -0.98864 3.12636 -1.05623 1.02452 0.99814 3.09874 -1.10370 -1.03065 1.06995 -3.13249 3.11301 -1.03705 0.98301 -1.04867 1.08446 3.10452 0.99408 3.12721 -1.13592 -1.54561 1.55728 2.61591 -0.56438 0.57325 -2.60704 3.10167 -0.04267 -0.00275 3.13611 -3.10144 0.04279 0.00290 -3.13605 0.00000 3.13708 -3.13886 -0.00178 -0.00032 -3.13744 3.13864 0.00152 3.13962 0.00263 0.00252 -3.13447 -3.13947 -0.00247 -0.00233 3.13467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.019077 0.004563 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.764794e-09 Optimization completed on the basis of negligible forces. -- 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 5 9 4 6 7 18 43 44 5 19 20 21 22 12 23 24 13 25 26 9 10 27 28 31 32 11 29 30 14 15 33 34 35 36 37 38 16 39 17 40 18 41 18 42 1.4679 1.4668 1.4855 1.4863 1.4876 1.3991 1.0153 1.0152 1.5353 1.1151 1.1041 1.1114 1.1137 1.5407 1.1054 1.1201 1.541 1.1063 1.1202 1.5316 1.5543 1.1062 1.1061 1.115 1.1151 1.5219 1.1087 1.1088 1.4185 1.4185 1.1052 1.104 1.1063 1.1051 1.104 1.1063 1.4092 1.0979 1.4093 1.0979 1.4246 1.0975 1.4246 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 6 18 18 43 2 2 2 5 5 19 1 1 1 4 4 21 2 2 2 12 12 23 2 2 2 13 13 25 9 9 9 10 10 27 1 1 1 8 8 31 8 8 8 11 11 29 10 10 14 6 6 6 33 33 34 7 7 7 36 36 37 11 11 16 11 11 17 14 14 18 15 15 18 3 3 16 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 6 7 7 43 44 44 5 19 20 19 20 20 4 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 10 27 28 27 28 28 8 31 32 31 32 32 11 29 30 29 30 30 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 17 40 40 18 41 41 18 42 42 16 17 17 112.5779 113.4975 112.6254 113.3741 120.8377 120.83 118.3239 110.9632 112.4584 109.6913 108.9565 108.0415 106.5432 107.2162 110.7678 110.2493 109.7836 110.912 107.9302 112.7589 107.7645 111.4931 108.4639 109.7148 106.3792 113.045 107.6022 111.3618 108.5379 109.7528 106.2508 112.1343 109.1544 109.0652 109.8315 109.7877 106.7144 108.0627 109.9394 109.9092 110.5537 110.7455 107.6352 112.6319 108.8124 108.7554 109.9873 109.8692 106.5921 121.2379 121.3969 117.33 111.7715 110.0556 110.5262 107.9199 107.6353 108.8315 111.9098 110.063 110.4934 107.8567 107.5861 108.8263 121.8012 119.2631 118.9355 121.7803 119.2746 118.9449 120.4071 120.0078 119.5846 120.4247 119.9785 119.5963 120.881 120.8621 118.2564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 43 43 44 44 2 2 2 19 19 19 20 20 20 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 9 9 9 27 27 27 28 28 28 8 8 29 29 30 30 10 10 15 15 10 10 14 14 11 11 39 39 11 11 40 40 14 14 41 41 15 15 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 21 22 8 31 32 5 19 20 5 19 20 12 23 24 12 23 24 13 25 26 13 25 26 16 17 16 17 1 21 22 1 21 22 1 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 31 32 1 31 32 1 31 32 11 29 30 11 29 30 11 29 30 14 15 14 15 14 15 16 39 16 39 17 40 17 40 18 41 18 41 18 42 18 42 3 17 3 17 3 16 3 -179.1868 -59.4199 59.9758 177.0167 56.2766 -62.0273 -142.3695 95.3005 -23.0704 87.0983 -35.2317 -153.6026 74.2519 -166.0751 -49.6902 -155.5901 -35.9171 80.4678 -153.4992 -33.6684 82.3931 75.9062 -164.2631 -48.2016 0.6606 -179.6097 179.5901 -0.6802 -177.6611 61.9442 -57.2441 -53.3182 -173.7129 67.0988 62.055 -58.3397 -177.528 -60.9906 58.9112 179.1498 179.7413 -60.3569 59.8817 63.9269 -176.1713 -55.9328 -61.7673 58.15 178.366 178.9402 -61.1425 59.0735 63.217 -176.8657 -56.6497 179.1321 -60.5117 58.698 57.1946 177.5507 -63.2395 -59.0477 61.3084 -179.4819 178.3386 -59.4356 56.303 -60.1113 62.1146 177.8532 56.9324 179.1583 -65.1031 -89.0386 88.7462 149.4005 -32.8148 32.3655 -149.8497 177.7119 -2.4407 -0.1597 179.6877 -177.7013 2.4573 0.1667 -179.6747 0.0028 179.7432 -179.8451 -0.1047 -0.0169 -179.7606 179.825 0.0813 179.8862 0.1496 0.1447 -179.5919 -179.8794 -0.1427 -0.1347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 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11.685757 11.131142 4.641851 6.084699 3.867346 2.470593 11.831157 12.342969 2.812626 1.409318 2.445574 0.000000 7.502505 11.225285 1.399121 9.805350 8.913196 12.142979 11.852706 5.171857 6.660052 4.399215 2.877893 12.124033 13.078509 2.459227 2.459517 1.424635 1.424630 0.000000 2.598058 2.171624 10.859028 1.115128 2.170941 3.074110 2.608652 4.867385 3.994502 6.324544 7.369684 4.011451 4.120261 8.128912 7.888403 9.225611 9.012355 9.647230 0.000000 2.651893 2.128635 10.871051 1.104081 2.150839 2.516859 3.380422 4.901040 4.018589 6.350111 7.390925 2.755994 4.639292 7.878694 8.175657 9.002700 9.266006 9.661605 1.778662 0.000000 2.132348 2.760674 10.526024 2.178844 1.111375 3.815066 3.748362 4.095396 2.713570 5.166156 6.515366 3.796877 4.538161 7.106829 7.463052 8.429880 8.735012 9.187147 3.093270 2.474081 0.000000 2.127588 2.741822 10.606469 2.194980 1.113652 4.179911 2.990367 4.123487 2.710973 5.183303 6.558641 4.769959 3.890184 7.457400 7.218985 8.751200 8.547016 9.259247 2.570577 3.088834 1.799288 0.000000 5.768136 2.105601 14.409019 3.403597 4.551677 1.105391 2.543754 8.182487 6.977493 9.514893 10.733986 2.162007 2.735063 11.323136 11.482351 12.517835 12.663319 13.166100 3.902866 3.596347 4.607240 4.805013 0.000000 5.030473 2.164150 13.264210 2.701877 4.170426 1.120059 2.943459 7.374482 6.414657 8.833129 9.885783 2.189164 3.889399 10.411527 10.572930 11.498142 11.645768 12.095692 2.945876 2.556025 4.451466 4.693556 1.781767 0.000000 3.954609 2.105264 12.444504 2.512944 2.866523 3.399947 1.106271 6.143687 4.895962 7.318475 8.598479 4.615088 2.163896 9.547988 9.075054 10.767081 10.346028 11.151325 2.454831 3.585981 3.557805 2.315017 3.617732 3.790228 0.000000 5.023307 2.163736 13.477283 2.945591 4.003272 2.688711 1.120181 7.346534 6.226164 8.675825 9.854037 4.199943 2.190023 10.708913 10.316413 11.858694 11.502114 12.244969 2.726467 3.721582 4.633959 3.836979 2.655858 2.739072 1.781071 0.000000 2.641358 6.290260 6.397521 4.908533 4.039242 7.367594 6.770763 1.106214 2.163600 2.192260 2.815208 7.666295 8.020695 3.830452 3.207419 4.860989 4.382079 5.108779 4.686049 5.049271 4.621838 4.303494 8.310565 7.385792 6.048413 7.174605 0.000000 2.655062 6.275788 6.353416 4.894329 4.017390 7.153165 7.107084 1.106132 2.162387 2.191635 2.789813 7.091488 8.310529 3.187192 3.791075 4.351555 4.815380 5.066931 4.994352 4.708193 4.228530 4.627930 8.176106 7.233378 6.590476 7.608422 1.775124 0.000000 4.123718 7.611861 6.277784 6.464256 5.151443 8.855856 8.001385 2.180893 2.791802 1.108701 2.167696 9.031578 8.941509 3.418051 2.720262 4.605044 4.108909 4.902134 6.493449 6.756444 5.398920 5.095738 9.698885 9.136994 7.162251 8.644131 2.528514 3.097740 0.000000 4.116378 7.576018 6.273972 6.434850 5.109130 8.657153 8.263232 2.180198 2.766124 1.108767 2.166237 8.527185 9.172336 2.713250 3.419684 4.102528 4.604664 4.898555 6.706072 6.490900 5.035522 5.343399 9.560400 8.998469 7.600733 8.987170 3.097525 2.547106 1.777820 0.000000 2.123710 5.080254 8.378859 4.078891 2.677565 6.172074 5.857387 2.188159 1.115022 2.824221 4.228004 6.078872 6.722420 4.838748 5.301782 6.220663 6.590527 7.004054 4.575256 4.223671 2.469311 3.038767 7.033463 6.627015 5.328027 6.659746 3.096405 2.520542 3.166871 2.569550 0.000000 2.123397 5.112670 8.412688 4.114268 2.722466 6.439056 5.451303 2.190669 1.115111 2.812669 4.238806 6.763715 6.363275 5.286297 4.891266 6.589866 6.274411 7.033482 4.253100 4.625368 3.107929 2.514889 7.206227 6.815179 4.641720 6.168472 2.537710 3.097590 2.584361 3.106160 1.800034 0.000000 4.490102 2.818886 12.382239 2.904700 3.720976 2.204150 4.269382 6.561655 5.607316 7.871114 8.935351 1.105212 5.012219 9.200856 9.905303 10.337261 10.974583 11.190961 3.782266 2.184548 3.388690 4.592660 3.098094 2.575952 4.881160 4.674246 6.935476 6.205069 8.367930 7.754542 5.420609 6.269437 0.000000 5.340393 2.776203 13.644842 3.582773 4.180644 2.181504 3.985280 7.502619 6.289702 8.679020 9.913635 1.103971 4.158193 10.274981 10.910845 11.512217 12.088270 12.384808 4.567482 3.368239 3.650075 4.733857 2.499819 3.105775 4.738241 4.592525 7.946772 7.330397 9.023486 8.458652 5.970027 6.732420 1.786358 0.000000 6.110855 3.472673 14.122541 4.130842 5.169367 2.189251 4.630746 8.292995 7.277416 9.616705 10.702663 1.106298 5.023728 10.983543 11.640054 12.107669 12.711582 12.946986 4.867127 3.624857 4.882676 5.855966 2.504967 2.506163 5.526650 4.838023 8.605403 7.969769 10.060986 9.503160 7.105766 7.836889 1.785002 1.797525 0.000000 6.371465 2.833167 15.161186 4.275575 4.990035 2.941879 2.206071 8.722687 7.351982 9.892876 11.241743 3.980734 1.105096 12.020365 11.903885 13.291190 13.184941 13.855193 4.668721 4.922789 5.094959 4.750608 2.159823 3.666604 3.100813 2.574179 8.825786 8.975016 9.840670 9.945183 7.430798 7.256507 4.863854 3.825567 4.493099 0.000000 5.531640 2.776913 14.205339 3.960432 4.106404 3.603089 2.181890 7.698357 6.232497 8.691306 10.119844 4.425821 1.103990 10.961882 10.801518 12.287520 12.143337 12.854750 4.475780 4.795212 4.126465 3.605211 3.286217 4.493661 2.506987 3.106807 7.892949 8.092918 8.532387 8.683472 6.241253 5.979213 5.061540 4.024002 5.239697 1.785562 0.000000 6.342656 3.476600 14.901858 4.611897 5.064848 4.151287 2.189089 8.534645 7.181416 9.608001 10.962375 5.375086 1.106268 11.913512 11.458632 13.176176 12.762497 13.590230 4.728201 5.527637 5.409988 4.474125 3.642496 4.712577 2.501036 2.511120 8.506810 8.987708 9.369441 9.778409 7.427080 6.835660 6.073046 5.257134 6.042581 1.784325 1.797458 0.000000 5.583006 9.114351 4.618717 7.826943 6.786682 9.948874 10.002133 3.483522 4.621169 2.766213 2.177124 9.623912 11.067602 1.097852 3.422294 2.165243 3.910419 3.446330 8.041156 7.566970 6.700820 7.300205 10.964598 10.114297 9.460954 10.600372 4.158654 3.072335 3.745435 2.512262 4.472986 5.283828 8.669679 9.708534 10.448277 11.731377 10.680786 11.762603 0.000000 5.595376 9.187394 4.618697 7.884673 6.865761 10.365789 9.469909 3.482912 4.661215 2.769694 2.177216 10.686818 10.600244 3.422378 1.097854 3.910838 2.165428 3.446613 7.600766 8.111437 7.361570 6.858260 11.257303 10.409917 8.588041 9.879618 3.074105 4.120964 2.522848 3.750403 5.330345 4.552703 9.962626 10.879714 11.651245 11.517183 10.384600 10.924319 4.336135 0.000000 7.643441 11.240404 2.695867 9.861648 8.975333 12.003611 12.102238 5.447308 6.819976 4.738458 3.459528 11.708185 13.279086 2.176555 3.910493 1.097492 3.443154 2.185847 9.913637 9.529631 9.013455 9.504183 13.060325 12.016274 11.542650 12.577240 5.753538 4.996890 5.552449 4.801455 6.857652 7.433110 10.698601 11.914103 12.454107 13.944561 12.981440 13.938738 2.489293 5.008299 0.000000 7.651951 11.299407 2.695686 9.907139 9.035007 12.352286 11.663701 5.446376 6.846806 4.740108 3.459167 12.599643 12.889900 3.910057 2.176307 3.443218 1.097475 2.185955 9.557677 9.968738 9.516606 9.167086 13.307511 12.266603 10.834957 11.972743 5.021749 5.704282 4.809282 5.553285 7.447360 6.929755 11.774698 12.889969 13.483008 13.763524 12.737305 13.235295 5.007863 2.489046 4.355240 0.000000 9.336031 12.999086 1.015254 11.557906 10.757190 13.798493 13.719078 7.083519 8.578141 6.378319 4.876124 13.668617 14.981795 4.074106 4.563224 2.673909 3.378128 2.108212 11.411768 11.286397 10.975745 11.199623 14.856802 13.689234 13.079773 14.073572 7.053338 6.785482 6.959911 6.729659 8.838955 9.049253 12.672715 13.972087 14.408186 15.704776 14.776628 15.539702 4.778089 5.512590 2.481241 3.707805 0.000000 9.338463 13.019172 1.015221 11.573095 10.776808 13.920751 13.565798 7.082901 8.586357 6.378524 4.875757 13.981953 14.844739 4.562882 4.073758 3.378221 2.673402 2.108108 11.289173 11.436850 11.144117 11.086216 14.943970 13.777440 12.834781 13.860528 6.825570 7.004879 6.734551 6.957082 9.027635 8.887585 13.048709 14.314268 14.773881 15.640340 14.690972 15.291146 5.512369 4.777598 3.707931 2.480749 1.743406 0.000000 1.2009037 0.0873311 0.0848671 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= 216 217 217 217 217 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 9877 LenP2D= 30592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.76D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 216 216 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -770.427186979143 -770.563353346011 -0.136166366867 -770.815258712910 -0.251905366900 -770.816964877650 -0.001706164740 -770.827111493166 -0.010146615516 -770.827686705115 -0.000575211949 -770.827703708231 -0.000017003115 -770.827706343904 -0.000002635673 -770.827681885599 0.000024458305 -770.827682045907 -0.000000160308 -770.827682088653 -0.000000042746 -770.827682124969 -0.000000036316 -770.827682127694 -0.000000002724 -770.827682127840 -0.000000000147 -770.827682127857 -0.000000000017 -770.827682128 15 7.680435679204e+02 -4.267754247472e+03 1.491969560601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01568478e-01 2.07522490e-01 2.30032623e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007010405 -0.028292402 0.014862775 -0.002239484 0.000462912 -0.003472602 0.008471647 0.003387840 -0.002844023 -0.012128500 0.000482824 -0.009767265 0.005598366 0.002972596 0.002751859 0.006101723 -0.011387191 -0.014388725 0.011599103 0.011299800 -0.014536308 0.006570993 -0.000963321 0.000849683 -0.015471421 -0.001952903 0.000143625 -0.002654915 0.002071893 -0.001051044 0.030166379 0.015420975 -0.012319357 0.003003760 -0.012749674 0.003934238 0.010471067 0.007871791 0.005450750 -0.010705705 -0.009959824 -0.003788360 -0.009964749 0.000774538 0.010763097 0.003142553 -0.009932561 -0.015385512 0.004049706 0.011567264 0.014160888 -0.032916297 -0.012658117 0.010205685 -0.003504203 0.001234446 0.013829748 0.002916643 -0.004363947 -0.002591365 0.006167882 0.001748315 -0.009943033 0.006081940 0.012131590 0.001352950 0.003767973 0.007352308 -0.000924343 -0.000015173 0.000872965 0.015357935 -0.009443876 -0.000406099 -0.001942640 -0.002912041 0.000961232 0.014994006 -0.000731460 0.001553324 0.005828990 -0.000438297 -0.004881195 -0.003452600 0.002670239 0.006289324 0.003149635 0.002248676 -0.001092006 -0.006993743 -0.000035051 0.003321160 -0.012686143 0.000407557 0.013191923 0.001906489 -0.005507724 -0.003279978 0.000773613 -0.001721019 0.002194585 -0.005337073 0.005449770 -0.004473405 0.001613827 0.005923463 -0.002835411 0.001694030 -0.000580242 -0.003026860 -0.005206106 0.000980428 0.006950216 0.001338875 0.003868035 -0.000863669 -0.005498400 0.004132644 0.004840404 0.002374734 -0.004965135 -0.004677955 -0.002639112 -0.004763337 0.001194958 0.005460239 -0.003064266 -0.001997153 -0.000152510 -0.003017246 -0.000355509 0.002122591 0.032916297 0.008264861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -770.848467540398 -770.848538405681 -0.000070865283 -770.848538522084 -0.000000116403 -770.848538569055 -0.000000046971 -770.848538596540 -0.000000027485 -770.848538598071 -0.000000001531 -770.848538598133 -0.000000000062 -770.848538598156 -0.000000000023 -770.848538598 8 7.667595940483e+02 -4.218745603886e+03 1.468358381816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747520 -13.999623 -13.978335 -9.940517 -9.930305 -9.926717 -9.912719 -9.911550 -9.907270 -9.891258 -9.890890 -9.890760 -9.889894 -9.889441 -9.889424 -9.882114 -9.877382 -9.875943 -0.917178 -0.830808 -0.825842 -0.754264 -0.708080 -0.679799 -0.678426 -0.661491 -0.652092 -0.623724 -0.587195 -0.552960 -0.545737 -0.542449 -0.527449 -0.509820 -0.496040 -0.465359 -0.464691 -0.432786 -0.429531 -0.416567 -0.408327 -0.403178 -0.392831 -0.388394 -0.376860 -0.374353 -0.367399 -0.360595 -0.358433 -0.343994 -0.334222 -0.330655 -0.326013 -0.319999 -0.312337 -0.308985 -0.304501 -0.300135 -0.290708 -0.287315 -0.283105 -0.277017 -0.274479 -0.254424 -0.250150 -0.211618 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74752 -13.99962 -13.97833 -9.94052 -9.93031 -9.92672 -9.91272 -9.91155 -9.90727 -9.89126 -9.89089 -9.89076 -9.88989 -9.88944 -9.88942 -9.88211 -9.87738 -9.87594 -0.91718 -0.83081 -0.82584 -0.75426 -0.70808 -0.67980 -0.67843 -0.66149 -0.65209 -0.62372 -0.58720 -0.55296 -0.54574 -0.54245 -0.52745 -0.50982 -0.49604 -0.46536 -0.46469 -0.43279 -0.42953 -0.41657 -0.40833 -0.40318 -0.39283 -0.38839 -0.37686 -0.37435 -0.36740 -0.36059 -0.35843 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13239 0.85938 0.94319 0.91902 0.94543 1.27507 1.18970 0.16715 0.43704 0.40556 1.15938 0.83095 0.82661 0.75624 0.88876 0.90607 1.21643 0.05409 0.04957 0.42291 1.15902 0.83143 0.80906 0.75493 1.00680 1.05134 1.09881 0.27712 0.32043 0.38923 1.17433 0.81418 0.73257 0.63898 0.79354 0.93431 0.90741 0.03365 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0.74356 0.53433 0.89639 0.87002 0.86612 0.17233 0.12389 0.21888 1.17444 0.81413 0.76815 0.31764 0.81504 0.88685 0.85237 -0.01915 -0.08465 -0.00498 0.51216 0.27679 0.51594 0.26751 0.51390 0.28710 0.51597 0.30522 0.51816 0.27937 0.51292 0.29882 0.51798 0.27489 0.51263 0.29910 0.51199 0.26592 0.51211 0.26493 0.51346 0.28782 0.51342 0.28996 0.51500 0.30577 0.51507 0.30512 0.51226 0.27564 0.50923 0.26544 0.50960 0.28586 0.51243 0.27981 0.50911 0.26531 0.50959 0.28524 0.51696 0.25819 0.51696 0.25818 0.51570 0.27361 0.51572 0.27364 0.49631 0.20274 0.49633 0.20272 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273941 -0.111018 -0.698173 -0.387921 -0.245349 -0.323709 -0.327063 -0.398227 -0.237961 -0.567530 0.520721 -0.671819 -0.672301 -0.401414 -0.401086 -0.413766 -0.414002 0.480146 0.211046 0.216548 0.199007 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0.000004961 -0.000003293 0.000002961 0.000004739 0.000000120 0.000003494 -0.000009357 -0.000000120 0.000006468 -0.000006810 0.000000103 0.000001013 -0.000011854 -0.000001359 -0.000001943 0.000002608 -0.000000859 0.000004322 0.000006171 0.000000919 -0.000000060 0.000008257 -0.000001342 0.000004014 -0.000003451 -0.000000646 -0.000005590 0.000007942 0.000001951 0.000001906 -0.000006963 0.000001099 -0.000006920 0.000005480 0.000003383 -0.000002772 -0.000006934 0.000002869 -0.000004637 -0.000001474 224.17329999999987 AuxInfo=1/0/N:12,13,6,7,8,10,14,15,16,17,4,9,5,11,18,3,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:44ONNCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;;s1s8;s8;s10;s6;s7;s11;s11;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000033202 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:12,13,6,7,8,10,14,15,16,17,4,9,5,11,18,3,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:44ONNCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;;s1s8;s8;s10;s6;s7;s11;s11;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12430.inp" -scrdir="/scratch/" chk=000033202-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 000033202 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000047 0.083831 0.026035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.501925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.7790533415 232 536 232 69 69 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 44 44 44 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 0 224.17329999999987 AuxInfo=1/0/N:12,13,6,7,8,10,14,15,16,17,4,9,5,11,18,3,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:44ONNCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;;s1s8;s8;s10;s6;s7;s11;s11;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.746136 0.000000 8.806885 12.501742 0.000000 2.417863 1.485528 11.060561 0.000000 1.467928 2.489155 10.236830 1.535303 0.000000 4.834611 1.486310 13.370883 2.485271 3.729879 0.000000 4.461819 1.487603 13.134920 2.473876 3.246312 2.485250 0.000000 2.426952 6.164914 6.523621 4.835468 3.765015 7.227033 6.803051 0.000000 1.466763 4.925073 8.027986 3.759590 2.441213 6.097769 5.543505 1.531554 0.000000 3.827149 7.473874 5.798282 6.236624 4.998162 8.597689 8.051728 1.554255 2.560303 0.000000 4.986636 8.721570 4.277013 7.390884 6.296489 9.766260 9.324048 2.559759 3.918126 1.521903 0.000000 5.111766 2.520813 13.340726 3.158696 4.096561 1.540667 3.815568 7.334209 6.245855 8.635251 9.779104 0.000000 5.673816 2.526323 14.396424 3.802503 4.312464 3.180410 1.540983 7.953586 6.570623 9.072731 10.436341 4.310074 0.000000 5.725570 9.402175 3.740941 8.057336 7.031829 10.308858 10.171863 3.409561 4.751589 2.562690 1.418490 10.132868 11.295057 0.000000 5.732140 9.441648 3.741016 8.088556 7.074431 10.535746 9.882917 3.409039 4.773236 2.564653 1.418451 10.711475 11.041543 2.423149 0.000000 6.942948 10.624907 2.456259 9.235036 8.304758 11.479766 11.390854 4.642342 6.067633 3.866115 2.470801 11.305095 12.572368 1.409228 2.813044 0.000000 6.948344 10.660130 2.456025 9.262475 8.341146 11.685757 11.131142 4.641851 6.084700 3.867346 2.470594 11.831157 12.342970 2.812626 1.409318 2.445574 0.000000 7.502505 11.225285 1.399121 9.805350 8.913197 12.142979 11.852706 5.171857 6.660053 4.399216 2.877894 12.124033 13.078509 2.459228 2.459517 1.424635 1.424630 0.000000 2.598058 2.171623 10.859028 1.115127 2.170941 3.074109 2.608652 4.867385 3.994502 6.324545 7.369684 4.011450 4.120261 8.128913 7.888403 9.225612 9.012355 9.647231 0.000000 2.651892 2.128635 10.871051 1.104081 2.150839 2.516859 3.380422 4.901040 4.018588 6.350111 7.390925 2.755994 4.639292 7.878694 8.175656 9.002700 9.266006 9.661605 1.778662 0.000000 2.132348 2.760674 10.526025 2.178844 1.111375 3.815066 3.748362 4.095396 2.713570 5.166157 6.515367 3.796877 4.538161 7.106830 7.463052 8.429881 8.735013 9.187147 3.093270 2.474081 0.000000 2.127588 2.741822 10.606469 2.194980 1.113651 4.179911 2.990367 4.123487 2.710973 5.183302 6.558640 4.769959 3.890184 7.457400 7.218984 8.751200 8.547016 9.259247 2.570577 3.088834 1.799288 0.000000 5.768136 2.105601 14.409020 3.403597 4.551677 1.105391 2.543755 8.182487 6.977493 9.514893 10.733986 2.162007 2.735062 11.323136 11.482351 12.517836 12.663319 13.166101 3.902866 3.596347 4.607239 4.805013 0.000000 5.030474 2.164151 13.264211 2.701877 4.170427 1.120059 2.943460 7.374483 6.414658 8.833130 9.885784 2.189164 3.889399 10.411528 10.572930 11.498143 11.645768 12.095693 2.945876 2.556025 4.451467 4.693557 1.781767 0.000000 3.954608 2.105263 12.444504 2.512944 2.866523 3.399947 1.106271 6.143687 4.895962 7.318475 8.598479 4.615088 2.163897 9.547988 9.075053 10.767081 10.346028 11.151325 2.454831 3.585981 3.557805 2.315017 3.617732 3.790228 0.000000 5.023307 2.163736 13.477284 2.945591 4.003272 2.688711 1.120181 7.346534 6.226164 8.675825 9.854037 4.199943 2.190023 10.708913 10.316413 11.858695 11.502115 12.244970 2.726467 3.721583 4.633959 3.836979 2.655859 2.739072 1.781071 0.000000 2.641358 6.290260 6.397521 4.908533 4.039243 7.367594 6.770764 1.106214 2.163601 2.192261 2.815208 7.666296 8.020696 3.830452 3.207418 4.860989 4.382079 5.108779 4.686050 5.049271 4.621838 4.303494 8.310565 7.385792 6.048414 7.174606 0.000000 2.655062 6.275787 6.353417 4.894329 4.017390 7.153164 7.107083 1.106132 2.162386 2.191636 2.789814 7.091488 8.310529 3.187193 3.791076 4.351556 4.815381 5.066932 4.994352 4.708193 4.228530 4.627929 8.176105 7.233378 6.590476 7.608422 1.775124 0.000000 4.123718 7.611861 6.277784 6.464256 5.151443 8.855856 8.001386 2.180893 2.791803 1.108701 2.167696 9.031578 8.941510 3.418051 2.720262 4.605044 4.108910 4.902134 6.493450 6.756445 5.398921 5.095738 9.698885 9.136995 7.162251 8.644131 2.528515 3.097741 0.000000 4.116378 7.576018 6.273973 6.434850 5.109130 8.657152 8.263231 2.180198 2.766123 1.108767 2.166237 8.527185 9.172336 2.713251 3.419685 4.102528 4.604665 4.898556 6.706072 6.490899 5.035522 5.343399 9.560399 8.998469 7.600733 8.987170 3.097525 2.547106 1.777821 0.000000 2.123710 5.080254 8.378860 4.078891 2.677565 6.172074 5.857387 2.188159 1.115022 2.824221 4.228004 6.078872 6.722421 4.838748 5.301782 6.220664 6.590528 7.004054 4.575257 4.223671 2.469311 3.038767 7.033463 6.627015 5.328027 6.659747 3.096406 2.520542 3.166871 2.569549 0.000000 2.123397 5.112669 8.412688 4.114268 2.722466 6.439056 5.451303 2.190669 1.115111 2.812669 4.238806 6.763715 6.363276 5.286297 4.891266 6.589867 6.274411 7.033483 4.253100 4.625367 3.107929 2.514888 7.206227 6.815180 4.641720 6.168472 2.537710 3.097589 2.584362 3.106159 1.800034 0.000000 4.490102 2.818887 12.382239 2.904700 3.720977 2.204151 4.269382 6.561655 5.607316 7.871115 8.935352 1.105212 5.012220 9.200856 9.905303 10.337262 10.974584 11.190961 3.782266 2.184548 3.388689 4.592661 3.098095 2.575953 4.881160 4.674247 6.935476 6.205069 8.367931 7.754541 5.420610 6.269437 0.000000 5.340393 2.776204 13.644842 3.582774 4.180644 2.181504 3.985280 7.502619 6.289702 8.679020 9.913635 1.103971 4.158193 10.274981 10.910845 11.512217 12.088270 12.384808 4.567482 3.368239 3.650075 4.733858 2.499819 3.105776 4.738241 4.592525 7.946772 7.330397 9.023486 8.458652 5.970027 6.732419 1.786358 0.000000 6.110855 3.472673 14.122542 4.130842 5.169367 2.189251 4.630746 8.292995 7.277416 9.616705 10.702663 1.106297 5.023727 10.983544 11.640054 12.107669 12.711582 12.946986 4.867126 3.624857 4.882675 5.855966 2.504966 2.506163 5.526650 4.838023 8.605404 7.969769 10.060986 9.503159 7.105766 7.836889 1.785002 1.797525 0.000000 6.371465 2.833168 15.161187 4.275576 4.990035 2.941879 2.206072 8.722688 7.351982 9.892877 11.241743 3.980734 1.105096 12.020366 11.903885 13.291191 13.184942 13.855193 4.668721 4.922789 5.094960 4.750609 2.159823 3.666604 3.100814 2.574179 8.825787 8.975016 9.840671 9.945183 7.430799 7.256507 4.863855 3.825568 4.493099 0.000000 5.531640 2.776913 14.205339 3.960432 4.106404 3.603089 2.181890 7.698357 6.232496 8.691306 10.119844 4.425821 1.103990 10.961882 10.801518 12.287520 12.143337 12.854750 4.475780 4.795212 4.126465 3.605211 3.286217 4.493662 2.506986 3.106806 7.892950 8.092918 8.532387 8.683472 6.241253 5.979213 5.061540 4.024003 5.239697 1.785563 0.000000 6.342657 3.476600 14.901859 4.611897 5.064848 4.151287 2.189089 8.534645 7.181416 9.608002 10.962375 5.375086 1.106268 11.913512 11.458633 13.176177 12.762498 13.590230 4.728201 5.527637 5.409988 4.474125 3.642496 4.712577 2.501037 2.511120 8.506811 8.987708 9.369441 9.778409 7.427080 6.835660 6.073046 5.257134 6.042580 1.784324 1.797458 0.000000 5.583006 9.114351 4.618717 7.826942 6.786682 9.948874 10.002132 3.483522 4.621168 2.766213 2.177123 9.623912 11.067602 1.097852 3.422293 2.165244 3.910420 3.446330 8.041156 7.566970 6.700820 7.300204 10.964598 10.114298 9.460953 10.600372 4.158654 3.072335 3.745435 2.512262 4.472985 5.283828 8.669679 9.708533 10.448277 11.731377 10.680785 11.762603 0.000000 5.595377 9.187394 4.618697 7.884673 6.865761 10.365789 9.469910 3.482912 4.661215 2.769694 2.177215 10.686818 10.600244 3.422378 1.097854 3.910837 2.165427 3.446613 7.600767 8.111437 7.361570 6.858260 11.257304 10.409918 8.588041 9.879619 3.074105 4.120964 2.522848 3.750403 5.330346 4.552703 9.962627 10.879714 11.651245 11.517184 10.384600 10.924320 4.336135 0.000000 7.643441 11.240404 2.695867 9.861649 8.975334 12.003611 12.102238 5.447308 6.819977 4.738458 3.459529 11.708185 13.279087 2.176555 3.910493 1.097492 3.443155 2.185847 9.913637 9.529631 9.013455 9.504183 13.060325 12.016274 11.542650 12.577241 5.753538 4.996891 5.552450 4.801456 6.857652 7.433110 10.698601 11.914103 12.454107 13.944562 12.981440 13.938738 2.489294 5.008299 0.000000 7.651951 11.299406 2.695686 9.907139 9.035007 12.352286 11.663701 5.446376 6.846806 4.740108 3.459167 12.599643 12.889901 3.910057 2.176307 3.443218 1.097474 2.185955 9.557678 9.968738 9.516606 9.167085 13.307512 12.266603 10.834957 11.972743 5.021748 5.704283 4.809281 5.553285 7.447360 6.929755 11.774699 12.889969 13.483008 13.763524 12.737304 13.235295 5.007863 2.489045 4.355240 0.000000 9.336031 12.999086 1.015254 11.557906 10.757190 13.798493 13.719078 7.083519 8.578141 6.378319 4.876124 13.668617 14.981796 4.074106 4.563224 2.673909 3.378128 2.108212 11.411768 11.286397 10.975745 11.199622 14.856802 13.689234 13.079772 14.073573 7.053338 6.785482 6.959911 6.729659 8.838955 9.049253 12.672715 13.972087 14.408187 15.704776 14.776628 15.539703 4.778090 5.512589 2.481240 3.707805 0.000000 9.338463 13.019171 1.015221 11.573095 10.776808 13.920751 13.565798 7.082901 8.586357 6.378524 4.875756 13.981953 14.844739 4.562881 4.073758 3.378220 2.673402 2.108108 11.289173 11.436850 11.144117 11.086215 14.943970 13.777441 12.834781 13.860528 6.825570 7.004880 6.734551 6.957082 9.027635 8.887585 13.048710 14.314268 14.773881 15.640340 14.690972 15.291147 5.512369 4.777597 3.707931 2.480749 1.743406 0.000000 C15H26N2O 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 0 224.17329999999987 AuxInfo=1/0/N:12,13,6,7,8,10,14,15,16,17,4,9,5,11,18,3,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:44ONNCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;;s1s8;s8;s10;s6;s7;s11;s11;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2009036 0.0873311 0.0848671 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= 12880 NPrTT= 64002 LenC2= 9877 LenP2D= 30592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.76D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 217 217 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -770.475524713759 -770.600107968839 -0.124583255079 -770.834739121894 -0.234631153056 -770.834844632629 -0.000105510734 -770.847911058524 -0.013066425895 -770.848508377834 -0.000597319311 -770.848530408721 -0.000022030887 -770.848534426270 -0.000004017548 -770.848451235139 0.000083191131 -770.848451472791 -0.000000237652 -770.848451483359 -0.000000010568 -770.848451538685 -0.000000055325 -770.848451541171 -0.000000002487 -770.848451541317 -0.000000000145 -770.848451541350 -0.000000000034 -770.848451541358 -0.000000000008 -770.848451541 16 7.667601377489e+02 -4.218746413537e+03 1.468358770905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607343. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.08D+02 1.14D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 8.74D+01 2.22D+00. 132 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.30D-01 9.12D-02. 132 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.57D-05 1.43D-03. 61 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.09D-09 8.41D-06. 4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.49D-13 5.95D-08. 1 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.24D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 594 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.288 -14.172 168.858 23.171 10.278 140.852 353.323 -31.330 300.162 55.649 30.931 247.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2626.600S Tue May 2 21:22:48 2017 -18.74752 -13.99962 -13.97829 -9.94051 -9.93031 -9.92672 -9.91271 -9.91155 -9.90726 -9.89125 -9.89088 -9.89075 -9.88989 -9.88943 -9.88942 -9.88211 -9.87738 -9.87595 -0.91718 -0.83080 -0.82583 -0.75425 -0.70807 -0.67980 -0.67842 -0.66149 -0.65209 -0.62372 -0.58719 -0.55296 -0.54574 -0.54245 -0.52745 -0.50982 -0.49604 -0.46535 -0.46467 -0.43278 -0.42953 -0.41656 -0.40832 -0.40317 -0.39283 -0.38839 -0.37686 -0.37435 -0.36739 -0.36060 -0.35843 -0.34399 -0.33422 -0.33065 -0.32601 -0.32000 -0.31234 -0.30898 -0.30450 -0.30013 -0.29071 -0.28731 -0.28310 -0.27702 -0.27448 -0.25442 -0.25015 -0.21162 -0.19213 -0.15986 -0.15205 -0.02403 -0.00478 0.05840 0.06348 0.08933 0.09176 0.09384 0.09903 0.10167 0.11018 0.11141 0.11333 0.12504 0.12752 0.12781 0.13846 0.14251 0.14901 0.15156 0.15703 0.16062 0.16529 0.16750 0.17199 0.17338 0.17817 0.17861 0.18283 0.18944 0.19183 0.19356 0.19624 0.20318 0.20887 0.21139 0.21590 0.22119 0.22973 0.23505 0.24497 0.24632 0.24869 0.26038 0.27328 0.27861 0.28095 0.28930 0.29249 0.29931 0.30663 0.30916 0.31055 0.31886 0.32184 0.32671 0.33570 0.33852 0.34636 0.35580 0.36301 0.37083 0.37522 0.38256 0.38600 0.39140 0.40122 0.40653 0.40899 0.41426 0.42292 0.43548 0.44276 0.44606 0.45289 0.45450 0.45967 0.46543 0.47135 0.48291 0.49258 0.50104 0.50397 0.50929 0.53780 0.54327 0.55772 0.59503 0.60594 0.62140 0.64729 0.66290 0.68968 0.69700 0.72799 0.76912 0.77157 0.79229 0.80944 0.82093 0.85923 0.87241 0.88114 0.89599 0.90823 0.91239 0.91922 0.93298 0.94370 0.95759 0.96008 0.97069 0.97445 0.98130 1.00122 1.01294 1.02341 1.05473 1.05701 1.07259 1.07623 1.08234 1.08676 1.09425 1.10994 1.11620 1.12218 1.12793 1.13754 1.16530 1.16831 1.19265 1.19505 1.20329 1.22319 1.24521 1.26755 1.30315 1.36033 1.37157 1.38463 1.41932 1.43720 1.49570 1.51769 1.77593 22.32875 22.50128 22.51623 22.54742 22.56079 22.56628 22.59134 22.62382 22.63947 22.64975 22.65362 22.67734 22.69088 22.71799 22.79615 31.50049 31.54582 41.55406 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273945 -0.110846 -0.698154 -0.387889 -0.245324 -0.323757 -0.327141 -0.398215 -0.238086 -0.567503 0.520740 -0.671910 -0.672251 -0.401487 -0.400943 -0.413753 -0.414066 0.480135 0.211044 0.216535 0.198998 0.178806 0.202458 0.188261 0.207132 0.188268 0.222084 0.222941 0.198709 0.196608 0.179257 0.179840 0.212132 0.225339 0.204562 0.207761 0.225549 0.205172 0.224838 0.224857 0.210692 0.210664 0.300942 0.300944 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.273945 -0.110846 -0.096268 0.039690 0.132480 0.066962 0.068259 0.046810 0.121012 -0.172186 0.520740 -0.029877 -0.033768 -0.176650 -0.176086 -0.203061 -0.203402 0.480135 0.00000 -5.13164421e-01 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295.2757 313.9127 337.3490 359.0957 371.2471 391.9548 409.0456 412.5100 438.0706 476.0809 490.9393 515.6106 549.9860 639.4400 725.1015 744.1455 761.8695 769.9595 792.4347 794.5216 804.6929 815.8989 822.3450 833.9006 858.1625 913.2368 926.8126 933.9886 950.8671 988.2447 1000.2798 1010.3227 1031.9649 1039.9004 1059.0396 1064.4251 1066.9189 1075.3023 1079.4128 1084.4654 1101.5724 1122.7878 1132.2114 1155.3383 1171.5089 1187.0649 1206.8590 1219.1570 1230.6359 1255.5194 1257.7768 1271.9948 1276.1707 1287.4277 1289.8509 1309.8802 1318.6897 1319.5431 1333.6403 1360.6215 1362.1123 1371.8919 1384.9754 1385.5761 1386.8107 1407.3572 1432.4775 1460.9819 1462.2834 1468.1591 1470.0726 1471.9590 1477.9449 1482.3554 1485.8901 1487.9127 1491.0366 1493.4661 1519.6140 1582.8602 1632.9853 1644.5025 2849.0224 2858.4404 2898.0765 2910.5895 2922.7840 2944.0633 2967.5007 2980.0685 2981.7580 2983.2109 3001.6088 3016.3166 3020.8022 3031.5679 3058.1081 3066.5986 3074.6350 3076.0868 3090.6853 3090.8894 3104.4271 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