Gaussian 09 GINC-KIMIK2032 CBGUSER 000047441 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28785.inp" -scrdir="/scratch/" chk=000047441.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 000047441 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 4 5 6 27 8 30 5 6 22 7 23 8 24 9 10 9 25 11 12 14 13 26 13 15 28 16 29 17 31 17 18 19 20 32 21 33 21 34 35 1.4321 1.4352 1.4266 0.9723 1.4284 0.9721 1.5104 1.4989 1.0808 1.5121 1.086 1.5393 1.0966 1.4165 1.4248 1.5191 1.0973 1.3977 1.4156 1.4126 1.3905 1.087 1.3998 1.4054 1.0883 1.4065 1.0898 1.4027 1.0905 1.4086 1.4053 1.4052 1.3951 1.0881 1.3949 1.0881 1.3909 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 7 7 12 9 9 13 10 10 13 11 11 12 10 10 16 12 12 17 14 14 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 30 6 22 6 22 22 7 23 7 23 23 4 8 24 8 24 24 9 10 10 6 9 25 9 25 25 8 11 11 12 14 14 13 26 26 13 15 15 12 28 28 16 29 29 17 31 31 17 18 18 16 19 19 20 32 32 21 33 33 21 34 34 20 35 35 107.5625 108.4822 116.4855 118.4754 118.6884 119.089 114.4621 117.0371 117.2254 118.5177 115.4366 117.2968 110.0743 110.0492 107.0991 111.8688 108.1049 109.5071 118.652 122.3527 118.9953 108.6852 110.228 107.1716 113.4307 108.3581 108.7642 120.3858 120.4123 119.1906 119.6761 122.6722 117.6516 120.3066 120.4997 119.1932 119.7932 120.1157 120.0911 120.794 118.5593 120.6464 122.3667 119.5848 118.0481 121.5823 119.3274 119.0903 119.2159 121.5658 119.2183 119.0673 121.5489 119.3838 120.7786 120.5023 118.719 120.7089 120.5261 118.7649 119.9629 119.9802 120.0569 119.9474 119.9888 120.0637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 30 30 30 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 4 4 23 23 2 2 2 4 4 4 24 24 24 5 5 10 10 5 5 9 9 3 3 6 6 25 25 7 7 8 8 7 7 14 14 7 7 12 12 9 9 26 26 10 10 15 15 10 10 13 13 10 10 29 29 12 12 31 31 14 14 18 18 14 14 17 17 15 15 16 16 16 16 32 32 17 17 33 33 18 18 34 34 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 8 24 6 9 25 7 23 7 23 2 8 24 2 8 24 2 8 24 9 10 9 10 9 10 3 9 25 3 9 25 3 9 25 8 11 8 11 12 14 12 14 7 11 7 11 7 11 13 26 13 26 13 15 13 15 16 29 16 29 12 28 12 28 11 28 11 28 17 31 17 31 17 18 17 18 16 19 16 19 15 19 15 19 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 177.3519 -58.9013 60.0567 162.153 37.265 -80.9432 0.6902 147.4502 -146.9402 -0.1802 22.4459 -100.2363 139.1143 89.094 -33.5882 -154.2376 -121.8357 115.4821 -5.1673 84.2842 -95.7084 17.7167 -162.2759 -128.4319 51.5755 163.5761 -73.443 47.4339 -73.7275 49.2535 170.1303 46.1027 169.0837 -70.0395 -0.6055 178.1617 179.3874 -1.8454 -178.7405 1.3426 1.2668 -178.65 88.7663 -90.0159 -33.3609 147.8568 -154.0087 27.2091 1.267 -178.988 -179.9511 -0.2061 -0.1185 179.8187 179.8025 -0.2603 -179.8957 0.3208 0.1859 -179.5976 -0.0835 179.7088 -179.8319 -0.0396 -0.4874 179.7246 179.5754 -0.2126 0.1809 -179.9117 -179.8821 0.0254 -0.0239 179.9887 179.7628 -0.2247 -0.0133 179.957 -179.9209 0.0493 -0.0651 179.9641 179.9227 -0.0481 -179.9951 0.0066 0.0174 -179.9808 -179.9217 0.0444 0.0484 -179.9855 0.0142 -179.9989 -179.9876 -0.0006 -0.017 179.9784 -179.9837 0.0117 -0.0145 179.9901 179.9986 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10502 LenP2D= 34485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00786 0.00971 0.01190 0.01315 0.01472 0.01758 0.01879 0.01931 0.01964 0.01977 0.01999 0.02005 0.02019 0.02026 0.02037 0.02086 0.02088 0.02089 0.02130 0.02142 0.02168 0.02170 0.02174 0.02188 0.02314 0.02580 0.04233 0.04650 0.05307 0.06537 0.06739 0.08022 0.10493 0.12736 0.13908 0.15300 0.15592 0.15987 0.15999 0.16000 0.16000 0.16000 0.16001 0.16008 0.16062 0.16162 0.16980 0.17070 0.19024 0.22000 0.22464 0.22555 0.22924 0.23281 0.23886 0.24117 0.24536 0.24854 0.24987 0.25426 0.27025 0.29053 0.29243 0.30343 0.31915 0.32852 0.34024 0.34193 0.34764 0.34855 0.35017 0.35033 0.35058 0.35171 0.35268 0.35274 0.35369 0.36016 0.37437 0.39052 0.40284 0.40670 0.41161 0.41582 0.41612 0.42607 0.43658 0.44101 0.44616 0.44701 0.44884 0.45291 0.45769 0.45976 0.46653 0.50442 0.52934 0.53055 RFO step: Lambda=-2.24206238D-07. 1 2 3 0.00142180 0.00000158 0.00000000 0.00000204 0.00000131 0.00000131 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 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 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 2.84317 2.89880 2.77050 1.87397 2.81739 1.87253 2.82900 2.89356 2.07182 2.81656 2.07259 2.92380 2.09738 2.64717 2.73757 2.86836 2.10078 2.71589 2.76201 2.67907 2.62517 2.07340 2.72015 2.67652 2.07135 2.67723 2.06988 2.67454 2.07379 2.75845 2.72401 2.72382 2.62889 2.07204 2.62875 2.07225 2.72045 2.07007 2.07021 1.88963 1.89705 2.06393 1.96236 2.09263 2.06162 2.01476 2.00087 1.96960 2.09055 2.05935 2.05600 1.89368 1.96273 1.93664 1.94795 1.88054 1.84070 2.07687 2.10511 2.10077 1.80545 1.93641 1.89553 2.01463 1.90225 1.90489 2.10773 2.09798 2.07586 2.07395 2.14043 2.06877 2.11129 2.07398 2.09792 2.07583 2.08774 2.11946 2.10592 2.10445 2.07274 2.12669 2.09071 2.06550 2.12406 2.07690 2.08221 2.08469 2.12740 2.07109 2.07417 2.13417 2.07480 2.10968 2.07170 2.10180 2.10823 2.07246 2.10250 2.10161 2.09834 2.08323 2.10095 2.09897 2.08326 2.92418 -1.19564 0.86139 2.80047 0.63014 -1.46353 -0.09175 2.62887 -2.71590 0.00472 0.52541 -1.64676 2.62346 1.77417 -0.39799 -2.41096 -1.87160 2.23941 0.22645 1.45435 -1.65558 0.27414 -2.83580 -2.44727 0.72598 2.75373 -1.41099 0.73933 -1.39650 0.72196 2.87228 0.64079 2.75925 -1.37362 0.07686 -3.12629 -3.09631 -0.01627 -3.13647 0.01482 0.03721 -3.09469 1.45094 -1.62987 -0.59525 2.60713 -2.74417 0.45821 -0.01173 3.12880 3.06943 -0.07323 -0.03095 3.12909 3.10135 -0.02179 -3.13156 0.03626 0.01970 -3.09567 0.01772 -3.13672 -3.12280 0.00595 0.00395 -3.12503 3.12674 -0.00223 0.00667 3.14126 -3.11599 0.01859 -0.00242 3.14126 3.11332 -0.02619 0.01076 -3.14109 -3.12380 0.00754 -0.01305 3.13844 3.12652 -0.00517 -3.13856 0.00449 0.00511 -3.13503 -3.12949 0.01005 0.00184 3.14139 -0.00162 3.14154 3.13849 -0.00154 0.00170 3.14102 -3.13780 0.00151 -0.00187 -3.14121 3.13817 -0.00117 0.00018 -0.00001 0.00001 -0.00002 0.00007 0.00000 0.00000 -0.00006 -0.00003 0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00005 -0.00006 0.00001 -0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00049 -0.00050 0.00034 0.00009 0.00007 0.00003 -0.00021 0.00006 -0.00004 0.00012 0.00006 0.00017 -0.00013 -0.00016 0.00004 -0.00013 -0.00007 0.00032 0.00002 -0.00009 -0.00019 -0.00001 0.00016 -0.00010 0.00002 -0.00004 0.00002 -0.00004 0.00003 0.00004 0.00007 0.00006 -0.00013 0.00002 -0.00012 0.00002 0.00016 -0.00001 -0.00001 -0.00009 0.00016 -0.00015 -0.00011 0.00013 0.00011 0.00006 0.00045 0.00026 0.00014 -0.00002 -0.00050 0.00004 0.00010 -0.00008 0.00018 -0.00003 -0.00023 0.00002 -0.00012 0.00010 0.00000 -0.00002 -0.00003 0.00023 -0.00006 -0.00012 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0.00016 0.00005 -0.00018 -0.00009 -0.00019 -0.00009 0.00006 0.00005 0.00007 0.00006 0.00016 0.00017 0.00006 0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00044 -0.00029 -0.00011 -0.00010 0.00012 -0.00002 0.00015 -0.00034 -0.00005 0.00009 0.00001 -0.00002 0.00006 0.00000 0.00004 0.00004 -0.00004 0.00000 -0.00013 0.00009 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00003 0.00004 -0.00003 -0.00014 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00026 -0.00004 -0.00020 -0.00019 -0.00005 0.00016 0.00021 0.00009 0.00012 0.00004 -0.00005 -0.00015 -0.00010 -0.00024 0.00007 -0.00001 0.00002 0.00028 -0.00009 0.00011 -0.00001 0.00012 -0.00007 -0.00004 0.00003 -0.00016 0.00011 0.00004 -0.00004 0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00002 0.00005 -0.00007 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00006 0.00008 -0.00002 0.00001 -0.00005 0.00004 0.00004 -0.00008 0.00004 -0.00005 0.00008 -0.00003 -0.00005 0.00009 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00187 -0.00212 -0.00187 -0.00074 -0.00082 -0.00088 0.00052 0.00007 -0.00022 -0.00067 -0.00062 -0.00024 -0.00058 -0.00102 -0.00064 -0.00098 -0.00031 0.00006 -0.00027 0.00039 0.00006 0.00010 -0.00023 0.00052 0.00019 0.00053 0.00054 0.00058 0.00022 0.00023 0.00027 0.00039 0.00041 0.00045 -0.00055 -0.00048 -0.00022 -0.00015 0.00031 0.00040 -0.00002 0.00007 0.00053 0.00046 0.00041 0.00033 0.00050 0.00043 0.00023 0.00003 0.00031 0.00011 0.00010 -0.00001 0.00002 -0.00009 -0.00015 0.00005 -0.00006 0.00014 -0.00014 -0.00015 0.00006 0.00005 -0.00002 -0.00001 0.00009 0.00010 0.00019 0.00000 0.00008 -0.00011 0.00013 0.00011 -0.00008 -0.00009 -0.00013 -0.00011 0.00006 0.00008 -0.00003 -0.00005 -0.00002 -0.00004 0.00003 0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00005 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00005 -0.00005 -0.00007 -0.00007 0.00093 -0.00079 0.00024 -0.00001 0.00019 0.00001 -0.00006 -0.00027 -0.00009 0.00020 0.00007 0.00014 -0.00007 -0.00016 0.00008 -0.00009 -0.00011 0.00032 -0.00010 0.00000 -0.00018 -0.00002 0.00012 -0.00006 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00010 0.00006 0.00005 -0.00009 0.00000 -0.00010 0.00000 0.00013 -0.00001 -0.00001 -0.00034 0.00012 -0.00035 -0.00030 0.00008 0.00027 0.00027 0.00054 0.00037 0.00017 -0.00007 -0.00065 -0.00007 -0.00013 0.00000 0.00017 -0.00001 0.00005 -0.00007 -0.00001 0.00009 0.00012 -0.00009 -0.00007 0.00026 -0.00022 -0.00002 0.00037 -0.00005 -0.00033 -0.00006 0.00004 0.00002 -0.00006 -0.00018 0.00023 0.00002 0.00002 -0.00004 0.00004 0.00023 -0.00028 -0.00004 -0.00001 0.00004 -0.00003 0.00007 -0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00017 0.00018 0.00000 -0.00016 0.00016 0.00000 0.00020 -0.00019 -0.00001 0.00019 -0.00019 -0.00493 -0.00485 -0.00487 -0.00150 -0.00184 -0.00172 0.00152 -0.00005 0.00014 -0.00143 0.00024 0.00034 0.00019 -0.00050 -0.00040 -0.00054 0.00085 0.00095 0.00080 -0.00014 -0.00051 -0.00107 -0.00143 0.00036 0.00000 -0.00118 -0.00106 -0.00106 -0.00124 -0.00112 -0.00112 -0.00113 -0.00101 -0.00102 -0.00048 -0.00072 -0.00012 -0.00036 0.00085 0.00107 0.00049 0.00070 0.00189 0.00211 0.00162 0.00185 0.00173 0.00196 0.00001 -0.00018 -0.00020 -0.00039 -0.00028 -0.00018 -0.00048 -0.00038 -0.00004 0.00020 0.00017 0.00041 0.00020 0.00015 0.00039 0.00035 -0.00006 -0.00002 -0.00016 -0.00012 0.00030 0.00008 0.00040 0.00019 0.00012 0.00012 -0.00011 -0.00011 0.00000 -0.00008 0.00022 0.00014 -0.00021 -0.00014 -0.00021 -0.00013 0.00009 0.00010 0.00008 0.00009 0.00015 0.00016 0.00008 0.00008 0.00002 0.00003 0.00002 0.00002 0.00003 0.00001 0.00003 0.00000 -0.00008 -0.00006 -0.00009 -0.00006 2.84410 2.89800 2.77073 1.87396 2.81759 1.87254 2.82894 2.89328 2.07173 2.81677 2.07266 2.92394 2.09730 2.64701 2.73765 2.86827 2.10067 2.71621 2.76191 2.67907 2.62499 2.07338 2.72028 2.67646 2.07136 2.67722 2.06987 2.67454 2.07380 2.75835 2.72407 2.72387 2.62880 2.07204 2.62865 2.07225 2.72059 2.07005 2.07020 1.88929 1.89717 2.06358 1.96206 2.09271 2.06189 2.01503 2.00141 1.96997 2.09072 2.05927 2.05535 1.89361 1.96260 1.93664 1.94812 1.88053 1.84075 2.07679 2.10511 2.10086 1.80557 1.93632 1.89546 2.01489 1.90203 1.90487 2.10810 2.09793 2.07554 2.07389 2.14047 2.06879 2.11123 2.07380 2.09815 2.07585 2.08776 2.11942 2.10596 2.10468 2.07247 2.12665 2.09070 2.06554 2.12403 2.07697 2.08217 2.08469 2.12739 2.07110 2.07420 2.13413 2.07481 2.10968 2.07153 2.10198 2.10823 2.07230 2.10266 2.10160 2.09854 2.08304 2.10094 2.09917 2.08308 2.91925 -1.20049 0.85652 2.79898 0.62830 -1.46524 -0.09024 2.62882 -2.71577 0.00328 0.52565 -1.64642 2.62366 1.77368 -0.39839 -2.41150 -1.87075 2.24036 0.22725 1.45421 -1.65609 0.27307 -2.83723 -2.44691 0.72597 2.75255 -1.41205 0.73826 -1.39774 0.72084 2.87116 0.63966 2.75824 -1.37463 0.07638 -3.12700 -3.09643 -0.01663 -3.13561 0.01588 0.03770 -3.09399 1.45283 -1.62776 -0.59363 2.60897 -2.74244 0.46017 -0.01172 3.12862 3.06923 -0.07362 -0.03123 3.12891 3.10087 -0.02217 -3.13160 0.03645 0.01987 -3.09527 0.01792 -3.13656 -3.12241 0.00630 0.00390 -3.12504 3.12659 -0.00235 0.00697 3.14134 -3.11559 0.01878 -0.00229 3.14138 3.11321 -0.02630 0.01076 -3.14116 -3.12359 0.00768 -0.01326 3.13830 3.12632 -0.00530 -3.13847 0.00459 0.00519 -3.13494 -3.12934 0.01021 0.00192 3.14147 -0.00160 3.14157 3.13850 -0.00152 0.00173 3.14103 -3.13778 0.00152 -0.00195 -3.14127 3.13808 -0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000021 0.009685 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.495288e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 4 5 6 27 8 30 5 6 22 7 23 8 24 9 10 9 25 11 12 14 13 26 13 15 28 16 29 17 31 17 18 19 20 32 21 33 21 34 35 1.5045 1.534 1.4661 0.9917 1.4909 0.9909 1.497 1.5312 1.0964 1.4905 1.0968 1.5472 1.1099 1.4008 1.4487 1.5179 1.1117 1.4372 1.4616 1.4177 1.3892 1.0972 1.4394 1.4164 1.0961 1.4167 1.0953 1.4153 1.0974 1.4597 1.4415 1.4414 1.3911 1.0965 1.3911 1.0966 1.4396 1.0954 1.0955 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 7 7 12 9 9 13 10 10 13 11 11 12 10 10 16 12 12 17 14 14 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 30 6 22 6 22 22 7 23 7 23 23 4 8 24 8 24 24 9 10 10 6 9 25 9 25 25 8 11 11 12 14 14 13 26 26 13 15 15 12 28 28 16 29 29 17 31 31 17 18 18 16 19 19 20 32 32 21 33 33 21 34 34 20 35 35 108.2678 108.6927 118.2545 112.4347 119.8987 118.122 115.4372 114.6412 112.8497 119.7794 117.9918 117.8001 108.4996 112.4561 110.9613 111.6094 107.747 105.4644 118.9956 120.6141 120.3652 103.4445 110.9482 108.6061 115.4296 108.9906 109.1422 120.764 120.2056 118.9383 118.8284 122.6378 118.5316 120.968 118.8301 120.2019 118.9365 119.6187 121.4361 120.6603 120.5763 118.7593 121.8501 119.7888 118.3446 121.6995 118.9976 119.3017 119.4441 121.891 118.6648 118.8414 122.2789 118.8771 120.876 118.6997 120.4243 120.7927 118.743 120.4643 120.4133 120.2262 119.3604 120.3753 120.2623 119.3622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 30 30 30 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 4 4 23 23 2 2 2 4 4 4 24 24 24 5 5 10 10 5 5 9 9 3 3 6 6 25 25 7 7 8 8 7 7 14 14 7 7 12 12 9 9 26 26 10 10 15 15 10 10 13 13 10 10 29 29 12 12 31 31 14 14 18 18 14 14 17 17 15 15 16 16 16 16 32 32 17 17 33 33 18 18 34 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 8 24 6 9 25 7 23 7 23 2 8 24 2 8 24 2 8 24 9 10 9 10 9 10 3 9 25 3 9 25 3 9 25 8 11 8 11 12 14 12 14 7 11 7 11 7 11 13 26 13 26 13 15 13 15 16 29 16 29 12 28 12 28 11 28 11 28 17 31 17 31 17 18 17 18 16 19 16 19 15 19 15 19 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 167.543 -68.505 49.3542 160.4554 36.1042 -83.8539 -5.257 150.6231 -155.6098 0.2704 30.104 -94.3522 150.3134 101.6527 -22.8034 -138.1378 -107.235 128.3089 12.9744 83.3284 -94.8579 15.7072 -162.4791 -140.2183 41.5953 157.7773 -80.8437 42.3603 -80.0137 41.3653 164.5693 36.7146 158.0936 -78.7024 4.4038 -179.123 -177.4053 -0.9321 -179.7063 0.8489 2.1322 -177.3126 83.1328 -93.3845 -34.1053 149.3774 -157.2292 26.2535 -0.672 179.2672 175.8652 -4.1956 -1.7735 179.2837 177.6943 -1.2484 -179.4252 2.0773 1.1284 -177.3691 1.0152 -179.7207 -178.9232 0.3409 0.2264 -179.0508 179.1492 -0.128 0.3824 179.9807 -178.5332 1.0651 -0.1384 179.9811 178.38 -1.5005 0.6163 -179.9711 -178.9808 0.4318 -0.7477 179.8195 179.1366 -0.2962 -179.8261 0.2575 0.2925 -179.6238 -179.3068 0.5758 0.1056 179.9881 -0.0929 179.9969 179.8221 -0.0881 0.0976 179.9673 -179.7829 0.0868 -0.1071 -179.978 179.8038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.676967 0.000000 4.229911 3.644996 0.000000 1.432107 2.397908 3.039808 0.000000 1.435185 3.295309 3.430053 1.510449 0.000000 2.492454 1.426627 2.412183 1.498915 2.588800 0.000000 2.513807 3.472540 3.266313 2.597851 1.512116 2.952003 0.000000 3.418188 2.431166 1.428372 2.516982 2.910007 1.539339 2.547728 0.000000 3.308993 3.099045 2.418327 2.940394 2.519330 2.556724 1.416502 1.519082 0.000000 3.457752 4.656314 4.519665 3.902260 2.573402 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-329.6514 -100.4797 53.3834 28.9593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.799632 0.000000 4.325065 3.687453 0.000000 1.504542 2.432812 3.074708 0.000000 1.533977 3.445013 3.416767 1.497041 0.000000 2.605645 1.466083 2.385221 1.531204 2.621254 0.000000 2.545792 3.703866 3.262731 2.584374 1.490461 3.003149 0.000000 3.468313 2.505224 1.490899 2.546252 2.901438 1.547207 2.537995 0.000000 3.307438 3.276559 2.478883 2.934295 2.491571 2.591264 1.400820 1.517872 0.000000 3.466538 4.958637 4.536504 3.894018 2.553277 4.426894 1.448661 3.871179 2.472366 0.000000 4.592220 4.301862 3.357018 4.362473 3.818637 3.852269 2.460396 2.545687 1.437188 2.856272 0.000000 4.735603 5.704257 5.063947 5.075526 3.879708 5.276013 2.505354 4.378655 2.862827 1.461594 2.457894 0.000000 5.168801 5.398341 4.550501 5.232882 4.346906 5.011592 2.856863 3.830314 2.459670 2.498826 1.389180 1.439442 0.000000 3.711357 5.818464 5.630471 4.434132 2.973671 5.323811 2.514717 5.052677 3.781980 1.417702 4.272815 2.474992 3.783149 0.000000 5.835535 7.023221 6.431967 6.342015 5.040557 6.655885 3.798959 5.794906 4.279108 2.487679 3.756114 1.416355 2.490920 2.838912 0.000000 5.046672 7.120860 6.893209 5.847754 4.390169 6.699359 3.815085 6.325833 4.949248 2.477250 5.138161 2.864669 4.303556 1.416729 2.475275 0.000000 5.996224 7.664740 7.246811 6.694505 5.274992 7.290272 4.331157 6.648766 5.157390 2.883182 4.930650 2.473018 3.793142 2.484155 1.415305 1.459707 0.000000 5.791596 8.149667 8.069028 6.712461 5.283988 7.749905 5.013252 7.551211 6.253393 3.802581 6.553464 4.305720 5.744622 2.498558 3.781986 1.441483 2.495450 0.000000 7.348383 9.061008 8.649509 8.109029 6.677375 8.727354 5.772286 8.072551 6.571818 4.324031 6.233278 3.801986 4.992707 3.790075 2.501911 2.498100 1.441382 2.847264 0.000000 7.143218 9.427146 9.298893 8.080579 6.642852 9.066633 6.254396 8.779828 7.413168 4.941259 7.531706 5.140460 6.550921 3.765289 4.271815 2.464011 2.856920 1.391149 2.456177 0.000000 7.834199 9.839232 9.559149 8.704364 7.249654 9.505402 6.577222 9.011541 7.551402 5.153766 7.393271 4.935799 6.231843 4.276224 3.766114 2.859671 2.462841 2.456709 1.391072 1.439602 0.000000 2.173629 3.133133 3.548339 1.096359 2.233917 2.233542 3.531539 3.380810 3.936785 4.773768 5.372193 6.029318 6.245489 5.131172 7.254268 6.532814 7.499435 7.250246 8.888257 8.638403 9.380375 0.000000 2.205132 4.457141 4.045825 2.232773 1.096769 3.555474 2.224675 3.836322 3.384866 2.862256 4.622790 4.275228 4.969233 2.837101 5.254859 4.179024 5.248191 4.858257 6.576002 6.232743 6.984208 2.528578 0.000000 3.460238 2.132006 2.356953 2.147665 3.418647 1.109883 3.939264 2.131067 3.459621 5.386399 4.656721 6.230516 5.893299 6.258689 7.623865 7.651983 8.267795 8.670057 9.708901 10.005124 10.476687 2.352765 4.182848 0.000000 4.296810 2.632824 2.125147 3.483053 3.934235 2.179247 3.411383 1.111684 2.155555 4.611425 2.638318 4.853624 4.018208 5.884489 6.245125 7.081484 7.242861 8.367662 8.631403 9.542219 9.660552 4.298863 4.914996 2.582684 0.000000 5.357647 4.499849 3.457022 4.965911 4.679243 4.141174 3.442536 2.726816 2.188638 3.953157 1.097198 3.454964 2.160362 5.369603 4.647904 6.210968 5.908399 7.634262 7.148870 8.578193 8.364313 5.941882 5.537883 4.794198 2.383145 0.000000 3.788271 0.991662 3.859804 3.284187 4.324581 2.011030 4.429712 2.748024 3.733519 5.686377 4.555263 6.268324 5.753957 6.658228 7.606407 7.934880 8.367327 9.024948 9.756924 10.276879 10.610142 3.900718 5.347186 2.327153 2.483999 4.512837 0.000000 6.229834 6.276053 5.376120 6.297526 5.442969 5.968564 3.952971 4.707625 3.457037 3.488210 2.163428 2.188994 1.096109 4.659414 2.716816 4.937122 4.128436 6.352361 5.102985 6.978865 6.439853 7.315701 6.050006 6.814320 4.712517 2.498710 6.527707 0.000000 3.205067 5.679050 5.707901 4.019986 2.619292 5.161726 2.756634 5.188644 4.147410 2.180039 4.929094 3.473730 4.672776 1.095335 3.933764 2.163419 3.469936 2.710943 4.658958 4.096115 4.902985 4.544056 2.219881 6.031608 6.118499 6.007628 6.595504 5.624022 0.000000 4.901856 4.477027 0.990902 3.794126 3.788996 3.241720 3.327943 2.037551 2.503665 4.382651 3.043249 4.699057 4.110387 5.533243 6.000698 6.680933 6.886561 7.906786 8.240471 9.060066 9.209167 4.325558 4.321857 3.339493 2.541380 3.123948 4.646635 4.844017 5.759387 0.000000 6.793214 7.714426 7.027714 7.240935 6.008114 7.396587 4.674821 6.399122 4.912341 3.479590 4.095802 2.171942 2.712465 3.936263 1.097404 3.472007 2.174315 4.665884 2.734699 4.918216 4.118864 8.188886 6.283831 8.347976 6.702854 4.802708 8.202219 2.475603 5.031021 6.510777 0.000000 5.474977 8.042369 8.105642 6.434524 5.081647 7.627107 5.128429 7.629094 6.469286 4.141166 6.988818 4.943009 6.358446 2.727179 4.660827 2.190469 3.485479 1.096476 3.943735 2.163894 3.455363 6.834187 4.512799 8.493187 8.520926 8.084751 8.969733 7.084051 2.478458 8.048373 5.621060 0.000000 8.135024 9.614162 9.102739 8.833562 7.437454 9.309537 6.386049 8.520845 7.004786 4.964126 6.448422 4.146719 5.111427 4.670092 2.734688 3.487771 2.190946 3.943846 1.096586 3.455339 2.164341 9.668883 7.424518 10.291451 8.973549 7.255666 10.236112 4.983693 5.617130 8.619321 2.508200 5.040315 0.000000 7.833553 10.246991 10.200506 8.816933 7.410680 9.895988 7.169970 9.707208 8.385185 5.918093 8.578261 6.212200 7.631076 4.656111 5.367189 3.458834 3.952206 2.160922 3.438944 1.095432 2.195182 9.289866 6.908589 10.812024 10.506225 9.635662 11.128821 8.073723 4.802696 9.995288 5.995049 2.497861 4.349030 0.000000 8.912920 10.902775 10.612187 9.799144 8.345030 10.590690 7.657858 10.071229 8.597945 6.226609 8.365394 5.915331 7.149271 5.371652 4.659333 3.955023 3.458277 3.439428 2.161300 2.195264 1.095508 10.471310 8.066683 11.565774 10.693497 9.301596 11.662424 7.249552 5.978797 10.230300 4.829804 4.348809 2.499134 2.513854 0.000000 0.7551113 0.1765772 0.1534689 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10451 LenP2D= 34238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.455642101071 -918.553719753340 -0.098077652269 -918.703504352521 -0.149784599181 -918.720890411056 -0.017386058536 -918.727470768728 -0.006580357672 -918.730268439351 -0.002797670623 -918.730643650179 -0.000375210828 -918.730661840129 -0.000018189950 -918.730790762702 -0.000128922573 -918.730790403482 0.000000359220 -918.730791097486 -0.000000694004 -918.730791152916 -0.000000055430 -918.730791161095 -0.000000008179 -918.730791162369 -0.000000001274 -918.730791162614 -0.000000000245 -918.730791162615 -0.000000000002 -918.730791162662 -0.000000000046 -918.730791163 17 9.157049963804e+02 -5.303484104593e+03 1.888813170400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77561413e-01 -1.25811235e+00 -6.37376032e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015845133 0.044257117 0.043903959 0.013757952 0.012132284 0.021009791 -0.018490224 0.012971742 -0.023434639 -0.004464522 -0.018315800 -0.016477855 0.000711430 -0.035912916 -0.022524863 -0.012537743 -0.010025860 -0.009580776 -0.023104559 -0.001800729 -0.002917504 0.010709320 0.000528103 0.014108108 -0.004402692 0.036355528 -0.000961217 0.002468902 0.029405296 -0.005859639 0.014052019 -0.019380423 0.004932988 0.021080117 -0.015361787 0.003568519 -0.022952248 -0.021366617 0.001596455 -0.007536194 0.007446678 -0.002809371 0.002265166 -0.005402267 0.001447418 -0.022976406 0.017756549 -0.004148745 -0.003229659 -0.027858416 0.004566114 0.021714517 0.018689637 -0.002202003 0.029043580 -0.000778415 0.001756967 -0.014625982 0.029165621 -0.006115614 0.006410526 -0.032200194 0.006080721 -0.001509763 0.011799617 -0.004259719 0.008395668 0.006430913 -0.003658820 -0.007394344 -0.003361425 -0.011816317 -0.003721144 -0.006698066 0.010668331 -0.005636797 -0.004105293 0.001496648 -0.009319050 -0.011083719 0.009378605 0.004534465 -0.003824727 0.000919925 -0.001920380 0.003869276 0.000015534 0.006851504 -0.010874516 -0.009794169 0.000652555 -0.004145846 0.000859981 -0.004048608 0.004277002 -0.000839398 -0.000496797 -0.005959614 0.001066990 0.003698087 0.005101887 -0.000663918 0.006176173 -0.001730621 0.000687513 0.044257117 0.014258008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.756390416932 -918.756486629417 -0.000096212485 -918.756483437394 0.000003192024 -918.756487569604 -0.000004132210 -918.756676480136 -0.000188910532 -918.756676034645 0.000000445491 -918.756676686526 -0.000000651881 -918.756676823410 -0.000000136884 -918.756676852345 -0.000000028935 -918.756676852735 -0.000000000389 -918.756676852808 -0.000000000074 -918.756676852790 0.000000000019 -918.756676853 12 9.143146036974e+02 -5.254470575231e+03 1.865240373342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.770061 -18.768372 -18.764344 -9.965199 -9.962005 -9.956650 -9.955022 -9.927533 -9.927304 -9.926714 -9.925401 -9.924729 -9.924469 -9.918170 -9.917785 -9.914081 -9.914039 -9.913535 -9.912956 -9.912571 -9.912287 -0.959842 -0.937697 -0.927903 -0.811496 -0.785190 -0.744707 -0.725584 -0.707183 -0.693463 -0.676203 -0.648300 -0.631955 -0.590958 -0.585781 -0.566835 -0.544999 -0.544418 -0.509565 -0.496137 -0.478658 -0.473690 -0.459316 -0.443584 -0.434252 -0.426907 -0.420388 -0.408469 -0.403916 -0.396578 -0.388464 -0.377174 -0.371724 -0.368539 -0.358388 -0.353752 -0.342649 -0.341996 -0.322898 -0.318974 -0.307892 -0.301600 -0.294817 -0.283453 -0.277604 -0.275587 -0.266512 -0.236600 -0.233206 -0.228429 -0.223916 -0.207656 -0.183163 -0.102398 -0.054959 -0.048168 -0.013913 0.000348 0.013082 0.045328 0.054791 0.063584 0.085923 0.092611 0.095678 0.104068 0.107211 0.109309 0.119843 0.121570 0.127721 0.131536 0.132508 0.137086 0.143464 0.151695 0.169242 0.178822 0.186970 0.193312 0.200212 0.205082 0.210840 0.220108 0.222003 0.233926 0.237117 0.243628 0.254682 0.256982 0.266985 0.272358 0.279146 0.288069 0.296096 0.300814 0.304755 0.310340 0.318367 0.321396 0.331327 0.333691 0.336429 0.350336 0.352295 0.354106 0.357907 0.359926 0.364752 0.366754 0.375546 0.378815 0.381415 0.386416 0.393798 0.398057 0.406309 0.408262 0.416111 0.421164 0.425481 0.432696 0.438585 0.444596 0.457618 0.464356 0.470230 0.483071 0.489293 0.503901 0.515029 0.524243 0.533626 0.544182 0.551957 0.564826 0.566721 0.569009 0.583157 0.601115 0.610592 0.622762 0.636051 0.644517 0.656998 0.672098 0.685418 0.697263 0.704887 0.727469 0.761582 0.767350 0.776789 0.796479 0.802935 0.824219 0.834404 0.840967 0.862420 0.880162 0.895543 0.907044 0.925086 0.943423 0.949927 0.969349 0.976157 0.980725 0.995666 0.999284 1.006841 1.022813 1.029763 1.041117 1.047722 1.076572 1.094919 1.129264 1.146932 1.152304 1.164330 1.187832 1.203766 1.226493 1.251101 1.253022 1.274694 1.299333 1.340640 1.390512 1.422083 1.429952 1.443617 1.465072 1.639179 1.709523 1.780156 22.256334 22.430546 22.489139 22.509716 22.561348 22.572609 22.578496 22.618395 22.630257 22.648004 22.670100 22.681020 22.715474 22.749876 22.754695 22.786390 22.788428 22.824456 41.484795 41.513502 41.537857 29.118373 29.117888 29.118019 15.958025 15.958794 15.955477 15.956299 15.953161 15.951726 15.953043 15.952978 15.953495 15.952957 15.953538 15.954215 15.952733 15.955585 15.955433 15.954606 15.952512 15.954576 2.250612 2.479377 2.593604 1.493187 1.526660 1.595652 1.600555 1.670789 1.641718 1.693733 1.675206 1.814755 1.543823 1.616164 1.528802 1.510667 1.489625 1.581626 1.497357 1.202132 1.297314 1.384127 1.328248 1.766288 1.411956 1.467968 1.357525 1.377707 1.381421 1.389158 1.264041 1.481269 1.054080 1.446955 1.509591 1.436643 1.337710 1.580490 1.469718 1.588640 1.751262 1.542606 1.931225 1.544131 1.425162 1.430075 1.558628 1.939736 1.455451 2.090246 2.246797 1.371656 1.432443 1.534785 1.556428 1.440642 1.782920 1.793710 1.773228 1.551830 1.901691 1.584932 1.369577 1.274935 1.266415 1.258986 1.306339 1.500716 1.668249 1.163276 1.383368 1.529013 1.413023 1.633875 1.767344 1.653362 1.429423 1.860953 1.668480 1.757246 1.431446 1.193940 1.189599 1.535414 1.085621 1.270619 1.574862 1.699157 1.504071 1.340360 1.307275 1.424240 1.669855 1.583551 2.177721 1.771749 1.744492 1.752172 1.448248 1.751259 1.639363 1.821176 1.843553 1.680794 1.772007 1.883375 1.894185 1.664912 1.499190 1.725297 1.751142 1.922720 1.734314 1.704803 2.128113 1.904512 2.186791 2.509644 1.901392 1.857737 2.091272 2.089648 1.835528 2.068408 2.075606 1.683511 2.205197 1.969508 1.828176 1.882513 2.003371 2.188937 2.219232 2.445716 1.810285 2.166512 1.930887 2.054146 2.440540 2.361758 2.676758 2.207942 2.561368 2.478751 3.022833 3.088986 2.666347 2.490293 2.402456 2.254344 2.207452 2.490169 2.410105 2.378279 2.614705 2.645999 2.304422 2.474192 2.975386 2.666756 2.652242 2.950846 2.754959 2.822436 2.942592 2.902980 2.919240 2.868444 2.885623 2.891388 3.022728 2.625711 2.939152 2.997464 2.924617 2.785791 2.922242 2.633542 2.704528 2.931229 2.717693 2.756975 3.043253 3.000636 2.939070 3.012544 2.809622 3.023593 2.937847 2.887832 3.033683 3.051031 2.968638 4.985436 4.955703 5.049548 57.413076 57.410565 57.417655 57.409757 57.396549 57.405818 57.407583 57.407810 57.401869 57.399675 57.380278 57.405787 57.403722 57.401005 57.392027 57.396500 57.390093 57.388450 105.850403 105.847159 105.844897 9.143146036974D+02 PT3171.900S 2017-05-12T23:14:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.218806 -0.389195 -0.420787 -0.116326 -0.265075 -0.205740 0.158142 -0.310332 0.333027 0.186212 -0.482783 0.501497 -0.493325 -0.612214 -0.700173 0.429106 0.413960 -0.442746 -0.433891 -0.251233 -0.249996 0.236125 0.232749 0.234908 0.206858 0.248389 0.337350 0.247610 0.256440 0.351176 0.248419 0.250380 0.246340 0.237284 0.236651 0.00000 -9.95665 -9.95502 -9.92753 -9.92730 -9.92671 -9.92540 -9.92473 -9.92447 -9.91817 -9.91778 -9.91408 -9.91404 -9.91354 -9.91296 -9.91257 -9.91229 -0.95984 -0.93770 -0.92790 -0.81150 -0.78519 -0.74471 -0.72558 -0.70718 -0.69346 -0.67620 -0.64830 -0.63196 -0.59096 -0.58578 -0.56683 -0.54500 -0.54442 -0.50956 -0.49614 -0.47866 -0.47369 -0.45932 -0.44358 -0.43425 -0.42691 -0.42039 -0.40847 -0.40392 -0.39658 -0.38846 -0.37717 -0.37172 -0.36854 -0.35839 -0.35375 -0.34265 -0.34200 -0.32290 -0.31897 -0.30789 -0.30160 -0.29482 -0.28345 -0.27760 -0.27559 -0.26651 -0.23660 -0.23321 -0.22843 -0.22392 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5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13279 0.85885 0.98383 0.96794 0.99607 1.24725 1.04462 0.27492 0.42344 0.32746 1.13239 0.85938 0.95089 0.92008 1.18227 1.24330 1.00141 0.37454 0.44533 0.29220 1.13239 0.85942 0.94737 0.91879 1.23404 1.20381 0.98756 0.46593 0.41742 0.27957 1.17440 0.81398 0.75824 0.55401 0.84728 0.90709 0.81316 0.00978 0.14718 0.09294 1.17434 0.81394 0.74920 0.64414 0.91265 0.87982 0.79717 0.06111 0.12198 0.11135 1.17442 0.81403 0.73926 0.60939 0.93657 0.88546 0.73250 0.19892 0.08886 0.00426 1.17432 0.81368 0.75284 0.43955 0.91881 0.90243 0.78461 -0.09980 -0.07619 0.17048 1.17445 0.81387 0.73691 0.66207 0.89584 0.92823 0.72344 0.10724 0.18333 0.08294 1.17435 0.81379 0.75003 0.44423 0.89979 0.91687 0.78377 -0.15272 -0.16301 0.20763 1.17433 0.81369 0.74854 0.49762 0.92027 0.91168 0.77929 -0.08245 -0.18099 0.21559 1.17436 0.81398 0.74835 0.57024 0.93707 0.91474 0.76883 0.14826 0.12348 0.24925 1.17434 0.81377 0.75300 0.45375 0.92998 0.90521 0.77472 -0.12576 -0.34234 0.18186 1.17437 0.81396 0.75120 0.57350 0.92820 0.92513 0.76038 0.16694 0.15859 0.24022 1.17432 0.81384 0.74549 0.61901 0.92177 0.93766 0.76499 0.15051 0.22474 0.25339 1.17434 0.81386 0.74623 0.61384 0.92220 0.93054 0.76840 0.25020 0.22815 0.25655 1.17435 0.81377 0.75355 0.45481 0.92958 0.90625 0.77050 -0.12641 -0.28801 0.19447 1.17435 0.81378 0.75372 0.45727 0.92592 0.91006 0.77160 -0.09790 -0.29981 0.18784 1.17438 0.81400 0.75314 0.55265 0.92533 0.92587 0.76074 0.09290 0.18223 0.24691 1.17438 0.81400 0.75285 0.55172 0.91111 0.93805 0.76326 0.07655 0.19012 0.24885 1.17441 0.81413 0.75427 0.53649 0.93182 0.91582 0.75562 0.05332 0.06611 0.24058 1.17441 0.81413 0.75444 0.53771 0.94269 0.90500 0.75508 0.14604 -0.02811 0.23941 0.51764 0.25477 0.51687 0.25433 0.51328 0.25493 0.51685 0.27203 0.51556 0.24684 0.49089 0.17237 0.51584 0.23899 0.51656 0.23044 0.48624 0.16542 0.51531 0.23733 0.51584 0.23856 0.51588 0.24184 0.51577 0.25384 0.51580 0.25429 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.257179 -0.401798 -0.446308 -0.118048 -0.265706 -0.183655 0.219273 -0.308315 0.325284 0.202441 -0.448563 0.481478 -0.492512 -0.605724 -0.704319 0.417136 0.403169 -0.428145 -0.420880 -0.242547 -0.240802 0.227590 0.228801 0.231794 0.211122 0.237609 0.336744 0.245171 0.252998 0.348341 0.247358 0.245606 0.242274 0.230396 0.229915 0.00000 3.03665308e-01 -1.22750684e+00 -7.56196282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7718 -3.1200 -1.9221 3.7449 -101.2879 -109.9242 -129.0885 8.3997 0.4980 -9.5643 12.1456 3.5093 -15.6549 8.3997 0.4980 -9.5643 26.2388 -20.2644 -7.1465 20.3165 -15.1903 33.0087 -5.1282 -8.2371 -17.3433 14.0822 -6241.7046 -1478.0898 -396.8674 53.8364 -183.5310 36.9101 -43.8874 37.9082 26.5202 -1338.0878 -1364.2491 -341.7248 -106.1841 65.2965 28.9624 0 -918.7566769 8.228E-9 5.459E-5 9.0299763,2.6090877,-11.639064,6.2449542,0.3702705,-7.1108017 C01[X(C18H14O3)] 0.3036653 -1.2275068 -0.7561963 @ 0.000180950 0.000054846 0.000111575 0.000038093 -0.000041938 0.000041750 -0.000025055 -0.000043207 -0.000064006 -0.000250896 -0.000119469 -0.000248062 -0.000068291 0.000074440 0.000127306 0.000006727 0.000063375 -0.000009719 0.000038015 -0.000055060 -0.000000327 0.000071054 -0.000027902 0.000087818 -0.000048792 0.000089167 -0.000029448 0.000026243 -0.000067234 -0.000003861 0.000065891 -0.000081296 0.000010774 0.000003593 0.000070164 -0.000004311 -0.000069036 0.000005196 0.000006210 0.000016402 0.000024644 -0.000003785 -0.000012526 -0.000019254 -0.000005112 0.000013291 -0.000064286 0.000015227 -0.000035496 0.000065546 -0.000006738 0.000036766 0.000005585 -0.000000564 0.000026720 0.000018628 0.000000144 -0.000039206 0.000037346 -0.000007813 -0.000006549 -0.000051972 0.000009978 0.000026621 -0.000008717 0.000019280 0.000001623 -0.000026212 -0.000021601 0.000005073 0.000003114 0.000019014 0.000002993 0.000024990 -0.000021386 -0.000006586 0.000017020 0.000001475 -0.000011992 0.000035588 -0.000033927 0.000016913 0.000007247 -0.000002422 -0.000001144 -0.000009231 0.000008426 0.000007489 0.000013243 -0.000006348 0.000006164 0.000007138 0.000003683 -0.000011384 -0.000007874 0.000001557 -0.000011119 0.000001007 0.000001876 0.000010119 -0.000015177 0.000005765 -0.000002666 0.000020546 -0.000002427 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000047441 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23985.inp" -scrdir="/scratch/" chk=000047441-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000047441 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000275 0.000055 0.014086 0.003190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.1588866755 238 560 238 73 73 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 35 35 35 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.799632 0.000000 4.325065 3.687453 0.000000 1.504542 2.432812 3.074708 0.000000 1.533977 3.445013 3.416767 1.497041 0.000000 2.605645 1.466084 2.385220 1.531205 2.621254 0.000000 2.545792 3.703867 3.262730 2.584374 1.490461 3.003149 0.000000 3.468313 2.505224 1.490899 2.546252 2.901438 1.547207 2.537995 0.000000 3.307439 3.276560 2.478883 2.934295 2.491572 2.591264 1.400821 1.517872 0.000000 3.466539 4.958638 4.536503 3.894018 2.553277 4.426894 1.448661 3.871179 2.472366 0.000000 4.592220 4.301862 3.357018 4.362473 3.818637 3.852269 2.460396 2.545687 1.437188 2.856272 0.000000 4.735602 5.704258 5.063946 5.075525 3.879708 5.276013 2.505353 4.378655 2.862827 1.461593 2.457894 0.000000 5.168801 5.398342 4.550501 5.232882 4.346906 5.011592 2.856862 3.830314 2.459670 2.498826 1.389181 1.439442 0.000000 3.711357 5.818464 5.630471 4.434132 2.973671 5.323810 2.514717 5.052677 3.781980 1.417702 4.272816 2.474992 3.783149 0.000000 5.835535 7.023221 6.431967 6.342015 5.040558 6.655885 3.798959 5.794906 4.279109 2.487679 3.756115 1.416356 2.490919 2.838912 0.000000 5.046673 7.120860 6.893209 5.847754 4.390169 6.699359 3.815085 6.325833 4.949248 2.477250 5.138162 2.864669 4.303555 1.416730 2.475275 0.000000 5.996224 7.664741 7.246811 6.694505 5.274991 7.290272 4.331157 6.648766 5.157390 2.883182 4.930651 2.473018 3.793141 2.484156 1.415305 1.459706 0.000000 5.791596 8.149668 8.069028 6.712461 5.283988 7.749906 5.013252 7.551211 6.253393 3.802581 6.553465 4.305720 5.744622 2.498559 3.781986 1.441484 2.495449 0.000000 7.348383 9.061008 8.649509 8.109029 6.677375 8.727353 5.772285 8.072551 6.571818 4.324031 6.233279 3.801986 4.992707 3.790075 2.501911 2.498099 1.441382 2.847263 0.000000 7.143219 9.427147 9.298893 8.080580 6.642852 9.066634 6.254396 8.779829 7.413168 4.941259 7.531707 5.140461 6.550921 3.765289 4.271816 2.464012 2.856920 1.391149 2.456177 0.000000 7.834199 9.839233 9.559149 8.704364 7.249654 9.505403 6.577222 9.011541 7.551403 5.153767 7.393272 4.935799 6.231843 4.276224 3.766114 2.859671 2.462841 2.456709 1.391072 1.439602 0.000000 2.173629 3.133133 3.548339 1.096359 2.233917 2.233542 3.531540 3.380810 3.936785 4.773768 5.372194 6.029318 6.245489 5.131173 7.254269 6.532815 7.499436 7.250247 8.888257 8.638404 9.380376 0.000000 2.205132 4.457141 4.045824 2.232773 1.096769 3.555474 2.224675 3.836322 3.384867 2.862256 4.622790 4.275228 4.969233 2.837101 5.254860 4.179024 5.248191 4.858257 6.576002 6.232744 6.984209 2.528578 0.000000 3.460238 2.132005 2.356953 2.147665 3.418647 1.109883 3.939264 2.131067 3.459621 5.386399 4.656721 6.230516 5.893299 6.258689 7.623865 7.651983 8.267796 8.670057 9.708901 10.005125 10.476687 2.352765 4.182848 0.000000 4.296810 2.632824 2.125147 3.483053 3.934236 2.179247 3.411383 1.111684 2.155554 4.611425 2.638317 4.853624 4.018208 5.884489 6.245124 7.081484 7.242861 8.367662 8.631403 9.542219 9.660553 4.298864 4.914996 2.582685 0.000000 5.357647 4.499849 3.457021 4.965911 4.679243 4.141173 3.442535 2.726816 2.188637 3.953157 1.097197 3.454964 2.160362 5.369603 4.647904 6.210968 5.908399 7.634262 7.148869 8.578193 8.364313 5.941882 5.537883 4.794198 2.383145 0.000000 3.788272 0.991662 3.859804 3.284188 4.324581 2.011031 4.429712 2.748024 3.733520 5.686377 4.555264 6.268324 5.753958 6.658228 7.606407 7.934881 8.367327 9.024949 9.756924 10.276879 10.610143 3.900719 5.347186 2.327154 2.483999 4.512837 0.000000 6.229834 6.276053 5.376120 6.297525 5.442969 5.968564 3.952971 4.707625 3.457036 3.488209 2.163428 2.188994 1.096108 4.659414 2.716816 4.937122 4.128436 6.352360 5.102984 6.978865 6.439853 7.315701 6.050006 6.814321 4.712517 2.498710 6.527707 0.000000 3.205066 5.679051 5.707900 4.019986 2.619291 5.161725 2.756634 5.188643 4.147410 2.180039 4.929094 3.473730 4.672776 1.095335 3.933764 2.163419 3.469936 2.710944 4.658958 4.096115 4.902986 4.544056 2.219881 6.031608 6.118499 6.007627 6.595504 5.624021 0.000000 4.901856 4.477028 0.990902 3.794126 3.788996 3.241720 3.327942 2.037552 2.503665 4.382650 3.043248 4.699056 4.110387 5.533243 6.000698 6.680933 6.886561 7.906786 8.240471 9.060065 9.209167 4.325558 4.321857 3.339493 2.541380 3.123948 4.646636 4.844017 5.759387 0.000000 6.793214 7.714427 7.027715 7.240936 6.008115 7.396587 4.674821 6.399123 4.912342 3.479590 4.095803 2.171943 2.712465 3.936264 1.097404 3.472007 2.174315 4.665885 2.734699 4.918216 4.118864 8.188887 6.283832 8.347976 6.702854 4.802708 8.202220 2.475603 5.031022 6.510777 0.000000 5.474977 8.042369 8.105641 6.434524 5.081647 7.627107 5.128429 7.629094 6.469286 4.141166 6.988818 4.943009 6.358445 2.727179 4.660827 2.190469 3.485478 1.096476 3.943734 2.163894 3.455363 6.834187 4.512799 8.493187 8.520926 8.084751 8.969734 7.084051 2.478458 8.048373 5.621060 0.000000 8.135024 9.614162 9.102739 8.833562 7.437454 9.309537 6.386049 8.520845 7.004786 4.964126 6.448422 4.146719 5.111427 4.670092 2.734688 3.487770 2.190946 3.943846 1.096586 3.455339 2.164341 9.668884 7.424518 10.291451 8.973549 7.255666 10.236113 4.983693 5.617130 8.619321 2.508200 5.040314 0.000000 7.833552 10.246991 10.200505 8.816932 7.410679 9.895988 7.169970 9.707208 8.385185 5.918093 8.578261 6.212200 7.631076 4.656111 5.367189 3.458834 3.952206 2.160921 3.438944 1.095432 2.195182 9.289866 6.908589 10.812024 10.506224 9.635661 11.128821 8.073722 4.802696 9.995288 5.995049 2.497860 4.349030 0.000000 8.912920 10.902775 10.612187 9.799144 8.345029 10.590689 7.657858 10.071229 8.597945 6.226609 8.365394 5.915331 7.149271 5.371652 4.659333 3.955022 3.458276 3.439428 2.161300 2.195263 1.095507 10.471310 8.066683 11.565774 10.693497 9.301595 11.662424 7.249551 5.978797 10.230300 4.829803 4.348809 2.499134 2.513854 0.000000 C18H14O3 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s14;s3;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7551113 0.1765772 0.1534689 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= 11935 NPrTT= 61908 LenC2= 10451 LenP2D= 34238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.503208444188 -918.592085913775 -0.088877469587 -918.715438718752 -0.123352804977 -918.738022561269 -0.022583842517 -918.754051461203 -0.016028899934 -918.756466167353 -0.002414706150 -918.756473390273 -0.000007222920 -918.756498908601 -0.000025518329 -918.756500322476 -0.000001413875 -918.756678353044 -0.000178030568 -918.756678318147 0.000000034897 -918.756678509033 -0.000000190886 -918.756678668675 -0.000000159642 -918.756678706396 -0.000000037721 -918.756678709539 -0.000000003143 -918.756678709555 -0.000000000015 -918.756678709569 -0.000000000015 -918.756678709595 -0.000000000025 -918.756678710 18 9.143146039371e+02 -5.254470527115e+03 1.865240357793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477577. IVT= 192276 IEndB= 192276 NGot= 4160749568 MDV= 3756097832 LenX= 3756097832 LenY= 3756040747 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295768. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.08D+03 2.01D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.07D+02 2.66D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.26D+00 1.33D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.78D-04 1.57D-03. 85 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.12D-07 2.67D-05. 9 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.43D-11 3.41D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.64D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.195 -24.505 207.802 -3.730 -12.903 104.385 703.329 -67.537 490.006 -15.184 -37.284 184.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2259.900S 2017-05-12T23:19:22.000+02:00 -18.77006 -18.76838 -18.76434 -9.96520 -9.96200 -9.95665 -9.95502 -9.92753 -9.92730 -9.92671 -9.92540 -9.92473 -9.92447 -9.91817 -9.91778 -9.91408 -9.91404 -9.91353 -9.91296 -9.91257 -9.91229 -0.95984 -0.93770 -0.92790 -0.81150 -0.78519 -0.74471 -0.72558 -0.70718 -0.69346 -0.67620 -0.64830 -0.63196 -0.59096 -0.58578 -0.56683 -0.54500 -0.54442 -0.50956 -0.49614 -0.47866 -0.47369 -0.45932 -0.44358 -0.43425 -0.42691 -0.42039 -0.40847 -0.40392 -0.39658 -0.38846 -0.37717 -0.37172 -0.36854 -0.35839 -0.35375 -0.34265 -0.34200 -0.32290 -0.31897 -0.30789 -0.30160 -0.29482 -0.28345 -0.27760 -0.27559 -0.26651 -0.23660 -0.23320 -0.22843 -0.22392 -0.20766 -0.18316 -0.10240 -0.05496 -0.04817 -0.01391 0.00035 0.01308 0.04533 0.05479 0.06358 0.08592 0.09261 0.09568 0.10407 0.10721 0.10931 0.11984 0.12157 0.12772 0.13154 0.13251 0.13709 0.14347 0.15170 0.16924 0.17882 0.18697 0.19331 0.20021 0.20508 0.21084 0.22011 0.22200 0.23393 0.23712 0.24363 0.25468 0.25698 0.26699 0.27236 0.27915 0.28807 0.29610 0.30081 0.30476 0.31034 0.31837 0.32140 0.33133 0.33370 0.33643 0.35034 0.35230 0.35411 0.35791 0.35993 0.36475 0.36675 0.37554 0.37882 0.38141 0.38642 0.39380 0.39806 0.40631 0.40826 0.41611 0.42116 0.42548 0.43269 0.43858 0.44460 0.45762 0.46436 0.47023 0.48307 0.48929 0.50390 0.51503 0.52424 0.53363 0.54418 0.55196 0.56483 0.56672 0.56901 0.58316 0.60111 0.61059 0.62276 0.63605 0.64451 0.65700 0.67210 0.68542 0.69726 0.70489 0.72747 0.76158 0.76735 0.77679 0.79648 0.80293 0.82422 0.83440 0.84097 0.86242 0.88016 0.89554 0.90704 0.92509 0.94342 0.94993 0.96935 0.97616 0.98073 0.99567 0.99928 1.00684 1.02281 1.02976 1.04112 1.04773 1.07657 1.09492 1.12926 1.14693 1.15231 1.16434 1.18784 1.20377 1.22649 1.25110 1.25302 1.27469 1.29933 1.34064 1.39051 1.42208 1.42995 1.44362 1.46507 1.63918 1.70953 1.78015 22.25633 22.43055 22.48914 22.50972 22.56135 22.57261 22.57850 22.61839 22.63026 22.64800 22.67010 22.68102 22.71547 22.74988 22.75469 22.78639 22.78843 22.82446 41.48480 41.51350 41.53786 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.257172 -0.401802 -0.446314 -0.118079 -0.265700 -0.183630 0.219328 -0.308298 0.325233 0.202439 -0.448575 0.481470 -0.492513 -0.605735 -0.704311 0.417138 0.403166 -0.428151 -0.420875 -0.242542 -0.240800 0.227600 0.228799 0.231790 0.211123 0.237609 0.336742 0.245171 0.253002 0.348339 0.247359 0.245607 0.242274 0.230395 0.229913 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.257172 -0.065060 -0.097975 0.109521 -0.036901 0.048160 0.219328 -0.097175 0.325233 0.202439 -0.210966 0.481470 -0.247342 -0.352732 -0.456952 0.417138 0.403166 -0.182544 -0.178602 -0.012148 -0.010886 0.00000 3.12792618e-01 1.22375534e+00 7.58521995e-01 3.59194806e+02 -2.45053740e+01 2.07802436e+02 -3.73005842e+00 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