Gaussian 09 GINC-KIMIK2069 CBGUSER 000136913 EM64L-G09RevD.01 10-Jul-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 168.14979999999997 0 1 AuxInfo=1/0/N:11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:38CCC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s4;s9;s9;s10;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3139.inp" -scrdir="/scratch/" chk=000136913.chk nprocshared=4 mem=3GB #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 000136913 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 5 6 4 7 8 4 9 10 15 16 17 18 19 20 21 22 23 24 25 26 11 12 13 14 27 28 29 30 31 32 33 34 35 36 37 38 1.5442 1.5096 1.5181 1.5181 1.5096 1.518 1.5181 1.4243 1.3353 1.3353 1.0962 1.0949 1.0957 1.0962 1.0958 1.0951 1.0957 1.0963 1.095 1.0957 1.095 1.0963 1.503 1.5032 1.5031 1.503 1.0956 1.0955 1.0881 1.1042 1.0856 1.0857 1.0955 1.0956 1.0881 1.1041 1.0857 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 7 1 1 4 2 2 3 1 1 1 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 3 3 11 4 4 13 9 9 9 27 27 28 9 9 9 30 30 31 10 10 10 33 33 34 10 10 10 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 5 6 5 6 6 4 7 8 7 8 8 4 9 9 3 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 12 12 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 87.7211 115.6412 115.6432 113.6787 113.6651 109.2462 87.7271 115.6085 115.6055 113.6755 113.6778 109.2912 92.2789 133.4283 134.2928 92.2729 133.4156 134.3115 111.0049 112.3404 112.8555 106.1511 107.8505 106.2558 111.0035 112.8554 112.3371 107.8567 106.1486 106.2571 112.8569 111.0095 112.3337 107.8512 106.2589 106.1477 112.8647 112.3345 111.0113 106.2588 107.8459 106.1415 122.1151 122.1029 115.782 122.1072 122.1078 115.785 109.8122 109.8138 114.7964 108.1008 107.0393 107.0352 105.9237 113.3715 113.3787 98.9484 98.9549 122.2712 109.8087 109.8068 114.7957 108.1021 107.0416 107.0433 105.9254 113.3778 113.3803 98.9457 98.9541 122.2641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 1 1 9 9 1 1 4 4 2 2 3 3 3 3 3 12 12 12 3 3 3 11 11 11 4 4 4 14 14 14 4 4 4 13 13 13 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 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 7 8 4 7 8 4 7 8 4 9 4 9 4 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 3 10 3 10 3 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 10 2 10 11 12 11 12 13 14 13 14 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 -0.0239 115.2296 -115.2796 115.2361 -129.5103 -0.0196 -115.2691 -0.0155 129.4752 0.0254 -179.9006 -117.0677 63.0063 117.1182 -62.8078 64.3556 -176.9629 -56.854 163.6978 -77.6206 42.4882 -68.1799 50.5017 170.6105 -64.3541 56.8624 176.9705 -163.6899 -42.4733 77.6348 68.1803 -170.6032 -50.495 0.0254 179.9885 -117.0337 62.9294 117.0816 -62.9553 -56.8609 64.354 -176.97 42.4699 163.6847 -77.6393 170.6442 -68.141 50.535 56.8815 176.9968 -64.3333 -42.4489 77.6663 -163.6638 -170.6219 -50.5067 68.1632 -0.0259 -179.9885 179.8989 -0.0637 -0.1072 179.9179 179.9962 0.0213 0.0537 -179.9238 -179.9978 0.0247 120.5763 -120.6849 -0.0564 -59.4473 59.2915 179.92 -179.9573 -72.5296 72.6042 0.0663 107.494 -107.3722 120.6177 -120.6483 -0.0149 -59.4035 59.3306 179.9639 -179.9607 -72.5324 72.6001 0.0604 107.4888 -107.3788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43144 LenC2= 8445 LenP2D= 28380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.62D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00506 0.00526 0.00527 0.00527 0.00620 0.00724 0.00724 0.00726 0.00727 0.01374 0.01374 0.01646 0.01769 0.02944 0.02944 0.03489 0.04973 0.05264 0.05499 0.05499 0.05500 0.05567 0.05657 0.05658 0.05658 0.05696 0.05989 0.06346 0.06647 0.06874 0.06876 0.06990 0.07257 0.07258 0.07372 0.07374 0.08741 0.10501 0.10846 0.14885 0.15627 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16030 0.16068 0.16315 0.18585 0.24653 0.25000 0.25000 0.25000 0.25877 0.28838 0.29774 0.30550 0.30552 0.30557 0.30746 0.31768 0.32054 0.32060 0.32134 0.32953 0.33226 0.33704 0.34097 0.34102 0.34107 0.34129 0.34157 0.34159 0.34161 0.34172 0.34177 0.34182 0.34205 0.34235 0.34242 0.34246 0.34449 0.34853 0.35036 0.35312 0.35313 0.35319 0.35475 0.36556 0.40468 0.58264 0.62018 1.13537 RFO step: Lambda=-3.15665010D-06. 1 2 3 0.00151573 0.00000145 0.00000000 0.00000137 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.06266 2.94920 2.92674 2.92673 2.94921 2.92674 2.92673 2.84189 2.59360 2.59360 2.09144 2.08831 2.08455 2.09144 2.08454 2.08830 2.08455 2.09144 2.08831 2.08454 2.08830 2.09144 2.87649 2.88841 2.87648 2.88840 2.09627 2.09626 2.07400 2.08621 2.08492 2.08496 2.09626 2.09626 2.07401 2.08621 2.08492 2.08495 1.53336 1.99799 1.99803 2.00539 2.00548 1.90414 1.53336 1.99798 1.99800 2.00534 2.00558 1.90414 1.60824 2.25285 2.42210 1.60823 2.25287 2.42208 1.93418 1.93738 1.95524 1.87082 1.88868 1.87422 1.93417 1.95523 1.93740 1.88868 1.87082 1.87423 1.95525 1.93417 1.93738 1.88867 1.87422 1.87083 1.95526 1.93743 1.93413 1.87423 1.88867 1.87080 2.12940 2.19293 1.96085 2.12947 2.19288 1.96083 1.92542 1.92533 1.98215 1.85471 1.88563 1.88559 1.92267 1.95602 1.95607 1.87213 1.87204 1.88089 1.92537 1.92536 1.98222 1.85469 1.88560 1.88559 1.92271 1.95602 1.95606 1.87213 1.87204 1.88089 -0.00078 2.03212 -2.03396 2.03218 -2.21810 -0.00100 -2.03385 -0.00095 2.21615 0.00081 -3.14038 -2.02527 1.11672 2.02695 -1.11424 1.12602 -3.08036 -0.98529 2.86356 -1.34281 0.75226 -1.13853 0.93828 3.03335 -1.12570 0.98558 3.08067 -2.86332 -0.75203 1.34306 1.13882 -3.03308 -0.93799 0.00081 -3.14053 -2.02524 1.11660 2.02693 -1.11441 -0.98545 1.12584 -3.08053 0.75206 2.86334 -1.34303 3.03325 -1.13864 0.93817 0.98590 3.08104 -1.12537 -0.75174 1.34339 -2.86302 -3.03281 -0.93768 1.13910 -0.00084 3.14046 3.14028 -0.00161 -0.00065 3.14071 3.14156 -0.00027 -0.00042 3.14088 3.14155 -0.00034 2.11882 -2.12055 -0.00093 -1.02256 1.02125 3.14088 -3.13955 -1.05661 1.06077 0.00182 2.08476 -2.08104 2.11918 -2.12023 -0.00054 -1.02216 1.02162 3.14131 -3.13956 -1.05660 1.06076 0.00177 2.08472 -2.08110 -0.00012 0.00007 0.00005 0.00005 0.00006 0.00005 0.00005 -0.00012 0.00039 0.00039 0.00016 0.00006 0.00010 0.00016 0.00009 0.00006 0.00010 0.00016 0.00007 0.00009 0.00006 0.00016 0.00032 0.00015 0.00032 0.00016 0.00007 0.00007 0.00022 0.00036 0.00019 0.00019 0.00007 0.00007 0.00023 0.00036 0.00019 0.00019 0.00000 -0.00004 -0.00005 0.00002 0.00003 0.00003 0.00000 -0.00004 -0.00004 0.00002 0.00003 0.00003 0.00000 0.00007 -0.00007 0.00000 0.00006 -0.00006 -0.00003 -0.00003 0.00004 0.00004 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00012 -0.00008 -0.00004 0.00012 -0.00008 -0.00008 -0.00008 0.00021 0.00006 -0.00006 -0.00006 0.00017 0.00005 0.00006 -0.00014 -0.00014 -0.00002 -0.00008 -0.00008 0.00020 0.00006 -0.00006 -0.00006 0.00017 0.00005 0.00006 -0.00014 -0.00014 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00004 0.00005 -0.00005 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 0.00007 0.00006 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00006 -0.00006 -0.00007 0.00000 0.00000 0.00004 0.00005 -0.00005 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00006 0.00006 0.00007 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00006 -0.00007 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00026 0.00005 -0.00004 -0.00004 0.00005 -0.00004 -0.00004 0.00002 -0.00005 -0.00005 0.00003 0.00001 0.00003 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 0.00001 0.00003 -0.00003 0.00007 -0.00003 0.00007 0.00001 0.00001 0.00006 0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00006 0.00006 -0.00002 -0.00002 0.00005 -0.00023 -0.00023 0.00010 0.00010 0.00016 0.00005 -0.00023 -0.00023 0.00010 0.00010 0.00016 -0.00005 0.00004 0.00001 -0.00005 0.00003 0.00001 0.00004 -0.00007 -0.00005 0.00004 -0.00004 0.00008 0.00004 -0.00005 -0.00007 -0.00003 0.00004 0.00008 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0.00003 -0.00007 -0.00001 0.00004 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00007 -0.00002 0.00004 -0.00007 0.00026 -0.00014 0.00012 0.00014 -0.00016 0.00013 0.00014 -0.00060 0.00059 0.00058 0.00035 0.00016 0.00018 0.00035 0.00017 0.00015 0.00018 0.00034 0.00016 0.00017 0.00015 0.00035 0.00096 0.00031 0.00094 0.00031 0.00015 0.00015 0.00055 0.00088 0.00052 0.00052 0.00015 0.00015 0.00056 0.00088 0.00052 0.00053 -0.00015 -0.00013 -0.00015 0.00026 0.00047 -0.00025 -0.00015 -0.00012 -0.00014 0.00029 0.00043 -0.00026 0.00014 0.00015 -0.00029 0.00016 0.00014 -0.00029 -0.00021 -0.00010 0.00034 0.00023 0.00009 -0.00035 -0.00023 0.00034 -0.00003 0.00009 0.00019 -0.00035 0.00034 -0.00021 -0.00010 0.00009 -0.00035 0.00022 0.00034 -0.00005 -0.00023 -0.00035 0.00008 0.00020 -0.00017 0.00056 -0.00040 -0.00019 0.00056 -0.00038 -0.00051 -0.00052 0.00135 0.00030 -0.00032 -0.00035 0.00077 0.00056 0.00062 -0.00119 -0.00122 0.00030 -0.00048 -0.00055 0.00134 0.00030 -0.00031 -0.00035 0.00077 0.00055 0.00062 -0.00118 -0.00122 0.00030 -0.00023 0.00000 -0.00061 -0.00003 0.00020 -0.00041 -0.00066 -0.00042 -0.00103 0.00024 0.00034 0.00042 0.00052 0.00008 0.00018 0.00251 0.00259 0.00231 0.00240 0.00248 0.00219 0.00305 0.00313 0.00285 -0.00228 -0.00209 -0.00233 -0.00226 -0.00208 -0.00232 -0.00281 -0.00263 -0.00286 0.00024 0.00045 0.00040 0.00061 0.00009 0.00030 0.00228 0.00249 0.00256 0.00219 0.00240 0.00247 0.00280 0.00301 0.00309 -0.00215 -0.00239 -0.00233 -0.00212 -0.00236 -0.00230 -0.00266 -0.00290 -0.00284 -0.00025 -0.00050 -0.00037 -0.00061 -0.00036 -0.00043 -0.00021 -0.00028 -0.00051 -0.00052 -0.00019 -0.00020 0.00001 -0.00024 -0.00013 0.00008 -0.00018 -0.00007 0.00075 0.00013 0.00137 0.00068 0.00007 0.00130 -0.00006 -0.00031 -0.00024 -0.00005 -0.00030 -0.00023 0.00070 0.00009 0.00132 0.00069 0.00008 0.00131 0.00000 -0.00009 0.00008 0.00010 -0.00011 0.00009 0.00010 -0.00058 0.00053 0.00052 0.00038 0.00017 0.00021 0.00038 0.00021 0.00016 0.00021 0.00037 0.00018 0.00021 0.00016 0.00038 0.00092 0.00037 0.00091 0.00038 0.00016 0.00016 0.00061 0.00094 0.00050 0.00050 0.00016 0.00016 0.00061 0.00094 0.00050 0.00050 -0.00010 -0.00036 -0.00038 0.00036 0.00057 -0.00009 -0.00010 -0.00035 -0.00037 0.00039 0.00053 -0.00010 0.00009 0.00019 -0.00028 0.00011 0.00017 -0.00028 -0.00017 -0.00017 0.00029 0.00027 0.00006 -0.00028 -0.00019 0.00029 -0.00010 0.00005 0.00023 -0.00027 0.00029 -0.00017 -0.00017 0.00006 -0.00027 0.00027 0.00028 -0.00012 -0.00019 -0.00027 0.00005 0.00024 -0.00027 0.00048 -0.00021 -0.00029 0.00048 -0.00019 -0.00051 -0.00052 0.00128 0.00032 -0.00030 -0.00032 0.00082 0.00048 0.00053 -0.00113 -0.00116 0.00031 -0.00048 -0.00054 0.00127 0.00032 -0.00029 -0.00033 0.00081 0.00047 0.00054 -0.00112 -0.00116 0.00031 -0.00022 0.00010 -0.00069 0.00007 0.00039 -0.00040 -0.00073 -0.00041 -0.00120 0.00023 0.00033 0.00061 0.00072 -0.00014 -0.00004 0.00223 0.00234 0.00207 0.00210 0.00222 0.00195 0.00313 0.00324 0.00297 -0.00199 -0.00186 -0.00209 -0.00197 -0.00184 -0.00206 -0.00288 -0.00275 -0.00298 0.00023 0.00043 0.00060 0.00080 -0.00013 0.00007 0.00205 0.00221 0.00232 0.00195 0.00210 0.00222 0.00293 0.00309 0.00320 -0.00192 -0.00215 -0.00205 -0.00188 -0.00211 -0.00201 -0.00279 -0.00302 -0.00291 -0.00024 -0.00048 -0.00036 -0.00060 -0.00037 -0.00043 -0.00021 -0.00027 -0.00050 -0.00051 -0.00019 -0.00020 0.00000 -0.00023 -0.00013 0.00006 -0.00018 -0.00008 0.00073 0.00017 0.00130 0.00067 0.00011 0.00124 -0.00008 -0.00030 -0.00024 -0.00007 -0.00029 -0.00023 0.00069 0.00012 0.00125 0.00068 0.00011 0.00124 3.06266 2.94911 2.92682 2.92683 2.94910 2.92683 2.92683 2.84130 2.59414 2.59412 2.09181 2.08848 2.08476 2.09182 2.08474 2.08846 2.08477 2.09181 2.08848 2.08475 2.08847 2.09182 2.87741 2.88878 2.87740 2.88877 2.09642 2.09642 2.07461 2.08714 2.08542 2.08546 2.09642 2.09642 2.07462 2.08714 2.08542 2.08546 1.53326 1.99763 1.99765 2.00575 2.00605 1.90405 1.53325 1.99763 1.99763 2.00573 2.00611 1.90404 1.60833 2.25303 2.42182 1.60834 2.25304 2.42180 1.93401 1.93721 1.95552 1.87109 1.88874 1.87395 1.93398 1.95552 1.93730 1.88873 1.87105 1.87395 1.95554 1.93400 1.93720 1.88872 1.87395 1.87110 1.95554 1.93731 1.93394 1.87396 1.88872 1.87104 2.12914 2.19341 1.96064 2.12918 2.19336 1.96064 1.92491 1.92481 1.98343 1.85502 1.88533 1.88527 1.92349 1.95651 1.95660 1.87100 1.87088 1.88120 1.92489 1.92481 1.98349 1.85502 1.88531 1.88526 1.92352 1.95649 1.95660 1.87100 1.87088 1.88119 -0.00100 2.03223 -2.03465 2.03225 -2.21771 -0.00140 -2.03458 -0.00136 2.21495 0.00104 -3.14005 -2.02466 1.11744 2.02681 -1.11428 1.12824 -3.07801 -0.98322 2.86566 -1.34059 0.75421 -1.13541 0.94152 3.03632 -1.12770 0.98372 3.07858 -2.86529 -0.75387 1.34099 1.13594 -3.03583 -0.94097 0.00104 -3.14010 -2.02464 1.11740 2.02680 -1.11434 -0.98340 1.12805 -3.07821 0.75400 2.86545 -1.34081 3.03618 -1.13556 0.94137 0.98399 3.07889 -1.12741 -0.75362 1.34128 -2.86502 -3.03560 -0.94070 1.13619 -0.00108 3.13998 3.13992 -0.00221 -0.00101 3.14028 3.14135 -0.00054 -0.00092 3.14037 3.14136 -0.00054 2.11882 -2.12079 -0.00106 -1.02251 1.02107 3.14080 -3.13883 -1.05645 1.06207 0.00249 2.08487 -2.07980 2.11910 -2.12053 -0.00077 -1.02223 1.02133 3.14108 -3.13887 -1.05648 1.06201 0.00244 2.08484 -2.07986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000092 0.005489 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.613000e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 5 6 4 7 8 4 9 10 15 16 17 18 19 20 21 22 23 24 25 26 11 12 13 14 27 28 29 30 31 32 33 34 35 36 37 38 1.6207 1.5606 1.5488 1.5488 1.5607 1.5488 1.5488 1.5039 1.3725 1.3725 1.1067 1.1051 1.1031 1.1067 1.1031 1.1051 1.1031 1.1067 1.1051 1.1031 1.1051 1.1067 1.5222 1.5285 1.5222 1.5285 1.1093 1.1093 1.0975 1.104 1.1033 1.1033 1.1093 1.1093 1.0975 1.104 1.1033 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002 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 2 2 2 3 3 5 1 1 1 4 4 7 1 1 4 2 2 3 1 1 1 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 3 3 11 4 4 13 9 9 9 27 27 28 9 9 9 30 30 31 10 10 10 33 33 34 10 10 10 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 5 6 5 6 6 4 7 8 7 8 8 4 9 9 3 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 12 12 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 87.855 114.4767 114.4788 114.9003 114.9054 109.0992 87.8548 114.4756 114.4769 114.8976 114.9114 109.0991 92.1452 129.0786 138.7762 92.145 129.0801 138.775 110.8205 111.0036 112.0268 107.1901 108.2135 107.3849 110.8196 112.0265 111.005 108.2132 107.1899 107.3852 112.0277 110.8197 111.0036 108.2125 107.3851 107.1907 112.0281 111.0064 110.8175 107.3855 108.2129 107.1889 122.0058 125.6457 112.3484 122.0096 125.643 112.3474 110.3185 110.3132 113.569 106.2669 108.0388 108.0365 110.1611 112.072 112.0746 107.2652 107.2601 107.7673 110.3155 110.3148 113.573 106.2661 108.0368 108.0363 110.1629 112.0717 112.0739 107.265 107.2598 107.7669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 1 1 9 9 1 1 4 4 2 2 3 3 3 3 3 12 12 12 3 3 3 11 11 11 4 4 4 14 14 14 4 4 4 13 13 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 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 4 7 8 4 7 8 4 7 8 4 9 4 9 4 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 3 10 3 10 3 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 10 2 10 11 12 11 12 13 14 13 14 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 -0.0448 116.4322 -116.5373 116.4355 -127.0876 -0.0571 -116.5311 -0.0542 126.9763 0.0465 -179.9305 -116.0395 63.9836 116.1357 -63.8412 64.516 -176.4916 -56.4529 164.07 -76.9376 43.1011 -65.233 53.7595 173.7982 -64.4981 56.4696 176.5093 -164.056 -43.0884 76.9514 65.2497 -173.7827 -53.7429 0.0465 -179.9394 -116.0376 63.9765 116.1346 -63.8512 -56.462 64.5058 -176.5015 43.0897 164.0575 -76.9498 173.7927 -65.2395 53.7532 56.4881 176.5304 -64.4788 -43.0718 76.9705 -164.0387 -173.7673 -53.725 65.2658 -0.0482 179.9351 179.9246 -0.0921 -0.037 179.9494 179.998 -0.0156 -0.0242 179.959 179.9973 -0.0195 121.3995 -121.4987 -0.053 -58.5886 58.5132 179.9589 -179.8832 -60.5394 60.7777 0.1043 119.4481 -119.2348 121.4198 -121.4802 -0.0308 -58.5655 58.5346 179.9839 -179.8833 -60.5388 60.7771 0.1013 119.4458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.24638 0.51370 0.25629 0.51368 0.25637 0.52105 0.24285 0.51657 0.24511 0.51961 0.24637 0.51960 0.24640 0.0003 -0.5674 -0.0013 0.5674 -87.3479 -85.8575 -89.2173 -0.0017 -0.0014 0.0009 0.1264 1.6168 -1.7431 -0.0017 -0.0014 0.0009 0.0079 -6.6574 0.0140 0.0025 -3.0284 0.0100 0.0114 -7.6464 0.0076 0.0005 -1820.1816 -1696.9580 -452.3689 0.0264 -0.0174 -0.0339 -0.0730 0.0281 0.0079 -596.4287 -383.5000 -356.8108 -0.0117 -0.0293 -0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:38CCC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s4;s9;s9;s10;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620691 0.000000 1.560649 2.207471 0.000000 2.207471 1.560655 1.503861 0.000000 1.548766 2.665572 2.621007 3.351706 0.000000 1.548758 2.665597 2.621076 3.352699 2.523300 0.000000 2.665555 1.548766 3.351662 2.620972 3.847556 2.904090 0.000000 2.665568 1.548758 3.352745 2.621167 2.904071 3.846783 2.523297 0.000000 2.649497 3.578157 1.372476 2.692610 3.356971 3.356070 4.649780 4.651717 0.000000 3.578156 2.649516 2.692597 1.372474 4.649875 4.651620 3.356894 3.356281 3.568433 0.000000 3.164041 4.529748 2.532827 4.020599 3.440982 3.439395 5.536491 5.538359 1.522171 5.045019 0.000000 4.069821 4.676030 2.581670 3.403618 4.787303 4.786191 5.691959 5.694594 1.528480 3.742936 2.534282 0.000000 4.529831 3.164156 4.020632 2.532870 5.536647 5.538406 3.441060 3.439688 5.045042 1.522170 6.483332 5.256530 0.000000 4.675966 4.069807 3.403533 2.581631 5.692030 5.694365 4.787166 4.786426 3.742851 1.528474 5.256455 3.271189 2.534261 0.000000 2.200469 2.960390 3.556165 4.035124 1.106741 2.817916 3.869591 2.872232 4.415362 5.302746 4.452602 5.861022 5.958192 6.499816 0.000000 2.201544 3.622583 3.029555 4.105474 1.105085 2.726068 4.718514 4.006431 3.338922 5.418536 2.929994 4.781518 6.455961 6.288830 1.780172 0.000000 2.212908 2.914114 2.792457 3.335931 1.103096 3.501458 4.324951 2.767887 3.467042 4.462857 3.744812 4.698599 5.327313 5.413020 1.790214 1.779464 0.000000 2.200454 2.960266 3.556180 4.035865 2.818046 1.106745 2.872875 3.868029 4.414656 5.304201 4.451415 5.860054 5.959715 6.501834 2.661649 3.117798 3.854073 0.000000 2.212893 2.914268 2.792469 3.337673 3.501440 1.103091 2.767307 4.324420 3.465340 4.466032 3.742047 4.696444 5.330572 5.417238 3.854021 3.733267 4.376543 1.790209 0.000000 2.201551 3.622615 3.029765 4.106382 2.725957 1.105079 4.006416 4.717875 3.338247 5.420134 2.928367 4.780667 6.457531 6.291076 3.117399 2.461038 3.733277 1.780168 1.779458 0.000000 2.914176 2.212920 3.335881 2.792350 4.325029 2.768018 1.103097 3.501459 4.462718 3.466782 5.327189 5.412824 3.744683 4.698232 4.497692 5.026876 4.906806 2.928951 2.218643 3.807634 0.000000 2.960276 2.200460 4.034998 3.556113 3.869520 2.872110 1.106743 2.817959 5.302545 4.415315 5.957881 6.499647 4.452770 5.860893 3.598264 4.699069 4.497565 2.419460 2.926904 3.939816 1.790205 0.000000 3.622575 2.201542 4.105507 3.029613 4.718485 4.006456 1.105084 2.726015 5.418544 3.338977 6.455887 6.288904 2.930186 4.781556 4.699099 5.669011 5.026761 3.940407 3.807203 5.106703 1.779466 1.780179 0.000000 2.914396 2.212915 3.337803 2.792519 2.767536 4.324578 3.501439 1.103092 4.466269 3.465452 5.330719 5.417580 3.742116 4.696623 2.927309 3.807390 2.218751 4.496255 4.906809 5.026579 4.376547 3.854111 3.733159 0.000000 3.622617 2.201569 4.106578 3.030045 4.006414 4.717826 2.725836 1.105081 5.420407 3.338737 6.457627 6.291552 2.928943 4.781238 3.939868 5.106699 3.807591 4.697625 5.026357 5.668474 3.733175 3.117267 2.460853 1.779464 0.000000 2.960041 2.200424 4.035730 3.556192 2.872556 3.867881 2.818147 1.106743 5.304073 4.414839 5.959385 6.501850 4.451814 5.860229 2.419284 3.940117 2.928505 3.595669 4.495986 4.697559 3.854166 2.661813 3.117899 1.790206 1.780156 0.000000 3.930077 5.258615 3.261957 4.687222 4.399521 3.854959 6.060384 6.421453 2.172600 5.621950 1.109296 2.782194 7.076395 5.691461 5.347512 3.849650 4.811009 4.884212 3.917548 3.230630 5.661149 6.486213 6.992480 6.314058 7.300189 6.842568 0.000000 3.931429 5.260167 3.262443 4.687662 3.858545 4.398947 6.421114 6.064660 2.172530 5.621664 1.109292 2.781518 7.076522 5.689858 4.887653 3.233937 3.922735 5.347649 4.808894 3.848627 6.311521 6.843013 7.299996 5.667255 6.996584 6.490568 1.774947 0.000000 2.726570 4.285180 2.693068 4.170539 2.779062 2.778326 5.224897 5.225718 2.203982 5.377736 1.097515 3.509617 6.702472 5.863033 3.663634 2.090232 3.325980 3.663203 3.324698 2.089399 5.100040 5.452672 6.228837 5.101737 6.229610 5.453155 1.785799 1.785771 0.000000 4.821298 5.636494 3.459377 4.458461 5.379026 5.376594 6.646296 6.649892 2.172135 4.846507 2.515351 1.103973 6.358450 4.292484 6.471672 5.158061 5.320699 6.469565 5.316208 5.155827 6.317820 7.387236 7.309818 6.324373 7.313319 7.390384 2.491152 2.491418 3.606713 0.000000 4.448077 4.830375 2.948074 3.461895 5.434848 5.003487 5.601740 5.991939 2.195647 3.555062 3.286708 1.103290 5.000203 2.896432 6.450934 5.527823 5.442265 6.071616 4.669780 5.115437 5.161892 6.492037 6.110014 5.872853 6.461309 6.849532 3.287952 3.737230 4.199034 1.777357 0.000000 4.449566 4.833359 2.949527 3.464593 5.004871 5.435234 5.993043 5.607556 2.195696 3.557739 3.285329 1.103311 5.003429 2.897371 6.073312 5.115448 4.672008 6.451671 5.442326 5.527426 5.871896 6.850908 6.462851 5.169311 6.116502 6.497303 3.736700 3.285021 4.197644 1.777316 1.782540 0.000000 5.258896 3.930445 4.687310 3.262069 6.060831 6.421669 4.399835 3.855701 5.621967 2.172560 7.076424 5.691425 1.109294 2.781941 6.486909 6.992786 5.661580 6.843128 6.314015 7.300247 4.811007 5.348002 3.850074 3.918028 3.231777 4.885099 7.740494 7.534080 7.347553 6.771214 5.521023 5.229688 0.000000 5.260039 3.931298 4.687600 3.262393 6.421085 6.064414 3.858246 4.399013 5.621631 2.172549 7.076447 5.689962 1.109292 2.781686 6.843071 7.299903 6.311535 6.490573 5.666800 6.996197 3.922207 4.887408 3.233758 4.808851 3.848925 5.347796 7.533966 7.740063 7.348377 6.769210 5.225061 5.522405 1.774938 0.000000 4.285404 2.726811 4.170701 2.693213 5.225046 5.226074 2.779516 2.778438 5.377884 2.204033 6.702591 5.863213 1.097519 3.509633 5.452978 6.228963 5.099998 5.453806 5.101963 6.229859 3.326356 3.664157 2.090785 3.324444 2.089597 3.663537 7.347636 7.348560 6.743352 6.962738 5.691728 5.695519 1.785778 1.785772 0.000000 5.636470 4.821337 4.458397 3.459371 6.646417 6.649702 5.378943 5.376915 4.846419 2.172153 6.358372 4.292448 2.515356 1.103973 7.387483 7.309787 6.318054 7.390439 6.324032 7.312878 5.320344 6.471624 5.158159 5.316430 5.156510 6.469879 6.771240 6.769099 6.962562 5.260016 3.833389 3.833581 2.490822 2.491703 3.606729 0.000000 4.830325 4.448075 3.461794 2.948018 5.601846 5.991726 5.434739 5.003751 3.554978 2.195639 5.000139 2.896439 3.286672 1.103291 6.492255 6.109949 5.162149 6.849506 5.872556 6.460848 5.441946 6.450840 5.527866 4.670014 5.116054 6.071794 5.521142 5.224965 5.691496 3.833454 2.825952 2.193328 3.287728 3.737404 4.198948 1.777355 0.000000 4.833200 4.449475 3.464452 2.949464 5.993005 5.607184 5.004637 5.435368 3.557572 2.195680 5.003284 2.897287 3.285325 1.103309 6.850922 6.462671 5.872017 6.497121 5.168859 6.115838 4.671546 6.073030 5.115428 5.442447 5.527874 6.451710 5.229661 5.522172 5.695349 3.833536 2.193248 2.826638 3.736446 3.285164 4.197769 1.777311 1.782535 0.000000 0.7484661 0.6523341 0.4144884 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= 186 186 186 186 186 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43144 LenC2= 8391 LenP2D= 27952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.27D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -546.543046910542 -546.680801611021 -0.137754700479 -546.979087800603 -0.298286189583 -546.981081007275 -0.001993206671 -546.994931164138 -0.013850156863 -546.995221703304 -0.000290539166 -546.995230777909 -0.000009074605 -546.995443726380 -0.000212948471 -546.995444420074 -0.000000693694 -546.995444350382 0.000000069693 -546.995444461559 -0.000000111177 -546.995444480197 -0.000000018639 -546.995444480356 -0.000000000159 -546.995444480439 -0.000000000084 -546.995444480457 -0.000000000018 -546.995444480 15 5.453584672021e+02 -3.247135394545e+03 1.165713051191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30608942e-04 -2.23221514e-01 -5.25497978e-04 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 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 -0.031060364 0.008200258 0.000005394 0.030858934 0.008346624 0.000082954 -0.018430358 -0.002604483 -0.000026339 0.018425089 -0.002495938 -0.000045505 -0.004039869 0.007405004 0.010869130 -0.004135550 0.007388844 -0.010857386 0.004141012 0.007459451 -0.010822286 0.004151237 0.007512421 0.010798823 -0.013466765 -0.003860480 0.000073444 0.013570726 -0.003772742 -0.000024683 -0.001108146 -0.001236838 -0.000066534 -0.066217773 -0.015030653 -0.000044616 0.001018187 -0.001266929 -0.000051596 0.066205552 -0.014987857 0.000092039 0.001870682 0.007402041 0.001372479 -0.006639911 -0.001967591 -0.002432160 0.002935528 -0.002300019 0.003978200 0.001872879 0.007401005 -0.001389606 0.002920579 -0.002289525 -0.003964364 -0.006541802 -0.001959906 0.002433869 -0.002936689 -0.002323432 -0.003978316 -0.001883089 0.007347138 -0.001370654 0.006630630 -0.001945269 0.002416950 -0.002928379 -0.002321838 0.003965187 0.006619185 -0.001948292 -0.002421780 -0.001882519 0.007334782 0.001356353 -0.005920870 -0.005302801 -0.005155349 -0.005935689 -0.005351354 0.005187661 0.001121545 0.008560092 0.000013731 -0.012961098 -0.001061295 -0.000002777 0.013734938 -0.001801020 0.003215488 0.013705981 -0.001788943 -0.003225837 0.005950277 -0.005321653 0.005197038 0.005935678 -0.005301938 -0.005155952 -0.001150066 0.008560782 -0.000004028 0.012980128 -0.001043657 0.000002816 -0.013711795 -0.001817328 -0.003248643 -0.013698034 -0.001816659 0.003226856 0.066217773 0.011604205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -547.049631586963 -547.049731597414 -0.000100010451 -547.049730889561 0.000000707854 -547.049732487710 -0.000001598150 -547.050038754007 -0.000306266297 -547.050039233995 -0.000000479988 -547.050039060548 0.000000173447 -547.050039372097 -0.000000311549 -547.050039373624 -0.000000001527 -547.050039373723 -0.000000000098 -547.050039373732 -0.000000000010 -547.050039373751 -0.000000000019 -547.050039374 12 5.439392908500e+02 -3.190411778760e+03 1.138142174562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.899815 -9.899797 -9.898808 -9.898784 -9.885744 -9.885622 -9.880867 -9.880862 -9.879916 -9.879902 -9.871677 -9.871671 -9.871655 -9.871643 -0.773335 -0.711822 -0.707018 -0.665438 -0.640914 -0.616921 -0.615697 -0.608859 -0.590499 -0.567778 -0.547041 -0.461859 -0.457343 -0.419265 -0.406652 -0.402080 -0.384688 -0.377027 -0.371253 -0.369089 -0.364273 -0.352109 -0.349759 -0.343677 -0.337007 -0.333981 -0.330855 -0.329389 -0.325509 -0.319152 -0.311388 -0.306427 -0.304669 -0.288193 -0.267785 -0.255558 -0.240042 -0.235436 -0.228615 -0.160716 -0.042384 0.069027 0.074259 0.083082 0.088268 0.103190 0.110308 0.113065 0.116266 0.128032 0.128580 0.129138 0.132137 0.143267 0.146919 0.148348 0.148961 0.156116 0.160033 0.161776 0.170379 0.172254 0.177547 0.185386 0.187856 0.190119 0.191347 0.196619 0.209956 0.214699 0.229360 0.229417 0.237494 0.240045 0.247359 0.253089 0.257133 0.266956 0.278748 0.291104 0.295208 0.301322 0.308357 0.309317 0.324114 0.325756 0.339652 0.344142 0.357797 0.365875 0.372125 0.381841 0.383198 0.384015 0.408037 0.421951 0.427025 0.432844 0.434892 0.452245 0.461810 0.462077 0.471611 0.489869 0.491469 0.496630 0.508483 0.528028 0.538556 0.540086 0.554411 0.558455 0.590740 0.592471 0.616289 0.637244 0.651017 0.711969 0.787408 0.790312 0.811351 0.838088 0.870984 0.873503 0.926619 0.932146 0.948911 0.949463 0.992127 1.009546 1.021619 1.035865 1.045000 1.060573 1.063474 1.072491 1.087634 1.089321 1.112826 1.116360 1.120194 1.143914 1.174945 1.176753 1.179402 1.200838 1.208800 1.222506 1.227086 1.249022 1.258682 1.260585 1.275586 1.277152 1.336571 1.345551 1.413217 1.435261 1.445925 1.557968 22.388092 22.543676 22.599778 22.620251 22.620662 22.638267 22.648498 22.660882 22.693556 22.701456 22.705000 22.783791 22.796276 22.857784 15.960613 15.957040 15.955331 15.958069 15.955630 15.953844 15.955631 15.955951 15.954918 15.956464 15.954559 15.955367 15.956483 15.957865 1.362586 1.424810 1.398490 1.388716 1.374148 1.334531 1.280711 1.395536 1.408482 1.528956 1.400288 1.389131 1.457792 0.958906 1.237055 0.990491 0.901707 0.995322 0.955662 0.911028 1.058575 1.068957 1.088418 0.936900 1.125647 0.981118 1.017065 1.166479 1.086490 1.164478 1.133871 1.098594 1.102270 1.251387 1.317278 1.499535 1.559457 1.387568 1.169319 1.274128 1.371364 1.627712 1.075350 1.121088 1.044071 1.165199 1.091118 1.518158 0.920782 1.136596 1.077580 0.866109 0.930160 1.039145 0.950208 0.997659 1.028226 1.215924 1.224185 1.116697 1.080180 0.908352 1.130526 1.122229 1.067665 1.132462 1.081828 1.179117 0.878657 1.444182 1.389306 1.318245 1.298672 1.104267 1.422271 1.270647 1.069239 1.001658 1.603559 1.253309 1.372798 1.335692 1.395609 1.534517 1.452807 1.269584 1.280904 1.948435 1.710325 1.841984 2.195230 1.635892 2.275834 2.422046 1.961710 1.166726 2.551847 2.619298 2.046903 1.641448 2.607838 1.988720 2.256540 2.042319 1.300634 2.244227 2.891893 2.080182 1.746153 1.433163 2.426415 1.840707 1.948624 1.855373 1.966051 2.143743 1.641311 3.016059 2.240825 2.209412 2.446940 1.984290 2.773622 3.091348 3.145878 2.988398 3.047547 2.996236 2.830207 3.088332 2.562617 2.684306 3.160654 2.586704 2.654673 2.738725 2.762475 2.644227 2.620579 2.729615 2.719915 2.782396 2.575522 2.602739 2.614861 3.109119 2.707191 2.987621 2.575351 2.999841 2.677532 2.587177 2.807855 2.685477 2.808244 2.752094 2.907059 2.793910 2.810155 3.744277 57.418305 57.408911 57.409435 57.385246 57.398687 57.398498 57.392573 57.386978 57.388840 57.390800 57.400092 57.411626 57.406920 57.390990 5.439392908500D+02 PT1646.200S 2017-07-10T14:44:52.000+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 36 37 38 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 0.146006 0.146059 0.136219 0.136164 -0.748215 -0.748080 -0.748232 -0.748252 0.215730 0.215730 -0.828157 -0.853666 -0.828124 -0.853730 0.207317 0.210278 0.221395 0.207276 0.221335 0.210238 0.221392 0.207281 0.210299 0.221409 0.210268 0.207268 0.229967 0.230002 0.236074 0.238292 0.234031 0.234019 0.230008 0.229951 0.236106 0.238318 0.234023 0.233997 0.00000 -9.88562 -9.88087 -9.88086 -9.87992 -9.87990 -9.87168 -9.87167 -9.87165 -9.87164 -0.77334 -0.71182 -0.70702 -0.66544 -0.64091 -0.61692 -0.61570 -0.60886 -0.59050 -0.56778 -0.54704 -0.46186 -0.45734 -0.41926 -0.40665 -0.40208 -0.38469 -0.37703 -0.37125 -0.36909 -0.36427 -0.35211 -0.34976 -0.34368 -0.33701 -0.33398 -0.33086 -0.32939 -0.32551 -0.31915 -0.31139 -0.30643 -0.30467 -0.28819 -0.26779 -0.25556 -0.24004 -0.23544 -0.22861 -0.16072 -0.04238 0.06903 0.07426 0.08308 0.08827 0.10319 0.11031 0.11306 0.11627 0.12803 0.12858 0.12914 0.13214 0.14327 0.14692 0.14835 0.14896 0.15612 0.16003 0.16178 0.17038 0.17225 0.17755 0.18539 0.18786 0.19012 0.19135 0.19662 0.20996 0.21470 0.22936 0.22942 0.23749 0.24005 0.24736 0.25309 0.25713 0.26696 0.27875 0.29110 0.29521 0.30132 0.30836 0.30932 0.32411 0.32576 0.33965 0.34414 0.35780 0.36588 0.37213 0.38184 0.38320 0.38401 0.40804 0.42195 0.42702 0.43284 0.43489 0.45225 0.46181 0.46208 0.47161 0.48987 0.49147 0.49663 0.50848 0.52803 0.53856 0.54009 0.55441 0.55845 0.59074 0.59247 0.61629 0.63724 0.65102 0.71197 0.78741 0.79031 0.81135 0.83809 0.87098 0.87350 0.92662 0.93215 0.94891 0.94946 0.99213 1.00955 1.02162 1.03587 1.04500 1.06057 1.06347 1.07249 1.08763 1.08932 1.11283 1.11636 1.12019 1.14391 1.17495 1.17675 1.17940 1.20084 1.20880 1.22251 1.22709 1.24902 1.25868 1.26058 1.27559 1.27715 1.33657 1.34555 1.41322 1.43526 1.44593 1.55797 22.38809 22.54368 22.59978 22.62025 22.62066 22.63827 22.64850 22.66088 22.69356 22.70146 22.70500 22.78379 22.79628 22.85778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.89981 -9.89980 -9.89881 -9.89878 -9.88574 -9.88562 -9.88087 -9.88086 -9.87992 -9.87990 -9.87168 -9.87167 -9.87165 -9.87164 -0.77334 -0.71182 -0.70702 -0.66544 -0.64091 -0.61692 -0.61570 -0.60886 -0.59050 -0.56778 -0.54704 -0.46186 -0.45734 -0.41926 -0.40665 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0.35400 0.04458 -0.88584 -0.86690 -0.10131 -0.12410 -0.60152 0.10451 0.25222 -0.32231 -0.43573 -0.46182 -0.52333 0.60007 -0.13218 -0.20427 -0.36325 0.19118 -0.22818 -0.29097 -1.47378 0.04369 0.02187 -0.07463 1.73144 -0.35526 0.75889 0.05312 -0.21666 0.37289 0.33928 0.09527 0.26246 -0.04544 0.01723 0.00290 -0.05301 -0.01108 0.03100 -0.01378 -0.04334 0.14421 0.01299 -0.00031 -0.01980 -0.01646 0.02726 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.17443 0.81378 0.72235 0.56808 0.84122 0.85066 0.85435 0.05024 0.03199 -0.01985 1.17443 0.81378 0.72235 0.56810 0.84118 0.85069 0.85435 0.05058 0.03163 -0.01984 1.17447 0.81375 0.74933 0.45186 0.88452 0.88040 0.79186 -0.04977 -0.05868 0.22268 1.17447 0.81375 0.74933 0.45188 0.88463 0.88028 0.79187 -0.04987 -0.05858 0.22268 1.17426 0.81421 0.72470 0.71698 0.90746 0.90742 0.88856 0.20012 0.21275 0.17698 1.17426 0.81421 0.72470 0.71700 0.90740 0.90740 0.88866 0.19995 0.21272 0.17710 1.17426 0.81421 0.72470 0.71698 0.90749 0.90740 0.88854 0.20012 0.21278 0.17695 1.17426 0.81421 0.72470 0.71700 0.90743 0.90735 0.88868 0.19994 0.21270 0.17714 1.17443 0.81389 0.74647 0.44687 0.89170 0.88614 0.76741 -0.03907 -0.11376 0.24167 1.17443 0.81389 0.74647 0.44687 0.89179 0.88605 0.76741 -0.03902 -0.11383 0.24167 1.17423 0.81424 0.72454 0.72806 0.87643 0.93173 0.91196 0.17599 0.25740 0.21806 1.17421 0.81425 0.72345 0.74085 0.93165 0.87309 0.92036 0.20693 0.16408 0.23687 1.17423 0.81424 0.72454 0.72806 0.87648 0.93168 0.91196 0.17610 0.25732 0.21805 1.17421 0.81425 0.72345 0.74085 0.93165 0.87310 0.92036 0.20701 0.16399 0.23687 0.51112 0.28625 0.51292 0.28202 0.51294 0.26721 0.51112 0.28628 0.51295 0.26723 0.51293 0.28202 0.51294 0.26721 0.51112 0.28625 0.51292 0.28202 0.51295 0.26723 0.51293 0.28203 0.51112 0.28627 0.50822 0.26630 0.50822 0.26631 0.51743 0.24814 0.51232 0.26699 0.51125 0.26498 0.51124 0.26501 0.50822 0.26630 0.50822 0.26630 0.51742 0.24814 0.51231 0.26699 0.51125 0.26498 0.51124 0.26501 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 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 0.112756 0.112749 0.139581 0.139565 -0.723446 -0.723397 -0.723440 -0.723400 0.184256 0.184283 -0.812638 -0.785730 -0.812653 -0.785730 0.202635 0.205064 0.219850 0.202601 0.219828 0.205056 0.219844 0.202634 0.205065 0.219828 0.205040 0.202608 0.225478 0.225468 0.234432 0.220699 0.223764 0.223747 0.225479 0.225474 0.234440 0.220698 0.223765 0.223745 0.00000 2.18495793e-04 -2.00725431e-01 -1.38882435e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 -0.5102 0.0000 0.5102 -85.5115 -85.8292 -90.8391 0.0002 0.0018 -0.0004 1.8818 1.5641 -3.4459 0.0002 0.0018 -0.0004 0.0399 -2.2084 0.0478 -0.0101 -8.1944 0.0155 0.0082 -3.3616 0.0150 -0.0081 -1994.3814 -1740.6297 -465.5141 -0.1138 -0.0974 -0.1375 0.0754 -0.0799 0.0900 -624.4773 -424.2782 -374.8842 0.0271 -0.0538 -0.0490 0 -547.0500394 5.179E-9 1.354E-4 1.3990531,1.1628633,-2.5619165,0.0001749,0.0013532,-0.0002978 C01 [X(C14H24)] 0.0002185 -0.2007254 -0.0000139 @ -0.000152811 -0.000134451 -0.000024938 0.000151764 -0.000138252 0.000023633 0.000397105 0.000276458 0.000025752 -0.000395343 0.000282677 -0.000029932 0.000099662 0.000020961 -0.000024347 0.000095520 0.000031300 0.000029220 -0.000099745 0.000024831 0.000023753 -0.000092976 0.000029360 -0.000028790 0.000141987 -0.000356227 -0.000008688 -0.000140024 -0.000354473 0.000014625 -0.000142210 -0.000003508 0.000007905 0.000138559 0.000388888 -0.000008793 0.000138688 -0.000005100 -0.000004634 -0.000141211 0.000386458 0.000007281 0.000049458 0.000151222 -0.000006341 -0.000059506 -0.000060080 0.000005726 0.000022850 -0.000022538 0.000095557 0.000049360 0.000152803 0.000006202 0.000021159 -0.000021696 -0.000092972 -0.000056275 -0.000052561 -0.000009579 -0.000022473 -0.000022838 -0.000095263 -0.000048982 0.000149905 0.000006398 0.000061187 -0.000060342 -0.000004970 -0.000021709 -0.000021586 0.000092887 0.000057375 -0.000054314 0.000008788 -0.000049806 0.000152409 -0.000005932 0.000007008 -0.000012882 -0.000086739 0.000006233 -0.000013784 0.000087282 -0.000154119 0.000207809 0.000002450 -0.000257369 -0.000294668 -0.000004065 0.000023620 -0.000125547 -0.000164809 0.000011312 -0.000132052 0.000169101 -0.000005672 -0.000012596 0.000087051 -0.000007804 -0.000014815 -0.000087762 0.000152665 0.000210570 -0.000004468 0.000257776 -0.000294255 0.000003880 -0.000023549 -0.000124611 0.000164564 -0.000011702 -0.000132477 -0.000169034 168.14979999999997 AuxInfo=1/0/N:11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:38CCC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s4;s9;s9;s10;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000136913 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:38CCC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s4;s9;s9;s10;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18809.inp" -scrdir="/scratch/" chk=000136913-Freq.chk nprocshared=4 mem=3GB #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 000136913 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000397 0.000135 0.010036 0.003319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.877190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.2802770275 188 432 188 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:38CCC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s4;s9;s9;s10;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620690 0.000000 1.560649 2.207471 0.000000 2.207470 1.560655 1.503861 0.000000 1.548766 2.665572 2.621007 3.351706 0.000000 1.548758 2.665597 2.621076 3.352698 2.523300 0.000000 2.665554 1.548766 3.351661 2.620972 3.847556 2.904090 0.000000 2.665568 1.548757 3.352744 2.621167 2.904071 3.846784 2.523297 0.000000 2.649497 3.578157 1.372476 2.692610 3.356971 3.356070 4.649779 4.651717 0.000000 3.578156 2.649516 2.692597 1.372474 4.649875 4.651620 3.356895 3.356281 3.568432 0.000000 3.164041 4.529748 2.532827 4.020599 3.440982 3.439395 5.536491 5.538360 1.522172 5.045020 0.000000 4.069821 4.676030 2.581670 3.403618 4.787303 4.786191 5.691959 5.694594 1.528479 3.742936 2.534282 0.000000 4.529830 3.164156 4.020632 2.532870 5.536647 5.538406 3.441059 3.439687 5.045042 1.522170 6.483332 5.256530 0.000000 4.675966 4.069807 3.403533 2.581631 5.692030 5.694365 4.787166 4.786426 3.742850 1.528474 5.256456 3.271189 2.534261 0.000000 2.200469 2.960390 3.556165 4.035124 1.106742 2.817916 3.869591 2.872233 4.415362 5.302747 4.452602 5.861022 5.958192 6.499817 0.000000 2.201544 3.622583 3.029555 4.105474 1.105084 2.726068 4.718513 4.006431 3.338922 5.418536 2.929994 4.781518 6.455960 6.288830 1.780171 0.000000 2.212908 2.914114 2.792456 3.335931 1.103095 3.501458 4.324951 2.767887 3.467042 4.462858 3.744812 4.698599 5.327313 5.413020 1.790214 1.779463 0.000000 2.200453 2.960266 3.556180 4.035864 2.818045 1.106744 2.872875 3.868029 4.414655 5.304201 4.451415 5.860053 5.959715 6.501833 2.661648 3.117798 3.854072 0.000000 2.212894 2.914269 2.792470 3.337673 3.501440 1.103091 2.767307 4.324421 3.465339 4.466032 3.742047 4.696444 5.330573 5.417239 3.854021 3.733267 4.376543 1.790209 0.000000 2.201551 3.622615 3.029765 4.106382 2.725957 1.105079 4.006415 4.717874 3.338247 5.420134 2.928367 4.780667 6.457531 6.291076 3.117399 2.461038 3.733277 1.780167 1.779458 0.000000 2.914175 2.212920 3.335881 2.792350 4.325028 2.768018 1.103096 3.501459 4.462718 3.466782 5.327189 5.412824 3.744683 4.698233 4.497692 5.026876 4.906806 2.928951 2.218644 3.807633 0.000000 2.960276 2.200461 4.034998 3.556112 3.869521 2.872109 1.106743 2.817959 5.302544 4.415316 5.957880 6.499647 4.452770 5.860893 3.598264 4.699068 4.497565 2.419460 2.926904 3.939815 1.790205 0.000000 3.622574 2.201542 4.105507 3.029612 4.718485 4.006456 1.105084 2.726015 5.418543 3.338977 6.455887 6.288904 2.930186 4.781557 4.699099 5.669011 5.026761 3.940407 3.807203 5.106702 1.779465 1.780179 0.000000 2.914397 2.212914 3.337803 2.792520 2.767536 4.324579 3.501439 1.103093 4.466268 3.465452 5.330719 5.417580 3.742115 4.696622 2.927310 3.807390 2.218752 4.496255 4.906809 5.026579 4.376547 3.854112 3.733159 0.000000 3.622616 2.201568 4.106577 3.030044 4.006414 4.717826 2.725836 1.105080 5.420406 3.338737 6.457627 6.291551 2.928942 4.781237 3.939868 5.106699 3.807591 4.697624 5.026357 5.668474 3.733174 3.117267 2.460853 1.779464 0.000000 2.960040 2.200423 4.035729 3.556192 2.872556 3.867881 2.818147 1.106742 5.304072 4.414839 5.959384 6.501850 4.451813 5.860229 2.419284 3.940116 2.928504 3.595669 4.495986 4.697559 3.854165 2.661813 3.117900 1.790205 1.780156 0.000000 3.930077 5.258615 3.261957 4.687222 4.399521 3.854959 6.060384 6.421453 2.172599 5.621949 1.109295 2.782193 7.076394 5.691461 5.347512 3.849650 4.811009 4.884211 3.917548 3.230631 5.661149 6.486212 6.992480 6.314058 7.300188 6.842567 0.000000 3.931430 5.260167 3.262443 4.687662 3.858545 4.398947 6.421114 6.064660 2.172530 5.621664 1.109292 2.781518 7.076522 5.689858 4.887653 3.233937 3.922735 5.347648 4.808894 3.848627 6.311521 6.843012 7.299996 5.667255 6.996583 6.490568 1.774947 0.000000 2.726571 4.285181 2.693069 4.170539 2.779063 2.778327 5.224898 5.225719 2.203982 5.377736 1.097514 3.509617 6.702472 5.863033 3.663634 2.090233 3.325980 3.663203 3.324698 2.089400 5.100041 5.452673 6.228837 5.101738 6.229610 5.453155 1.785799 1.785770 0.000000 4.821298 5.636494 3.459377 4.458461 5.379026 5.376593 6.646296 6.649892 2.172134 4.846506 2.515351 1.103973 6.358450 4.292484 6.471672 5.158060 5.320698 6.469564 5.316208 5.155827 6.317821 7.387236 7.309818 6.324373 7.313318 7.390383 2.491151 2.491418 3.606712 0.000000 4.448077 4.830376 2.948074 3.461895 5.434849 5.003487 5.601741 5.991939 2.195647 3.555061 3.286709 1.103291 5.000203 2.896432 6.450934 5.527823 5.442266 6.071616 4.669781 5.115437 5.161892 6.492037 6.110014 5.872853 6.461309 6.849531 3.287951 3.737230 4.199034 1.777358 0.000000 4.449567 4.833360 2.949527 3.464594 5.004871 5.435234 5.993043 5.607557 2.195696 3.557739 3.285330 1.103311 5.003429 2.897371 6.073313 5.115449 4.672008 6.451671 5.442327 5.527427 5.871896 6.850908 6.462852 5.169311 6.116502 6.497303 3.736699 3.285021 4.197644 1.777316 1.782541 0.000000 5.258896 3.930444 4.687309 3.262069 6.060830 6.421669 4.399835 3.855700 5.621966 2.172560 7.076424 5.691425 1.109294 2.781941 6.486909 6.992786 5.661580 6.843128 6.314015 7.300246 4.811006 5.348002 3.850074 3.918027 3.231777 4.885099 7.740494 7.534080 7.347553 6.771214 5.521023 5.229688 0.000000 5.260039 3.931299 4.687600 3.262393 6.421085 6.064414 3.858246 4.399014 5.621631 2.172549 7.076448 5.689962 1.109293 2.781686 6.843072 7.299903 6.311536 6.490573 5.666801 6.996197 3.922207 4.887409 3.233758 4.808851 3.848925 5.347796 7.533966 7.740063 7.348378 6.769210 5.225061 5.522405 1.774938 0.000000 4.285404 2.726811 4.170701 2.693214 5.225046 5.226075 2.779517 2.778438 5.377884 2.204033 6.702592 5.863214 1.097518 3.509634 5.452979 6.228963 5.099998 5.453806 5.101964 6.229859 3.326356 3.664158 2.090785 3.324444 2.089596 3.663537 7.347636 7.348560 6.743353 6.962738 5.691729 5.695520 1.785778 1.785772 0.000000 5.636470 4.821337 4.458397 3.459371 6.646417 6.649702 5.378943 5.376915 4.846419 2.172153 6.358372 4.292448 2.515356 1.103973 7.387484 7.309787 6.318055 7.390439 6.324033 7.312878 5.320345 6.471625 5.158159 5.316430 5.156510 6.469878 6.771239 6.769099 6.962562 5.260017 3.833388 3.833580 2.490823 2.491703 3.606729 0.000000 4.830325 4.448075 3.461794 2.948018 5.601846 5.991726 5.434739 5.003751 3.554978 2.195638 5.000140 2.896439 3.286672 1.103290 6.492256 6.109949 5.162149 6.849506 5.872556 6.460848 5.441946 6.450840 5.527866 4.670014 5.116053 6.071793 5.521141 5.224965 5.691497 3.833455 2.825952 2.193328 3.287727 3.737404 4.198949 1.777355 0.000000 4.833200 4.449475 3.464452 2.949463 5.993005 5.607184 5.004637 5.435367 3.557571 2.195680 5.003284 2.897288 3.285324 1.103309 6.850923 6.462671 5.872017 6.497120 5.168859 6.115838 4.671546 6.073030 5.115428 5.442447 5.527873 6.451709 5.229660 5.522172 5.695349 3.833537 2.193249 2.826639 3.736446 3.285163 4.197769 1.777311 1.782535 0.000000 C14H24 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 0 168.14979999999997 AuxInfo=1/0/N:11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3/rA:38CCC3C3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s4;s9;s9;s10;s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7484661 0.6523341 0.4144884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43144 LenC2= 8391 LenP2D= 27952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.27D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -546.643838622032 -546.778827801211 -0.134989179179 -547.043298217850 -0.264470416638 -547.037813804409 0.005484413441 -547.049366782516 -0.011552978107 -547.049725460484 -0.000358677968 -547.049732240285 -0.000006779801 -547.050038765107 -0.000306524822 -547.050039327456 -0.000000562349 -547.050039328127 -0.000000000671 -547.050039386145 -0.000000058018 -547.050039387223 -0.000000001078 -547.050039387511 -0.000000000288 -547.050039387537 -0.000000000026 -547.050039387544 -0.000000000008 -547.050039388 15 5.439392935163e+02 -3.190411782070e+03 1.138142172138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 402653184 MDV= 244701690 LenX= 244701690 LenY= 244665905 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210733. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.24D-15 1.00D-09 XBig12= 4.09D+02 1.68D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.24D-15 1.00D-09 XBig12= 1.62D+02 3.92D+00. 114 vectors produced by pass 2 Test12= 7.24D-15 1.00D-09 XBig12= 3.43D-01 1.19D-01. 114 vectors produced by pass 3 Test12= 7.24D-15 1.00D-09 XBig12= 8.43D-05 1.24D-03. 45 vectors produced by pass 4 Test12= 7.24D-15 1.00D-09 XBig12= 2.69D-09 5.47D-06. 3 vectors produced by pass 5 Test12= 7.24D-15 1.00D-09 XBig12= 1.15D-13 4.33D-08. 2 vectors produced by pass 6 Test12= 7.24D-15 1.00D-09 XBig12= 1.90D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 506 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.132 -0.001 163.342 -0.006 0.000 114.302 357.569 -0.003 260.749 -0.020 0.002 189.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2440.300S 2017-07-10T14:55:28.000+02:00 -9.89981 -9.89980 -9.89881 -9.89878 -9.88574 -9.88562 -9.88087 -9.88086 -9.87992 -9.87990 -9.87168 -9.87167 -9.87165 -9.87164 -0.77334 -0.71182 -0.70702 -0.66544 -0.64091 -0.61692 -0.61570 -0.60886 -0.59050 -0.56778 -0.54704 -0.46186 -0.45734 -0.41926 -0.40665 -0.40208 -0.38469 -0.37703 -0.37125 -0.36909 -0.36427 -0.35211 -0.34976 -0.34368 -0.33701 -0.33398 -0.33086 -0.32939 -0.32551 -0.31915 -0.31139 -0.30643 -0.30467 -0.28819 -0.26779 -0.25556 -0.24004 -0.23544 -0.22861 -0.16072 -0.04238 0.06903 0.07426 0.08308 0.08827 0.10319 0.11031 0.11306 0.11627 0.12803 0.12858 0.12914 0.13214 0.14327 0.14692 0.14835 0.14896 0.15612 0.16003 0.16178 0.17038 0.17225 0.17755 0.18539 0.18786 0.19012 0.19135 0.19662 0.20996 0.21470 0.22936 0.22942 0.23749 0.24005 0.24736 0.25309 0.25713 0.26696 0.27875 0.29110 0.29521 0.30132 0.30836 0.30932 0.32411 0.32576 0.33965 0.34414 0.35780 0.36588 0.37213 0.38184 0.38320 0.38401 0.40804 0.42195 0.42702 0.43284 0.43489 0.45225 0.46181 0.46208 0.47161 0.48987 0.49147 0.49663 0.50848 0.52803 0.53856 0.54009 0.55441 0.55845 0.59074 0.59247 0.61629 0.63724 0.65102 0.71197 0.78741 0.79031 0.81135 0.83809 0.87098 0.87350 0.92662 0.93215 0.94891 0.94946 0.99213 1.00955 1.02162 1.03587 1.04500 1.06057 1.06347 1.07249 1.08763 1.08932 1.11283 1.11636 1.12019 1.14391 1.17495 1.17675 1.17940 1.20084 1.20880 1.22251 1.22709 1.24902 1.25868 1.26058 1.27559 1.27715 1.33657 1.34555 1.41322 1.43526 1.44593 1.55797 22.38809 22.54368 22.59978 22.62025 22.62066 22.63827 22.64850 22.66088 22.69356 22.70146 22.70500 22.78379 22.79628 22.85778 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 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 0.112752 0.112753 0.139575 0.139571 -0.723443 -0.723395 -0.723442 -0.723402 0.184257 0.184281 -0.812639 -0.785729 -0.812652 -0.785731 0.202635 0.205064 0.219850 0.202600 0.219827 0.205056 0.219845 0.202634 0.205066 0.219828 0.205040 0.202609 0.225479 0.225468 0.234432 0.220699 0.223764 0.223747 0.225479 0.225474 0.234439 0.220699 0.223766 0.223745 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 C C C C C C C C C C C C C C 0.112752 0.112753 0.139575 0.139571 -0.095895 -0.095912 -0.095897 -0.095925 0.184257 0.184281 -0.127259 -0.117519 -0.127260 -0.117522 0.00000 1.79221613e-05 2.00725006e-01 3.98578555e-05 1.94132292e+02 -8.09225958e-04 1.63341685e+02 -5.93385379e-03 3.56139769e-04 1.14301949e+02 -208.9365 -59.6750 -11.9020 -5.1030 -0.0006 -0.0004 -0.0003 13.3575 24.2275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -208.8833 -59.4749 24.0594 84.2354 115.3282 119.3596 133.5063 165.1706 186.6506 199.3140 200.6450 202.0823 263.6103 268.1346 268.5008 272.3238 290.9564 294.0358 311.4555 343.8528 346.1075 371.7463 376.3808 410.4842 433.7633 440.0133 535.7942 542.6668 563.0318 616.7210 703.8458 708.4417 781.2683 865.6685 901.2276 920.3869 933.0628 946.5962 948.6569 949.8894 954.6624 973.1654 976.2297 986.9706 992.9259 1031.5684 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