Gaussian 09 GINC-KIMIK2131 CBGUSER 000076722 EM64L-G09RevD.01 10-Jun-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 212.15929999999992 0 1 AuxInfo=1/0/N:15,16,11,10,17,9,4,12,7,8,3,13,6,5,14,2,1/E:(1,2)/CRV:8.3,10.3,12.3,13.3,15.3,16.1/rA:43OO1CCCC3CC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s4s6;s7;s5;s6;s9;s12;s1s2;s13;s13;s14;s3;s3;s4;s4;s5;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19869.inp" -scrdir="/scratch/" chk=000076722.chk nprocshared=8 mem=31GB #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 000076722 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 5 14 14 4 5 18 19 8 20 21 10 22 7 8 11 9 23 24 25 12 26 27 28 29 30 31 32 33 13 34 15 16 17 35 36 37 38 39 40 41 42 43 1.425 1.3661 1.2235 1.5355 1.5331 1.0978 1.0971 1.5044 1.094 1.0969 1.5223 1.0975 1.5145 1.3476 1.5076 1.5339 1.0981 1.0973 1.0893 1.5037 1.0925 1.0974 1.0957 1.0938 1.095 1.0955 1.0939 1.0909 1.3463 1.0898 1.502 1.5059 1.4988 1.091 1.0952 1.0952 1.0951 1.095 1.0951 1.0937 1.0928 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 4 4 4 5 5 18 3 3 3 8 8 20 1 1 1 3 3 10 7 7 8 6 6 6 9 9 23 4 4 6 7 7 7 12 12 26 5 5 5 28 28 29 6 6 6 31 31 32 9 9 13 12 12 15 1 1 2 13 13 13 35 35 36 13 13 13 38 38 39 14 14 14 41 41 42 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 5 18 19 18 19 19 8 20 21 20 21 21 3 10 22 10 22 22 8 11 11 9 23 24 23 24 24 6 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 15 16 16 2 17 17 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 115.6769 114.2376 107.2367 109.9088 108.7015 109.6111 106.8552 110.7936 110.1476 110.1793 112.1276 108.417 105.0038 109.1427 109.3496 108.5862 113.4674 108.3666 107.814 124.9651 115.1043 119.8986 114.0235 109.76 108.7832 109.0161 109.0251 105.9159 127.9372 114.6567 117.4047 112.8034 109.6629 108.0376 112.808 107.5552 105.585 110.7725 112.6829 110.6837 106.9043 108.3598 107.2371 109.7683 110.4899 115.0421 108.1085 106.9062 106.2358 128.1429 114.055 117.7742 125.3409 120.3335 114.3238 126.1898 109.7624 124.0478 114.0284 109.9534 109.9724 107.436 107.016 108.232 112.4501 110.2735 110.1957 107.6591 107.5632 108.5684 109.369 109.7844 109.8233 108.5845 108.5889 110.658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 5 5 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 20 20 21 21 1 1 1 3 3 3 22 22 22 8 8 8 11 11 11 7 7 11 11 7 7 7 8 8 8 6 6 6 23 23 23 24 24 24 7 7 26 26 27 27 9 9 34 34 12 12 12 16 16 16 12 12 12 15 15 15 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 10 22 2 17 8 20 21 8 20 21 8 20 21 1 10 22 1 10 22 1 10 22 6 25 6 25 6 25 28 29 30 28 29 30 28 29 30 9 23 24 9 23 24 4 25 4 25 31 32 33 31 32 33 12 26 27 12 26 27 12 26 27 13 34 13 34 13 34 15 16 15 16 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43 177.1481 -58.1946 59.2036 -29.9981 149.9775 -60.7941 174.5603 59.1796 178.6853 54.0397 -61.341 62.8841 -61.7615 -177.1422 -56.7567 -178.9681 61.3257 62.9447 -59.2667 -178.9728 179.4051 57.1937 -62.5125 -90.111 90.3402 33.403 -146.1458 148.8675 -30.6813 -53.8819 65.8273 -174.1004 68.2146 -172.0762 -52.004 -171.7649 -52.0557 68.0166 -119.4002 3.227 118.6914 62.6692 -174.7036 -59.2393 -177.842 1.6961 -0.0036 179.5344 55.0636 -64.0728 175.6603 -122.9802 117.8834 -2.3836 59.5912 -67.0484 178.3434 -63.4418 169.9186 55.3104 -178.6338 54.7266 -59.8816 -125.9359 56.05 -0.9917 -179.0058 115.0313 -62.9828 1.8311 -178.6934 179.7815 -0.743 -3.257 117.4652 -123.4511 177.2397 -62.038 57.0457 0.0133 120.181 -119.9789 179.5437 -60.2885 59.5516 179.8295 -61.1271 60.7573 -0.1943 118.8491 -119.2665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 258 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 43 43 43 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= 59088 LenC2= 10852 LenP2D= 34351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.61D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00094 0.00245 0.00376 0.00453 0.00484 0.00527 0.00599 0.00740 0.00804 0.00927 0.01303 0.01375 0.01584 0.01726 0.02276 0.02513 0.03038 0.03632 0.03827 0.04063 0.04173 0.04319 0.04604 0.04888 0.05181 0.05407 0.05519 0.05631 0.05747 0.06020 0.06629 0.06933 0.06960 0.07215 0.07263 0.07290 0.07331 0.07436 0.07751 0.08115 0.08607 0.09335 0.09449 0.09533 0.12428 0.12928 0.13004 0.13973 0.15531 0.15904 0.15959 0.15977 0.15991 0.15996 0.16000 0.16002 0.16006 0.16014 0.16015 0.16075 0.16123 0.16180 0.16289 0.16444 0.16982 0.17724 0.19944 0.21744 0.21972 0.22260 0.22564 0.24070 0.24667 0.24967 0.25042 0.25473 0.26072 0.27028 0.28930 0.29468 0.30054 0.30694 0.30742 0.31669 0.31764 0.31976 0.32117 0.32251 0.32930 0.33290 0.33888 0.33905 0.33964 0.33970 0.33995 0.34060 0.34092 0.34162 0.34183 0.34188 0.34239 0.34240 0.34314 0.34372 0.34389 0.34430 0.34432 0.34487 0.34522 0.34564 0.34680 0.34759 0.34838 0.34916 0.35124 0.36961 0.41022 0.51976 0.54870 0.56146 0.65899 0.91997 RFO step: Lambda=-5.07053357D-08. 1 2 3 0.00426192 0.00002449 0.00000000 0.00002367 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.85803 2.63375 2.37106 2.94375 2.89928 2.09398 2.09400 2.87468 2.09396 2.08779 2.89849 2.08726 2.88010 2.57904 2.86998 2.95108 2.09275 2.09817 2.07985 2.86903 2.09138 2.10035 2.08770 2.08515 2.08930 2.09313 2.09456 2.08467 2.57906 2.08223 2.87201 2.87595 2.86346 2.08391 2.09480 2.09515 2.08522 2.09571 2.09691 2.07765 2.08683 2.08494 2.04709 1.99404 1.91154 1.90808 1.91164 1.86232 1.87193 1.98500 1.88385 1.89027 1.93455 1.90335 1.86241 1.85653 1.88842 1.87018 1.98779 1.92802 1.92741 2.10368 2.02323 2.15589 1.98416 1.91110 1.91691 1.89309 1.88738 1.86744 2.21815 2.01937 2.04471 1.96304 1.91416 1.87604 1.94079 1.91675 1.84844 1.93461 1.93371 1.91683 1.90162 1.89099 1.88487 1.93269 1.93671 1.96486 1.86212 1.88694 1.87640 2.23571 2.00368 2.04366 2.16991 2.10720 2.00600 2.16138 1.92672 2.19507 1.97537 1.93340 1.92745 1.88840 1.87783 1.85658 1.95411 1.93715 1.93455 1.89320 1.88605 1.85515 1.91505 1.91762 1.92625 1.91140 1.92091 1.87217 2.60099 -1.53985 0.53853 -0.01855 3.11952 -0.87820 -3.03234 1.24068 -3.02983 1.09922 -0.91095 1.20701 -0.94713 -2.95730 -1.01944 -3.09792 1.00445 1.13213 -0.94635 -3.12716 -3.13021 1.07450 -1.10632 -1.35905 1.73408 0.76721 -2.42284 2.81256 -0.37749 -1.02547 1.08794 -3.11443 1.03478 -3.13500 -1.05419 -3.06727 -0.95386 1.12695 -1.93480 0.18546 2.23125 1.17816 -2.98476 -0.93898 3.08017 -0.01235 -0.03053 -3.12305 0.84885 -1.21570 2.96352 -2.32232 1.89631 -0.20766 1.07185 -1.09755 -3.09942 -1.05841 3.05538 1.05351 -3.07779 1.03600 -0.96587 -2.55716 0.60274 -0.40254 2.75736 1.63761 -1.48568 -0.00002 -3.12819 3.12291 -0.00526 0.06468 2.18913 -2.04176 -3.08963 -0.96519 1.08712 -0.07726 2.04114 -2.18469 3.07656 -1.08823 0.96912 3.04962 -1.13115 0.92989 -0.09557 2.00685 -2.21530 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00027 -0.00015 0.00007 0.00004 0.00004 0.00005 -0.00004 0.00011 -0.00002 0.00002 0.00004 0.00004 0.00015 0.00001 0.00003 -0.00020 0.00002 0.00003 0.00000 0.00011 0.00004 0.00000 0.00003 -0.00001 -0.00003 0.00007 -0.00005 -0.00007 0.00007 -0.00002 -0.00011 0.00010 0.00002 0.00002 0.00001 0.00003 -0.00002 0.00007 -0.00009 0.00001 0.00011 -0.00008 0.00020 -0.00003 0.00000 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-0.00010 0.00015 -0.00079 -0.00055 0.00461 0.00475 0.00452 0.00528 0.00542 0.00519 0.00019 0.00034 0.00043 0.00040 0.00056 0.00065 0.00038 0.00054 0.00063 -0.00198 -0.00181 -0.00201 -0.00184 -0.00227 -0.00210 0.00017 0.00039 0.00000 0.00022 0.00074 0.00068 0.00071 0.00053 0.00047 0.00051 -0.00068 -0.00112 -0.00102 -0.00048 -0.00093 -0.00082 -0.00816 -0.00902 -0.00890 -0.00840 -0.00926 -0.00914 0.00001 0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00006 0.00006 -0.00004 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00007 -0.00006 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00007 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00005 0.00000 0.00002 0.00002 0.00006 0.00000 -0.00002 0.00004 -0.00008 0.00000 0.00000 -0.00017 0.00018 -0.00030 0.00022 0.00007 0.00009 0.00009 0.00006 -0.00034 -0.00063 -0.00024 -0.00032 -0.00030 -0.00021 -0.00029 -0.00027 -0.00021 -0.00030 -0.00028 -0.00007 -0.00005 -0.00002 -0.00009 -0.00008 -0.00005 -0.00009 -0.00007 -0.00004 0.00019 0.00021 0.00030 0.00032 0.00027 0.00029 -0.00004 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 -0.00004 -0.00007 -0.00005 0.00015 0.00017 0.00017 0.00024 0.00026 0.00026 -0.00007 -0.00009 -0.00017 -0.00019 0.00079 0.00082 0.00076 0.00088 0.00091 0.00085 0.00018 0.00015 0.00014 0.00015 0.00011 0.00011 0.00017 0.00014 0.00013 -0.00003 -0.00015 0.00001 -0.00011 0.00000 -0.00013 -0.00001 -0.00018 0.00012 -0.00006 -0.00015 -0.00013 -0.00013 0.00002 0.00003 0.00004 0.00027 0.00035 0.00034 0.00011 0.00019 0.00018 -0.00469 -0.00517 -0.00508 -0.00499 -0.00547 -0.00538 -0.00025 -0.00014 0.00007 0.00000 0.00008 0.00005 -0.00005 0.00014 -0.00001 0.00001 0.00004 0.00003 0.00016 0.00001 0.00003 -0.00020 0.00002 0.00003 0.00001 0.00012 0.00005 0.00000 0.00003 0.00000 -0.00003 0.00008 -0.00005 -0.00007 0.00006 -0.00002 -0.00011 0.00009 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00006 -0.00009 0.00003 0.00016 -0.00014 0.00026 -0.00008 0.00001 0.00010 -0.00012 0.00008 0.00002 -0.00001 0.00018 -0.00010 0.00004 -0.00002 -0.00010 0.00000 -0.00005 0.00012 -0.00008 0.00007 -0.00004 -0.00005 -0.00005 0.00012 0.00019 -0.00024 -0.00006 -0.00001 0.00019 -0.00009 -0.00001 0.00002 -0.00002 0.00006 0.00007 0.00015 -0.00017 0.00005 -0.00017 -0.00006 0.00008 -0.00010 -0.00002 -0.00006 0.00017 -0.00025 0.00004 0.00010 -0.00003 -0.00001 0.00014 -0.00020 0.00014 0.00006 -0.00005 -0.00008 0.00013 -0.00003 0.00021 -0.00018 -0.00002 -0.00001 0.00013 -0.00002 -0.00006 -0.00003 -0.00010 -0.00003 0.00009 -0.00021 0.00021 0.00005 -0.00003 -0.00044 0.00056 -0.00085 0.00062 0.00012 -0.00057 -0.00069 -0.00071 -0.00067 -0.00119 -0.00081 -0.00099 -0.00091 -0.00060 -0.00078 -0.00070 -0.00068 -0.00086 -0.00078 -0.00057 -0.00047 -0.00040 -0.00071 -0.00061 -0.00054 -0.00071 -0.00061 -0.00054 0.00084 0.00061 0.00110 0.00087 0.00099 0.00076 0.00144 0.00143 0.00162 0.00136 0.00135 0.00154 0.00136 0.00135 0.00154 0.00052 0.00047 0.00019 0.00126 0.00121 0.00093 -0.00017 0.00006 -0.00096 -0.00074 0.00540 0.00557 0.00528 0.00616 0.00633 0.00604 0.00036 0.00049 0.00057 0.00055 0.00067 0.00075 0.00055 0.00068 0.00076 -0.00201 -0.00196 -0.00200 -0.00196 -0.00227 -0.00223 0.00016 0.00021 0.00012 0.00016 0.00059 0.00055 0.00059 0.00055 0.00051 0.00055 -0.00041 -0.00077 -0.00067 -0.00038 -0.00073 -0.00064 -0.01286 -0.01419 -0.01398 -0.01339 -0.01473 -0.01452 2.85778 2.63362 2.37113 2.94374 2.89936 2.09404 2.09394 2.87482 2.09395 2.08781 2.89853 2.08730 2.88026 2.57905 2.87001 2.95088 2.09277 2.09819 2.07986 2.86914 2.09143 2.10035 2.08773 2.08516 2.08928 2.09321 2.09451 2.08459 2.57912 2.08221 2.87190 2.87604 2.86347 2.08394 2.09481 2.09517 2.08520 2.09577 2.09683 2.07768 2.08699 2.08480 2.04735 1.99396 1.91154 1.90818 1.91152 1.86240 1.87195 1.98499 1.88403 1.89016 1.93459 1.90333 1.86231 1.85653 1.88838 1.87029 1.98771 1.92809 1.92736 2.10363 2.02319 2.15600 1.98435 1.91086 1.91685 1.89309 1.88757 1.86735 2.21814 2.01940 2.04470 1.96310 1.91423 1.87619 1.94063 1.91680 1.84827 1.93455 1.93380 1.91673 1.90159 1.89092 1.88504 1.93245 1.93675 1.96496 1.86209 1.88693 1.87654 2.23551 2.00382 2.04372 2.16986 2.10712 2.00613 2.16135 1.92693 2.19489 1.97535 1.93340 1.92758 1.88838 1.87777 1.85655 1.95401 1.93711 1.93465 1.89299 1.88626 1.85520 1.91502 1.91718 1.92681 1.91055 1.92154 1.87228 2.60042 -1.54054 0.53782 -0.01922 3.11832 -0.87900 -3.03333 1.23977 -3.03043 1.09844 -0.91165 1.20633 -0.94799 -2.95808 -1.02002 -3.09839 1.00405 1.13142 -0.94695 -3.12770 -3.13092 1.07389 -1.10686 -1.35821 1.73470 0.76831 -2.42196 2.81355 -0.37672 -1.02402 1.08937 -3.11281 1.03614 -3.13365 -1.05264 -3.06591 -0.95252 1.12849 -1.93428 0.18593 2.23143 1.17942 -2.98356 -0.93805 3.08001 -0.01229 -0.03149 -3.12379 0.85425 -1.21014 2.96879 -2.31616 1.90263 -0.20162 1.07222 -1.09706 -3.09885 -1.05786 3.05605 1.05426 -3.07724 1.03667 -0.96511 -2.55916 0.60078 -0.40454 2.75541 1.63533 -1.48791 0.00015 -3.12798 3.12303 -0.00510 0.06527 2.18967 -2.04117 -3.08908 -0.96468 1.08766 -0.07767 2.04037 -2.18537 3.07618 -1.08896 0.96848 3.03677 -1.14534 0.91591 -0.10896 1.99211 -2.22982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.031303 0.004262 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.485687e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 5 14 14 4 5 18 19 8 20 21 10 22 7 8 11 9 23 24 25 12 26 27 28 29 30 31 32 33 13 34 15 16 17 35 36 37 38 39 40 41 42 43 1.5124 1.3937 1.2547 1.5578 1.5342 1.1081 1.1081 1.5212 1.1081 1.1048 1.5338 1.1045 1.5241 1.3648 1.5187 1.5616 1.1074 1.1103 1.1006 1.5182 1.1067 1.1115 1.1048 1.1034 1.1056 1.1076 1.1084 1.1032 1.3648 1.1019 1.5198 1.5219 1.5153 1.1028 1.1085 1.1087 1.1035 1.109 1.1096 1.0994 1.1043 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 4 4 4 5 5 18 3 3 3 8 8 20 1 1 1 3 3 10 7 7 8 6 6 6 9 9 23 4 4 6 7 7 7 12 12 26 5 5 5 28 28 29 6 6 6 31 31 32 9 9 13 12 12 15 1 1 2 13 13 13 35 35 36 13 13 13 38 38 39 14 14 14 41 41 42 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 5 18 19 18 19 19 8 20 21 20 21 21 3 10 22 10 22 22 8 11 11 9 23 24 23 24 24 6 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 15 16 16 2 17 17 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.2895 114.2499 109.5231 109.3249 109.529 106.7032 107.2537 113.7321 107.9369 108.3042 110.8415 109.0538 106.7084 106.3713 108.1988 107.1534 113.8919 110.4676 110.4324 120.5322 115.9228 123.5233 113.6837 109.498 109.8309 108.4662 108.1387 106.9962 127.0905 115.7016 117.1535 112.4738 109.6733 107.4892 111.1992 109.8218 105.9078 110.8447 110.7937 109.8264 108.9546 108.3455 107.9951 110.7352 110.9653 112.5782 106.6915 108.1139 107.5096 128.0967 114.8024 117.0932 124.3266 120.7338 114.9355 123.838 110.3931 125.7685 113.1805 110.7759 110.4348 108.1973 107.5916 106.374 111.9624 110.9902 110.8417 108.4724 108.0629 106.2925 109.7244 109.8718 110.3658 109.515 110.0603 107.2673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 5 5 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 20 20 21 21 1 1 1 3 3 3 22 22 22 8 8 8 11 11 11 7 7 11 11 7 7 7 8 8 8 6 6 6 23 23 23 24 24 24 7 7 26 26 27 27 9 9 34 34 12 12 12 16 16 16 12 12 12 15 15 15 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 5 5 5 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 3 10 22 2 17 8 20 21 8 20 21 8 20 21 1 10 22 1 10 22 1 10 22 6 25 6 25 6 25 28 29 30 28 29 30 28 29 30 9 23 24 9 23 24 4 25 4 25 31 32 33 31 32 33 12 26 27 12 26 27 12 26 27 13 34 13 34 13 34 15 16 15 16 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 149.0257 -88.227 30.8553 -1.0631 178.7353 -50.3171 -173.7402 71.0855 -173.5965 62.9805 -52.1938 69.1564 -54.2666 -169.4409 -58.4098 -177.4977 57.5509 64.8664 -54.2216 -179.173 -179.348 61.5641 -63.3873 -77.8679 99.3557 43.958 -138.8184 161.148 -21.6284 -58.7549 62.3343 -178.4438 59.2885 -179.6223 -60.4004 -175.7414 -54.6522 64.5697 -110.8558 10.626 127.8411 67.5038 -171.0144 -53.7994 176.481 -0.7074 -1.7493 -178.9377 48.6357 -69.6547 169.7969 -133.0592 108.6504 -11.898 61.4127 -62.8849 -177.5834 -60.6423 175.0602 60.3616 -176.3442 59.3582 -55.3403 -146.5142 34.5346 -23.0637 157.9852 93.8279 -85.1232 -0.0009 -179.232 178.9296 -0.3015 3.706 125.4277 -116.9841 -177.0228 -55.3011 62.2871 -4.4265 116.9489 -125.1738 176.2738 -62.3509 55.5265 174.7306 -64.8099 53.279 -5.4758 114.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.000000 6.494990 6.385514 5.538006 4.648794 5.857723 2.168812 1.110302 3.272383 2.179700 7.097654 2.801608 3.496345 4.693247 6.690892 5.207106 5.979447 7.714328 6.550467 5.351139 4.794934 5.328012 5.084888 1.782699 0.000000 3.286405 3.657940 3.220249 2.231065 3.259975 2.108309 2.662332 1.100611 3.707712 4.764708 3.516095 3.605991 4.690652 3.505618 5.885438 5.189112 4.349612 4.109934 3.746709 3.054040 2.390492 2.797481 2.278865 3.496641 0.000000 6.464997 6.062747 5.394893 5.205544 5.411575 2.862253 2.197094 4.040166 1.106711 6.208439 2.929986 2.178302 2.792704 6.657700 2.817176 4.291081 7.991465 6.461815 4.870283 5.498930 6.114234 4.506783 3.097054 2.505262 4.433737 0.000000 6.780645 5.898792 6.275903 5.876452 6.039631 3.509664 2.171938 4.459796 1.111456 6.969086 4.179041 2.164427 3.144662 6.635359 3.605651 4.470410 7.815730 7.382055 6.015576 6.342045 6.572868 5.006538 2.484412 2.447118 4.429080 1.770435 0.000000 2.710697 4.102771 2.836947 4.279683 2.186095 5.880782 6.950691 5.113329 6.994867 1.104762 6.127560 5.983842 5.747766 3.657132 6.542191 5.161591 4.641827 2.591789 3.178623 4.938066 4.453862 3.101031 7.106554 7.928854 5.402126 7.181587 7.990490 0.000000 2.738953 2.932102 3.523149 4.776884 2.184434 5.730996 6.453956 5.097623 6.209162 1.103416 6.217570 4.941894 4.541065 3.024975 5.482127 3.639645 4.259110 3.798066 3.787517 5.651451 5.014974 2.498258 6.508538 7.521405 5.159487 6.516655 7.078000 1.797204 0.000000 3.435617 4.177115 2.830207 4.294600 2.173774 5.119271 6.049426 4.746867 5.792732 1.105612 5.179950 4.783458 4.318385 4.202236 4.885345 3.894443 5.536547 3.121927 2.597319 4.908999 4.854809 2.548096 6.397975 7.006953 5.182183 5.814117 6.792778 1.792139 1.787086 0.000000 6.491217 7.112110 4.672297 4.006592 5.530007 2.173608 2.777951 3.328232 3.491361 6.583641 1.107638 4.496256 5.271873 7.172100 5.412602 6.527514 8.308820 5.496130 4.137878 3.659259 4.961529 5.096189 3.760366 2.542306 4.206445 3.084699 4.258916 7.229144 7.310090 6.261740 0.000000 5.659576 6.165821 3.809445 3.742399 4.428253 2.177085 2.937385 3.200426 3.000273 5.214447 1.108396 3.512728 3.928507 6.352341 3.976921 5.091752 7.674932 4.708616 3.035396 3.694392 4.824334 3.953851 3.943901 3.273010 4.110740 2.444335 4.005528 5.947726 5.900637 4.726967 1.777818 0.000000 5.298294 6.400553 3.154847 2.710472 4.296765 2.193177 3.531197 2.707852 4.249859 5.284365 1.103159 4.721557 5.320776 6.237417 5.630101 6.268884 7.357789 3.829141 2.590118 2.219496 3.747430 4.180865 4.330880 3.774983 3.796596 3.981805 5.247564 5.756744 6.164340 5.006972 1.789865 1.783608 0.000000 4.335861 3.180942 4.527763 4.462631 3.786263 3.178393 2.710680 3.303277 2.218704 4.685636 4.283299 1.101871 2.108680 4.007915 3.523892 2.664546 5.271100 5.585758 4.587865 5.311598 4.959509 2.694880 2.533611 3.754751 2.988148 3.105837 2.733674 5.712162 4.616524 4.800230 4.969811 4.140422 5.015778 0.000000 7.070832 6.434247 6.097485 6.411053 5.830515 4.547125 4.148140 5.505115 2.752633 6.125879 4.389827 2.726728 2.201205 7.214021 1.102760 3.530288 8.674181 7.087363 5.410949 6.788121 7.354030 4.952584 4.897480 4.598320 5.899042 2.097140 3.150200 7.144361 6.261457 5.493414 4.730537 3.478982 5.235312 3.817445 0.000000 6.551060 5.998658 5.681072 6.415959 5.216461 5.201086 5.201914 5.843895 3.967633 5.074941 5.012810 3.300801 2.175732 6.759146 1.108521 2.806488 8.267735 6.532131 4.963824 6.878887 7.325711 4.508918 5.861967 5.878109 6.266404 3.510409 4.576555 6.050442 5.125939 4.300079 5.638813 4.011842 5.587918 4.186316 1.791202 0.000000 7.420257 6.345115 6.922830 7.440658 6.282623 5.851870 5.379373 6.572965 3.879947 6.291754 5.938622 3.252082 2.171552 7.322904 1.108704 2.853997 8.764994 7.871593 6.352750 7.997549 8.274606 5.380399 5.878200 5.983584 6.769986 3.613050 4.057701 7.346478 6.126464 5.703994 6.407638 5.048143 6.724115 4.142901 1.784471 1.775099 0.000000 4.218908 2.595730 4.918267 5.504704 3.645150 5.002062 4.910640 4.863124 4.153306 3.777880 5.817774 2.637661 2.188581 3.711489 3.520447 1.103453 5.059120 5.771179 4.976231 6.457122 5.920207 2.772865 4.826756 5.968162 4.623126 4.702029 4.657281 4.828111 3.230069 3.899603 6.692228 5.396272 6.329910 2.317039 4.371979 3.809445 3.871822 0.000000 5.940900 4.350281 6.329793 6.993052 5.176683 6.094334 5.780187 6.268958 4.603233 5.029443 6.670490 3.224256 2.180637 5.485100 2.863562 1.109001 6.801810 7.188572 6.142462 7.841810 7.545134 4.319843 5.859370 6.706864 6.143160 4.915103 4.888085 6.075917 4.449883 4.832967 7.426517 6.015658 7.298549 3.404929 3.884576 3.191892 2.707478 1.795262 0.000000 4.891090 3.935978 4.969521 5.908729 3.876216 5.456357 5.593806 5.509028 4.645439 3.468628 5.824375 3.269096 2.179245 4.803744 2.810201 1.109639 6.245452 5.723941 4.699167 6.700194 6.522213 3.229740 5.838550 6.579385 5.607669 4.788379 5.293412 4.498340 3.042571 3.110374 6.726956 5.129844 6.236522 3.484954 3.821286 2.595816 3.189147 1.791147 1.775287 0.000000 3.331162 2.621620 5.686957 5.697070 4.621733 6.757010 7.046369 5.643547 7.422167 5.262241 8.023458 6.423264 6.888945 2.151595 8.370406 6.208094 1.099444 5.980672 6.613410 6.744171 5.099579 4.639847 6.345787 8.019467 4.830612 8.302651 7.906454 5.523483 4.861224 6.272755 8.903258 8.286929 8.114900 5.387408 8.955683 8.615474 8.903244 5.123237 6.784477 6.504517 0.000000 2.697610 3.145430 5.068657 5.369045 4.117918 7.011267 7.648927 5.786470 8.066842 4.493029 8.053547 7.041831 7.353745 2.157112 8.724575 6.611820 1.104301 5.045243 6.057230 6.333853 4.707307 4.556602 7.144063 8.642349 5.243320 8.792212 8.743878 4.410530 4.233538 5.591990 9.025278 8.297020 7.915509 6.135658 9.335666 8.749091 9.364036 5.628266 7.314790 6.613022 1.799838 0.000000 2.616935 3.209730 4.709692 4.482988 4.073712 6.015584 6.595687 4.729142 7.287598 5.001037 7.198755 6.527919 7.156081 2.162632 8.575856 6.749645 1.103305 4.855142 5.760272 5.418612 3.666259 4.342087 5.977910 7.485984 4.035435 8.088216 7.912676 5.092074 4.983452 6.020461 8.053994 7.640042 7.108144 5.562130 9.008332 8.752569 9.292489 5.757281 7.539443 6.946785 1.805052 1.777657 0.000000 0.4924997 0.3170057 0.2543039 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 59088 LenC2= 11041 LenP2D= 35127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.65D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 221 221 221 221 221 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.109269916855 -736.198529622952 -0.089259706097 -736.473774000620 -0.275244377667 -735.219612598432 1.254161402187 -736.463039704893 -1.243427106461 -736.610579258856 -0.147539553963 -736.610720701751 -0.000141442895 -736.611165277066 -0.000444575316 -736.611201442301 -0.000036165234 -736.611207322235 -0.000005879934 -736.611270404748 -0.000063082513 -736.611270783928 -0.000000379179 -736.611270654330 0.000000129598 -736.611270911071 -0.000000256741 -736.611270919671 -0.000000008601 -736.611270920490 -0.000000000819 -736.611270920583 -0.000000000093 -736.611270920546 0.000000000037 -736.611270921 18 7.337716613624e+02 -4.229998040994e+03 1.501970189681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082149. IVT= 169596 IEndB= 169596 NGot= 4160749568 MDV= 3854212092 LenX= 3854212092 LenY= 3854162367 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.99580170e-02 -3.21419555e-01 -8.24660232e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017362495 -0.022360107 -0.005822900 0.024014244 0.031816287 0.017508373 -0.013167432 -0.005026684 -0.005074021 0.001996797 0.001550472 0.007097398 0.042123291 0.012250753 -0.010429184 0.007436855 -0.005805868 -0.012371709 -0.012143750 -0.002829023 0.001802531 -0.006853526 -0.003042008 0.014450450 0.002781409 0.004743208 0.001429329 -0.001505998 0.004674289 -0.008299481 0.005377860 -0.000345004 -0.000275301 0.004329700 -0.008357585 0.006290459 -0.001989508 0.004756472 -0.003247026 -0.034262201 -0.018607324 0.002822637 0.001987906 -0.001793593 0.000959320 -0.001304357 -0.000725374 0.002714207 -0.005837405 0.002933410 0.008212368 -0.005812206 0.000832904 -0.007351021 0.004404634 0.004226873 0.000167670 0.004668704 -0.003058864 -0.006303958 -0.006918228 0.000632811 0.001603261 0.005621953 0.001571385 0.005537437 -0.004710998 0.001463525 0.004728816 0.005893528 -0.006385788 0.001160806 -0.003287347 0.002607031 0.007586125 0.004129451 0.000393939 -0.007183269 0.005320066 -0.000821046 0.007438115 -0.003408878 -0.003229355 -0.006598449 -0.000036798 0.003627934 0.005636270 0.004873542 0.001103005 -0.003414253 0.007918352 -0.004848801 0.000098429 0.007040471 0.005371136 -0.002799930 -0.007223308 -0.001624326 -0.002753869 -0.006023325 0.001359823 0.005228845 0.003854528 -0.006617166 0.001673993 -0.002942004 0.001438169 -0.008416096 0.003906908 0.006889678 -0.003422712 -0.003155894 -0.000585614 0.004870056 0.002927057 0.008116302 -0.002710984 -0.004255971 0.003138019 -0.007909728 -0.002171783 0.002490060 0.003604783 -0.002947527 -0.004007262 -0.006156036 -0.003286316 -0.007916692 -0.002081750 0.042123291 0.008530098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.633685956962 -736.633707620462 -0.000021663500 -736.633707386964 0.000000233497 -736.633707658138 -0.000000271174 -736.633707663949 -0.000000005811 -736.633707665984 -0.000000002035 -736.633707666258 -0.000000000274 -736.633707666245 0.000000000012 -736.633707666 8 7.327204125442e+02 -4.271756016776e+03 1.523707111761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082149. IVT= 169596 IEndB= 169596 NGot= 4160749568 MDV= 3854212092 LenX= 3854212092 LenY= 3854162367 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795237 -18.754674 -10.025580 -9.950304 -9.904961 -9.898074 -9.895768 -9.893774 -9.890992 -9.888860 -9.888648 -9.886775 -9.884373 -9.882754 -9.880028 -9.876197 -9.869094 -0.997389 -0.921414 -0.742793 -0.728162 -0.714694 -0.684260 -0.669180 -0.653133 -0.613232 -0.610182 -0.598441 -0.571389 -0.545751 -0.521856 -0.487595 -0.451762 -0.450488 -0.437634 -0.423295 -0.412275 -0.402819 -0.395106 -0.391950 -0.384155 -0.377105 -0.373537 -0.368097 -0.367168 -0.362618 -0.349947 -0.343536 -0.338252 -0.333100 -0.327175 -0.325124 -0.320242 -0.313908 -0.310641 -0.305288 -0.294885 -0.293282 -0.285208 -0.282238 -0.271475 -0.265025 -0.248626 -0.221660 -0.194544 -0.187271 -0.040421 -0.007306 0.004216 0.058048 0.076995 0.080135 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79524 -18.75467 -10.02558 -9.95030 -9.90496 -9.89807 -9.89577 -9.89377 -9.89099 -9.88886 -9.88865 -9.88677 -9.88437 -9.88275 -9.88003 -9.87620 -9.86909 -0.99739 -0.92141 -0.74279 -0.72816 -0.71469 -0.68426 -0.66918 -0.65313 -0.61323 -0.61018 -0.59844 -0.57139 -0.54575 -0.52186 -0.48759 -0.45176 -0.45049 -0.43763 -0.42329 -0.41228 -0.40282 -0.39511 -0.39195 -0.38415 -0.37710 -0.37354 -0.36810 -0.36717 -0.36262 -0.34995 -0.34354 -0.33825 -0.33310 -0.32717 -0.32512 -0.32024 -0.31391 -0.31064 -0.30529 -0.29489 -0.29328 -0.28521 -0.28224 -0.27148 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1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 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 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 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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13242 0.85927 0.94973 0.90930 1.13790 1.20171 1.07097 0.35387 0.40969 0.25677 1.13252 0.85917 0.97341 0.86250 1.13329 1.04419 1.20142 0.31881 0.32192 0.41797 1.17431 0.81416 0.72608 0.63630 0.92379 0.85106 0.88191 0.18678 0.06152 0.15677 1.17427 0.81422 0.72247 0.65398 0.91123 0.88148 0.87581 0.20704 0.14132 0.09063 1.17449 0.81396 0.74840 0.56037 0.76119 0.91162 0.85538 0.07174 0.02015 0.04147 1.17448 0.81403 0.75548 0.37945 0.91874 0.76597 0.85881 -0.10531 0.14844 -0.18527 1.17430 0.81417 0.72310 0.68531 0.90282 0.87223 0.88574 0.20332 0.14879 0.16140 1.17443 0.81404 0.74648 0.53186 0.90930 0.78856 0.88786 0.04693 0.26645 0.18801 1.17429 0.81420 0.72384 0.64962 0.88719 0.85393 0.92114 0.14723 0.09652 0.19767 1.17423 0.81430 0.72550 0.69949 0.92321 0.89979 0.89589 0.21778 0.18586 0.17618 1.17420 0.81429 0.72193 0.73956 0.91639 0.91502 0.89663 0.24890 0.22876 0.18965 1.17444 0.81406 0.75086 0.50527 0.88046 0.86916 0.83523 0.17200 0.06145 0.19824 1.17448 0.81412 0.75510 0.37898 0.84823 0.87477 0.81948 -0.11014 0.00367 0.08357 1.17469 0.81405 0.81373 0.22088 0.87894 0.76464 0.77965 0.05769 0.11530 0.08363 1.17422 0.81430 0.72384 0.72510 0.89553 0.92260 0.90459 0.17922 0.24964 0.20694 1.17421 0.81428 0.72256 0.74342 0.90699 0.89758 0.91903 0.19040 0.20613 0.23315 1.17417 0.81432 0.72699 0.71492 0.87564 0.94196 0.92613 0.16303 0.21587 0.20319 0.51257 0.28039 0.51233 0.28395 0.51249 0.28362 0.51363 0.26485 0.51187 0.20543 0.51457 0.26913 0.51232 0.29080 0.51710 0.26072 0.51545 0.28035 0.51022 0.27851 0.50866 0.27196 0.50911 0.25080 0.50779 0.28026 0.50906 0.26977 0.50765 0.25984 0.51258 0.25736 0.51416 0.26450 0.51311 0.26273 0.50848 0.27778 0.50722 0.27008 0.50804 0.21674 0.50789 0.28061 0.50896 0.28962 0.50566 0.25065 0.50321 0.25000 0.50391 0.25100 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.281633 -0.265198 -0.412680 -0.472453 0.041229 0.475180 -0.571178 -0.353935 -0.465633 -0.712245 -0.845315 -0.261185 0.357746 0.296784 -0.795994 -0.807762 -0.756222 0.207042 0.203719 0.203890 0.221523 0.282700 0.216294 0.196885 0.222171 0.204198 0.211273 0.219374 0.240097 0.211944 0.221163 0.232516 0.230058 0.221343 0.224155 0.213737 0.222702 0.275221 0.211499 0.201421 0.243686 0.246791 0.245091 0.00000 -1.29441456e-01 -4.10919966e-01 -5.68107873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3290 -1.0445 -1.4440 1.8122 -96.0058 -109.4255 -103.2485 -0.1378 -2.6453 -2.8489 6.8875 -6.5323 -0.3552 -0.1378 -2.6453 -2.8489 -59.2871 -4.3849 24.6768 -1.4844 -2.6306 24.6036 -17.3481 -9.2018 -3.8679 1.3549 -3373.7745 -2132.9423 -1033.3670 -54.3373 -112.8331 32.9993 -28.1284 -47.2662 -48.3427 -926.1314 -747.2453 -534.4445 -26.1348 -10.5132 1.4671 0 -736.6337077 8.265E-9 1.039E-5 5.1206825,-4.856575,-0.2641076,-0.1024839,-1.9667062,-2.1181168 C01 [X(C15H26O2)] -0.1294415 -0.41092 -0.5681079 @ -0.000004341 -0.000026271 0.000023138 -0.000013542 0.000013620 -0.000009643 0.000004270 -0.000015271 0.000003006 -0.000001510 0.000027880 -0.000014307 0.000011797 -0.000001884 0.000004829 0.000011966 0.000003305 0.000006998 -0.000007182 -0.000007942 -0.000011688 0.000003579 0.000004313 0.000004201 0.000006784 -0.000008306 -0.000022955 -0.000001497 0.000000867 0.000004013 -0.000005399 0.000010115 -0.000000918 0.000016000 0.000001590 -0.000011471 -0.000019956 -0.000005689 0.000010939 0.000017119 0.000008212 0.000015792 0.000006607 0.000005143 -0.000009722 0.000029857 0.000010119 0.000029598 0.000013915 -0.000032609 0.000013408 -0.000005111 -0.000000183 0.000001077 -0.000011236 0.000002955 -0.000000173 -0.000004950 -0.000013529 0.000004952 -0.000001948 0.000009575 0.000002737 -0.000002254 -0.000000042 0.000000512 0.000003456 0.000000046 0.000000380 0.000004217 -0.000000709 -0.000006479 0.000002499 -0.000013892 0.000004382 0.000002392 0.000004998 -0.000003539 -0.000005919 -0.000003763 0.000000771 -0.000006032 0.000001178 0.000006088 -0.000005343 0.000003027 0.000007641 -0.000005394 0.000004636 0.000000834 0.000003367 0.000006313 -0.000005159 -0.000003140 -0.000001052 -0.000016111 -0.000009692 -0.000007628 -0.000003651 0.000007805 0.000002252 0.000008223 -0.000000552 0.000001264 -0.000008126 -0.000000649 -0.000002238 -0.000009734 -0.000007480 0.000000390 -0.000005538 -0.000010782 -0.000000622 -0.000017188 0.000006665 -0.000007144 -0.000012737 -0.000017791 -0.000007351 -0.000006588 0.000005244 0.000000204 0.000013561 -0.000002096 0.000027753 0.000016873 -0.000003741 0.000006370 -0.000008224 212.15929999999992 AuxInfo=1/0/N:15,16,11,10,17,9,4,12,7,8,3,13,6,5,14,2,1/E:(1,2)/CRV:8.3,10.3,12.3,13.3,15.3,16.1/rA:43OO1CCCC3CC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s4s6;s7;s5;s6;s9;s12;s1s2;s13;s13;s14;s3;s3;s4;s4;s5;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000076722 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:15,16,11,10,17,9,4,12,7,8,3,13,6,5,14,2,1/E:(1,2)/CRV:8.3,10.3,12.3,13.3,15.3,16.1/rA:43OO1CCCC3CC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s4s6;s7;s5;s6;s9;s12;s1s2;s13;s13;s14;s3;s3;s4;s4;s5;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29769.inp" -scrdir="/scratch/" chk=000076722-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 000076722 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000193 0.000067 0.097355 0.026411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.535546e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.6947957091 222 512 222 66 66 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:15,16,11,10,17,9,4,12,7,8,3,13,6,5,14,2,1/E:(1,2)/CRV:8.3,10.3,12.3,13.3,15.3,16.1/rA:43OO1CCCC3CC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s4s6;s7;s5;s6;s9;s12;s1s2;s13;s13;s14;s3;s3;s4;s4;s5;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337584 0.000000 2.439117 4.172967 0.000000 2.953869 4.526353 1.557764 0.000000 1.512405 2.802219 1.534232 2.596864 0.000000 4.608046 5.037761 3.375547 2.584725 3.863911 0.000000 5.494425 5.297414 4.712317 3.964545 4.853465 1.524086 0.000000 3.464011 4.227136 2.578401 1.521217 3.041223 1.364769 2.509747 0.000000 5.914517 5.299851 5.216346 4.899786 5.060545 2.583344 1.561644 3.566026 0.000000 2.467577 3.395805 2.571502 3.972053 1.533813 5.149598 6.084987 4.506262 5.998299 0.000000 5.465124 6.162529 3.616035 3.121611 4.440593 1.518730 2.579368 2.541370 3.215909 5.477271 0.000000 5.018125 4.080619 4.736575 4.771304 4.170787 3.102904 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4.824334 3.953851 3.943901 3.273010 4.110739 2.444334 4.005528 5.947726 5.900637 4.726967 1.777818 0.000000 5.298293 6.400553 3.154846 2.710473 4.296764 2.193177 3.531198 2.707853 4.249859 5.284365 1.103160 4.721557 5.320775 6.237417 5.630101 6.268884 7.357789 3.829141 2.590118 2.219495 3.747430 4.180865 4.330881 3.774983 3.796596 3.981805 5.247565 5.756744 6.164340 5.006972 1.789865 1.783609 0.000000 4.335861 3.180941 4.527763 4.462632 3.786263 3.178393 2.710680 3.303277 2.218704 4.685635 4.283298 1.101871 2.108679 4.007915 3.523891 2.664546 5.271100 5.585758 4.587865 5.311598 4.959509 2.694880 2.533611 3.754751 2.988148 3.105837 2.733675 5.712162 4.616524 4.800230 4.969811 4.140421 5.015778 0.000000 7.070832 6.434247 6.097485 6.411054 5.830516 4.547125 4.148140 5.505115 2.752633 6.125879 4.389828 2.726729 2.201206 7.214022 1.102760 3.530288 8.674181 7.087364 5.410949 6.788121 7.354031 4.952585 4.897481 4.598321 5.899041 2.097141 3.150200 7.144361 6.261457 5.493414 4.730537 3.478982 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3.809446 3.871822 0.000000 5.940901 4.350281 6.329793 6.993053 5.176683 6.094334 5.780187 6.268958 4.603233 5.029444 6.670491 3.224256 2.180638 5.485100 2.863562 1.109002 6.801810 7.188573 6.142463 7.841810 7.545135 4.319844 5.859370 6.706865 6.143159 4.915103 4.888085 6.075918 4.449884 4.832967 7.426517 6.015658 7.298550 3.404929 3.884577 3.191892 2.707478 1.795262 0.000000 4.891089 3.935977 4.969520 5.908729 3.876215 5.456357 5.593806 5.509027 4.645439 3.468627 5.824375 3.269096 2.179245 4.803744 2.810201 1.109638 6.245451 5.723941 4.699167 6.700194 6.522213 3.229740 5.838550 6.579385 5.607667 4.788379 5.293411 4.498341 3.042571 3.110374 6.726955 5.129844 6.236522 3.484953 3.821286 2.595816 3.189147 1.791147 1.775288 0.000000 3.331162 2.621620 5.686957 5.697070 4.621734 6.757010 7.046370 5.643547 7.422168 5.262241 8.023458 6.423264 6.888945 2.151595 8.370406 6.208095 1.099444 5.980672 6.613411 6.744172 5.099579 4.639847 6.345787 8.019468 4.830612 8.302651 7.906454 5.523483 4.861225 6.272755 8.903259 8.286929 8.114900 5.387409 8.955684 8.615475 8.903245 5.123237 6.784477 6.504517 0.000000 2.697609 3.145430 5.068657 5.369044 4.117918 7.011267 7.648926 5.786470 8.066841 4.493029 8.053547 7.041830 7.353745 2.157111 8.724574 6.611820 1.104300 5.045243 6.057230 6.333854 4.707307 4.556601 7.144063 8.642349 5.243320 8.792211 8.743878 4.410530 4.233538 5.591990 9.025278 8.297020 7.915508 6.135658 9.335666 8.749091 9.364036 5.628266 7.314790 6.613021 1.799837 0.000000 2.616935 3.209730 4.709693 4.482988 4.073712 6.015584 6.595687 4.729142 7.287598 5.001038 7.198755 6.527919 7.156081 2.162632 8.575856 6.749645 1.103305 4.855141 5.760273 5.418613 3.666259 4.342088 5.977910 7.485984 4.035435 8.088215 7.912677 5.092074 4.983452 6.020461 8.053995 7.640042 7.108144 5.562130 9.008332 8.752569 9.292489 5.757281 7.539443 6.946784 1.805052 1.777657 0.000000 C15H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:15,16,11,10,17,9,4,12,7,8,3,13,6,5,14,2,1/E:(1,2)/CRV:8.3,10.3,12.3,13.3,15.3,16.1/rA:43OO1CCCC3CC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s4s6;s7;s5;s6;s9;s12;s1s2;s13;s13;s14;s3;s3;s4;s4;s5;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4924997 0.3170057 0.2543039 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= 59088 LenC2= 11041 LenP2D= 35127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.65D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 221 221 221 221 221 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.158651821251 -736.209254064768 -0.050602243517 -736.454134187123 -0.244880122354 -735.383196666878 1.070937520245 -736.523112715664 -1.139916048786 -736.631037599946 -0.107924884282 -736.633054018089 -0.002016418143 -736.633421651945 -0.000367633856 -736.633459224408 -0.000037572464 -736.633690365781 -0.000231141373 -736.633688131939 0.000002233842 -736.633691336224 -0.000003204285 -736.633691262727 0.000000073497 -736.633691398915 -0.000000136188 -736.633691404629 -0.000000005713 -736.633691404794 -0.000000000166 -736.633691404832 -0.000000000038 -736.633691404818 0.000000000014 -736.633691405 18 7.327204790537e+02 -4.271756029980e+03 1.523707063813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 402653184 MDV= 96115776 LenX= 96115776 LenY= 96066051 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924959. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.15D+02 9.05D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.24D+01 2.89D+00. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.02D-01 2.73D-02. 129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.55D-05 3.13D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.35D-09 3.02D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.72D-14 3.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 573 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.166 -1.868 166.724 -4.252 6.235 153.536 300.293 -15.537 270.633 -7.334 9.931 262.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3478.600S 2017-06-10T03:27:33.000+02:00 -18.79523 -18.75468 -10.02558 -9.95031 -9.90496 -9.89808 -9.89577 -9.89376 -9.89099 -9.88886 -9.88865 -9.88678 -9.88438 -9.88276 -9.88002 -9.87618 -9.86909 -0.99739 -0.92142 -0.74280 -0.72816 -0.71469 -0.68426 -0.66918 -0.65313 -0.61324 -0.61018 -0.59844 -0.57139 -0.54575 -0.52186 -0.48760 -0.45176 -0.45049 -0.43763 -0.42330 -0.41228 -0.40282 -0.39510 -0.39195 -0.38415 -0.37711 -0.37354 -0.36810 -0.36717 -0.36262 -0.34995 -0.34354 -0.33825 -0.33310 -0.32717 -0.32512 -0.32025 -0.31391 -0.31064 -0.30529 -0.29488 -0.29328 -0.28521 -0.28224 -0.27148 -0.26503 -0.24863 -0.22166 -0.19455 -0.18725 -0.04042 -0.00732 0.00421 0.05805 0.07699 0.08013 0.09669 0.09747 0.10608 0.10828 0.11856 0.12195 0.12792 0.12897 0.13334 0.13618 0.13979 0.14906 0.15220 0.15329 0.15876 0.16207 0.16579 0.16835 0.17379 0.17583 0.18074 0.18615 0.18963 0.19401 0.19875 0.19991 0.20572 0.20908 0.21292 0.21688 0.22009 0.22815 0.23617 0.23818 0.24069 0.25306 0.26281 0.26425 0.26708 0.27700 0.28344 0.28409 0.29320 0.30456 0.31448 0.32492 0.32615 0.33300 0.34082 0.34589 0.34658 0.35760 0.36056 0.37663 0.38220 0.38713 0.39389 0.39746 0.40269 0.40856 0.41753 0.43155 0.45067 0.45712 0.46095 0.46969 0.48150 0.48791 0.50165 0.50559 0.51476 0.52473 0.52994 0.53936 0.54940 0.55560 0.58085 0.60124 0.60740 0.62330 0.63693 0.65868 0.68556 0.69319 0.73755 0.74584 0.76608 0.78842 0.82561 0.84802 0.85969 0.87498 0.88551 0.89354 0.90537 0.92350 0.92900 0.95248 0.99015 1.00577 1.01425 1.03520 1.05190 1.05586 1.05894 1.06778 1.07318 1.07661 1.08996 1.10013 1.10750 1.11292 1.13099 1.13481 1.14605 1.16158 1.16589 1.18508 1.19846 1.22933 1.25013 1.26131 1.28457 1.31167 1.33365 1.33515 1.34816 1.37118 1.40800 1.41944 1.44758 1.68389 1.75963 22.37333 22.39615 22.44145 22.51718 22.61033 22.61338 22.62433 22.63103 22.64128 22.64961 22.67140 22.67837 22.68911 22.75427 22.77936 41.52996 41.53883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.281630 -0.265166 -0.412516 -0.472491 0.041012 0.474890 -0.571007 -0.353793 -0.465628 -0.712116 -0.845284 -0.261322 0.357898 0.296805 -0.796080 -0.807731 -0.756231 0.207021 0.203680 0.203865 0.221511 0.282735 0.216261 0.196890 0.222151 0.204162 0.211281 0.219363 0.240097 0.211922 0.221183 0.232519 0.230073 0.221375 0.224158 0.213747 0.222721 0.275214 0.211495 0.201412 0.243682 0.246788 0.245084 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 O O C C C C C C C C C C C C C C C -0.281630 -0.265166 -0.001815 -0.047115 0.323747 0.474890 -0.157856 -0.131641 -0.050185 -0.040734 -0.161508 -0.039947 0.357898 0.296805 -0.135455 -0.119610 -0.020677 0.00000 1.40227932e-01 -4.63097744e-01 5.24113727e-01 1.85165880e+02 -1.86757222e+00 1.66723697e+02 -4.25219149e+00 6.23542041e+00 1.53535616e+02 -27.4968 -13.7677 -6.8985 -1.6019 0.0004 0.0006 0.0007 18.3226 24.5616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.4095 15.9065 24.2150 37.5108 45.1053 47.9521 60.6931 79.4493 89.3001 118.4596 131.2711 154.5964 163.0449 179.4208 188.3473 199.9857 213.1852 236.4915 265.1246 282.9986 301.6534 346.4991 381.9494 387.1042 397.3490 414.7612 440.3545 451.7130 472.9104 498.5435 541.3900 570.2712 584.2866 598.8002 718.4432 754.2716 787.1393 805.2891 828.8512 851.4278 858.9645 898.2172 905.1564 922.1816 951.7621 959.8462 979.5123 994.2120 995.1313 997.2672 1010.0995 1029.1839 1037.6209 1040.3092 1058.5340 1082.8359 1095.7474 1109.3627 1120.5317 1146.9621 1157.5867 1176.9312 1197.4901 1212.1274 1228.9763 1232.9656 1239.2786 1303.9013 1304.2366 1317.9344 1329.1922 1343.2577 1354.0977 1365.0518 1371.0107 1380.9481 1382.2739 1389.7477 1392.2185 1403.1265 1447.0840 1452.7451 1452.8152 1454.5671 1460.1463 1462.2294 1463.8826 1465.1833 1467.4804 1473.0290 1473.7459 1477.1855 1482.7352 1483.1384 1635.2272 1683.4354 1692.0701 2948.0081 2950.5411 2959.3363 2962.3033 2965.7347 2977.4035 2986.2049 2990.7188 3006.7774 3013.1041 3017.2111 3026.7513 3029.4884 3033.3755 3034.0538 3043.9711 3055.3279 3074.2610 3080.3229 3083.9620 3084.7659 3086.3016 3086.6675 3095.2157 3096.3645 3142.1711 1.0593 3.2650 3.6897 5.6279 4.5108 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