Gaussian 09 GINC-KIMIK2159 CBGUSER 000156638 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:18,5,6,17,16,15,13,9,8,11,14,12,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s7;s8;s10;s9;s11s12;s13;s15;s16;s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20714.inp" -scrdir="/scratch/" chk=000156638.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156638 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 7 4 7 28 4 5 6 19 20 21 22 23 24 25 26 27 10 9 11 29 30 13 31 32 12 33 14 34 14 36 15 35 37 16 38 17 39 18 40 41 42 43 1.2267 1.4453 1.3846 1.0158 1.5328 1.5304 1.529 1.097 1.0955 1.0957 1.0955 1.095 1.0948 1.0952 1.0951 1.0955 1.4897 1.5322 1.5036 1.0966 1.0973 1.5035 1.0974 1.0966 1.3406 1.0854 1.3417 1.0878 1.4467 1.0879 1.3413 1.088 1.0881 1.445 1.0872 1.341 1.0871 1.4936 1.0874 1.0945 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 4 4 4 5 5 6 2 2 2 3 3 20 3 3 3 22 22 23 3 3 3 25 25 26 1 1 2 9 9 9 11 11 29 8 8 8 13 13 31 7 7 12 8 8 14 10 10 14 9 9 15 11 11 12 13 13 16 15 15 17 16 16 18 17 17 17 41 41 42 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 7 28 28 5 6 19 6 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 10 10 11 29 30 29 30 30 13 31 32 31 32 32 12 33 33 14 34 34 14 36 36 15 35 35 12 37 37 16 38 38 17 39 39 18 40 40 41 42 43 42 43 43 122.6964 117.6188 119.6099 111.6502 110.0553 108.1291 109.9411 108.3453 108.6378 112.3601 110.1212 106.7448 110.1219 110.0023 107.3151 110.328 110.7909 112.1906 107.6648 107.4705 108.2253 112.1947 110.8902 110.3487 108.1892 107.4668 107.5722 125.6032 122.5693 111.8274 112.5142 108.7646 109.5696 108.3114 110.8781 106.5981 112.5118 109.5646 108.9081 110.7741 108.3761 106.5018 120.0748 118.6784 121.2411 123.5251 116.7477 119.7272 124.8353 119.8096 115.3523 123.6191 116.4363 119.9425 125.2918 118.7282 115.9712 123.1275 119.5308 117.341 123.1546 117.3262 119.5192 123.6647 120.08 116.2553 112.315 109.8885 109.8918 108.1539 108.1627 108.3235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 28 28 28 4 4 28 28 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 1 1 2 2 11 11 11 29 29 29 30 30 30 9 9 29 29 30 30 8 8 31 31 32 32 7 7 33 33 8 8 34 34 10 10 36 36 9 9 35 35 13 13 38 38 15 15 39 39 16 16 16 40 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 3 20 21 3 20 21 1 10 1 10 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 33 12 33 13 31 32 13 31 32 13 31 32 14 34 14 34 14 34 15 35 15 35 15 35 14 36 14 36 12 37 12 37 11 37 11 37 16 38 16 38 17 39 17 39 18 40 18 40 41 42 43 41 42 43 -119.9953 3.1575 119.3403 63.169 -173.6782 -57.4955 -0.005 179.8436 176.7701 -3.3813 -61.3754 175.4722 57.3931 61.0049 -62.1475 179.7734 179.528 56.3756 -61.7036 -174.3607 -55.2302 65.8456 63.1935 -177.6759 -56.6001 -55.3925 63.7381 -175.1861 -65.6819 55.4206 174.5123 57.7024 178.8049 -62.1034 176.1082 -62.7893 56.3024 -0.4126 -179.5528 179.7335 0.5932 -60.553 63.1411 179.269 179.4458 -56.8601 59.2678 63.2807 -173.0252 -56.8973 123.7848 -56.1594 -115.9522 64.1036 0.6802 -179.264 120.0473 -60.4796 -2.9719 176.5013 -119.4679 60.0052 -178.6063 0.7551 0.5115 179.8729 -178.4417 0.4332 1.501 -179.6242 -179.9907 1.1068 0.6226 -178.28 -179.9507 -0.2489 0.5937 -179.7044 -179.9991 0.0222 0.2929 -179.6858 -179.9591 0.0147 0.0192 179.993 -0.0072 120.4329 -120.4607 -179.9819 -59.5418 59.5646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 258 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= 12561 NPrTT= 62581 LenC2= 9950 LenP2D= 30390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.99D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00229 0.00314 0.00368 0.00382 0.00472 0.00715 0.00851 0.01048 0.01416 0.01493 0.01568 0.01605 0.01675 0.01684 0.01913 0.01993 0.02177 0.02195 0.02199 0.02430 0.02834 0.02861 0.02869 0.03084 0.03549 0.04043 0.04065 0.04650 0.04777 0.04824 0.05150 0.05424 0.05437 0.05455 0.05480 0.05550 0.05570 0.05673 0.07156 0.07272 0.08786 0.09436 0.09920 0.12751 0.12929 0.13091 0.14972 0.15874 0.15966 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16010 0.16022 0.16031 0.16060 0.16108 0.16170 0.17108 0.17622 0.20725 0.21547 0.21952 0.21981 0.22000 0.22001 0.22005 0.22012 0.22041 0.22077 0.22578 0.24710 0.24750 0.26740 0.28404 0.29445 0.29663 0.30112 0.31779 0.32019 0.33163 0.33484 0.33978 0.33993 0.34029 0.34041 0.34135 0.34170 0.34213 0.34221 0.34230 0.34249 0.34283 0.34319 0.34335 0.34377 0.34638 0.34849 0.35027 0.35044 0.35070 0.35110 0.35131 0.35144 0.35329 0.36126 0.38554 0.39069 0.40600 0.45134 0.48518 0.56561 0.56943 0.56948 0.59071 0.80604 RFO step: Lambda=-3.57698186D-09. 1 2 0.00156384 0.00000093 0.00000045 0.00000000 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 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 2.40934 2.77741 2.63593 1.92942 2.94060 2.92471 2.91996 2.09952 2.08689 2.09529 2.08902 2.09215 2.09299 2.08944 2.08718 2.08975 2.81457 2.95630 2.85016 2.09957 2.09265 2.85539 2.09323 2.09858 2.58816 2.07869 2.58660 2.08289 2.75005 2.07926 2.58246 2.08326 2.08013 2.76468 2.08150 2.58344 2.08087 2.85178 2.08168 2.08698 2.09418 2.09421 2.14097 2.07056 2.07164 1.95177 1.94393 1.84267 1.94398 1.88432 1.89238 1.99155 1.85129 1.90317 1.91569 1.90867 1.89052 1.93424 1.94916 1.93703 1.88056 1.86980 1.89013 1.93096 1.94070 1.93591 1.87417 1.88575 1.89423 2.12963 2.15482 1.99873 1.97615 1.87723 1.91309 1.90562 1.92374 1.86408 1.98009 1.90878 1.87429 1.91984 1.91425 1.86244 2.11135 2.07044 2.10140 2.19211 2.02513 2.06594 2.18301 2.03617 2.06400 2.18555 2.02554 2.07210 2.15257 2.07866 2.05195 2.17396 2.07417 2.03505 2.16869 2.03815 2.07635 2.18502 2.06654 2.03162 1.94707 1.94042 1.94216 1.88547 1.88624 1.85897 -1.88717 0.22391 2.25640 1.26059 -2.91152 -0.87903 0.00044 -3.13790 3.13587 -0.00247 -1.09807 3.11022 1.03854 1.08970 -0.98519 -3.05688 3.14018 1.06530 -1.00639 -3.05324 -0.95635 1.15461 1.04221 3.13909 -1.03313 -1.03355 1.06333 -3.10889 -1.09977 0.98130 3.09096 1.09233 -3.10979 -1.00012 -3.11991 -1.03885 1.07082 0.00154 -3.13872 3.13983 -0.00044 -1.19884 0.95146 2.96612 2.97740 -1.15549 0.85918 0.95697 3.10727 -1.16126 2.18724 -0.95613 -2.00516 1.13465 0.03730 -3.10607 2.14002 -1.00237 -0.00420 3.13660 -2.04749 1.09331 3.14099 0.00021 -0.00196 3.14045 3.13104 -0.01100 -0.00873 3.13242 -3.13148 0.01055 0.00929 -3.13187 3.13367 -0.00876 -0.00711 3.13364 -3.14153 0.00158 0.00088 -3.13920 -3.13757 -0.00024 0.00248 3.13980 -0.00989 2.09605 -2.11801 3.13589 -1.04136 1.02777 -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 -0.00001 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00002 -0.00009 0.00003 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00004 0.00005 -0.00003 -0.00002 -0.00005 -0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00018 0.00018 0.00021 0.00031 0.00030 0.00034 0.00012 0.00012 0.00000 -0.00001 0.00005 0.00003 0.00005 0.00003 0.00001 0.00002 0.00005 0.00003 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00017 0.00015 0.00016 0.00016 0.00013 0.00015 0.00018 0.00015 0.00016 -0.00001 0.00003 0.00000 0.00004 0.00035 0.00033 0.00034 0.00035 0.00033 0.00035 0.00036 0.00034 0.00036 0.00120 0.00110 0.00123 0.00113 0.00114 0.00105 0.00006 0.00014 0.00007 0.00015 0.00010 0.00018 0.00009 0.00000 0.00005 -0.00004 -0.00013 -0.00013 -0.00003 -0.00003 0.00004 0.00004 0.00013 0.00013 0.00010 0.00004 0.00001 -0.00004 -0.00006 -0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00001 -0.00003 0.00004 0.00005 0.00004 0.00007 0.00007 0.00007 2.40932 2.77741 2.63594 1.92942 2.94056 2.92472 2.91996 2.09953 2.08690 2.09529 2.08903 2.09216 2.09299 2.08945 2.08718 2.08975 2.81458 2.95622 2.85019 2.09959 2.09266 2.85542 2.09324 2.09858 2.58816 2.07869 2.58660 2.08289 2.75006 2.07926 2.58246 2.08326 2.08013 2.76468 2.08151 2.58344 2.08087 2.85179 2.08168 2.08698 2.09418 2.09422 2.14097 2.07057 2.07164 1.95177 1.94393 1.84266 1.94397 1.88433 1.89241 1.99156 1.85132 1.90317 1.91566 1.90864 1.89054 1.93423 1.94920 1.93701 1.88054 1.86980 1.89014 1.93096 1.94070 1.93592 1.87415 1.88576 1.89425 2.12961 2.15484 1.99873 1.97616 1.87727 1.91314 1.90559 1.92372 1.86404 1.98008 1.90880 1.87434 1.91982 1.91424 1.86242 2.11134 2.07043 2.10142 2.19212 2.02511 2.06595 2.18302 2.03617 2.06399 2.18557 2.02552 2.07210 2.15255 2.07868 2.05195 2.17394 2.07419 2.03506 2.16870 2.03813 2.07635 2.18501 2.06654 2.03162 1.94706 1.94042 1.94216 1.88547 1.88624 1.85897 -1.88698 0.22408 2.25661 1.26090 -2.91122 -0.87869 0.00057 -3.13778 3.13587 -0.00248 -1.09802 3.11026 1.03858 1.08973 -0.98518 -3.05685 3.14024 1.06532 -1.00635 -3.05323 -0.95636 1.15463 1.04223 3.13910 -1.03309 -1.03355 1.06332 -3.10888 -1.09959 0.98145 3.09112 1.09250 -3.10965 -0.99998 -3.11973 -1.03870 1.07098 0.00153 -3.13869 3.13983 -0.00040 -1.19849 0.95179 2.96647 2.97775 -1.15515 0.85952 0.95733 3.10761 -1.16090 2.18844 -0.95503 -2.00393 1.13578 0.03845 -3.10503 2.14008 -1.00223 -0.00413 3.13675 -2.04739 1.09349 3.14107 0.00020 -0.00191 3.14040 3.13092 -0.01112 -0.00876 3.13239 -3.13144 0.01059 0.00942 -3.13173 3.13376 -0.00872 -0.00710 3.13361 -3.14159 0.00156 0.00087 -3.13916 -3.13753 -0.00023 0.00247 3.13977 -0.00985 2.09609 -2.11797 3.13596 -1.04129 1.02784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.005123 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.569482e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 7 4 7 28 4 5 6 19 20 21 22 23 24 25 26 27 10 9 11 29 30 13 31 32 12 33 14 34 14 36 15 35 37 16 38 17 39 18 40 41 42 43 1.275 1.4697 1.3949 1.021 1.5561 1.5477 1.5452 1.111 1.1043 1.1088 1.1055 1.1071 1.1076 1.1057 1.1045 1.1058 1.4894 1.5644 1.5082 1.111 1.1074 1.511 1.1077 1.1105 1.3696 1.1 1.3688 1.1022 1.4553 1.1003 1.3666 1.1024 1.1008 1.463 1.1015 1.3671 1.1011 1.5091 1.1016 1.1044 1.1082 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 4 4 4 5 5 6 2 2 2 3 3 20 3 3 3 22 22 23 3 3 3 25 25 26 1 1 2 9 9 9 11 11 29 8 8 8 13 13 31 7 7 12 8 8 14 10 10 14 9 9 15 11 11 12 13 13 16 15 15 17 16 16 18 17 17 17 41 41 42 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 7 28 28 5 6 19 6 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 10 10 11 29 30 29 30 30 13 31 32 31 32 32 12 33 33 14 34 34 14 36 36 15 35 35 12 37 37 16 38 38 17 39 39 18 40 40 41 42 43 42 43 43 122.6686 118.6345 118.696 111.8283 111.379 105.5771 111.3821 107.9639 108.4256 114.1072 106.0711 109.0435 109.7608 109.3587 108.319 110.8239 111.6784 110.9835 107.7482 107.1314 108.2963 110.6361 111.1942 110.9197 107.3821 108.0453 108.5316 122.019 123.4619 114.5188 113.2252 107.5575 109.6118 109.1842 110.2221 106.804 113.4508 109.3651 107.389 109.9986 109.6786 106.7098 120.9714 118.6273 120.4013 125.5986 116.0315 118.3698 125.0775 116.6641 118.2584 125.2227 116.0548 118.7224 123.3334 119.0987 117.5679 124.5586 118.8415 116.5999 124.2566 116.7773 118.966 125.1923 118.404 116.4033 111.5588 111.1781 111.2773 108.0293 108.0736 106.5112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 7 7 7 28 28 28 4 4 28 28 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 1 1 2 2 11 11 11 29 29 29 30 30 30 9 9 29 29 30 30 8 8 31 31 32 32 7 7 33 33 8 8 34 34 10 10 36 36 9 9 35 35 13 13 38 38 15 15 39 39 16 16 16 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 4 4 4 4 4 4 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 3 20 21 3 20 21 1 10 1 10 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 33 12 33 13 31 32 13 31 32 13 31 32 14 34 14 34 14 34 15 35 15 35 15 35 14 36 14 36 12 37 12 37 11 37 11 37 16 38 16 38 17 39 17 39 18 40 18 40 41 42 43 41 42 -108.1267 12.829 129.2824 72.2263 -166.818 -50.3646 0.0254 -179.7884 179.6721 -0.1416 -62.9149 178.2028 59.5037 62.4351 -56.4473 -175.1463 179.9193 61.037 -57.6621 -174.9375 -54.7951 66.1542 59.7142 179.8567 -59.1941 -59.2181 60.9243 -178.1264 -63.0119 56.2243 177.0991 62.586 -178.1778 -57.3029 -178.7578 -59.5216 61.3533 0.0883 -179.8357 179.899 -0.025 -68.6884 54.5147 169.9463 170.5924 -66.2045 49.2271 54.8302 178.0334 -66.5351 125.3198 -54.7823 -114.8871 65.0108 2.1371 -177.9649 122.614 -57.4314 -0.2407 179.7139 -117.3127 62.6419 179.9653 0.0119 -0.1121 179.9345 179.3955 -0.6301 -0.5002 179.4742 -179.4207 0.6046 0.532 -179.4428 179.5459 -0.502 -0.4076 179.5446 -179.9967 0.0903 0.0502 -179.8628 -179.7693 -0.0138 0.1419 179.8974 -0.5668 120.0946 -121.3531 179.6733 -59.6653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,5,6,17,16,15,13,9,8,11,14,12,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s7;s8;s10;s9;s11s12;s13;s15;s16;s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323699 0.000000 3.998079 2.474628 0.000000 2.887764 1.445263 1.532802 0.000000 5.039644 2.999326 1.530367 2.534242 0.000000 3.885391 2.963874 1.529019 2.508946 2.505200 0.000000 1.226728 1.384586 3.567428 2.483504 4.290407 3.613938 0.000000 6.613955 7.357783 9.596917 8.728115 9.835505 9.232301 6.308634 0.000000 7.428936 8.326911 10.670359 9.656348 10.965261 10.411109 7.233800 1.532238 0.000000 2.385737 2.381229 4.691203 3.761625 5.064146 4.629481 1.489738 4.978232 5.987039 0.000000 5.140026 6.073117 8.303568 7.390792 8.684471 7.934542 4.928740 1.503645 2.524504 3.707572 0.000000 2.824749 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1.17440 0.81406 0.76385 0.43833 0.77893 0.92328 0.92429 0.23231 0.04108 0.11485 1.17442 0.81415 0.75741 0.46764 0.75924 0.91266 0.92386 0.24372 0.01108 0.11923 1.17418 0.81433 0.72835 0.69740 0.92538 0.89508 0.92414 0.21148 0.15778 0.21550 0.52071 0.26958 0.51194 0.22694 0.52121 0.26164 0.51436 0.25785 0.51619 0.26728 0.51647 0.28216 0.51341 0.26790 0.51460 0.25718 0.51566 0.27350 0.50116 0.20164 0.51537 0.26506 0.51793 0.27071 0.51808 0.27001 0.51627 0.26690 0.52174 0.26624 0.52045 0.24714 0.52150 0.25449 0.51437 0.21905 0.52212 0.25241 0.52140 0.24671 0.52156 0.24667 0.52202 0.25334 0.51467 0.26225 0.51195 0.26048 0.51225 0.26344 0.0132 0.5983 3.3350 3.3883 -98.5012 -105.0633 -108.7632 4.6685 -11.1305 -0.9324 5.6080 -0.9540 -4.6540 4.6685 -11.1305 -0.9324 -89.3939 -5.6205 2.5373 35.9268 -17.8787 3.9835 30.2558 6.4853 -2.1684 4.2160 -11490.7210 -2234.9666 -514.5959 120.1553 -84.9940 34.2432 14.1417 15.1505 -2.2005 -2168.1699 -1992.7534 -452.4819 19.4344 1.8844 8.1976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,5,6,17,16,15,13,9,8,11,14,12,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s7;s8;s10;s9;s11s12;s13;s15;s16;s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336034 0.000000 3.851891 2.539658 0.000000 2.868458 1.469744 1.556096 0.000000 4.961133 3.093851 1.547688 2.570554 0.000000 3.634053 3.078995 1.545177 2.561643 2.554739 0.000000 1.274968 1.394874 3.550158 2.513769 4.314442 3.576697 0.000000 6.704024 7.492595 9.703948 8.861558 10.048311 9.286998 6.384509 0.000000 7.555709 8.505804 10.815787 9.830908 11.248405 10.471936 7.353750 1.564408 0.000000 2.436793 2.426586 4.751964 3.820409 5.187528 4.698579 1.489404 5.066029 6.115333 0.000000 5.211276 6.159880 8.348084 7.476705 8.816333 7.927248 4.972627 1.508242 2.565753 3.754270 0.000000 2.899320 3.695972 5.910832 4.990750 6.461481 5.632967 2.488694 3.904469 4.910699 1.369594 2.486057 0.000000 7.570106 8.345124 10.789878 9.656286 11.195119 10.657131 7.290558 2.571371 1.511009 6.074480 3.172761 5.030806 0.000000 4.354039 4.933315 7.186670 6.312847 7.557298 6.895812 3.863422 2.559640 3.700435 2.506871 1.368770 1.455262 3.929117 0.000000 7.553757 8.490772 10.943030 9.691959 11.475797 10.887409 7.417444 3.683736 2.555892 6.386711 3.890816 5.374312 1.366578 4.568769 0.000000 8.005101 8.731428 11.226049 9.871767 11.717788 11.364193 7.803280 4.921151 3.919441 6.857513 5.017492 6.062458 2.505221 5.406389 1.463005 0.000000 8.354688 9.202418 11.633496 10.204579 12.234032 11.835215 8.290906 6.094949 5.058070 7.543456 6.017996 6.804698 3.759415 6.375375 2.502202 1.367097 0.000000 9.154899 9.788288 12.191436 10.703674 12.741794 12.562832 9.034669 7.421303 6.450563 8.379522 7.312049 7.828663 5.059491 7.495166 3.915536 2.554278 1.509099 0.000000 4.521190 3.441283 1.111018 2.141099 2.165722 2.169596 4.418929 10.694416 11.754264 5.724071 9.304515 6.848932 11.692794 8.174202 11.761693 11.991443 12.304246 12.798737 0.000000 2.378775 2.068414 2.191570 1.104333 3.521921 2.776895 2.543167 8.872587 9.746898 4.010013 7.421160 4.971979 9.595240 6.384589 9.517618 9.725801 9.954266 10.486878 2.472127 0.000000 3.709460 2.110209 2.189674 1.108778 2.806879 3.514092 3.273387 9.473281 10.369342 4.446346 8.128563 5.666855 10.046461 6.925682 10.016104 10.037572 10.302840 10.649133 2.445229 1.794061 0.000000 5.811877 4.123209 2.198599 3.531925 1.105464 2.812202 5.254403 10.845800 12.105402 6.110929 9.635122 7.334809 12.132061 8.405067 12.459805 12.753354 13.293075 13.828964 2.506085 4.364648 3.796005 0.000000 5.479270 3.408772 2.210646 2.803405 1.107118 3.526987 4.765452 10.530604 11.663647 5.612631 9.321284 6.949051 11.473680 8.017975 11.698416 11.805281 12.271429 12.652269 2.530899 3.814418 2.585392 1.787155 0.000000 4.812230 2.844182 2.202208 2.883275 1.107564 2.811393 3.967368 9.228528 10.485596 4.560327 8.075155 5.829394 10.473031 6.795267 10.858087 11.152409 11.772585 12.337235 3.098579 3.883210 3.249057 1.780466 1.795075 0.000000 3.329006 2.788830 2.194164 2.840784 2.831972 1.105686 3.076013 8.339811 9.589478 3.940019 7.031523 4.827578 9.841105 5.996356 10.172907 10.724136 11.296686 12.097160 3.096525 3.159503 3.862177 3.200748 3.846441 2.637817 0.000000 3.254932 3.402626 2.200330 2.794599 3.521059 1.104486 3.590045 9.283119 10.378095 4.843624 7.861024 5.604212 10.586723 6.948344 10.717566 11.222968 11.605909 12.364981 2.518007 2.553393 3.790833 3.820014 4.382529 3.835705 1.781037 0.000000 4.702089 4.101455 2.197887 3.527437 2.794119 1.105848 4.644046 10.106699 11.352581 5.674767 8.791162 6.583297 11.609425 7.781563 11.895353 12.411079 12.911908 13.655199 2.526588 3.786271 4.360604 2.597551 3.818830 3.134586 1.789682 1.794206 0.000000 3.235159 1.021003 2.962334 2.154261 2.987719 3.630846 2.087052 7.467210 8.531250 2.545037 6.254876 3.912514 8.318819 4.937679 8.565379 8.753902 9.316674 9.852326 3.916108 2.984959 2.467678 4.037529 3.159015 2.490106 3.225037 4.173854 4.527619 0.000000 7.190835 8.065013 10.121177 9.408947 10.466093 9.551234 6.935717 1.111047 2.174962 5.665468 2.147214 4.486863 3.492191 3.232994 4.590217 5.908185 7.052846 8.424108 11.122711 9.408467 10.105978 11.186197 11.037238 9.624649 8.567018 9.536700 10.292613 8.066916 0.000000 7.036449 7.481156 9.728952 8.909905 9.907551 9.412387 6.521335 1.107384 2.199230 5.094423 2.157715 4.142211 2.789695 2.689099 4.050482 5.083294 6.360074 7.561460 10.757548 9.052594 9.455021 10.704421 10.331673 9.022010 8.433885 9.533254 10.212879 7.305013 1.781042 0.000000 7.463902 8.697776 10.933393 9.941354 11.505885 10.509149 7.450573 2.196258 1.107690 6.355503 2.777514 5.055487 2.157532 4.056460 2.679085 4.141310 5.062793 6.541099 11.822928 9.737126 10.528471 12.354400 11.965871 10.809107 9.673528 10.301349 11.395032 8.849940 2.541568 3.108819 0.000000 8.601880 9.484762 11.776781 10.838139 12.143539 11.401022 8.361722 2.172335 1.110520 7.074365 3.484558 5.896074 2.155578 4.603028 3.249112 4.521756 5.685884 7.034319 12.740802 10.792071 11.381106 12.973362 12.568800 11.333647 10.479925 11.342023 12.245000 9.456592 2.399655 2.544526 1.779777 0.000000 3.393048 2.612979 4.923183 4.082406 5.027600 5.044134 2.235667 5.236030 6.350055 1.099996 4.135543 2.147223 6.224794 2.773164 6.663367 7.039734 7.823760 8.571059 5.947681 4.529584 4.554855 5.954199 5.351003 4.256467 4.246910 5.402548 5.946172 2.278836 5.869136 5.027043 6.764229 7.228207 0.000000 5.006906 6.351712 8.430051 7.547878 9.075678 7.912513 5.044682 2.224596 2.865616 4.071325 1.102219 2.703416 3.564862 2.126535 3.996118 5.198401 6.019949 7.381535 9.319295 7.334012 8.255492 9.881540 9.627477 8.428280 7.085982 7.695175 8.785328 6.615719 2.599942 3.123635 2.628350 3.827196 4.690786 0.000000 7.897355 8.367703 10.849307 9.728399 11.109751 10.812703 7.446041 2.891919 2.227501 6.142260 3.599894 5.267003 1.102411 4.080226 2.128573 2.736635 4.099839 5.179447 11.782938 9.785830 10.049116 12.050799 11.325238 10.337686 9.972999 10.849325 11.752179 8.208487 3.851081 2.664792 3.124445 2.595277 6.096694 4.242826 0.000000 2.531713 4.018198 6.033654 5.105558 6.817464 5.620652 2.646181 4.241876 5.081091 2.106884 2.733935 1.100294 5.293589 2.201050 5.457784 6.218731 6.811823 7.898094 6.875905 4.850581 5.854986 7.661403 7.360433 6.316113 4.915912 5.378253 6.582833 4.475889 4.728313 4.725436 4.982931 6.110653 3.096648 2.485326 5.731555 0.000000 4.979334 5.065554 7.345694 6.516570 7.494153 7.177091 4.237545 2.794613 4.000035 2.755618 2.133222 2.193663 4.086079 1.100755 4.890160 5.587227 6.665494 7.676438 8.378352 6.762270 7.038368 8.338163 7.883400 6.638480 6.240571 7.387914 8.023795 4.843979 3.502268 2.462060 4.603917 4.759368 2.565407 3.102504 3.937494 3.156111 0.000000 7.467867 8.687246 11.053618 9.811583 11.718008 10.905331 7.516560 3.961290 2.782505 6.614645 4.012124 5.501124 2.129095 4.847191 1.101484 2.190149 2.729598 4.238032 11.828954 9.519711 10.197556 12.685247 11.997593 11.155422 10.228449 10.628768 11.911583 8.884961 4.723995 4.578066 2.441370 3.517442 7.054702 3.811496 3.102394 5.363821 5.379327 0.000000 8.320015 8.758433 11.288548 9.947680 11.641792 11.515341 7.953890 5.098176 4.248189 6.922786 5.301145 6.264492 2.737993 5.521460 2.191913 1.101148 2.130625 2.783217 12.084688 9.919007 10.045677 12.681584 11.666682 11.030933 10.850381 11.475934 12.549836 8.654696 6.128930 5.018403 4.718159 4.746969 6.932102 5.687560 2.506359 6.599768 5.484036 3.144301 0.000000 8.272577 9.380128 11.733885 10.315472 12.457510 11.846594 8.374887 6.255086 5.164664 7.731204 6.086589 6.897712 4.088679 6.568677 2.725235 2.124887 1.101575 2.229200 12.365676 9.953846 10.477791 13.500226 12.553962 12.042545 11.340694 11.519111 12.921409 9.607271 7.128479 6.697473 4.929285 5.831663 8.153533 5.888502 4.671334 6.729340 7.023436 2.487985 3.100263 0.000000 9.392433 9.775884 12.217329 10.745129 12.638381 12.661230 9.123008 7.460509 6.575305 8.381415 7.436811 7.927778 5.097290 7.510578 4.166155 2.704322 2.172984 1.104382 12.859837 10.639937 10.634863 13.728230 12.494830 12.188511 12.165066 12.558350 13.742037 9.726067 8.500687 7.437411 6.845137 7.099609 8.430220 7.665038 4.978193 8.146352 7.532177 4.734236 2.471838 3.136591 0.000000 8.767462 9.397848 11.715021 10.193277 12.323149 12.159686 8.706899 7.910575 7.069094 8.220372 7.596625 7.781788 5.722741 7.653428 4.549101 3.278630 2.171132 1.108190 12.246221 9.928524 10.076084 13.417785 12.188865 12.006299 11.782124 11.925810 13.261933 9.518069 8.931014 8.085181 7.097975 7.765430 8.462124 7.602332 5.883661 7.792088 7.888339 4.761141 3.552229 2.601564 1.790343 0.000000 10.152628 10.865691 13.252391 11.758830 13.831262 13.605173 10.086145 8.185836 7.076603 9.439965 8.173954 8.834973 5.733049 8.463544 4.557089 3.286414 2.172390 1.108210 13.841065 11.505034 11.703482 14.918125 13.741959 13.436069 13.146136 13.372602 14.699458 10.950000 9.139660 8.363898 7.100766 7.558270 9.654489 8.190357 5.897653 8.854128 8.668248 4.766727 3.563314 2.598506 1.790860 1.776029 0.000000 0.5654000 0.1065041 0.0941015 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 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 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= 12561 NPrTT= 62581 LenC2= 9723 LenP2D= 29630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.12D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 214 214 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.117737049557 -753.163647425409 -0.045910375851 -753.416623514257 -0.252976088849 -752.546354862938 0.870268651319 -753.508148775236 -0.961793912299 -753.586385657673 -0.078236882437 -753.589840099516 -0.003454441843 -753.590267097347 -0.000426997831 -753.590435363917 -0.000168266570 -753.590441797051 -0.000006433134 -753.590441745917 0.000000051134 -753.590441384437 0.000000361480 -753.590442236236 -0.000000851798 -753.590442332171 -0.000000095936 -753.590442368918 -0.000000036747 -753.590442373122 -0.000000004204 -753.590442373205 -0.000000000083 -753.590442373210 -0.000000000005 -753.590442373 18 7.506881265079e+02 -4.107104602445e+03 1.425470391586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359207451. IVT= 181476 IEndB= 181476 NGot= 2818572288 MDV= 2465527918 LenX= 2465527918 LenY= 2465474577 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.20380478e-03 2.35384444e-01 1.31210751e+00 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003933533 -0.017060888 -0.059341445 0.001661855 -0.000842759 -0.006757473 0.002275994 0.007929763 0.001033115 -0.006009253 -0.009761577 0.004065777 -0.004742992 -0.004512235 0.002009740 -0.006161860 0.001790911 -0.005539256 0.007890596 0.020915755 0.058481577 -0.006508320 0.002692142 -0.002663234 0.005719822 -0.003772300 0.002141972 -0.016001376 -0.010007723 0.002302227 0.015446355 0.009188184 -0.001587276 0.023714164 0.012110862 -0.009589268 -0.000576732 0.020488344 0.000331273 -0.017871376 -0.007364200 0.011751423 0.001519556 -0.011143482 -0.001903574 -0.001408334 0.012023593 0.002275112 0.002505902 -0.017338092 -0.002183137 0.000180386 -0.000201703 -0.001267223 -0.004286974 -0.005904843 -0.002795577 0.005294356 0.002002168 -0.004657771 -0.004745663 -0.010650077 0.002619306 -0.005217938 0.003187510 0.001898332 -0.000175184 -0.006212397 0.005665163 0.004749348 0.005626396 0.002115766 0.005488673 0.002368486 0.002294716 0.002238746 0.000078886 -0.006522857 -0.006269187 0.003808011 0.000293483 0.001922769 0.001899632 0.002605651 0.002020567 0.009208813 -0.002455242 -0.003081435 -0.000458296 0.005764950 0.001506524 -0.001938761 -0.006065831 0.005193476 0.007431776 0.003057649 -0.000240242 0.002310278 0.009226561 0.001508586 -0.002042999 -0.008718145 -0.002210756 -0.001200587 0.008390919 -0.004190499 -0.004382681 -0.007826180 0.000302693 0.001996980 0.009019966 0.001366121 0.000657399 -0.008615845 -0.001563306 -0.000737210 0.008475881 0.001240349 0.002182842 -0.008461088 -0.001177123 0.000569354 0.005907993 -0.003896006 -0.008020799 -0.003331985 0.006521253 -0.006914477 -0.001446143 0.059341445 0.010036731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.605020302194 -753.605036362097 -0.000016059904 -753.605036359781 0.000000002316 -753.605036390500 -0.000000030719 -753.605036412912 -0.000000022412 -753.605036414876 -0.000000001964 -753.605036415140 -0.000000000264 -753.605036415149 -0.000000000009 -753.605036415179 -0.000000000030 -753.605036415 9 7.495277806171e+02 -4.057976786072e+03 1.401624678165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359207451. IVT= 181476 IEndB= 181476 NGot= 2818572288 MDV= 2465527918 LenX= 2465527918 LenY= 2465474577 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.713989 -14.016209 -9.987342 -9.921422 -9.911643 -9.910639 -9.906925 -9.906787 -9.904359 -9.904300 -9.902177 -9.899997 -9.898261 -9.897766 -9.896277 -9.889064 -9.884264 -9.871111 -0.926069 -0.830575 -0.747981 -0.732311 -0.720052 -0.711914 -0.685962 -0.658124 -0.628036 -0.610784 -0.608116 -0.573959 -0.543280 -0.513718 -0.504568 -0.499596 -0.491845 -0.490733 -0.450262 -0.428699 -0.419926 -0.411673 -0.403972 -0.396232 -0.386848 -0.376853 -0.373800 -0.366830 -0.361136 -0.353229 -0.347114 -0.345258 -0.336091 -0.329284 -0.324420 -0.320685 -0.314399 -0.310909 -0.304768 -0.298977 -0.295270 -0.291847 -0.283717 -0.282456 -0.274963 -0.267429 -0.202756 -0.198237 -0.190235 -0.183778 -0.079504 -0.047001 0.005663 0.036119 0.050941 0.055763 0.088790 0.097747 0.100939 0.101735 0.111391 0.115667 0.116244 0.122347 0.124701 0.131860 0.133447 0.136399 0.140621 0.145164 0.150899 0.155868 0.160130 0.164272 0.166758 0.170717 0.173800 0.178815 0.181522 0.183805 0.187452 0.192568 0.199037 0.200212 0.206452 0.214553 0.228284 0.245310 0.248063 0.255521 0.257210 0.262081 0.264284 0.270736 0.272981 0.279673 0.287487 0.289717 0.298166 0.302325 0.305656 0.312043 0.312904 0.324340 0.329698 0.332532 0.334623 0.336319 0.340357 0.350022 0.352759 0.359947 0.363700 0.367169 0.373308 0.385828 0.387923 0.390519 0.400542 0.410847 0.416416 0.428407 0.435826 0.439400 0.443317 0.458508 0.467098 0.474889 0.477799 0.481417 0.485174 0.490645 0.504066 0.513521 0.533548 0.539515 0.550395 0.555233 0.573637 0.610159 0.621978 0.629099 0.637031 0.652380 0.672069 0.692323 0.710229 0.728964 0.785162 0.796865 0.810047 0.830525 0.844949 0.850053 0.859429 0.875705 0.882957 0.898843 0.911870 0.923234 0.951344 0.954473 0.967309 0.976791 0.978953 0.998230 1.028479 1.043353 1.060437 1.061651 1.062147 1.068765 1.081482 1.116819 1.127298 1.138120 1.139262 1.156715 1.186133 1.202856 1.236667 1.256354 1.266608 1.281313 1.299150 1.313283 1.338207 1.342883 1.358438 1.369426 1.393726 1.398954 1.509806 1.731844 22.328553 22.365448 22.462305 22.487410 22.496348 22.532952 22.583249 22.615280 22.618236 22.634542 22.660338 22.664191 22.713196 22.717668 22.751986 22.759672 31.515894 41.587581 29.117845 22.045650 15.958235 15.958552 15.956194 15.955208 15.957591 15.955383 15.954458 15.957917 15.960068 15.957241 15.955804 15.956621 15.956002 15.956938 15.957326 15.957154 2.428874 2.095861 1.462457 1.523980 1.445256 1.466381 1.542519 1.514500 1.502499 1.445083 1.421057 1.551223 1.584805 1.487037 1.327903 1.208028 1.321786 1.162150 1.238090 1.168509 1.067197 1.124735 1.110073 1.159223 1.220529 1.090145 1.121649 1.302604 0.937103 1.295450 1.243825 1.298658 1.517657 1.103045 1.502766 1.250842 1.171187 1.409589 1.256851 1.150490 1.214331 1.273546 1.250015 1.198639 1.215083 1.055342 1.990648 1.312816 2.341870 1.205797 1.556888 1.391540 1.647275 1.282071 1.261068 1.622063 0.996595 1.085426 1.034660 1.073479 1.147701 1.110728 1.078470 1.150865 1.091479 1.118698 1.174738 1.228493 1.197465 1.263507 1.182713 1.083860 1.089606 1.219268 1.230151 0.953016 1.270920 1.102299 1.209261 1.207990 1.457623 1.207770 1.279766 1.496696 1.255069 1.170967 1.508246 1.456266 1.187771 1.217144 1.504575 1.388122 1.330834 1.200626 1.401355 1.354859 1.405610 1.307300 1.226373 1.293680 1.447957 1.312449 1.293110 1.369810 1.391458 1.725385 1.536677 1.217278 1.395564 1.670094 1.582086 1.744753 1.691812 1.958285 1.810880 1.988767 1.978202 2.043702 1.718447 1.638652 1.956837 1.758036 1.855803 2.353256 1.953964 2.110711 1.821585 1.944386 2.078112 2.127666 2.133369 1.574529 1.799405 2.015874 2.991680 2.488215 1.913034 2.191885 1.874842 2.347939 2.296717 2.264970 2.367414 2.845705 2.219077 2.470118 2.298008 2.026532 2.527979 2.708599 2.525295 2.816122 2.884416 2.970596 2.890258 2.942559 2.776268 2.970505 2.987237 2.990516 3.030216 2.971170 2.901455 3.090280 3.075147 3.010049 2.879377 2.771905 2.537749 2.556316 2.604125 2.682102 2.618430 2.600273 2.632325 2.721666 2.657612 2.668537 2.649327 2.844106 2.694457 2.640663 2.677356 2.704017 2.712957 2.725805 2.704771 2.718070 2.768737 2.692258 2.765211 2.842228 3.771572 5.172836 57.408723 57.404629 57.406357 57.402332 57.413719 57.399977 57.402804 57.393697 57.397338 57.397356 57.379901 57.371931 57.396091 57.398938 57.390660 57.392279 80.073238 105.844106 7.495277806171D+02 PT4749S 2017-08-31T10:37:17.000+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 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.250014 -0.379888 -0.035735 -0.422833 -0.723247 -0.694034 0.237758 -0.483819 -0.491144 -0.423138 -0.146377 -0.126719 -0.168057 -0.217043 -0.215324 -0.205387 -0.183418 -0.743625 0.209717 0.261114 0.217150 0.227787 0.216535 0.201377 0.218695 0.228224 0.210836 0.297200 0.219566 0.211353 0.211910 0.216832 0.212020 0.232404 0.224010 0.266575 0.225474 0.231890 0.231778 0.224649 0.223078 0.227570 0.224304 0.00000 -9.91064 -9.90693 -9.90679 -9.90436 -9.90430 -9.90218 -9.90000 -9.89826 -9.89777 -9.89628 -9.88906 -9.88426 -9.87111 -0.92607 -0.83058 -0.74798 -0.73231 -0.72005 -0.71191 -0.68596 -0.65812 -0.62804 -0.61078 -0.60812 -0.57396 -0.54328 -0.51372 -0.50457 -0.49960 -0.49184 -0.49073 -0.45026 -0.42870 -0.41993 -0.41167 -0.40397 -0.39623 -0.38685 -0.37685 -0.37380 -0.36683 -0.36114 -0.35323 -0.34711 -0.34526 -0.33609 -0.32928 -0.32442 -0.32068 -0.31440 -0.31091 -0.30477 -0.29898 -0.29527 -0.29185 -0.28372 -0.28246 -0.27496 -0.26743 -0.20276 -0.19824 -0.19023 -0.18378 -0.07950 -0.04700 0.00566 0.03612 0.05094 0.05576 0.08879 0.09775 0.10094 0.10173 0.11139 0.11567 0.11624 0.12235 0.12470 0.13186 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13251 0.85921 0.97067 0.85910 1.24999 1.10564 1.02372 0.45482 0.41282 0.22531 1.15918 0.83112 0.82322 0.72222 1.00796 1.12262 0.97286 0.21499 0.39786 0.14269 1.17438 0.81420 0.72789 0.53771 0.86761 0.87331 0.85703 0.08103 0.05713 0.02981 1.17432 0.81424 0.73082 0.63747 0.80710 0.87638 0.94941 0.04611 0.14244 0.22264 1.17427 0.81434 0.72508 0.68915 0.91368 0.91267 0.87340 0.24326 0.21930 0.14593 1.17426 0.81435 0.72517 0.69163 0.91917 0.87726 0.90799 0.20475 0.16164 0.20781 1.17455 0.81413 0.79128 0.21321 0.85225 0.77690 0.85754 0.09607 0.14540 0.02670 1.17429 0.81421 0.72537 0.65943 0.85410 0.89828 0.91296 0.08490 0.16874 0.18364 1.17430 0.81422 0.72529 0.65870 0.86431 0.88521 0.91242 0.12800 0.12866 0.18334 1.17438 0.81406 0.75182 0.54315 0.88393 0.81602 0.91287 0.12071 0.24202 0.13710 1.17450 0.81406 0.76238 0.49040 0.87041 0.76494 0.92339 0.05514 0.16606 0.10074 1.17447 0.81402 0.76782 0.49377 0.87461 0.75795 0.95252 0.03524 0.15546 0.09118 1.17445 0.81413 0.75544 0.48196 0.76136 0.89956 0.91426 0.24331 0.00533 0.10634 1.17442 0.81407 0.75966 0.49073 0.88379 0.80130 0.92250 0.08158 0.19998 0.10019 1.17445 0.81408 0.76263 0.48097 0.76620 0.90977 0.92082 0.23963 0.04174 0.10308 1.17445 0.81411 0.76247 0.45989 0.77178 0.90715 0.91970 0.23937 0.04063 0.10829 1.17447 0.81419 0.75706 0.48525 0.75035 0.89799 0.91981 0.24386 0.01502 0.10920 1.17422 0.81436 0.72601 0.71182 0.91688 0.88735 0.91788 0.21290 0.16214 0.21674 0.51554 0.28702 0.50740 0.23765 0.51495 0.27222 0.51060 0.26666 0.51138 0.27873 0.51067 0.28655 0.50955 0.27426 0.51012 0.26110 0.51132 0.28428 0.49919 0.21086 0.50884 0.27783 0.51328 0.27735 0.51331 0.27785 0.51022 0.27922 0.51487 0.27760 0.51457 0.26396 0.51538 0.27066 0.50789 0.22845 0.51512 0.26049 0.51499 0.26430 0.51531 0.26299 0.51580 0.27072 0.51053 0.26712 0.50645 0.26730 0.50675 0.26957 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.293773 -0.394717 -0.020087 -0.400937 -0.711090 -0.684026 0.251965 -0.475932 -0.474455 -0.396060 -0.122008 -0.117037 -0.156140 -0.228227 -0.213367 -0.197827 -0.167208 -0.740306 0.197445 0.254950 0.212830 0.222731 0.209897 0.202781 0.216184 0.228778 0.204402 0.289943 0.213331 0.209368 0.208840 0.210561 0.207533 0.221467 0.213962 0.263663 0.224395 0.220703 0.221701 0.213480 0.222352 0.226249 0.223685 0.00000 2.42396469e-01 1.62994244e-01 1.35038404e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6161 0.4143 3.4323 3.5117 -100.6506 -104.1749 -108.0200 4.6388 -10.9588 -1.0158 3.6312 0.1070 -3.7382 4.6388 -10.9588 -1.0158 -80.7800 -8.3933 -2.7793 43.9221 -27.9453 14.0652 31.7058 4.0127 -6.3231 5.2737 -12752.3042 -2196.4913 -497.1196 209.5331 -32.6721 159.5729 9.5070 23.3042 -1.6543 -2307.3923 -2180.2830 -452.2484 7.7396 4.4657 59.5903 0 -753.6050364 3.669E-9 3.764E-6 2.6997407,0.0795206,-2.7792613,3.448804,-8.1475913,-0.7551872 C01 [X(C16H25N1O1)] 0.2423965 0.1629942 1.350384 @ -0.000003090 -0.000001031 0.000010578 -0.000007588 -0.000001850 0.000000565 0.000009190 -0.000000083 -0.000005366 -0.000002666 0.000005938 0.000003749 0.000001164 -0.000000949 0.000005863 -0.000004182 0.000003246 0.000001483 0.000006733 -0.000000958 -0.000015501 0.000015946 -0.000000418 -0.000004230 -0.000015857 0.000006894 0.000000039 0.000001972 0.000002057 0.000005007 -0.000006694 -0.000004257 -0.000003062 -0.000002948 0.000004519 -0.000004598 0.000004130 -0.000005064 -0.000002856 0.000003692 0.000001243 0.000003456 0.000001974 0.000002068 0.000002229 0.000000699 -0.000002102 -0.000000775 0.000000555 0.000000112 0.000002587 -0.000000339 -0.000001734 0.000004832 -0.000000165 -0.000003617 -0.000000135 0.000000502 -0.000000329 -0.000002994 -0.000001584 -0.000001896 0.000001941 -0.000002036 0.000002484 -0.000002395 -0.000002593 0.000003632 0.000003191 -0.000000049 0.000002490 -0.000002339 0.000002964 -0.000000649 -0.000002043 0.000001026 -0.000003308 -0.000002054 0.000001593 -0.000001289 0.000001110 -0.000000562 0.000003453 0.000001270 -0.000002091 0.000000683 -0.000001492 -0.000000998 0.000001290 -0.000000693 0.000001885 -0.000001422 -0.000002278 0.000003278 -0.000001649 -0.000001907 -0.000000935 -0.000000559 -0.000000719 0.000001846 -0.000002424 -0.000002215 -0.000001955 0.000001247 0.000000918 0.000001112 -0.000003733 -0.000000933 -0.000000029 -0.000000039 -0.000001625 -0.000001150 -0.000001552 -0.000000778 -0.000001154 0.000001241 0.000002623 -0.000000722 -0.000001257 0.000001071 -0.000000436 0.000001353 0.000002979 -0.000000445 -0.000000933 0.000002986 0.000000005 -0.000000848 0.000002510 222.1772999999999 AuxInfo=1/0/N:18,5,6,17,16,15,13,9,8,11,14,12,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s7;s8;s10;s9;s11s12;s13;s15;s16;s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000156638 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,5,6,17,16,15,13,9,8,11,14,12,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s7;s8;s10;s9;s11s12;s13;s15;s16;s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22854.inp" -scrdir="/scratch/" chk=000156638-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156638 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000024 0.068691 0.026326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.861413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1153.2193059140 230 532 230 68 68 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 0 222.1772999999999 AuxInfo=1/0/N:18,5,6,17,16,15,13,9,8,11,14,12,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s7;s8;s10;s9;s11s12;s13;s15;s16;s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336034 0.000000 3.851891 2.539658 0.000000 2.868457 1.469744 1.556096 0.000000 4.961134 3.093852 1.547688 2.570555 0.000000 3.634052 3.078994 1.545177 2.561642 2.554739 0.000000 1.274968 1.394875 3.550158 2.513769 4.314443 3.576696 0.000000 6.704025 7.492596 9.703948 8.861558 10.048312 9.286998 6.384510 0.000000 7.555709 8.505804 10.815787 9.830908 11.248405 10.471936 7.353751 1.564407 0.000000 2.436793 2.426586 4.751965 3.820409 5.187529 4.698580 1.489405 5.066029 6.115333 0.000000 5.211276 6.159880 8.348084 7.476704 8.816333 7.927247 4.972626 1.508243 2.565754 3.754270 0.000000 2.899320 3.695972 5.910832 4.990750 6.461481 5.632967 2.488694 3.904470 4.910700 1.369594 2.486056 0.000000 7.570105 8.345123 10.789878 9.656285 11.195119 10.657131 7.290558 2.571371 1.511009 6.074479 3.172761 5.030806 0.000000 4.354039 4.933315 7.186671 6.312847 7.557299 6.895812 3.863423 2.559640 3.700435 2.506871 1.368770 1.455262 3.929117 0.000000 7.553756 8.490772 10.943030 9.691959 11.475798 10.887409 7.417444 3.683736 2.555893 6.386710 3.890817 5.374312 1.366578 4.568769 0.000000 8.005101 8.731428 11.226049 9.871767 11.717788 11.364193 7.803280 4.921151 3.919441 6.857512 5.017492 6.062458 2.505220 5.406389 1.463004 0.000000 8.354687 9.202418 11.633496 10.204579 12.234033 11.835214 8.290907 6.094949 5.058070 7.543456 6.017996 6.804698 3.759414 6.375374 2.502201 1.367096 0.000000 9.154898 9.788288 12.191436 10.703674 12.741794 12.562831 9.034669 7.421303 6.450563 8.379521 7.312049 7.828663 5.059490 7.495166 3.915536 2.554278 1.509099 0.000000 4.521191 3.441283 1.111018 2.141099 2.165722 2.169596 4.418929 10.694416 11.754264 5.724072 9.304514 6.848933 11.692794 8.174202 11.761693 11.991443 12.304246 12.798737 0.000000 2.378775 2.068414 2.191570 1.104333 3.521921 2.776894 2.543167 8.872587 9.746898 4.010014 7.421160 4.971980 9.595239 6.384589 9.517618 9.725801 9.954266 10.486878 2.472127 0.000000 3.709459 2.110209 2.189674 1.108779 2.806880 3.514092 3.273387 9.473282 10.369343 4.446346 8.128562 5.666856 10.046461 6.925682 10.016103 10.037571 10.302840 10.649132 2.445229 1.794061 0.000000 5.811876 4.123208 2.198599 3.531925 1.105463 2.812202 5.254402 10.845800 12.105402 6.110929 9.635122 7.334809 12.132060 8.405067 12.459804 12.753354 13.293074 13.828964 2.506085 4.364648 3.796005 0.000000 5.479270 3.408771 2.210645 2.803405 1.107119 3.526987 4.765452 10.530605 11.663647 5.612632 9.321284 6.949051 11.473680 8.017976 11.698416 11.805281 12.271429 12.652269 2.530899 3.814417 2.585392 1.787155 0.000000 4.812230 2.844182 2.202208 2.883274 1.107564 2.811394 3.967368 9.228528 10.485596 4.560328 8.075155 5.829394 10.473031 6.795268 10.858087 11.152409 11.772585 12.337234 3.098579 3.883209 3.249057 1.780466 1.795075 0.000000 3.329006 2.788830 2.194164 2.840783 2.831972 1.105686 3.076012 8.339812 9.589478 3.940019 7.031522 4.827577 9.841104 5.996357 10.172906 10.724135 11.296685 12.097159 3.096525 3.159502 3.862176 3.200747 3.846441 2.637816 0.000000 3.254933 3.402627 2.200331 2.794599 3.521059 1.104486 3.590045 9.283120 10.378096 4.843625 7.861024 5.604212 10.586723 6.948344 10.717566 11.222968 11.605910 12.364980 2.518007 2.553393 3.790834 3.820014 4.382529 3.835706 1.781037 0.000000 4.702090 4.101456 2.197887 3.527437 2.794119 1.105849 4.644046 10.106700 11.352582 5.674767 8.791162 6.583298 11.609425 7.781564 11.895353 12.411080 12.911908 13.655199 2.526588 3.786271 4.360604 2.597551 3.818830 3.134587 1.789683 1.794207 0.000000 3.235158 1.021003 2.962335 2.154261 2.987720 3.630846 2.087052 7.467210 8.531250 2.545037 6.254876 3.912514 8.318818 4.937679 8.565379 8.753902 9.316674 9.852325 3.916109 2.984958 2.467678 4.037529 3.159016 2.490106 3.225037 4.173855 4.527620 0.000000 7.190835 8.065013 10.121177 9.408946 10.466094 9.551234 6.935717 1.111047 2.174961 5.665468 2.147214 4.486863 3.492191 3.232994 4.590217 5.908184 7.052845 8.424107 11.122711 9.408467 10.105978 11.186197 11.037239 9.624649 8.567019 9.536700 10.292614 8.066916 0.000000 7.036449 7.481156 9.728952 8.909905 9.907551 9.412387 6.521336 1.107383 2.199229 5.094423 2.157716 4.142211 2.789695 2.689099 4.050482 5.083294 6.360073 7.561460 10.757548 9.052594 9.455021 10.704421 10.331674 9.022011 8.433885 9.533255 10.212880 7.305013 1.781042 0.000000 7.463903 8.697776 10.933394 9.941354 11.505885 10.509149 7.450574 2.196258 1.107690 6.355503 2.777514 5.055487 2.157531 4.056460 2.679085 4.141310 5.062793 6.541099 11.822929 9.737126 10.528471 12.354400 11.965872 10.809108 9.673529 10.301349 11.395033 8.849940 2.541567 3.108819 0.000000 8.601880 9.484762 11.776781 10.838139 12.143540 11.401022 8.361723 2.172335 1.110520 7.074364 3.484559 5.896074 2.155579 4.603028 3.249113 4.521756 5.685884 7.034319 12.740803 10.792071 11.381106 12.973362 12.568800 11.333647 10.479925 11.342023 12.245001 9.456592 2.399655 2.544526 1.779777 0.000000 3.393048 2.612979 4.923183 4.082406 5.027601 5.044134 2.235668 5.236030 6.350055 1.099996 4.135543 2.147223 6.224793 2.773164 6.663367 7.039733 7.823760 8.571058 5.947682 4.529584 4.554855 5.954199 5.351003 4.256468 4.246910 5.402548 5.946172 2.278836 5.869137 5.027044 6.764229 7.228208 0.000000 5.006905 6.351712 8.430051 7.547877 9.075678 7.912512 5.044682 2.224597 2.865617 4.071324 1.102218 2.703415 3.564862 2.126535 3.996118 5.198401 6.019948 7.381534 9.319295 7.334012 8.255492 9.881539 9.627476 8.428279 7.085982 7.695174 8.785328 6.615719 2.599942 3.123634 2.628351 3.827197 4.690785 0.000000 7.897354 8.367702 10.849307 9.728398 11.109752 10.812703 7.446041 2.891919 2.227501 6.142259 3.599894 5.267003 1.102412 4.080225 2.128573 2.736635 4.099838 5.179446 11.782938 9.785830 10.049116 12.050799 11.325238 10.337686 9.972999 10.849325 11.752179 8.208486 3.851081 2.664792 3.124445 2.595277 6.096694 4.242826 0.000000 2.531713 4.018198 6.033654 5.105558 6.817464 5.620652 2.646181 4.241876 5.081091 2.106884 2.733934 1.100294 5.293588 2.201050 5.457783 6.218731 6.811823 7.898094 6.875905 4.850581 5.854986 7.661402 7.360434 6.316113 4.915912 5.378253 6.582833 4.475889 4.728313 4.725436 4.982931 6.110653 3.096648 2.485326 5.731555 0.000000 4.979334 5.065554 7.345694 6.516569 7.494154 7.177091 4.237545 2.794613 4.000034 2.755618 2.133222 2.193662 4.086079 1.100755 4.890160 5.587227 6.665493 7.676437 8.378353 6.762270 7.038368 8.338163 7.883400 6.638480 6.240571 7.387915 8.023796 4.843979 3.502268 2.462061 4.603917 4.759368 2.565406 3.102503 3.937493 3.156110 0.000000 7.467867 8.687246 11.053618 9.811582 11.718009 10.905330 7.516560 3.961290 2.782505 6.614645 4.012125 5.501124 2.129095 4.847191 1.101485 2.190149 2.729598 4.238032 11.828954 9.519711 10.197556 12.685246 11.997593 11.155422 10.228449 10.628768 11.911583 8.884961 4.723994 4.578066 2.441370 3.517443 7.054702 3.811496 3.102394 5.363821 5.379327 0.000000 8.320015 8.758433 11.288548 9.947679 11.641792 11.515340 7.953890 5.098176 4.248189 6.922785 5.301145 6.264492 2.737992 5.521460 2.191913 1.101148 2.130624 2.783216 12.084688 9.919007 10.045677 12.681583 11.666682 11.030933 10.850380 11.475934 12.549836 8.654696 6.128930 5.018403 4.718158 4.746969 6.932102 5.687560 2.506359 6.599768 5.484036 3.144301 0.000000 8.272577 9.380129 11.733885 10.315472 12.457510 11.846594 8.374888 6.255087 5.164665 7.731204 6.086590 6.897713 4.088679 6.568677 2.725236 2.124888 1.101576 2.229200 12.365677 9.953846 10.477791 13.500226 12.553962 12.042545 11.340694 11.519111 12.921409 9.607271 7.128480 6.697474 4.929285 5.831663 8.153533 5.888502 4.671334 6.729340 7.023436 2.487985 3.100263 0.000000 9.392432 9.775884 12.217329 10.745128 12.638381 12.661229 9.123008 7.460509 6.575305 8.381415 7.436812 7.927778 5.097290 7.510578 4.166155 2.704322 2.172984 1.104381 12.859837 10.639937 10.634863 13.728230 12.494830 12.188511 12.165065 12.558350 13.742037 9.726067 8.500686 7.437411 6.845137 7.099609 8.430219 7.665038 4.978193 8.146352 7.532176 4.734236 2.471838 3.136591 0.000000 8.767462 9.397848 11.715020 10.193277 12.323150 12.159685 8.706899 7.910576 7.069095 8.220372 7.596626 7.781788 5.722741 7.653429 4.549101 3.278631 2.171133 1.108191 12.246221 9.928523 10.076083 13.417784 12.188864 12.006298 11.782124 11.925809 13.261933 9.518069 8.931014 8.085182 7.097975 7.765430 8.462123 7.602332 5.883661 7.792088 7.888338 4.761142 3.552229 2.601564 1.790342 0.000000 10.152628 10.865691 13.252391 11.758830 13.831262 13.605173 10.086146 8.185836 7.076603 9.439964 8.173954 8.834973 5.733049 8.463544 4.557088 3.286414 2.172390 1.108210 13.841065 11.505034 11.703481 14.918124 13.741959 13.436068 13.146136 13.372602 14.699458 10.949999 9.139660 8.363898 7.100766 7.558270 9.654489 8.190357 5.897653 8.854128 8.668248 4.766727 3.563314 2.598506 1.790860 1.776029 0.000000 C16H25NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,5,6,17,16,15,13,9,8,11,14,12,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.1/rA:43O1NCCCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s2;;s8;s7;s8;s10;s9;s11s12;s13;s15;s16;s17;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s9;s9;s10;s11;s13;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5654000 0.1065041 0.0941015 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= 12561 NPrTT= 62581 LenC2= 9723 LenP2D= 29630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.12D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 214 214 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.161029545263 -753.136765443240 0.024264102022 -753.390758458345 -0.253993015105 -752.761995848626 0.628762609719 -753.557381690927 -0.795385842300 -753.595915227671 -0.038533536745 -753.603862507775 -0.007947280103 -753.604727088594 -0.000864580820 -753.604811212185 -0.000084123591 -753.604821526710 -0.000010314525 -753.605027282074 -0.000205755364 -753.605026763128 0.000000518946 -753.605027804672 -0.000001041545 -753.605028088083 -0.000000283410 -753.605028140415 -0.000000052333 -753.605028145278 -0.000000004862 -753.605028145422 -0.000000000145 -753.605028145468 -0.000000000046 -753.605028145470 -0.000000000002 -753.605028145 19 7.495278261630e+02 -4.057976867509e+03 1.401624707286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359207839. IVT= 181864 IEndB= 181864 NGot= 2818572288 MDV= 2465527530 LenX= 2465527530 LenY= 2465474189 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= 26565 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= 2818571624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038586. 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= 26565 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= 1.10D-14 1.00D-09 XBig12= 5.49D+02 2.03D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.51D+02 3.30D+00. 129 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 3.41D-01 5.81D-02. 129 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 6.96D-05 8.53D-04. 59 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 4.95D-09 5.97D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.12D-13 3.82D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.32D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 580 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.346 27.428 222.817 18.434 -7.259 157.561 411.448 80.619 420.141 62.374 -29.100 312.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2094.600S 2017-08-31T10:40:18.000+02:00 -18.71399 -14.01621 -9.98734 -9.92142 -9.91165 -9.91064 -9.90692 -9.90679 -9.90436 -9.90430 -9.90217 -9.90000 -9.89826 -9.89776 -9.89628 -9.88907 -9.88426 -9.87111 -0.92607 -0.83058 -0.74798 -0.73231 -0.72005 -0.71191 -0.68596 -0.65812 -0.62804 -0.61078 -0.60811 -0.57396 -0.54328 -0.51372 -0.50457 -0.49960 -0.49184 -0.49073 -0.45026 -0.42870 -0.41993 -0.41167 -0.40397 -0.39623 -0.38685 -0.37685 -0.37380 -0.36683 -0.36114 -0.35323 -0.34711 -0.34526 -0.33609 -0.32928 -0.32442 -0.32069 -0.31440 -0.31091 -0.30477 -0.29898 -0.29527 -0.29185 -0.28371 -0.28246 -0.27497 -0.26743 -0.20276 -0.19824 -0.19024 -0.18378 -0.07950 -0.04700 0.00566 0.03612 0.05094 0.05576 0.08879 0.09775 0.10094 0.10173 0.11139 0.11567 0.11624 0.12235 0.12469 0.13186 0.13344 0.13640 0.14062 0.14516 0.15090 0.15587 0.16013 0.16427 0.16675 0.17071 0.17380 0.17882 0.18152 0.18380 0.18745 0.19256 0.19904 0.20021 0.20645 0.21455 0.22829 0.24531 0.24807 0.25552 0.25721 0.26207 0.26428 0.27073 0.27298 0.27967 0.28748 0.28971 0.29817 0.30232 0.30565 0.31203 0.31290 0.32433 0.32970 0.33254 0.33462 0.33631 0.34036 0.35001 0.35275 0.35995 0.36370 0.36717 0.37331 0.38583 0.38792 0.39052 0.40056 0.41084 0.41642 0.42841 0.43583 0.43940 0.44331 0.45852 0.46712 0.47489 0.47780 0.48142 0.48518 0.49065 0.50408 0.51353 0.53355 0.53952 0.55039 0.55523 0.57364 0.61016 0.62198 0.62911 0.63704 0.65238 0.67207 0.69232 0.71023 0.72896 0.78517 0.79686 0.81005 0.83053 0.84496 0.85005 0.85943 0.87571 0.88296 0.89884 0.91187 0.92323 0.95134 0.95448 0.96731 0.97680 0.97895 0.99822 1.02848 1.04336 1.06043 1.06164 1.06215 1.06877 1.08148 1.11682 1.12730 1.13812 1.13926 1.15672 1.18613 1.20285 1.23666 1.25636 1.26660 1.28131 1.29915 1.31329 1.33820 1.34288 1.35843 1.36942 1.39373 1.39895 1.50980 1.73184 22.32855 22.36545 22.46230 22.48741 22.49635 22.53295 22.58325 22.61528 22.61824 22.63455 22.66034 22.66419 22.71320 22.71767 22.75199 22.75967 31.51589 41.58758 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.293774 -0.394708 -0.020069 -0.400998 -0.711070 -0.683971 0.251959 -0.475850 -0.474475 -0.396033 -0.122011 -0.117033 -0.156214 -0.228232 -0.213333 -0.197835 -0.167184 -0.740334 0.197436 0.254965 0.212843 0.222727 0.209883 0.202779 0.216167 0.228759 0.204393 0.289942 0.213315 0.209350 0.208851 0.210563 0.207505 0.221460 0.213985 0.263649 0.224405 0.220705 0.221700 0.213473 0.222358 0.226257 0.223694 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.293774 -0.104766 0.177367 0.066810 -0.075681 -0.034652 0.251959 -0.053186 -0.055060 -0.188528 0.099449 0.146616 0.057771 -0.003827 0.007372 0.023865 0.046289 -0.068024 0.00000 -2.28460466e-01 -1.64431482e-01 1.35260876e+00 2.73345935e+02 2.74283641e+01 2.22817036e+02 1.84344238e+01 -7.25923458e+00 1.57561407e+02 -5.5981 -3.1297 -0.0005 0.0005 0.0007 2.8377 11.4570 17.5157 30.0959 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 10.6954 17.2947 30.0753 40.3081 48.9303 53.5051 75.2626 85.1480 103.9082 109.0218 127.0787 159.1881 182.2710 195.8209 212.0465 221.3782 229.5202 253.6765 267.1816 272.2142 278.3486 311.9168 332.9054 348.6630 366.5949 381.6916 407.8179 444.6304 495.3469 508.1621 532.3318 539.1582 610.5003 685.0474 695.6746 766.4451 781.2766 798.6547 834.3422 859.0121 878.4808 882.8491 915.0208 918.8294 933.8210 941.4301 951.4401 952.5558 953.2854 978.8519 989.1793 1001.3771 1012.0510 1018.3243 1030.0978 1040.6289 1092.9869 1111.0966 1124.1406 1141.4085 1144.3801 1165.3422 1188.3526 1191.3447 1194.1153 1209.7447 1235.6388 1248.2995 1256.3919 1279.2442 1287.3849 1298.7214 1300.2269 1300.6834 1307.8891 1315.5003 1329.8203 1342.6637 1346.9523 1361.3295 1376.4846 1393.8729 1395.3040 1451.0751 1453.4289 1456.5338 1459.7202 1462.2505 1469.8010 1473.5905 1479.8435 1482.3302 1491.5953 1583.6383 1627.5036 1640.6741 1662.3420 1677.8317 2950.3546 2960.5639 2963.7981 2963.9113 2964.1013 2979.2912 2983.3064 3016.1650 3031.6435 3031.7761 3055.4430 3066.2227 3068.5411 3068.6494 3069.6626 3074.2047 3074.9201 3076.0705 3084.3164 3085.3959 3085.9463 3090.8365 3094.2785 3105.9327 3552.7279 4.4112 3.9272 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