Gaussian 09 GINC-KIMIK2029 CBGUSER 000247415 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,7,8,3,4,11,12,9,10,1,5,6,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:42CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s7;s6s8;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s11;s12;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21257.inp" -scrdir="/scratch/" chk=000247415.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000247415 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 2 3 4 21 5 6 22 7 23 24 8 25 26 9 11 10 12 9 27 28 10 29 30 13 14 15 19 16 20 17 31 18 32 17 33 18 34 35 36 37 38 39 40 41 42 1.5581 1.5441 1.5373 1.1174 1.519 1.5108 1.1293 1.5375 1.1079 1.1052 1.5323 1.1048 1.1091 1.4199 1.4044 1.407 1.415 1.5049 1.107 1.1096 1.5063 1.1118 1.1099 1.395 1.4064 1.4122 1.494 1.4015 1.4967 1.3987 1.0865 1.3929 1.0874 1.3906 1.0884 1.3969 1.0874 1.0881 1.0886 1.0996 1.0973 1.1004 1.1016 1.0971 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 23 1 1 1 8 8 25 2 2 9 2 2 10 3 3 3 9 9 27 4 4 4 10 10 29 5 5 7 6 6 8 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 11 11 11 37 37 38 12 12 12 40 40 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 21 4 21 21 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 11 11 10 12 12 9 27 28 27 28 28 10 29 30 29 30 30 7 13 13 8 14 14 15 19 19 16 20 20 17 31 31 18 32 32 17 33 33 18 34 34 15 35 35 16 36 36 37 38 39 38 39 39 40 41 42 41 42 42 112.1335 108.5859 107.4112 111.7764 108.1614 108.6236 109.5661 110.2042 106.1943 117.7799 105.842 106.513 113.1591 110.1445 109.6471 108.5112 109.4674 105.6305 110.4267 110.824 109.4051 109.837 110.0484 106.214 113.32 128.1868 118.4931 121.0025 119.7448 119.2116 109.9732 109.7163 110.3714 111.4313 109.7337 105.536 114.3555 109.4297 109.2619 108.2456 109.6054 105.5716 118.1548 121.4464 120.3775 122.6937 120.0275 117.2651 119.2987 124.1763 116.514 120.0204 121.1797 118.7992 119.4507 120.545 120.0031 120.3807 119.8804 119.7383 121.3557 119.1996 119.4437 120.3376 119.9926 119.6697 119.7558 119.9876 120.2509 120.0132 120.0811 119.9055 111.7781 112.5826 111.5162 106.8308 107.0922 106.6958 111.5211 112.6884 111.1276 106.9542 107.2441 107.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3 3 3 4 4 4 21 21 21 2 2 2 4 4 4 21 21 21 2 2 2 3 3 3 21 21 21 1 1 6 6 22 22 1 1 5 5 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 11 11 2 2 9 9 2 2 12 12 2 2 10 10 3 3 27 27 28 28 4 4 29 29 30 30 5 5 7 7 6 6 8 8 5 5 19 19 5 5 5 15 15 15 6 6 20 20 6 6 6 16 16 16 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 6 22 5 6 22 5 6 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 11 9 11 9 11 10 12 10 12 10 12 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 7 13 7 13 15 19 15 19 8 14 8 14 16 20 16 20 5 13 5 13 5 13 6 14 6 14 6 14 17 31 17 31 18 32 18 32 17 33 17 33 37 38 39 37 38 39 18 34 18 34 40 41 42 40 41 42 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 49.523 -179.3396 -64.3622 -74.4848 56.6526 171.63 168.2215 -60.6411 54.3363 2.0873 -119.5628 124.6079 124.2965 2.6464 -113.1829 -116.1676 122.1823 6.353 -64.1668 173.8904 57.101 171.6129 49.67 -67.1193 52.3498 -69.5931 173.6176 -55.2998 124.841 177.722 -2.1372 58.8125 -121.0467 -25.4976 152.1518 101.1722 -81.1783 -140.2733 37.3761 -49.0028 -171.9065 72.2076 73.5603 -49.3433 -165.2292 -171.6233 65.473 -50.4129 38.5295 -83.0789 161.7833 161.0523 39.444 -75.6938 -82.3555 156.0361 40.8983 6.4516 -175.221 -173.6744 4.6531 174.8958 -6.3579 -4.9571 173.7892 0.1813 178.8016 -177.4805 1.1398 -178.5343 1.7638 -0.8426 179.4555 46.4084 -131.9376 168.2975 -10.0485 -75.1833 106.4706 -6.5927 174.7512 115.6638 -62.9923 -129.6611 51.6827 -1.2477 179.1519 177.043 -2.5574 -0.6819 179.6023 178.0118 -1.704 2.029 -178.3361 -176.8119 2.8229 72.4027 -167.3418 -47.4464 -108.8191 11.4364 131.3318 0.08 179.9553 179.789 -0.3358 50.4748 170.7805 -69.1292 -129.2307 -8.925 111.1654 -1.8181 179.0507 177.7844 -1.3467 -0.0911 -179.9002 179.6252 -0.184 1.4366 -179.4346 -178.1974 0.9314 0.3913 -179.7993 -179.4843 0.3251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12659 LenP2D= 41748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.33D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00535 0.00650 0.00842 0.00962 0.01127 0.01212 0.01371 0.01447 0.01505 0.01533 0.01585 0.01967 0.01985 0.02068 0.02084 0.02106 0.02124 0.02132 0.02148 0.02159 0.02165 0.02435 0.02887 0.03143 0.03264 0.03781 0.04003 0.04554 0.04599 0.04885 0.05094 0.05525 0.05669 0.05860 0.06181 0.07019 0.07113 0.07116 0.07244 0.07411 0.07541 0.07953 0.08083 0.08246 0.08700 0.09680 0.10753 0.11207 0.12581 0.15173 0.15464 0.15973 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16022 0.16085 0.16118 0.18607 0.20178 0.21334 0.22079 0.22125 0.22880 0.23489 0.23630 0.24644 0.24731 0.24898 0.25050 0.26517 0.27462 0.28053 0.28303 0.28693 0.30505 0.30694 0.31099 0.31234 0.31833 0.32408 0.32590 0.32633 0.32684 0.32768 0.32819 0.32950 0.33037 0.33129 0.33193 0.33493 0.33542 0.33730 0.33753 0.33986 0.34008 0.34942 0.34990 0.35051 0.35075 0.35113 0.35210 0.36835 0.39431 0.39906 0.40890 0.42393 0.43691 0.45066 0.45258 0.45468 0.46217 0.46482 0.47126 0.56241 RFO step: Lambda=-4.47414579D-07. 1 2 3 0.00177976 0.00000152 0.00000000 0.00000323 0.00000306 0.00000306 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.96552 2.94656 2.91746 2.09819 2.92320 2.89045 2.10154 2.93756 2.09238 2.09059 2.91351 2.09225 2.09490 2.70809 2.70319 2.69029 2.70546 2.86846 2.08815 2.09805 2.88955 2.09821 2.09370 2.66652 2.68016 2.68923 2.87899 2.67324 2.87408 2.66529 2.07220 2.65992 2.07416 2.66274 2.07282 2.67050 2.07247 2.07076 2.07094 2.08644 2.08623 2.08364 2.08919 2.08492 2.09369 1.95479 1.89881 1.85747 1.96477 1.89776 1.88596 1.91562 1.93569 1.83864 2.08640 1.82124 1.84495 1.95168 1.91252 1.92252 1.88333 1.92528 1.86608 1.93023 1.92808 1.89187 1.91574 1.93183 1.86497 1.96589 2.23992 2.07738 2.11108 2.08531 2.08563 1.88725 1.93205 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0.00024 -0.00021 -0.00023 0.00214 0.00203 0.00224 0.00262 0.00251 0.00272 -0.00004 -0.00014 -0.00047 -0.00057 -0.00013 0.00020 -0.00004 0.00030 -0.00005 0.00005 0.00048 0.00058 0.00009 -0.00025 0.00011 -0.00022 2.96558 2.94684 2.91735 2.09808 2.92319 2.89074 2.10143 2.93739 2.09238 2.09072 2.91364 2.09235 2.09488 2.70816 2.70332 2.69032 2.70576 2.86864 2.08826 2.09810 2.88968 2.09824 2.09372 2.66659 2.68033 2.68945 2.87920 2.67337 2.87416 2.66556 2.07231 2.66006 2.07424 2.66293 2.07285 2.67069 2.07254 2.07084 2.07104 2.08644 2.08638 2.08388 2.08932 2.08502 2.09376 1.95462 1.89857 1.85752 1.96494 1.89797 1.88594 1.91562 1.93566 1.83872 2.08590 1.82153 1.84523 1.95214 1.91259 1.92264 1.88308 1.92505 1.86588 1.93037 1.92800 1.89171 1.91567 1.93209 1.86488 1.96598 2.23988 2.07732 2.11095 2.08544 2.08563 1.88799 1.93174 1.90541 1.93036 1.94521 1.86345 1.99076 1.89997 1.92653 1.88207 1.91206 1.84630 2.05040 2.11421 2.11557 2.13433 2.08788 2.06063 2.06561 2.18018 2.03727 2.08702 2.11508 2.08109 2.09318 2.08613 2.10383 2.11167 2.07790 2.09361 2.13415 2.06581 2.08320 2.10989 2.08048 2.09282 2.08044 2.10479 2.09774 2.08364 2.10101 2.09851 1.96345 1.91630 1.96132 1.87940 1.85467 1.88482 1.95643 1.93384 1.94664 1.88662 1.86164 1.87486 0.79934 -3.14113 -1.15260 -1.38378 0.95894 2.94747 2.87126 -1.06921 0.91932 0.16499 -1.92248 2.31256 2.31098 0.22351 -1.82464 -1.88284 2.31288 0.26474 -1.12685 3.03187 0.99420 2.97928 0.85482 -1.18285 0.88295 -1.24151 3.00400 -0.98114 2.15797 3.03807 -0.10601 0.98200 -2.16208 -0.41758 2.67201 1.83738 -1.35622 -2.40200 0.68759 -0.98513 -3.10250 1.13447 1.11961 -0.99776 -3.04398 -3.13134 1.03448 -1.01174 0.71634 -1.38613 2.87780 2.84805 0.74558 -1.27368 -1.38070 2.80002 0.78076 0.12800 -3.09587 -3.01137 0.04795 3.09264 -0.06639 -0.05158 3.07258 0.01456 3.12690 -3.07503 0.03731 -3.12483 0.01828 -0.03448 3.10864 0.85714 -2.20211 2.97536 -0.08389 -1.23768 1.98625 -0.16173 3.00868 1.95071 -1.16206 -2.33097 0.83944 -0.00622 -3.13767 3.05002 -0.08143 -0.01443 3.13074 3.09914 -0.03888 0.01547 -3.13403 -3.11011 0.02356 1.21919 -2.97137 -0.87328 -1.93958 0.15305 2.25113 0.00863 -3.13253 -3.13446 0.00757 0.92398 3.03323 -1.16224 -2.21609 -0.10684 1.98087 -0.03069 3.13322 3.10065 -0.01862 -0.01155 3.13732 3.12644 -0.00788 0.02620 -3.13762 -3.10740 0.01196 0.01442 -3.13443 -3.12761 0.00672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000026 0.008377 0.001780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.749852e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 2 3 4 21 5 6 22 7 23 24 8 25 26 9 11 10 12 9 27 28 10 29 30 13 14 15 19 16 20 17 31 18 32 17 33 18 34 35 36 37 38 39 40 41 42 1.5693 1.5593 1.5439 1.1103 1.5469 1.5296 1.1121 1.5545 1.1072 1.1063 1.5418 1.1072 1.1086 1.4331 1.4305 1.4236 1.4317 1.5179 1.105 1.1102 1.5291 1.1103 1.1079 1.4111 1.4183 1.4231 1.5235 1.4146 1.5209 1.4104 1.0966 1.4076 1.0976 1.4091 1.0969 1.4132 1.0967 1.0958 1.0959 1.1041 1.104 1.1026 1.1056 1.1033 1.1079 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 23 1 1 1 8 8 25 2 2 9 2 2 10 3 3 3 9 9 27 4 4 4 10 10 29 5 5 7 6 6 8 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 11 11 11 37 37 38 12 12 12 40 40 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 21 4 21 21 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 11 11 10 12 12 9 27 28 27 28 28 10 29 30 29 30 30 7 13 13 8 14 14 15 19 19 16 20 20 17 31 31 18 32 32 17 33 33 18 34 34 15 35 35 16 36 36 37 38 39 38 39 39 40 41 42 41 42 42 112.0014 108.7936 106.425 112.5729 108.7337 108.0577 109.757 110.9069 105.3463 119.5418 104.3496 105.7077 111.823 109.5794 110.1525 107.9067 110.3105 106.9186 110.5939 110.471 108.3962 109.7638 110.6858 106.8552 112.6369 128.3379 119.025 120.9563 119.4794 119.4979 108.1315 110.6986 109.1622 110.6231 111.4598 106.7731 114.0504 108.8696 110.3822 107.8305 109.5515 105.794 117.4777 121.1312 121.2146 122.2949 119.6259 118.0586 118.3501 124.9325 116.711 119.5802 121.1806 119.2391 119.9298 119.5224 120.5455 120.9891 119.0557 119.9548 122.2775 118.3745 119.3467 120.886 119.2061 119.9079 119.2056 120.6015 120.1804 119.3852 120.3791 120.2345 112.459 109.7897 112.3887 107.6853 106.2795 108.0077 112.0898 110.8004 111.5141 108.1035 106.6825 107.4222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3 3 3 4 4 4 21 21 21 2 2 2 4 4 4 21 21 21 2 2 2 3 3 3 21 21 21 1 1 6 6 22 22 1 1 5 5 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 11 11 2 2 9 9 2 2 12 12 2 2 10 10 3 3 27 27 28 28 4 4 29 29 30 30 5 5 7 7 6 6 8 8 5 5 19 19 5 5 5 15 15 15 6 6 20 20 6 6 6 16 16 16 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 6 22 5 6 22 5 6 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 11 9 11 9 11 10 12 10 12 10 12 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 7 13 7 13 15 19 15 19 8 14 8 14 16 20 16 20 5 13 5 13 5 13 6 14 6 14 6 14 17 31 17 31 18 32 18 32 17 33 17 33 37 38 39 37 38 39 18 34 18 34 40 41 42 40 41 42 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 45.7198 -180.0113 -66.0975 -79.3677 54.9012 168.8151 164.4212 -61.3099 52.604 9.5823 -110.0187 132.6235 132.5563 12.9554 -104.4024 -107.7442 132.6548 15.297 -64.5714 173.7032 56.9388 170.6767 48.9512 -67.8132 50.5861 -71.1393 172.0963 -56.2043 123.6512 174.0495 -6.095 56.2624 -123.8822 -23.8668 153.1532 105.3623 -77.6177 -137.553 39.467 -56.5614 -177.8885 64.8605 64.0191 -57.308 -174.559 -179.513 59.16 -58.091 41.0772 -79.3796 164.9091 163.2183 42.7615 -72.9498 -79.0712 160.472 44.7607 7.3324 -177.4396 -172.538 2.6901 177.2581 -3.6984 -2.8945 176.149 0.8104 179.1268 -176.209 2.1074 -179.0068 1.0531 -1.9429 178.117 49.1601 -126.0637 170.5339 -4.69 -70.8298 113.9464 -9.2935 172.365 111.7427 -66.5988 -133.5718 48.0866 -0.3313 -179.7739 174.718 -4.7246 -0.8165 179.3938 177.5708 -2.2189 0.8518 -179.5718 -178.2704 1.306 69.842 -170.284 -50.0485 -111.1003 8.7737 129.0092 0.4795 -179.4942 -179.5792 0.4471 52.8175 173.675 -66.7201 -127.1228 -6.2654 113.3395 -1.756 179.5286 177.6808 -1.0346 -0.654 179.7435 179.1338 -0.4687 1.5037 -179.7754 -178.0687 0.6522 0.8212 -179.5757 -179.2053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21399999999988 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,7,8,3,4,11,12,9,10,1,5,6,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:42CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s7;s6s8;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s11;s12;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558082 0.000000 1.544123 2.573875 0.000000 1.537332 2.513542 2.551277 0.000000 2.514004 1.519008 2.907137 3.097294 0.000000 2.517141 1.510778 3.898199 2.909673 2.594035 0.000000 2.572114 2.736502 1.537536 3.701967 2.509518 4.245876 0.000000 2.521052 2.998864 3.897199 1.532321 3.855210 2.556928 4.965874 0.000000 2.907080 2.455861 2.491916 3.691454 1.419928 3.837646 1.504944 4.813847 0.000000 2.846378 2.540010 4.370619 2.553555 3.542936 1.406953 5.096390 1.506291 4.761578 0.000000 3.699731 2.630099 4.206349 3.848516 1.404395 3.100464 3.792055 4.330713 2.427167 3.887172 0.000000 3.793613 2.530961 5.050960 4.324462 3.367482 1.414964 5.114876 3.838614 4.608725 2.434090 3.610880 0.000000 4.241671 3.771966 3.652986 4.815380 2.455370 5.038253 2.516753 5.965323 1.394966 5.940472 2.819716 5.688166 0.000000 4.225227 3.828632 5.761279 3.837929 4.775432 2.436799 6.470017 2.487561 6.074187 1.406430 4.879609 2.801467 7.200111 0.000000 4.817188 3.883248 4.974044 4.939187 2.430544 4.505371 4.278144 5.590733 2.774953 5.273838 1.412156 4.917755 2.412567 6.237119 0.000000 4.904778 3.819381 6.284897 5.176523 4.646000 2.439365 6.480283 4.307169 5.953349 2.802872 4.664746 1.401471 6.993065 2.416141 5.942238 0.000000 5.044007 4.330916 4.765975 5.355025 2.823562 5.305234 3.796573 6.301169 2.412632 6.153897 2.443657 5.808685 1.398664 7.268276 1.390563 6.980240 0.000000 5.078513 4.325465 6.582858 4.981787 5.224595 2.815009 7.058491 3.781199 6.575713 2.428905 5.207391 2.427547 7.655062 1.392863 6.528671 1.396871 7.629770 0.000000 4.301736 3.185883 5.198318 4.140830 2.561607 2.904957 5.063179 4.089728 3.832044 3.390646 1.494048 3.190315 4.308766 4.014661 2.471859 3.851344 3.771307 4.216829 0.000000 4.391087 2.939840 5.316237 5.250776 3.450206 2.536759 4.962126 5.093120 4.434770 3.816649 3.731560 1.496715 5.365000 4.297797 4.797039 2.495051 5.507293 3.786034 3.680489 0.000000 1.117364 2.172096 2.169880 2.170029 3.455214 2.737342 3.268758 2.688022 3.858169 2.933252 4.643199 3.876757 5.229697 4.153138 5.832925 4.855742 6.082293 4.970236 5.088262 4.533806 0.000000 2.164329 1.129277 2.811705 3.465552 2.125841 2.127809 2.638690 3.940399 2.668805 3.342216 3.301743 2.643392 3.969897 4.494987 4.413216 4.002017 4.681856 4.756027 3.962771 2.561097 2.416006 0.000000 2.188655 3.310598 1.107942 2.526533 3.339016 4.545412 2.161768 4.037814 2.835387 4.799462 4.436414 5.802805 3.720263 6.184424 5.039461 6.982446 4.760310 7.143726 5.433291 6.176268 2.925138 3.774893 0.000000 2.180209 3.337136 1.105183 3.236015 3.911816 4.554293 2.172113 4.455682 3.443633 4.971307 5.256573 5.645497 4.560693 6.302534 6.040001 6.837799 5.765192 7.119116 6.206605 5.878892 2.267081 3.325853 1.763178 0.000000 2.188953 3.488375 2.733225 1.104786 4.027903 3.956444 4.111738 2.171983 4.356720 3.471818 4.818451 5.367570 5.402520 4.640471 5.783779 6.175334 6.047827 5.874392 5.175866 6.286330 2.579717 4.322509 2.405185 3.174279 0.000000 2.174061 2.714546 2.850942 1.109119 2.717866 3.214256 3.683253 2.177934 3.302240 3.001338 3.187394 4.562564 4.199800 4.245585 4.110574 5.452858 4.553192 5.322964 3.560114 5.392059 3.088170 3.769759 2.588632 3.762971 1.770590 0.000000 3.517487 3.833549 2.176672 4.501620 3.436433 5.342483 1.107005 5.879413 2.169739 6.142342 4.581359 6.210773 2.627821 7.530275 4.795525 7.581534 4.017116 8.155771 5.945501 5.985065 4.174440 3.717875 2.425533 2.542741 4.720523 4.402742 0.000000 2.932829 2.833456 2.187035 4.317300 2.913755 4.260975 1.109638 5.388380 2.150317 5.283705 4.229381 4.896682 3.151892 6.583778 4.800294 6.274832 4.378833 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AuxInfo=1/0/N:19,20,17,18,15,16,13,14,7,8,3,4,11,12,9,10,1,5,6,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:42CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s7;s6s8;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s11;s12;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.569284 0.000000 1.559251 2.593701 0.000000 1.543851 2.531235 2.581245 0.000000 2.548857 1.546890 2.904022 3.190008 0.000000 2.552510 1.529559 3.943222 2.932786 2.658124 0.000000 2.578716 2.735773 1.554489 3.787998 2.522915 4.261090 0.000000 2.536729 3.027491 3.932502 1.541765 3.981304 2.586688 5.031757 0.000000 2.944284 2.480517 2.487796 3.819515 1.433060 3.893438 1.517922 4.951220 0.000000 2.886006 2.570307 4.424837 2.576177 3.649678 1.423639 5.144162 1.529086 4.868428 0.000000 3.750462 2.680346 4.208155 3.950390 1.430465 3.197829 3.835767 4.497703 2.467613 4.034168 0.000000 3.843124 2.558222 5.105542 4.364144 3.409686 1.431670 5.110502 3.887651 4.633733 2.466494 3.690343 0.000000 4.281781 3.814331 3.634112 4.951743 2.477022 5.118241 2.552493 6.129314 1.411061 6.074648 2.857531 5.739958 0.000000 4.281080 3.866701 5.830924 3.875533 4.883960 2.456523 6.520764 2.527805 6.183668 1.418280 5.032827 2.830083 7.341749 0.000000 4.856688 3.933854 4.947329 5.047175 2.450447 4.611203 4.315631 5.772320 2.802247 5.435091 1.423081 5.012343 2.431902 6.415210 0.000000 4.965879 3.856442 6.353477 5.220582 4.708058 2.459744 6.491516 4.358471 6.000800 2.831296 4.765041 1.414619 7.069083 2.435231 6.065762 0.000000 5.091560 4.390619 4.742371 5.489230 2.855672 5.413725 3.841569 6.491339 2.442601 6.318804 2.480374 5.897366 1.410410 7.447043 1.409061 7.096683 0.000000 5.152076 4.376277 6.667276 5.033834 5.323216 2.846977 7.102541 3.837031 6.668223 2.459368 5.346844 2.459795 7.778655 1.407570 6.695028 1.413169 7.793055 0.000000 4.388237 3.263531 5.242084 4.252730 2.619745 3.033156 5.136002 4.285901 3.904128 3.571900 1.523497 3.304296 4.376512 4.203881 2.509033 3.983429 3.833277 4.387976 0.000000 4.441105 2.972063 5.363659 5.301952 3.456894 2.572448 4.926550 5.157537 4.408531 3.870170 3.772410 1.520900 5.361418 4.350610 4.847684 2.533003 5.543684 3.842169 3.757856 0.000000 1.110313 2.163517 2.185432 2.163090 3.468452 2.759548 3.214290 2.677525 3.851126 2.958735 4.687392 3.919260 5.232163 4.204820 5.862356 4.916508 6.106170 5.045009 5.183658 4.573406 0.000000 2.150146 1.112089 2.824040 3.454804 2.117146 2.120688 2.585195 3.925527 2.638856 3.336775 3.333263 2.658279 3.972622 4.500403 4.446453 4.026478 4.714722 4.784287 4.028803 2.597642 2.374613 0.000000 2.194167 3.253597 1.107241 2.566524 3.211381 4.530019 2.168144 4.089246 2.731948 4.827284 4.285173 5.784889 3.579175 6.231480 4.844235 6.987773 4.580007 7.185355 5.331907 6.134021 2.985024 3.721546 0.000000 2.200849 3.410936 1.106293 3.203679 3.947411 4.645565 2.198677 4.442108 3.458738 5.031782 5.290230 5.773797 4.546899 6.384942 6.033056 6.973949 5.749519 7.245294 6.284463 6.025317 2.313809 3.431271 1.778430 0.000000 2.192011 3.504774 2.754324 1.107172 4.106041 3.986051 4.193878 2.181122 4.472697 3.502780 4.905699 5.414534 5.524074 4.691607 5.872406 6.230560 6.161930 5.940044 5.280099 6.339969 2.580505 4.310415 2.502255 3.093046 0.000000 2.166253 2.713852 2.871744 1.108576 2.807776 3.209723 3.810738 2.193965 3.465906 3.002013 3.271898 4.572054 4.377808 4.256272 4.220066 5.463091 4.713603 5.341531 3.621768 5.418270 3.070623 3.754032 2.564382 3.725011 1.779477 0.000000 3.539536 3.834614 2.202663 4.627618 3.446203 5.362172 1.105002 5.979699 2.169488 6.209176 4.622078 6.196342 2.645620 7.599039 4.825187 7.585544 4.046789 8.205520 6.019886 5.919220 4.130403 3.653815 2.495111 2.543591 4.853527 4.584135 0.000000 2.854485 2.769414 2.186794 4.299211 2.916368 4.184712 1.110238 5.327605 2.183989 5.214990 4.277236 4.814146 3.253800 6.512055 4.878304 6.196339 4.489963 6.936755 5.474459 4.442361 3.170653 2.176180 3.084564 2.515842 4.780590 4.505805 1.778127 0.000000 2.933500 3.679106 4.270386 2.171900 4.840129 3.228484 5.508727 1.110326 5.689717 2.147245 5.511202 4.427347 6.943035 2.839920 6.799554 4.780497 7.438462 4.146479 5.340219 5.706377 2.659976 4.385437 4.519721 4.516291 2.399751 3.080383 6.422113 5.694345 0.000000 3.488527 3.905185 4.757713 2.189618 4.599191 3.368746 5.861339 1.107941 5.617403 2.167841 4.833814 4.566858 6.656147 2.738637 6.017856 4.842848 6.842371 4.105270 4.401650 5.903940 3.751422 4.890137 4.704714 5.318924 2.613239 2.450197 6.761855 6.271351 1.769185 0.000000 4.913659 4.651454 3.955760 5.661840 3.464771 6.048771 2.761111 6.952229 2.172203 7.000649 3.953795 6.685797 1.096564 8.310322 3.431637 8.048135 2.182600 8.776328 5.472330 6.223004 5.796860 4.676538 3.849230 4.690633 6.086465 5.152741 2.395297 3.451823 7.688829 7.511574 0.000000 4.895304 4.742555 6.427749 4.210150 5.734884 3.446179 7.288996 2.699256 7.001183 2.174463 5.847370 3.927648 8.143303 1.097596 7.190378 3.432151 8.233509 2.174581 4.963177 5.448145 4.777492 5.444178 6.719736 6.918669 4.840332 4.616936 8.335827 7.355833 2.802678 2.571367 9.098421 0.000000 5.802186 4.837907 5.988668 5.824900 3.439410 5.285935 5.411460 6.400622 3.899034 6.006371 2.170705 5.557654 3.424185 6.823179 1.096888 6.437526 2.168773 7.019079 2.658910 5.428353 6.801574 5.394131 5.824769 7.084320 6.657037 4.926104 5.900611 5.962341 7.473607 6.497197 4.337306 7.548654 0.000000 5.938384 4.728773 7.258525 6.288088 5.467483 3.450681 7.244063 5.454894 6.713032 3.927972 5.433360 2.172081 7.702706 3.430106 6.628453 1.096702 7.663215 2.178372 4.627489 2.717945 5.865936 4.738245 7.936982 7.868824 7.307419 6.498392 8.315747 6.854444 5.849280 5.919619 8.669751 4.340002 6.918910 0.000000 6.145277 5.485511 5.684141 6.494337 3.951364 6.491495 4.731082 7.521802 3.439884 7.378495 3.467304 6.922030 2.182561 8.476752 2.176852 8.086958 1.095798 8.796999 4.685613 6.494637 7.167089 5.776788 5.432307 6.649591 7.105914 5.665307 4.747295 5.387363 8.481969 7.811112 2.525597 9.244443 2.497562 8.600578 0.000000 6.212006 5.472159 7.740461 6.008459 6.388820 3.942833 8.197731 4.705075 7.748767 3.452253 6.318265 3.451307 8.831133 2.177713 7.624496 2.181212 8.779124 1.095896 5.232513 4.713642 6.056125 5.857099 8.241624 8.291688 6.861274 6.312246 9.300955 8.015263 4.913708 4.824846 9.842125 2.509852 7.854604 2.511832 9.756149 0.000000 4.727214 3.384746 5.706353 4.793947 3.038674 2.842940 5.509134 4.610452 4.367726 3.555898 2.196649 2.625684 4.943988 3.963185 3.205151 3.169087 4.474758 3.801714 1.104099 2.984082 5.352440 3.939595 5.982823 6.685016 5.879830 4.367989 6.457402 5.633797 5.568122 4.837115 6.028646 4.844651 3.337209 3.656753 5.328414 4.600981 0.000000 5.381596 4.329994 6.128325 5.108743 3.497789 4.118536 5.968880 5.149261 4.620532 4.530640 2.163032 4.300931 4.805176 5.016591 2.553616 4.814924 3.959192 5.148463 1.103983 4.667172 6.228825 5.086455 6.086319 7.201480 6.068453 4.337263 6.759154 6.387475 6.231990 5.084044 5.874374 5.666694 2.233103 5.345274 4.607994 5.866088 1.782805 0.000000 4.028904 3.179758 5.072805 3.574335 2.917358 2.710487 5.296354 3.389880 4.259687 2.815683 2.194641 3.288119 4.918628 3.416961 3.310508 3.812508 4.544726 3.871449 1.102614 4.144163 4.768527 4.122853 5.106964 6.063472 4.573989 2.994603 6.227324 5.682500 4.462127 3.364532 5.991747 4.042904 3.520794 4.630038 5.439233 4.710841 1.765592 1.785261 0.000000 4.414774 2.861094 5.126736 5.262639 2.825092 2.864279 4.478745 5.363858 3.702592 4.226748 2.973485 2.190894 4.466573 4.889826 3.874959 3.317205 4.533229 4.537548 3.205434 1.105550 4.791046 2.588990 5.788948 5.913793 6.309868 5.176091 5.402273 4.134047 6.062052 6.048521 5.351761 5.969764 4.460380 3.555435 5.442403 5.446079 2.563032 4.034233 3.830762 0.000000 5.523999 4.060303 6.465379 6.320474 4.460983 3.481167 5.979579 6.035281 5.408895 4.638763 4.567257 2.173051 6.246463 4.839413 5.533550 2.614485 6.294164 4.025823 4.343880 1.103293 5.606052 3.685217 7.232447 7.110655 7.371667 6.416719 6.939392 5.450606 6.559322 6.711477 7.102777 5.915760 5.963332 2.332182 7.168352 4.701035 3.389904 5.110308 4.794877 1.788164 0.000000 4.312655 3.026471 5.084628 5.424772 3.711567 2.947089 4.584036 5.410596 4.387753 4.261299 4.367533 2.185540 5.429888 4.866159 5.403456 3.232522 5.866732 4.467612 4.624762 1.107935 4.271444 2.277568 5.989715 5.584512 6.371948 5.691666 5.529767 3.888738 5.807559 6.296209 6.154769 5.941544 6.121697 3.425106 6.826693 5.351748 3.982296 5.588201 4.953152 1.775671 1.782347 0.000000 0.5618224 0.2976628 0.2488876 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= 240 240 240 240 240 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12632 LenP2D= 41484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.78D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 240 240 240 240 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.889530959439 -774.025785745522 -0.136254786083 -774.255905200763 -0.230119455241 -774.251559729345 0.004345471418 -774.261415412844 -0.009855683499 -774.262132733467 -0.000717320623 -774.262157120680 -0.000024387213 -774.262216757389 -0.000059636709 -774.262216321361 0.000000436028 -774.262217386289 -0.000001064928 -774.262217471083 -0.000000084794 -774.262217490841 -0.000000019758 -774.262217491327 -0.000000000486 -774.262217491402 -0.000000000074 -774.262217491418 -0.000000000016 -774.262217491 15 7.708688271670e+02 -4.942596952260e+03 1.824545855689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21365931e-02 3.01973764e-01 1.12840604e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002675654 0.005390871 0.002057919 0.002471874 0.005027337 0.011258656 -0.003522193 0.009766939 0.001297828 -0.000316205 0.000888525 -0.002372164 -0.006588199 0.005669688 0.005548183 0.000848060 0.001588831 0.003776094 -0.004583302 0.000615547 0.007662141 0.000049707 0.009005518 -0.009322093 -0.003915466 0.005847634 0.005691594 0.003702096 0.004382715 -0.002699930 -0.000768509 -0.010046109 -0.007767456 0.003174503 -0.003605127 0.003610838 -0.004261283 -0.001290812 -0.001972914 0.000753240 0.000955129 -0.001211550 0.002470301 -0.001993632 -0.002421190 0.001156724 -0.002721351 0.002409909 -0.012110050 -0.004753333 -0.000602031 0.012001826 -0.002889599 -0.003125004 0.013989058 -0.003154974 -0.005306180 -0.008165195 -0.005298851 0.005035805 -0.001095799 -0.003491179 -0.003630075 0.000321233 0.001143432 -0.009609097 0.000394806 -0.001956454 -0.000526451 -0.000522277 0.001088324 0.000901095 -0.000325426 0.001566415 0.000433680 -0.001083797 -0.000185424 0.002015441 0.000175632 -0.001980142 -0.000705020 0.002394560 0.001622460 0.001003332 -0.000826396 -0.000694956 -0.000070905 0.001311583 0.000457555 0.000689479 -0.005339152 0.003401397 0.002218369 0.002677689 0.003816945 -0.004740226 0.001545122 -0.003752253 -0.003570590 0.001347240 -0.004762651 0.003522859 -0.004388851 -0.003052296 -0.001902189 0.005114729 -0.001464222 -0.000995396 0.003657050 -0.000779006 0.000289490 -0.004708643 -0.003177135 -0.002453072 0.002192319 -0.001114355 0.000108425 -0.003467770 -0.000291714 0.000486045 0.004194783 -0.002318837 0.000333715 -0.002631276 0.002539149 0.004652637 0.013989058 0.004223315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -774.270196814212 -774.270347979868 -0.000151165656 -774.270347648043 0.000000331825 -774.270287671165 0.000059976878 -774.270287869066 -0.000000197901 -774.270288081711 -0.000000212645 -774.270288385859 -0.000000304149 -774.270288391818 -0.000000005958 -774.270288392779 -0.000000000962 -774.270288392924 -0.000000000145 -774.270288392932 -0.000000000008 -774.270288393 11 7.700303245550e+02 -4.902284663908e+03 1.804877093251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.906439 -9.905907 -9.905371 -9.903921 -9.903608 -9.902226 -9.900336 -9.898597 -9.896763 -9.894699 -9.894051 -9.893912 -9.892902 -9.892233 -9.891471 -9.890086 -9.890058 -9.886712 -9.885351 -9.876124 -0.790692 -0.771131 -0.741316 -0.713011 -0.704612 -0.680274 -0.671249 -0.650343 -0.642641 -0.611741 -0.600449 -0.572736 -0.554543 -0.532460 -0.524426 -0.507367 -0.497237 -0.472358 -0.443916 -0.434145 -0.421581 -0.414281 -0.406396 -0.396602 -0.384873 -0.378144 -0.371420 -0.370671 -0.357857 -0.354972 -0.351966 -0.346427 -0.343939 -0.340729 -0.331618 -0.325958 -0.321775 -0.314601 -0.307420 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0.644991 0.648792 0.658135 0.663998 0.685253 0.714223 0.731121 0.742875 0.760231 0.807390 0.815237 0.825475 0.840827 0.882748 0.895915 0.904325 0.922454 0.930809 0.949223 0.957940 0.975660 0.987110 0.992536 1.007163 1.018219 1.025240 1.032161 1.062118 1.078536 1.095304 1.099391 1.109547 1.124264 1.136599 1.153700 1.163830 1.174356 1.192646 1.200961 1.211489 1.226050 1.238503 1.256469 1.263465 1.269798 1.284803 1.300456 1.317453 1.329406 1.360266 1.380490 1.447076 1.474042 1.484664 1.541124 1.645094 22.330659 22.426244 22.540046 22.579326 22.592407 22.615477 22.621948 22.625166 22.650124 22.665619 22.672473 22.697389 22.703495 22.721590 22.733608 22.741090 22.744582 22.780948 22.823926 22.835706 15.955215 15.954674 15.955751 15.954070 15.954267 15.953331 15.953852 15.958311 15.955494 15.956421 15.955379 15.956659 15.954589 15.954157 15.954401 15.954551 15.957539 15.956985 15.955377 15.954952 1.380613 1.469499 1.400036 1.431283 1.474520 1.537156 1.538920 1.488122 1.557505 1.463436 1.521245 1.415768 1.470354 1.390528 1.421355 1.396735 1.446606 1.290151 1.068603 1.078734 1.122656 1.192658 1.147329 1.094275 1.211848 1.087305 1.164272 1.155842 1.164134 1.157018 1.127862 1.156866 1.270569 1.184672 1.202285 1.224138 1.217374 1.230467 1.189628 1.258185 1.367043 1.120900 1.405324 1.141825 1.398043 1.345328 1.488772 1.171175 1.243505 1.216371 1.210353 1.379403 1.407491 1.430861 1.437232 1.131075 1.046069 1.463746 1.340897 1.284926 1.112448 1.234471 1.140502 1.231106 1.163645 1.139706 1.087218 1.223907 1.113579 1.186745 1.183210 1.182715 1.113117 1.164878 1.122922 1.272360 1.112828 1.153351 1.251406 1.064759 1.244949 1.167153 1.129706 1.349627 1.187837 1.323084 1.372395 1.492344 1.515962 1.471931 1.359135 1.256106 1.248390 1.233542 1.482852 1.260371 1.308272 1.444215 1.615194 1.660824 1.398076 1.591763 1.428306 1.511380 1.505118 1.672209 1.691823 1.539923 1.699577 1.739654 1.680795 1.706771 2.115522 1.914092 2.099354 2.096814 2.330304 1.764853 1.814656 1.864852 1.825082 1.970571 2.032920 1.865464 2.458493 2.098582 2.220423 1.972335 2.021491 2.087992 1.909318 1.888917 2.199337 1.875954 2.147083 1.907054 1.983209 2.207051 1.969363 1.970112 1.955818 2.052481 2.122621 1.976567 2.121731 2.424181 2.591051 2.502397 2.097975 2.992822 2.384740 2.447076 2.309605 2.282280 2.112807 2.300703 2.239542 2.270569 2.081572 2.321626 2.253954 2.568323 2.597588 3.015199 3.033520 2.977692 2.969796 2.985941 2.801213 2.936884 3.034706 2.966433 3.010983 2.975131 2.930628 2.914671 2.817781 2.687569 2.686633 2.742086 2.788621 2.682358 2.695852 2.771502 2.696424 2.624918 2.666784 2.742957 2.801153 2.946826 2.853466 2.983610 2.884682 2.798529 2.776408 2.889615 2.883298 2.923426 2.845144 2.865364 2.936008 2.982291 3.022642 3.249491 57.412021 57.409064 57.416987 57.413084 57.410549 57.411407 57.407499 57.407370 57.398635 57.399562 57.395853 57.385675 57.392851 57.393957 57.392249 57.396253 57.403244 57.392006 57.391579 57.392807 7.700303245550D+02 PT3243.500S 2018-01-26T04:48:17.000+01:00 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.080912 -0.313893 -0.501034 -0.520770 0.132985 0.187972 -0.625982 -0.574383 0.403101 0.278283 0.303637 0.280349 -0.504109 -0.411172 -0.464459 -0.463003 -0.238888 -0.248928 -0.881036 -0.874113 0.233576 0.217412 0.232652 0.215698 0.217682 0.237549 0.230532 0.209977 0.227255 0.224252 0.242379 0.239113 0.235259 0.239060 0.226574 0.225602 0.255793 0.231032 0.252245 0.254194 0.235498 0.233019 0.00000 -9.90223 -9.90034 -9.89860 -9.89676 -9.89470 -9.89405 -9.89391 -9.89290 -9.89223 -9.89147 -9.89009 -9.89006 -9.88671 -9.88535 -9.87612 -0.79069 -0.77113 -0.74132 -0.71301 -0.70461 -0.68027 -0.67125 -0.65034 -0.64264 -0.61174 -0.60045 -0.57274 -0.55454 -0.53246 -0.52443 -0.50737 -0.49724 -0.47236 -0.44392 -0.43414 -0.42158 -0.41428 -0.40640 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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0.01642 -0.01635 0.02121 -0.04641 0.00314 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.17435 0.81405 0.72128 0.57959 0.87721 0.85128 0.87612 0.08199 0.04789 0.04447 1.17426 0.81381 0.70932 0.73828 0.86607 0.86640 0.90972 0.00324 0.04841 0.17575 1.17431 0.81418 0.72240 0.64539 0.85949 0.88389 0.90946 0.10400 0.17739 0.21130 1.17428 0.81415 0.72063 0.65250 0.86669 0.92026 0.87458 0.12461 0.24316 0.11698 1.17439 0.81370 0.74632 0.46736 0.89158 0.86080 0.82244 -0.04258 0.04573 0.07175 1.17435 0.81366 0.74439 0.48569 0.88664 0.86062 0.84233 -0.07155 0.03471 0.07103 1.17425 0.81411 0.72099 0.68564 0.91747 0.86261 0.89671 0.24945 0.12318 0.17410 1.17425 0.81414 0.72079 0.65840 0.88182 0.88759 0.90804 0.13299 0.17596 0.21359 1.17439 0.81382 0.75361 0.40325 0.92060 0.85730 0.80634 -0.21523 -0.00101 0.10469 1.17439 0.81378 0.75098 0.44117 0.90838 0.84734 0.82599 -0.14228 0.02698 0.07319 1.17441 0.81379 0.75240 0.44618 0.90523 0.85088 0.81381 -0.06913 -0.01570 0.05159 1.17440 0.81382 0.75258 0.42834 0.90264 0.84541 0.82870 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0.25790 0.50842 0.26241 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.068230 -0.305283 -0.501790 -0.507839 0.148512 0.158125 -0.618518 -0.567575 0.382238 0.280076 0.276536 0.270087 -0.481470 -0.404709 -0.441023 -0.443652 -0.244623 -0.251871 -0.852385 -0.858077 0.227390 0.213996 0.236296 0.214024 0.213649 0.232600 0.229490 0.207544 0.224338 0.223562 0.235729 0.231994 0.226076 0.231598 0.223405 0.222663 0.252994 0.222616 0.247563 0.255065 0.229709 0.229170 0.00000 2.85259309e-02 3.25158462e-01 9.48295595e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0725 0.8265 0.2410 0.8639 -115.6475 -114.4572 -117.5714 -2.0496 -2.4687 0.0964 0.2445 1.4348 -1.6794 -2.0496 -2.4687 0.0964 -6.6929 -0.1362 -1.8109 1.9170 -8.9731 -9.5265 3.6360 -2.8214 -6.1696 -20.4894 -3726.5015 -1854.0418 -960.9667 -35.2309 -71.5146 -7.0762 30.7692 -29.2329 14.2740 -948.5805 -850.4141 -449.6494 0.2657 27.9727 -4.1208 0 -774.2702884 9.276E-9 4.104E-5 0.1817998,1.066765,-1.2485648,-1.5238037,-1.8353991,0.0716808 C01 [X(C20H22)] 0.0285259 0.3251585 0.0948296 @ 0.000058764 0.000082472 -0.000045093 -0.000090814 0.000067761 0.000119295 -0.000076186 -0.000064836 0.000080924 0.000017254 -0.000074438 0.000025464 0.000056823 0.000022706 -0.000005261 0.000022895 0.000015194 -0.000102580 0.000119259 0.000088004 -0.000072565 -0.000018510 0.000000383 0.000009660 -0.000046891 -0.000037837 -0.000055746 -0.000022146 0.000006466 -0.000002614 -0.000010612 -0.000043416 -0.000027449 0.000031208 -0.000056608 0.000075299 0.000017497 0.000032831 0.000102738 0.000021581 -0.000007486 -0.000002264 -0.000037163 -0.000034412 0.000015210 -0.000021233 -0.000030105 -0.000006900 -0.000048431 -0.000061197 -0.000067427 0.000036104 -0.000004232 -0.000032460 -0.000001923 -0.000020366 0.000100537 0.000066203 0.000049281 -0.000006307 -0.000005187 -0.000025543 -0.000026836 0.000002285 -0.000003814 -0.000026464 -0.000016394 -0.000000988 0.000018070 -0.000027741 0.000019728 0.000031153 -0.000006461 0.000035766 -0.000004546 -0.000015626 0.000015674 0.000025501 -0.000044033 0.000002866 -0.000023911 -0.000014755 -0.000029512 0.000015429 -0.000016957 0.000024397 0.000001688 0.000007710 0.000012513 0.000005594 -0.000034537 0.000015470 -0.000016477 0.000010253 0.000019296 -0.000019366 0.000040201 -0.000002321 -0.000017243 0.000003106 -0.000018207 0.000011738 -0.000024285 -0.000008250 0.000009394 0.000029652 0.000010768 0.000005463 0.000038804 0.000008737 -0.000050343 0.000006997 -0.000021547 -0.000049052 0.000051923 0.000066222 -0.000029252 -0.000028684 -0.000024667 0.000007396 0.000025767 -0.000016659 0.000021107 -0.000055718 -0.000010094 0.000008494 240.21399999999988 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,7,8,3,4,11,12,9,10,1,5,6,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:42CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s7;s6s8;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s11;s12;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247415 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,7,8,3,4,11,12,9,10,1,5,6,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:42CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s7;s6s8;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s11;s12;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21868.inp" -scrdir="/scratch/" chk=000247415-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247415 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000206 0.000048 0.028582 0.008105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.024531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1553.1069275357 244 568 244 71 71 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 42 42 42 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 0 240.21399999999988 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,7,8,3,4,11,12,9,10,1,5,6,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:42CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s7;s6s8;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s11;s12;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.569284 0.000000 1.559251 2.593701 0.000000 1.543850 2.531235 2.581245 0.000000 2.548857 1.546890 2.904023 3.190008 0.000000 2.552510 1.529558 3.943222 2.932785 2.658124 0.000000 2.578715 2.735772 1.554489 3.787998 2.522915 4.261090 0.000000 2.536728 3.027491 3.932501 1.541765 3.981304 2.586687 5.031756 0.000000 2.944284 2.480517 2.487796 3.819514 1.433059 3.893437 1.517922 4.951219 0.000000 2.886006 2.570307 4.424838 2.576178 3.649677 1.423639 5.144162 1.529087 4.868428 0.000000 3.750461 2.680346 4.208156 3.950390 1.430465 3.197829 3.835767 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5.847369 3.927648 8.143303 1.097596 7.190378 3.432150 8.233510 2.174581 4.963176 5.448145 4.777493 5.444178 6.719737 6.918669 4.840332 4.616937 8.335827 7.355833 2.802678 2.571366 9.098421 0.000000 5.802185 4.837907 5.988668 5.824900 3.439410 5.285935 5.411460 6.400621 3.899034 6.006370 2.170704 5.557654 3.424186 6.823179 1.096887 6.437526 2.168773 7.019079 2.658910 5.428353 6.801574 5.394132 5.824769 7.084319 6.657036 4.926104 5.900611 5.962341 7.473606 6.497197 4.337307 7.548653 0.000000 5.938384 4.728774 7.258526 6.288088 5.467483 3.450682 7.244063 5.454894 6.713032 3.927972 5.433361 2.172081 7.702707 3.430106 6.628453 1.096702 7.663215 2.178372 4.627489 2.717945 5.865936 4.738245 7.936983 7.868825 7.307419 6.498392 8.315747 6.854444 5.849280 5.919619 8.669752 4.340002 6.918910 0.000000 6.145276 5.485511 5.684141 6.494337 3.951364 6.491495 4.731082 7.521802 3.439884 7.378495 3.467304 6.922031 2.182561 8.476752 2.176852 8.086958 1.095798 8.796999 4.685613 6.494637 7.167089 5.776789 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1.103292 5.606052 3.685216 7.232447 7.110655 7.371667 6.416719 6.939392 5.450605 6.559322 6.711477 7.102777 5.915760 5.963331 2.332183 7.168351 4.701035 3.389904 5.110308 4.794877 1.788164 0.000000 4.312654 3.026470 5.084629 5.424771 3.711567 2.947089 4.584036 5.410596 4.387753 4.261298 4.367533 2.185539 5.429888 4.866159 5.403456 3.232522 5.866733 4.467612 4.624762 1.107936 4.271444 2.277568 5.989715 5.584512 6.371947 5.691666 5.529768 3.888738 5.807558 6.296209 6.154769 5.941543 6.121697 3.425106 6.826693 5.351748 3.982296 5.588202 4.953151 1.775672 1.782347 0.000000 C20H22 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 0 240.21399999999988 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,7,8,3,4,11,12,9,10,1,5,6,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:42CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s7;s6s8;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s11;s12;s1;s2;s3;s3;s4;s4;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5618224 0.2976627 0.2488876 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= 13530 NPrTT= 68382 LenC2= 12632 LenP2D= 41484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.78D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 240 240 240 240 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.922230079575 -774.050979597452 -0.128749517878 -774.267050530031 -0.216070932579 -774.265588273318 0.001462256713 -774.269669217284 -0.004080943966 -774.270430034577 -0.000760817293 -774.270460714743 -0.000030680166 -774.270315513244 0.000145201499 -774.270315254066 0.000000259178 -774.270316166142 -0.000000912076 -774.270316328706 -0.000000162564 -774.270316350050 -0.000000021344 -774.270316350698 -0.000000000648 -774.270316350855 -0.000000000157 -774.270316350862 -0.000000000008 -774.270316351 15 7.700301652655e+02 -4.902284469567e+03 1.804877060415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086178. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.11D+02 8.54D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 6.71D+01 1.28D+00. 126 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.64D-01 3.25D-02. 126 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.39D-05 4.79D-04. 66 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 9.95D-09 8.13D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.43D-12 5.74D-08. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.74D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 576 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.832 -3.075 195.498 -11.520 1.295 161.495 442.610 -10.207 357.547 -33.313 5.376 308.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4811.200S 2018-01-26T05:08:39.000+01:00 -9.90644 -9.90591 -9.90538 -9.90392 -9.90361 -9.90223 -9.90033 -9.89860 -9.89676 -9.89470 -9.89405 -9.89392 -9.89290 -9.89224 -9.89147 -9.89008 -9.89006 -9.88672 -9.88535 -9.87612 -0.79069 -0.77113 -0.74132 -0.71301 -0.70461 -0.68027 -0.67125 -0.65034 -0.64264 -0.61174 -0.60045 -0.57274 -0.55454 -0.53246 -0.52443 -0.50737 -0.49724 -0.47236 -0.44392 -0.43415 -0.42158 -0.41428 -0.40640 -0.39660 -0.38487 -0.37815 -0.37142 -0.37067 -0.35786 -0.35497 -0.35197 -0.34643 -0.34394 -0.34073 -0.33162 -0.32596 -0.32177 -0.31460 -0.30742 -0.30107 -0.29431 -0.29218 -0.28513 -0.28216 -0.26227 -0.25925 -0.25688 -0.20677 -0.20480 -0.20245 -0.20038 -0.03181 -0.02983 -0.02239 -0.02116 0.07880 0.08282 0.09337 0.09836 0.10183 0.10551 0.10893 0.11255 0.11622 0.12687 0.13093 0.13541 0.13634 0.14409 0.14475 0.14898 0.15179 0.15795 0.16060 0.16257 0.16412 0.17174 0.17676 0.17951 0.18442 0.18900 0.19175 0.20549 0.20883 0.21449 0.21661 0.22854 0.23329 0.24080 0.24299 0.24953 0.25212 0.25823 0.26369 0.26606 0.27554 0.28439 0.29158 0.30065 0.30410 0.30774 0.31220 0.32034 0.32980 0.33427 0.34091 0.34904 0.35226 0.35581 0.36387 0.37380 0.37457 0.38048 0.38167 0.38743 0.39003 0.39177 0.40359 0.40582 0.41417 0.42302 0.42568 0.43138 0.43243 0.44063 0.44639 0.45720 0.46044 0.46597 0.47036 0.48490 0.49184 0.49764 0.50178 0.51408 0.53219 0.53465 0.54766 0.55654 0.56083 0.56834 0.57372 0.58455 0.60352 0.61537 0.62601 0.63108 0.64306 0.64499 0.64880 0.65813 0.66400 0.68524 0.71421 0.73111 0.74285 0.76023 0.80740 0.81525 0.82546 0.84085 0.88276 0.89590 0.90432 0.92245 0.93081 0.94922 0.95794 0.97566 0.98711 0.99254 1.00716 1.01822 1.02524 1.03217 1.06211 1.07854 1.09530 1.09940 1.10954 1.12426 1.13660 1.15370 1.16383 1.17436 1.19265 1.20096 1.21149 1.22605 1.23851 1.25647 1.26346 1.26980 1.28480 1.30045 1.31745 1.32940 1.36026 1.38049 1.44707 1.47404 1.48466 1.54113 1.64510 22.33066 22.42624 22.54004 22.57933 22.59240 22.61548 22.62195 22.62516 22.65012 22.66562 22.67247 22.69738 22.70349 22.72159 22.73361 22.74109 22.74458 22.78095 22.82392 22.83571 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.068227 -0.305368 -0.501811 -0.507928 0.148579 0.158105 -0.618464 -0.567546 0.382221 0.279990 0.276593 0.270171 -0.481511 -0.404723 -0.440988 -0.443631 -0.244628 -0.251871 -0.852348 -0.858118 0.227366 0.214005 0.236289 0.214024 0.213667 0.232628 0.229486 0.207529 0.224341 0.223562 0.235743 0.231987 0.226057 0.231605 0.223402 0.222674 0.252986 0.222606 0.247541 0.255085 0.229724 0.229194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C C C C C C C C C 0.159139 -0.091363 -0.051498 -0.061633 0.148579 0.158105 -0.181449 -0.119643 0.382221 0.279990 0.276593 0.270171 -0.245768 -0.172736 -0.214931 -0.212026 -0.021227 -0.029197 -0.129214 -0.144114 0.00000 3.08703816e-02 3.21790947e-01 1.05217839e-01 2.52832259e+02 -3.07525380e+00 1.95497838e+02 -1.15201089e+01 1.29481812e+00 1.61494610e+02 -15.1252 -11.1073 -0.0004 -0.0004 0.0005 3.4573 44.9512 67.1123 79.0040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.8254 67.0978 78.9971 125.4348 131.0671 158.0324 177.5451 189.4845 198.7078 224.8178 240.8227 278.4346 298.9474 311.0607 337.3136 351.9533 416.1355 432.4701 459.2223 471.2141 484.2939 498.7536 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