Gaussian 09 GINC-KIMIK2065 CBGUSER 000215294 EM64L-G09RevD.01 24-Nov-2017 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 238.17669999999987 0 1 AuxInfo=1/0/N:10,9,13,14,19,18,7,12,16,11,6,5,8,4,17,15,3,2,1/E:(3,4)/CRV:8.3,9.3,10.3,13.3,15.3,16.3/rA:46OONCCCCC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s7;s8;s8;s3;s3;s1s11;s12;s2s15s16;s1;s2;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8346.inp" -scrdir="/scratch/" chk=000215294.chk nprocshared=4 mem=3GB #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 000215294 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 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 R46 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 18 18 18 19 19 19 15 18 17 19 6 13 14 5 6 8 20 7 9 21 22 23 10 24 25 11 12 26 27 28 29 30 31 15 32 16 33 34 35 36 37 38 39 17 17 40 41 42 43 44 45 46 1.388 1.4469 1.3797 1.4481 1.5006 1.4918 1.4923 1.5524 1.5536 1.5158 1.1228 1.5459 1.5335 1.1197 1.1114 1.1101 1.5257 1.1081 1.1102 1.4064 1.4004 1.0971 1.0959 1.0942 1.0949 1.0961 1.1045 1.3948 1.0864 1.3966 1.0902 1.1032 1.0989 1.1019 1.1013 1.099 1.1103 1.4197 1.4012 1.0893 1.0938 1.0936 1.0971 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 6 6 13 5 5 5 6 6 8 4 4 4 7 7 9 3 3 3 4 4 22 5 5 5 10 10 24 4 4 11 5 5 5 26 26 27 7 7 7 29 29 30 8 8 15 8 8 16 3 3 3 34 34 35 3 3 3 37 37 38 1 1 11 12 12 17 2 2 15 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 13 14 14 6 8 20 8 20 20 7 9 21 9 21 21 4 22 23 22 23 23 10 24 25 24 25 25 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 11 17 17 17 40 40 15 16 16 41 42 43 42 43 43 44 45 46 45 46 46 117.4073 117.8927 111.4156 111.0481 110.5991 112.2327 112.3677 107.2164 108.4828 108.1325 108.2494 112.4565 110.4407 108.1758 110.6251 106.9401 108.0112 107.673 112.704 110.732 110.4485 109.648 105.6324 114.7241 108.542 108.9068 109.3433 109.156 105.7908 121.2033 119.3015 119.4736 111.4264 111.6419 111.4501 106.9824 107.6456 107.4572 111.2487 111.6913 111.2218 107.5553 107.5676 107.344 120.2148 119.1643 120.6208 120.747 119.8666 119.3781 108.6234 115.1625 108.9945 108.6723 106.8065 108.2676 108.7384 115.1197 108.8616 108.3858 107.2436 108.2183 124.6511 115.236 120.1126 120.0863 121.0514 118.8621 127.9275 112.7114 119.3605 110.4448 110.3647 101.7043 111.8777 111.0141 111.0004 110.05 101.9252 110.1015 111.735 110.9389 111.749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 19 19 17 17 17 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 6 6 6 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 6 6 20 20 4 4 4 9 9 9 21 21 21 4 4 4 7 7 7 21 21 21 5 5 5 24 24 24 25 25 25 4 4 12 12 4 4 11 11 8 8 32 32 8 8 33 33 1 1 11 11 12 12 40 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 18 18 18 17 17 19 19 19 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 17 41 42 43 15 16 44 45 46 4 22 23 4 22 23 34 35 36 34 35 36 37 38 39 37 38 39 7 9 21 7 9 21 7 9 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 32 15 32 16 33 16 33 1 17 1 17 17 40 17 40 2 16 2 16 2 15 2 15 1.9295 -178.2589 61.1379 -63.0955 179.0463 1.1005 -179.1843 -61.6522 179.6638 60.941 -138.9875 98.9545 -19.1244 97.2417 -24.8163 -142.8952 61.5096 -60.6023 177.5297 -174.4655 63.4227 -58.4454 -171.0055 67.1978 -54.4747 64.7589 -57.0378 -178.7103 56.724 -179.1639 -61.1507 179.3093 -56.5786 61.4346 -61.8727 62.2395 -179.7473 -143.3468 -19.902 96.1054 91.8958 -144.6595 -28.6521 -25.2917 98.1531 -145.8395 -45.127 136.5737 79.5506 -98.7487 -163.3369 18.3638 57.9885 -179.3917 -64.6659 -66.0215 56.5983 171.3241 176.5911 -60.789 53.9368 59.5921 -59.9633 179.8607 -175.2491 65.1955 -54.9805 -58.522 -178.0774 61.7466 172.3059 52.1095 -67.7997 50.1193 -70.0771 170.0138 -65.1742 174.6294 54.7202 -179.1123 1.0365 -0.8159 179.3329 179.0527 0.1047 0.7236 -178.2243 -179.8433 0.3537 0.0057 -179.7972 -0.1636 179.9601 178.7894 -1.0868 0.0857 -179.6129 179.9065 0.2079 179.9542 -0.3035 -0.1668 179.5754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12782 LenP2D= 40347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.24D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00268 0.00355 0.00392 0.00462 0.00488 0.00498 0.00625 0.00742 0.00771 0.00964 0.01068 0.01562 0.01811 0.01901 0.01989 0.02025 0.02077 0.02102 0.02113 0.02127 0.02129 0.02547 0.03344 0.03596 0.03972 0.04627 0.04688 0.04806 0.05125 0.05223 0.05421 0.05472 0.05504 0.05525 0.05600 0.05869 0.06839 0.06906 0.07300 0.07336 0.08835 0.09553 0.09954 0.10082 0.10606 0.10971 0.12657 0.12852 0.15523 0.15727 0.15782 0.15850 0.15966 0.15982 0.15987 0.15996 0.16001 0.16004 0.16006 0.16008 0.16016 0.16018 0.16047 0.16073 0.16080 0.16124 0.16161 0.16419 0.16565 0.16726 0.17275 0.17773 0.18550 0.19187 0.22349 0.22933 0.23241 0.23541 0.24615 0.24825 0.25125 0.25636 0.26463 0.27690 0.28495 0.29055 0.29919 0.30173 0.30768 0.31423 0.31530 0.31778 0.32333 0.32570 0.32665 0.32695 0.32890 0.33123 0.33318 0.33421 0.33476 0.33516 0.33703 0.33818 0.33904 0.34002 0.34076 0.34136 0.34183 0.34224 0.34258 0.34299 0.34352 0.34390 0.34710 0.34785 0.34882 0.35075 0.36330 0.36790 0.38439 0.39661 0.40203 0.42043 0.43949 0.45325 0.45729 0.47122 0.48168 0.52690 0.75544 RFO step: Lambda=-1.19869941D-07. 1 2 3 0.00166104 0.00000131 0.00000000 0.00000082 0.00000021 0.00000021 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 R46 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 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 2.66454 2.76538 2.66154 2.79012 2.79668 2.78813 2.78628 2.97273 2.93811 2.89202 2.09571 2.94706 2.92630 2.10280 2.11902 2.09640 2.92203 2.09634 2.09286 2.67991 2.67069 2.08474 2.09105 2.09057 2.08932 2.08796 2.08998 2.66772 2.06904 2.67011 2.07257 2.08894 2.11971 2.08771 2.08713 2.12032 2.08404 2.70287 2.66215 2.06860 2.09368 2.09238 2.07925 2.08305 2.08065 2.09396 2.04946 2.04927 1.94606 1.98048 1.95670 1.93372 1.93998 1.86358 1.95906 1.89099 1.87222 1.98917 1.94005 1.86312 1.93250 1.85968 1.87237 1.99990 1.93090 1.87526 1.89212 1.90175 1.85862 2.01588 1.87521 1.91720 1.89800 1.90273 1.84718 2.10861 2.11032 2.06401 1.94324 1.94425 1.92888 1.87443 1.88884 1.88174 1.92961 1.94894 1.94981 1.87618 1.87441 1.88153 2.11902 2.07768 2.08590 2.10803 2.08924 2.08580 1.91528 1.98223 1.91398 1.88136 1.88530 1.88296 1.90698 1.97642 1.92454 1.88539 1.87540 1.89209 2.16288 2.02855 2.09158 2.11268 2.11969 2.05079 2.16471 2.04480 2.07058 1.94649 1.94010 1.83499 1.91252 1.91292 1.91540 1.93850 1.83122 1.92717 1.93119 1.91884 1.91536 -0.07560 3.04600 1.12579 -1.01419 -3.08560 0.96408 -2.26340 -1.10404 3.09196 1.02937 -2.99677 1.14116 -0.88107 1.05690 -1.08837 -3.11059 0.99644 -1.11046 3.06472 -3.04448 1.13181 -0.97621 3.11841 1.01616 -1.10728 0.89442 -1.20783 2.95192 0.89942 3.09798 -1.14869 3.09035 -0.99428 1.04224 -1.15627 1.04229 3.07881 3.02691 -1.09025 0.92583 0.84674 3.01276 -1.25435 -1.21739 0.94864 2.96471 -1.22085 1.89664 0.95588 -2.20983 3.03107 -0.13464 1.03007 -3.13182 -1.13033 -1.17246 0.94884 2.95033 3.08015 -1.08173 0.91976 1.05011 -1.04179 -3.13329 -3.00344 1.18785 -0.90365 -0.98074 -3.07263 1.11905 3.11013 1.02207 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0.00006 0.00008 -0.00004 -0.00004 -0.00008 0.00008 0.00003 -0.00008 0.00001 0.00002 -0.00006 0.00002 -0.00006 0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00004 -0.00015 0.00011 0.00010 -0.00043 -0.00062 0.00051 0.00050 0.00049 0.00088 0.00034 -0.00104 -0.00084 -0.00092 0.00177 0.00153 0.00157 0.00135 0.00112 0.00115 -0.00034 -0.00034 -0.00034 0.00013 0.00013 0.00013 0.00102 0.00093 0.00105 0.00053 0.00045 0.00056 0.00053 0.00059 0.00054 0.00052 0.00058 0.00053 0.00049 0.00055 0.00050 -0.00091 -0.00059 -0.00079 -0.00097 -0.00064 -0.00085 -0.00089 -0.00056 -0.00077 -0.00012 0.00038 -0.00020 0.00029 -0.00017 0.00032 0.00071 0.00065 0.00066 0.00063 0.00056 0.00058 0.00068 0.00061 0.00062 -0.00008 -0.00009 -0.00004 0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00002 0.00097 0.00090 0.00101 0.00107 0.00100 0.00111 0.00103 0.00097 0.00108 0.00046 0.00010 -0.00002 -0.00038 -0.00027 -0.00031 0.00021 0.00017 -0.00034 -0.00015 0.00002 0.00022 -0.00023 0.00003 -0.00020 0.00007 -0.00025 0.00030 -0.00043 0.00012 0.00058 0.00007 0.00032 -0.00019 0.00000 -0.00002 0.00005 0.00002 -0.00031 -0.00015 -0.00004 0.00012 0.00017 -0.00004 0.00004 -0.00009 0.00006 -0.00002 0.00006 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00006 -0.00002 -0.00017 0.00017 0.00019 0.00013 -0.00014 0.00010 -0.00001 0.00000 0.00015 -0.00010 0.00013 -0.00009 -0.00003 0.00003 -0.00003 -0.00002 0.00024 0.00023 -0.00008 -0.00011 -0.00030 -0.00001 -0.00009 -0.00006 0.00002 0.00003 0.00006 0.00005 0.00003 -0.00002 0.00000 0.00003 -0.00009 0.00016 0.00001 -0.00005 -0.00006 0.00007 -0.00006 -0.00003 0.00004 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00004 0.00002 -0.00006 0.00006 0.00009 0.00009 -0.00006 -0.00008 -0.00011 0.00010 0.00003 -0.00008 0.00001 -0.00002 -0.00006 -0.00001 -0.00003 0.00004 -0.00003 -0.00004 0.00007 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00002 -0.00019 0.00011 0.00015 -0.00047 -0.00051 0.00044 0.00042 0.00041 0.00074 0.00040 -0.00134 -0.00108 -0.00122 0.00180 0.00158 0.00151 0.00131 0.00109 0.00103 -0.00018 -0.00021 -0.00019 0.00033 0.00030 0.00032 0.00097 0.00086 0.00097 0.00046 0.00035 0.00046 0.00068 0.00074 0.00066 0.00065 0.00072 0.00063 0.00057 0.00064 0.00056 -0.00123 -0.00084 -0.00106 -0.00125 -0.00086 -0.00109 -0.00123 -0.00084 -0.00106 0.00007 0.00057 -0.00004 0.00046 0.00008 0.00058 0.00062 0.00055 0.00059 0.00061 0.00054 0.00058 0.00063 0.00056 0.00060 -0.00011 -0.00008 -0.00005 0.00001 0.00004 0.00007 -0.00002 0.00001 0.00004 0.00109 0.00102 0.00113 0.00120 0.00114 0.00125 0.00110 0.00104 0.00114 0.00044 0.00015 -0.00004 -0.00034 -0.00030 -0.00036 0.00019 0.00013 -0.00012 -0.00008 0.00017 0.00022 -0.00022 0.00008 -0.00016 0.00014 -0.00026 0.00010 -0.00030 0.00005 0.00042 0.00009 0.00013 -0.00020 2.66454 2.76536 2.66159 2.79014 2.79637 2.78798 2.78624 2.97285 2.93828 2.89199 2.09574 2.94697 2.92636 2.10278 2.11908 2.09642 2.92202 2.09633 2.09286 2.67991 2.67066 2.08474 2.09104 2.09054 2.08932 2.08793 2.08996 2.66770 2.06904 2.67008 2.07257 2.08895 2.11972 2.08774 2.08713 2.12031 2.08405 2.70285 2.66211 2.06860 2.09366 2.09235 2.07926 2.08309 2.08064 2.09390 2.04944 2.04910 1.94623 1.98067 1.95683 1.93358 1.94008 1.86357 1.95906 1.89114 1.87212 1.98930 1.93996 1.86309 1.93253 1.85965 1.87236 2.00014 1.93113 1.87517 1.89202 1.90145 1.85861 2.01579 1.87515 1.91723 1.89803 1.90279 1.84723 2.10865 2.11030 2.06401 1.94326 1.94416 1.92904 1.87444 1.88879 1.88168 1.92968 1.94887 1.94977 1.87622 1.87443 1.88149 2.11898 2.07770 2.08591 2.10807 2.08926 2.08574 1.91535 1.98232 1.91407 1.88129 1.88523 1.88285 1.90708 1.97645 1.92446 1.88540 1.87538 1.89203 2.16287 2.02852 2.09162 2.11266 2.11965 2.05086 2.16473 2.04476 2.07057 1.94648 1.94010 1.83497 1.91254 1.91291 1.91540 1.93849 1.83117 1.92715 1.93100 1.91895 1.91551 -0.07607 3.04549 1.12623 -1.01377 -3.08519 0.96482 -2.26301 -1.10539 3.09088 1.02815 -2.99497 1.14274 -0.87956 1.05821 -1.08727 -3.10956 0.99626 -1.11066 3.06453 -3.04416 1.13211 -0.97588 3.11938 1.01703 -1.10631 0.89488 -1.20747 2.95237 0.90009 3.09872 -1.14803 3.09099 -0.99357 1.04287 -1.15570 1.04293 3.07937 3.02568 -1.09108 0.92477 0.84548 3.01190 -1.25544 -1.21862 0.94780 2.96365 -1.22078 1.89720 0.95584 -2.20937 3.03115 -0.13405 1.03068 -3.13127 -1.12975 -1.17185 0.94938 2.95091 3.08079 -1.08117 0.92036 1.05000 -1.04187 -3.13334 -3.00342 1.18789 -0.90358 -0.98075 -3.07262 1.11909 3.11122 1.02309 -1.08551 1.00234 -1.08579 3.08880 -1.00398 -3.09212 1.08247 3.12485 -0.05399 0.00626 3.11060 -3.10371 0.02145 0.01487 3.14002 3.09209 -0.02878 -0.01208 -3.13296 -0.01341 3.13609 -3.13860 0.01090 -0.03844 -3.09261 3.08398 0.02982 -3.06932 -0.00915 0.06466 3.12484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.007231 0.001661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036521e-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 R46 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 18 18 18 19 19 19 15 18 17 19 6 13 14 5 6 8 20 7 9 21 22 23 10 24 25 11 12 26 27 28 29 30 31 15 32 16 33 34 35 36 37 38 39 17 17 40 41 42 43 44 45 46 1.41 1.4634 1.4084 1.4765 1.4799 1.4754 1.4744 1.5731 1.5548 1.5304 1.109 1.5595 1.5485 1.1128 1.1213 1.1094 1.5463 1.1093 1.1075 1.4181 1.4133 1.1032 1.1065 1.1063 1.1056 1.1049 1.106 1.4117 1.0949 1.413 1.0968 1.1054 1.1217 1.1048 1.1045 1.122 1.1028 1.4303 1.4087 1.0947 1.1079 1.1072 1.1003 1.1023 1.101 1.1081 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 15 17 6 6 13 5 5 5 6 6 8 4 4 4 7 7 9 3 3 3 4 4 22 5 5 5 10 10 24 4 4 11 5 5 5 26 26 27 7 7 7 29 29 30 8 8 15 8 8 16 3 3 3 34 34 35 3 3 3 37 37 38 1 1 11 12 12 17 2 2 15 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 13 14 14 6 8 20 8 20 20 7 9 21 9 21 21 4 22 23 22 23 23 10 24 25 24 25 25 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 11 17 17 17 40 40 15 16 16 41 42 43 42 43 43 44 45 46 45 46 46 117.4254 117.4147 111.5008 113.4732 112.1106 110.7937 111.1528 106.7752 112.2456 108.3456 107.2702 113.971 111.1568 106.7488 110.7243 106.5518 107.279 114.5856 110.6322 107.4443 108.4107 108.9621 106.4908 115.5013 107.4416 109.8475 108.7475 109.0186 105.8358 120.8146 120.9122 118.2593 111.3393 111.3971 110.5167 107.3967 108.2228 107.8156 110.5586 111.6658 111.7156 107.4972 107.396 107.8035 121.4111 119.0422 119.5131 120.7815 119.7046 119.5074 109.7377 113.5736 109.6631 107.7937 108.0199 107.8857 109.262 113.2404 110.268 108.0247 107.4522 108.4086 123.9239 116.2275 119.8388 121.0478 121.4493 117.5016 124.0286 117.1583 118.6355 111.5254 111.1593 105.1369 109.5794 109.6022 109.7442 111.0678 104.9213 110.4186 110.6488 109.9415 109.7421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 15 19 19 17 17 17 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 6 6 6 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 6 6 20 20 4 4 4 9 9 9 21 21 21 4 4 4 7 7 7 21 21 21 5 5 5 24 24 24 25 25 25 4 4 12 12 4 4 11 11 8 8 32 32 8 8 33 33 1 1 11 11 12 12 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 15 15 18 18 18 17 17 19 19 19 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 17 41 42 43 15 16 44 45 46 4 22 23 4 22 23 34 35 36 34 35 36 37 38 39 37 38 39 7 9 21 7 9 21 7 9 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 32 15 32 16 33 16 33 1 17 1 17 17 40 17 40 2 16 2 16 2 15 2 -4.3316 174.5229 64.5033 -58.1085 -176.7918 55.2376 -129.6835 -63.2571 177.1563 58.9784 -171.7021 65.3835 -50.4815 60.5557 -62.3587 -178.2237 57.0917 -63.6244 175.5953 -174.4361 64.8478 -55.9325 178.6719 58.2218 -63.4425 51.2467 -69.2034 169.1323 51.5328 177.5009 -65.815 177.0638 -56.9681 59.716 -66.2495 59.7187 176.4028 173.4294 -62.4665 53.046 48.5144 172.6185 -71.869 -69.7512 54.3529 169.8654 -69.9494 108.6693 54.7676 -126.6137 173.6672 -7.7141 59.0184 -179.4401 -64.7633 -67.1768 54.3646 169.0415 176.4799 -61.9787 52.6982 60.167 -59.69 -179.5241 -172.0842 68.0589 -51.7752 -56.192 -176.0489 64.117 178.1976 58.5601 -62.2597 57.361 -62.2764 176.9037 -57.5871 -177.2246 61.9556 179.0155 -3.1017 0.3609 178.2438 -177.8124 1.2494 0.8408 179.9026 177.1707 -1.6447 -0.7024 -179.5177 -0.7556 179.6801 -179.8192 0.6164 -2.1878 -177.1989 176.7164 1.7053 -175.8834 -0.5295 3.6976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 238.17669999999987 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5.116438 4.392864 5.152033 5.202633 6.680486 2.862839 5.083360 7.387057 2.459257 2.456468 6.220922 5.535911 1.430298 1.408747 0.000000 1.463378 4.302089 5.386289 5.244689 5.579150 5.263343 6.818758 4.291621 6.176602 8.061879 2.876234 5.112619 5.771409 6.579368 2.455683 4.893395 3.745487 0.000000 2.935095 1.476470 7.449882 6.675342 7.137020 7.483903 8.691634 5.179433 6.844595 9.543392 4.458073 4.807338 8.407956 7.967225 3.113761 3.584232 2.465473 4.304585 0.000000 5.896692 6.203071 2.878680 1.109000 2.170613 2.175462 2.885109 2.140026 2.771149 2.869506 3.443347 2.594696 4.250769 2.812593 4.606723 4.005508 4.841322 6.235584 7.196070 0.000000 4.959990 6.373454 4.152076 2.172963 1.112754 2.821461 2.158486 2.760739 2.158657 3.538383 2.894598 3.967539 5.059140 5.055286 4.145411 4.946287 5.037954 4.791955 6.812923 3.069577 0.000000 6.487094 7.635463 2.148753 2.185404 2.817120 1.121338 2.656887 3.509872 4.227366 2.980968 4.168123 4.551685 2.760757 2.770678 5.531686 5.829698 6.259857 6.282760 8.554971 2.456242 3.232118 0.000000 4.981502 6.610866 2.098872 2.183798 2.743659 1.109366 3.219793 2.899214 4.207524 4.183127 2.933583 4.233505 2.587163 3.401391 4.264206 5.249284 5.284970 4.580209 7.368921 3.083866 2.538510 1.787268 0.000000 7.419584 8.609144 5.504688 3.554616 2.167906 4.041392 1.109337 4.725816 2.717579 2.173522 5.262849 5.679031 6.289348 6.081173 6.538530 6.867996 7.257008 7.213074 9.074885 3.859078 2.465140 3.707915 4.050716 0.000000 7.036870 8.427042 4.140758 2.916038 2.198052 2.721759 1.107492 4.292052 3.509002 2.175686 4.787635 5.432266 4.694410 4.843821 6.183771 6.692312 7.030816 6.689970 9.066299 3.338913 2.439277 2.171533 2.709966 1.768524 0.000000 5.084061 5.391039 5.285702 2.836776 2.204151 4.287444 3.523023 2.669766 1.103196 4.224290 3.253984 2.979350 6.573175 5.694698 3.985142 3.740387 4.192542 5.574405 5.800414 3.149501 2.484048 4.807993 4.473624 3.704443 4.357010 0.000000 6.592945 6.704296 5.312538 2.835226 2.207409 4.260848 2.887295 3.371104 1.106538 2.943002 4.418893 3.530466 6.629683 5.382046 5.364241 4.639043 5.457251 7.032420 7.328003 2.575734 3.096054 4.411769 4.763951 3.169924 3.921282 1.780851 0.000000 6.505496 7.147540 6.050700 3.540614 2.196047 4.762897 2.742562 4.030792 1.106280 3.462755 4.597204 4.572609 7.192746 6.495857 5.536390 5.496370 5.934309 6.702885 7.461698 3.780181 2.525790 4.918597 4.875473 2.435759 3.719032 1.790026 1.788111 0.000000 9.018068 9.854268 5.567277 4.199846 3.571662 4.386986 2.194096 5.668927 4.153547 1.105623 6.597791 6.377149 6.268434 5.637341 7.944023 7.754836 8.463466 8.918816 10.606469 3.917010 4.344817 3.557840 4.862364 2.500223 2.504990 5.225838 3.932614 4.230982 0.000000 8.282590 8.710555 5.484785 3.543324 2.902022 4.340341 2.207549 4.779850 2.888113 1.104900 5.876511 5.202642 6.538269 5.410687 7.087460 6.527167 7.374052 8.448933 9.452095 3.055345 3.903457 3.878418 4.954715 2.548288 3.107752 3.920776 2.343992 3.093185 1.782632 0.000000 7.946144 8.537133 4.103692 2.902705 2.931085 3.140173 2.208986 4.355015 3.655338 1.105968 5.458575 4.937227 5.009502 3.957116 6.766406 6.348218 7.157597 8.009945 9.452149 2.363914 3.893034 2.436295 3.929010 3.108086 2.550695 4.554973 3.303047 4.193195 1.782338 1.786398 0.000000 2.746614 4.670258 3.400151 2.757527 3.159709 2.883986 4.395260 2.171975 4.021170 5.553965 1.094890 3.421402 4.149518 4.582503 2.171296 3.902815 3.449853 2.533659 5.188307 3.808162 2.541017 3.889817 2.336040 4.950235 4.326490 3.695498 4.810544 4.694278 6.434910 5.980177 5.477122 0.000000 5.327296 4.576812 4.076869 2.766621 3.764839 3.970919 4.935218 2.176316 3.562599 4.949359 3.428568 1.096757 5.542644 3.740933 3.920022 2.173907 3.442765 6.186824 5.705720 2.336520 4.423548 4.613254 4.713019 5.709733 5.527208 3.239757 3.237937 4.637050 6.032584 4.740344 4.523810 4.332817 0.000000 5.637581 7.311217 2.121413 4.087022 5.026684 2.671974 5.372492 4.437599 6.443090 6.058960 4.255139 5.523129 1.105419 3.399342 5.211619 6.304129 6.193094 5.087981 8.202582 4.726425 4.840182 3.109343 2.330914 6.251778 4.674712 6.601282 6.884110 7.185660 6.596455 6.916309 5.520770 3.716004 6.016101 0.000000 7.110564 8.400430 2.181468 4.280904 5.275394 2.788990 5.241949 5.044471 6.696018 5.492068 5.333644 5.969571 1.121701 2.806157 6.431653 6.981455 7.205199 6.730328 9.440631 4.548162 5.422796 2.637798 3.007866 6.225709 4.522927 7.072461 6.894404 7.455450 5.868002 6.409534 4.755758 4.965535 6.149282 1.799444 0.000000 6.341575 7.426943 2.119980 4.659813 5.942817 3.397788 6.333961 4.885247 7.218850 6.666072 4.988745 5.600390 1.104770 2.669528 5.767103 6.321074 6.415699 6.113231 8.544636 4.963518 6.015775 3.775165 3.594300 7.345672 5.778486 7.336527 7.431519 8.110167 7.240786 7.436016 5.879465 4.805560 5.915608 1.788306 1.799974 0.000000 6.652309 6.863102 2.113815 4.057706 5.573579 3.414125 6.072938 4.242190 6.510293 5.978770 4.930468 4.428129 2.627378 1.104462 5.670427 5.252941 5.834920 6.907364 8.189153 3.850240 6.029550 3.759597 4.205082 7.170269 5.884148 6.615770 6.393287 7.535046 6.692355 6.486408 5.015888 5.209123 4.366969 3.628361 3.061603 2.369019 0.000000 7.348536 7.745227 2.176807 3.435662 4.714820 2.777579 4.821925 4.241867 5.714436 4.458669 5.189364 4.620678 2.836191 1.122027 6.247871 5.792056 6.527410 7.488363 8.979234 3.004522 5.363048 2.607555 3.771892 5.928372 4.641038 6.106557 5.489768 6.639800 5.048626 5.042844 3.421241 5.338810 4.341448 3.848591 2.739081 3.174309 1.801580 0.000000 6.105380 6.080670 2.125265 2.734593 4.247345 2.764044 4.903491 2.960703 4.937300 4.745598 4.034263 2.976220 3.396038 1.102828 4.882701 4.057803 4.908907 6.544552 7.365366 2.269794 4.886929 3.193591 3.757365 5.967306 5.009284 5.042491 4.708075 5.996590 5.622485 5.050519 3.863948 4.514693 2.714495 4.220424 3.844555 3.629703 1.779513 1.804632 0.000000 4.556082 2.573615 5.644954 4.752325 5.634055 5.813181 7.054396 3.455973 5.239430 7.337048 3.902517 2.192875 6.955945 5.504670 3.422641 1.094658 2.146402 5.847287 3.768159 4.703806 5.925652 6.702476 6.269998 7.697731 7.602243 4.437279 5.173334 6.179260 8.438983 7.093650 6.996633 4.997194 2.524388 7.246765 7.815381 7.084298 5.769334 6.373053 4.578966 0.000000 2.135120 4.869477 5.541098 5.012079 5.038672 5.118333 6.212003 4.247485 5.610562 7.560408 2.880471 5.216733 5.978108 6.789852 2.804487 5.176185 4.156179 1.107925 4.759573 6.061642 4.123900 6.050962 4.342022 6.468954 6.105107 5.072010 6.564418 5.990977 8.370280 7.939161 7.649820 2.320349 6.251049 5.256740 6.828567 6.497736 7.273362 7.596428 6.741265 6.177763 0.000000 2.130068 4.755790 4.632703 4.958977 5.486632 4.680621 6.610132 4.164160 6.319082 7.794807 2.844037 5.095680 4.828177 5.891472 2.753128 5.055110 4.065938 1.107238 5.043021 5.944416 4.763885 5.683700 3.972020 7.125398 6.341581 5.855625 7.117214 6.929010 8.611674 8.295762 7.633349 2.344518 6.119269 4.096621 5.797866 5.120403 6.148314 6.789783 6.013285 6.043490 1.809880 0.000000 2.047688 4.716949 6.369859 6.344647 6.648864 6.319692 7.867264 5.361910 7.202663 9.141264 3.949603 6.097469 6.632603 7.564120 3.333096 5.723404 4.455816 1.100293 4.476553 7.330685 5.820633 7.327513 5.597937 8.212821 7.709021 6.558323 8.077045 7.674935 9.980797 9.529680 9.102168 3.627741 7.185061 5.886707 7.600290 6.884843 7.810479 8.495195 7.554498 6.597352 1.804464 1.805478 0.000000 2.264497 2.136618 7.349806 6.697613 7.092936 7.349852 8.615013 5.255561 6.968183 9.607222 4.273943 5.174291 8.169336 8.053823 2.918710 4.119588 2.796468 3.467322 1.102304 7.363733 6.611566 8.435929 7.076864 8.965843 8.883140 5.969661 7.588495 7.531256 10.632750 9.619906 9.550443 4.803168 6.173666 7.826269 9.212108 8.331852 8.285235 9.073118 7.579713 4.531611 3.957350 4.302776 3.480958 0.000000 3.845098 2.056554 8.315678 7.672366 8.198059 8.458751 9.755134 6.156711 7.872976 10.559603 5.481964 5.660536 9.242755 8.753958 4.112491 4.338171 3.339572 5.175235 1.101032 8.136002 7.903414 9.538556 8.374123 10.155083 10.133704 6.819257 8.297289 8.498326 11.633497 10.441977 10.429385 6.222806 6.490497 9.063553 10.300157 9.284079 8.879038 9.791501 8.136515 4.300188 5.720758 5.882454 5.195850 1.811994 0.000000 3.448772 2.132920 7.753758 6.612900 6.875033 7.600141 8.422661 5.184148 6.367963 9.261635 4.592456 4.771743 8.817192 8.245733 3.418882 3.636493 2.758821 4.749410 1.108076 7.096176 6.580290 8.616882 7.510006 8.703685 8.906821 5.280273 6.842791 6.884034 10.319476 9.068623 9.273935 5.339365 5.595712 8.629597 9.793179 9.065832 8.590619 9.189112 7.564788 3.778007 4.967308 5.569248 5.014187 1.809992 1.806743 0.000000 0.4954931 0.2153090 0.1930790 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= 239 239 239 239 240 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12818 LenP2D= 40346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.44D-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= 239 240 240 240 240 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -829.511191904694 -829.617197665438 -0.106005760745 -829.851170428608 -0.233972763169 -829.854768934288 -0.003598505681 -829.904738729873 -0.049969795585 -829.905926980532 -0.001188250658 -829.906034166667 -0.000107186135 -829.906074101076 -0.000039934409 -829.906076524166 -0.000002423090 -829.906329486788 -0.000252962622 -829.906331655837 -0.000002169049 -829.906331498987 0.000000156850 -829.906331728084 -0.000000229097 -829.906331734613 -0.000000006529 -829.906331735347 -0.000000000734 -829.906331735449 -0.000000000101 -829.906331735466 -0.000000000018 -829.906331735 17 8.264311877485e+02 -5.001887623717e+03 1.810947919068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200178 IEndB= 200178 NGot= 402653184 MDV= 402529427 LenX= 402529427 LenY= 402469450 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.58422756e-01 -2.95648021e-01 -1.33914124e+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 44 45 46 8 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 1 1 -0.001254943 -0.003789443 -0.009351920 -0.003407807 0.001482826 0.003062464 0.007037850 0.011508005 -0.018736257 0.004354145 -0.006740758 -0.001698815 -0.001749775 -0.001632856 -0.004580516 -0.000219774 0.001663875 0.007443024 0.000591153 -0.000355560 -0.010314674 0.010716235 -0.001303071 0.006285766 -0.004575509 -0.002586579 -0.000365770 0.001660393 0.002467022 0.005551673 0.003858901 0.000967818 0.000569542 0.002944067 0.002735825 0.006615662 -0.006909632 -0.004484976 0.014529194 -0.010669134 -0.006235793 0.015084909 -0.005992604 0.004205362 0.007534878 0.003770278 0.000933941 0.001036255 0.008361119 0.005213568 0.012721631 -0.012910335 0.001386863 0.001369303 -0.015440111 0.003761529 0.006697638 -0.004367296 0.002216368 -0.009868218 0.002802569 -0.000448466 0.003434439 0.002099974 0.004608475 0.000917200 0.001314519 0.001230185 0.004549449 -0.000622664 -0.000672553 -0.000197311 0.002252738 -0.003044003 0.000484295 -0.004166927 0.000258107 0.000304892 0.002062032 0.001027034 0.006008766 0.002884594 -0.006869503 -0.003571782 0.006735138 -0.000804314 -0.001159132 -0.000903227 -0.003979590 0.004036680 0.001529584 -0.006850838 0.001022066 0.000639979 -0.002324754 -0.004842133 0.003272124 -0.000001816 0.001453569 -0.000669148 -0.000374909 -0.001300613 0.005707285 0.001649592 -0.009726295 0.001610704 0.002009688 0.001343062 0.001019060 0.002443416 0.001562657 0.004312113 0.002521466 -0.010558346 -0.000940644 0.009785406 -0.002227725 -0.003201822 0.000753585 0.001542526 0.005650107 -0.007146511 -0.002240649 0.006047995 0.002637651 -0.006906541 0.002243100 -0.003416514 -0.007646999 -0.004903471 -0.000190574 -0.004094693 -0.007798100 -0.001090053 -0.002724918 -0.004774830 -0.003124175 -0.003048234 0.018736257 0.005414441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -829.929358213857 -829.929462434913 -0.000104221056 -829.929462308932 0.000000125981 -829.929473618356 -0.000011309424 -829.929474688146 -0.000001069790 -829.929474311561 0.000000376585 -829.929475774612 -0.000001463051 -829.929475794442 -0.000000019830 -829.929475794768 -0.000000000326 -829.929475794912 -0.000000000144 -829.929475794944 -0.000000000032 -829.929475795 11 8.256249667860e+02 -4.982899058821e+03 1.801913937147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200178 IEndB= 200178 NGot= 402653184 MDV= 402529427 LenX= 402529427 LenY= 402469450 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. Fock matrices will be formed incrementally for 20 cycles. 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 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 -18.789049 -18.765085 -13.981791 -9.955455 -9.949444 -9.945672 -9.924606 -9.913841 -9.905819 -9.901868 -9.900425 -9.899686 -9.899611 -9.893901 -9.891341 -9.889112 -9.888190 -9.880267 -9.872524 -0.965415 -0.935199 -0.830283 -0.768524 -0.734170 -0.688780 -0.673615 -0.654523 -0.642637 -0.633818 -0.629715 -0.606904 -0.578716 -0.563367 -0.538707 -0.522515 -0.508392 -0.482992 -0.468588 -0.444148 -0.427635 -0.421869 -0.414256 -0.410972 -0.404498 -0.400362 -0.388367 -0.386937 -0.385406 -0.374936 -0.366323 -0.364386 -0.361042 -0.349632 -0.337925 -0.336423 -0.331451 -0.324921 -0.321641 -0.316780 -0.315759 -0.307135 -0.302978 -0.293191 -0.285675 -0.278492 -0.273306 -0.267192 -0.262172 -0.255924 -0.224657 -0.198087 -0.172573 -0.151778 -0.022990 -0.014403 0.035686 0.067005 0.068666 0.080735 0.086181 0.090237 0.096367 0.101262 0.110225 0.113928 0.115568 0.123571 0.126444 0.136992 0.143014 0.144849 0.147075 0.154863 0.159135 0.161951 0.162582 0.165046 0.171749 0.172590 0.177299 0.180390 0.182419 0.185454 0.191332 0.196030 0.197120 0.203001 0.203640 0.209167 0.212152 0.215369 0.224035 0.229116 0.234970 0.238530 0.240855 0.244386 0.251836 0.261252 0.270832 0.271103 0.277424 0.287486 0.288669 0.299422 0.300492 0.304620 0.312463 0.319973 0.330180 0.335138 0.336901 0.339248 0.347891 0.355068 0.367716 0.369387 0.377586 0.379356 0.383718 0.403663 0.404743 0.412776 0.414119 0.421393 0.434531 0.441496 0.449331 0.455096 0.459214 0.464034 0.477968 0.483441 0.492048 0.505761 0.517061 0.526966 0.536035 0.545932 0.565901 0.587518 0.600719 0.616387 0.627317 0.635541 0.649250 0.676802 0.694568 0.702739 0.719071 0.753760 0.777201 0.783890 0.798475 0.826884 0.835251 0.853916 0.866835 0.873077 0.900576 0.905682 0.922989 0.926824 0.936339 0.951467 0.969815 0.990363 0.994421 1.008529 1.025479 1.039662 1.051461 1.053525 1.064516 1.066255 1.073198 1.089120 1.091502 1.098377 1.111168 1.113650 1.130080 1.137077 1.144230 1.156713 1.159618 1.164457 1.186136 1.196598 1.199221 1.208363 1.220320 1.245233 1.259138 1.277108 1.297680 1.329382 1.358703 1.386957 1.420071 1.471140 1.524227 1.586447 1.758934 1.811871 22.328702 22.514904 22.518953 22.537167 22.547857 22.578773 22.600791 22.608113 22.620427 22.652851 22.669013 22.673400 22.698804 22.730259 22.745359 22.813949 31.555222 41.566386 41.576915 29.116505 29.117394 22.049610 15.955598 15.958332 15.956098 15.958612 15.957912 15.957615 15.957492 15.954688 15.958994 15.957173 15.952691 15.954279 15.958429 15.954445 15.957641 15.956527 2.502035 2.575681 1.733646 1.525485 1.397786 1.540232 1.654125 1.569187 1.377357 1.589091 1.451151 1.604670 1.469868 1.425200 1.471058 1.567868 1.476883 1.303946 1.401092 1.627553 1.348527 1.139194 1.179784 1.162062 1.124497 0.990626 1.050704 1.236962 1.177842 1.248095 1.249241 1.265040 1.228578 1.140831 1.036237 1.125369 1.063829 1.137790 1.209831 1.370803 1.173141 1.327943 1.304071 1.534964 1.671192 1.316302 1.659896 1.408254 1.495525 1.562420 1.961350 1.566650 1.825604 1.665382 1.502101 1.661139 1.924435 1.176811 1.804404 1.046584 1.171740 1.144039 1.410854 1.312823 1.180765 1.581169 1.172808 1.153907 1.193783 1.245375 1.155532 1.220453 1.170431 1.030673 1.193563 1.220568 1.278528 1.681791 1.150015 1.430445 1.264294 1.271715 1.147536 1.204821 1.163702 1.169884 1.223787 1.263846 1.235776 1.711883 1.220843 1.245294 1.282798 1.409682 1.753615 1.234417 1.461860 1.674332 1.250366 1.516148 1.820716 1.484982 1.301794 1.405838 1.331083 1.519921 1.811356 1.635550 1.654727 1.963901 1.720960 1.504544 1.605612 1.303087 1.520442 1.719313 1.926660 1.769565 2.109051 1.909709 2.150370 2.036408 2.187132 1.922953 2.244834 2.197385 1.941413 1.882512 2.042798 2.019520 2.093242 2.231959 1.798267 1.950681 1.896326 2.104379 1.927823 2.208720 1.745613 2.021276 1.935247 2.010137 2.308650 2.408389 2.553419 2.286298 2.024383 2.292962 2.305182 2.245475 2.315454 2.321078 2.579786 2.561045 2.580111 2.467958 2.593749 2.785202 2.810397 2.836752 2.869696 2.972822 2.968389 2.997600 2.862535 2.836684 2.954587 2.746649 2.757974 2.781122 2.612277 2.728118 2.577284 2.871735 2.695387 2.689780 2.740066 2.678646 2.742252 2.798058 2.659039 2.676733 2.658255 2.772043 2.737601 2.803124 2.760939 2.675100 2.670704 2.781401 2.674035 2.796275 2.761340 2.890984 2.723014 2.863045 2.732661 2.867342 2.964040 2.916884 2.917025 3.201812 3.209950 3.551496 5.412931 5.396336 57.407037 57.404077 57.395412 57.392340 57.393868 57.408982 57.406375 57.397783 57.399716 57.403076 57.392420 57.389572 57.389307 57.387891 57.402466 57.386888 80.071660 105.841829 105.841050 8.256249667860D+02 PT16870S 2017-11-24T03:52:37.000+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 43 44 45 46 O 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 H H -0.298839 -0.255180 -0.086386 -0.202368 -0.081242 -0.459322 -0.387542 0.588938 -0.760946 -0.722735 -0.541813 -0.481655 -0.642141 -0.640389 0.208665 -0.346897 0.157471 -0.537550 -0.504702 0.236566 0.190235 0.201716 0.233512 0.200906 0.190803 0.248942 0.213377 0.207942 0.218273 0.226198 0.216262 0.241120 0.248435 0.241577 0.194640 0.219720 0.229293 0.197380 0.222675 0.252143 0.225718 0.223407 0.239308 0.229470 0.217589 0.227424 0.00000 -9.94567 -9.92461 -9.91384 -9.90582 -9.90187 -9.90043 -9.89969 -9.89961 -9.89390 -9.89134 -9.88911 -9.88819 -9.88027 -9.87252 -0.96542 -0.93520 -0.83028 -0.76852 -0.73417 -0.68878 -0.67361 -0.65452 -0.64264 -0.63382 -0.62972 -0.60690 -0.57872 -0.56337 -0.53871 -0.52252 -0.50839 -0.48299 -0.46859 -0.44415 -0.42764 -0.42187 -0.41426 -0.41097 -0.40450 -0.40036 -0.38837 -0.38694 -0.38541 -0.37494 -0.36632 -0.36439 -0.36104 -0.34963 -0.33793 -0.33642 -0.33145 -0.32492 -0.32164 -0.31678 -0.31576 -0.30713 -0.30298 -0.29319 -0.28567 -0.27849 -0.27331 -0.26719 -0.26217 -0.25592 -0.22466 -0.19809 -0.17257 -0.15178 -0.02299 -0.01440 0.03569 0.06701 0.06867 0.08074 0.08618 0.09024 0.09637 0.10126 0.11023 0.11393 0.11557 0.12357 0.12644 0.13699 0.14301 0.14485 0.14708 0.15486 0.15914 0.16195 0.16258 0.16505 0.17175 0.17259 0.17730 0.18039 0.18242 0.18545 0.19133 0.19603 0.19712 0.20300 0.20364 0.20917 0.21215 0.21537 0.22404 0.22912 0.23497 0.23853 0.24086 0.24439 0.25184 0.26125 0.27083 0.27110 0.27742 0.28749 0.28867 0.29942 0.30049 0.30462 0.31246 0.31997 0.33018 0.33514 0.33690 0.33925 0.34789 0.35507 0.36772 0.36939 0.37759 0.37936 0.38372 0.40366 0.40474 0.41278 0.41412 0.42139 0.43453 0.44150 0.44933 0.45510 0.45921 0.46403 0.47797 0.48344 0.49205 0.50576 0.51706 0.52697 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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 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 44 H 1S 2S 45 H 1S 2S 46 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13232 0.85938 0.94223 0.90731 1.15914 1.31497 0.95748 0.37777 0.48356 0.15185 1.13232 0.85942 0.94171 0.90777 0.96278 1.18077 1.28484 0.17442 0.40434 0.43883 1.15938 0.83091 0.83088 0.73922 1.22881 0.89066 0.89256 0.40650 0.06284 0.02336 1.17431 0.81391 0.71705 0.66863 0.86389 0.86061 0.90198 0.03971 0.05702 0.18740 1.17438 0.81407 0.72208 0.59432 0.86552 0.84240 0.88356 0.01754 0.04100 0.08365 1.17436 0.81411 0.72826 0.66229 0.91249 0.80220 0.90506 0.23830 0.03417 0.16153 1.17431 0.81422 0.72220 0.64724 0.85357 0.91553 0.87901 0.06599 0.17459 0.15258 1.17439 0.81386 0.75251 0.41880 0.89702 0.76867 0.91478 -0.19344 0.18089 -0.38562 1.17425 0.81427 0.72296 0.71263 0.92490 0.88694 0.89444 0.24682 0.19105 0.18235 1.17425 0.81439 0.72379 0.68716 0.89672 0.91707 0.89028 0.19423 0.24122 0.17531 1.17427 0.81392 0.74061 0.57142 0.90049 0.81279 0.93722 0.09775 0.28560 0.19014 1.17435 0.81403 0.74739 0.55904 0.91633 0.78663 0.92204 0.16202 0.26372 0.14865 1.17431 0.81430 0.73480 0.68192 0.92019 0.88481 0.86618 0.20789 0.17474 0.15557 1.17429 0.81432 0.73212 0.70020 0.91587 0.93440 0.82699 0.20645 0.22000 0.11818 1.17442 0.81387 0.76745 0.34086 0.88204 0.83627 0.82215 0.03387 0.21601 -0.09545 1.17437 0.81404 0.75022 0.54755 0.91949 0.77389 0.92807 0.03226 0.25625 0.15001 1.17440 0.81397 0.76366 0.35827 0.77581 0.83984 0.92985 -0.04302 0.21045 0.00687 1.17435 0.81430 0.74795 0.68624 0.95021 0.96411 0.71933 0.21100 0.18795 0.08212 1.17437 0.81432 0.74793 0.68747 0.83083 0.84840 0.94785 0.14129 0.14520 0.18507 0.51833 0.25375 0.51784 0.28022 0.51339 0.28459 0.51704 0.28537 0.51405 0.29089 0.51731 0.27299 0.51058 0.24550 0.51135 0.28295 0.51157 0.28209 0.51099 0.27489 0.51193 0.26451 0.51273 0.26912 0.51669 0.25731 0.51689 0.25264 0.51413 0.26790 0.50858 0.30723 0.51323 0.26323 0.51314 0.26766 0.50824 0.31070 0.51574 0.23197 0.51226 0.24051 0.51239 0.27129 0.51114 0.26050 0.51331 0.24485 0.50924 0.23442 0.51464 0.25891 0.51292 0.28012 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 44 45 46 O 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 H H -0.286009 -0.287218 -0.065134 -0.284500 -0.038529 -0.432762 -0.399255 0.658153 -0.750613 -0.714414 -0.524203 -0.494203 -0.614697 -0.642812 0.208489 -0.346150 0.169902 -0.537557 -0.522733 0.227924 0.201945 0.202022 0.197589 0.195063 0.209706 0.243912 0.205703 0.206339 0.214117 0.223555 0.218155 0.225999 0.230466 0.217969 0.184187 0.223538 0.219199 0.181062 0.252289 0.247227 0.216321 0.228365 0.241841 0.256339 0.226449 0.206966 0.00000 7.62627337e-01 -4.62944456e-01 -1.00534958e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9384 -1.1767 -2.5553 3.4164 -114.8370 -118.0605 -108.0614 7.2240 6.1024 -1.2814 -1.1840 -4.4076 5.5916 7.2240 6.1024 -1.2814 -83.8554 34.1169 -41.1640 -9.0798 -17.6011 -23.5226 -30.9994 10.8010 -11.9762 7.1288 -5167.7413 -1825.2143 -1160.5733 174.6559 47.3700 75.5253 135.3254 98.7200 118.7213 -1213.6781 -1096.2407 -532.4018 14.8642 9.3528 20.1647 0 -829.9294758 6.206E-9 2.237E-5 -0.8802798,-3.2769191,4.1571989,5.370896,4.5369485,-0.9526703 C01 [X(C16H27N1O2)] 0.7626273 -0.4629445 -1.0053496 @ 0.000017446 -0.000028735 -0.000005619 -0.000030366 0.000036573 0.000038254 0.000018800 -0.000061179 -0.000036460 -0.000025020 0.000008583 -0.000019530 0.000084555 0.000004161 -0.000041354 -0.000014051 0.000129363 0.000026416 -0.000012154 -0.000017394 0.000003434 -0.000013097 -0.000029913 0.000040382 -0.000005802 -0.000003427 0.000002389 -0.000004709 -0.000002692 0.000013569 -0.000012255 -0.000016418 -0.000009351 -0.000006270 0.000033634 -0.000032067 -0.000022008 -0.000056264 0.000022055 0.000005950 0.000027059 -0.000007214 0.000015845 0.000021067 -0.000001460 -0.000022204 -0.000010188 -0.000010863 0.000036264 -0.000022186 -0.000033872 0.000024243 0.000007118 0.000004934 0.000008587 -0.000077360 0.000020077 -0.000001061 -0.000015744 0.000016038 0.000013401 -0.000005860 0.000013604 0.000018934 -0.000012739 0.000005743 -0.000018052 -0.000008047 -0.000000618 -0.000012103 -0.000000487 0.000014024 -0.000000812 -0.000000450 0.000000372 -0.000007555 -0.000002002 0.000008436 0.000007482 0.000005916 0.000001228 -0.000013594 0.000005260 0.000032672 0.000001622 0.000008379 0.000008578 -0.000003642 0.000008584 -0.000001913 -0.000008935 -0.000006655 0.000004957 -0.000001045 0.000004119 -0.000006190 -0.000008232 0.000003032 0.000005878 0.000000949 0.000002349 -0.000015869 -0.000001732 0.000002433 -0.000012910 0.000002466 0.000005516 -0.000021591 0.000000474 0.000000034 -0.000001524 -0.000005742 0.000007219 0.000000059 0.000000580 0.000015371 -0.000006989 0.000008242 0.000011958 0.000001212 -0.000006543 -0.000005842 0.000003967 -0.000004779 -0.000017292 0.000001257 -0.000001883 -0.000009321 0.000001186 -0.000017101 0.000013647 -0.000008586 0.000006200 0.000020734 -0.000020667 0.000008706 0.000028087 0.000003926 238.17669999999987 AuxInfo=1/0/N:10,9,13,14,19,18,7,12,16,11,6,5,8,4,17,15,3,2,1/E:(3,4)/CRV:8.3,9.3,10.3,13.3,15.3,16.3/rA:46OONCCCCC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s7;s8;s8;s3;s3;s1s11;s12;s2s15s16;s1;s2;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000215294 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:10,9,13,14,19,18,7,12,16,11,6,5,8,4,17,15,3,2,1/E:(3,4)/CRV:8.3,9.3,10.3,13.3,15.3,16.3/rA:46OONCCCCC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s7;s8;s8;s3;s3;s1s11;s12;s2s15s16;s1;s2;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9864.inp" -scrdir="/scratch/" chk=000215294-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215294 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 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| 0.000340 0.000081 0.084257 0.025522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.614276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1525.4306961099 244 564 244 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 0 0 238.17669999999987 AuxInfo=1/0/N:10,9,13,14,19,18,7,12,16,11,6,5,8,4,17,15,3,2,1/E:(3,4)/CRV:8.3,9.3,10.3,13.3,15.3,16.3/rA:46OONCCCCC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s7;s8;s8;s3;s3;s1s11;s12;s2s15s16;s1;s2;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843656 0.000000 5.413881 6.353846 0.000000 5.054930 5.797810 2.553865 0.000000 5.545088 6.531806 3.918348 1.573103 0.000000 5.395997 6.564379 1.479940 1.554781 2.574599 0.000000 6.967577 8.071111 4.463940 2.626814 1.559517 3.029282 0.000000 3.780563 4.267712 2.975545 1.530393 2.560128 2.561454 3.967618 0.000000 5.865607 6.356641 5.125744 2.575075 1.548531 3.949187 2.557189 3.013430 0.000000 8.054126 8.771692 4.820582 3.186395 2.626682 3.619249 1.546273 4.616256 3.188743 0.000000 2.490544 3.774583 3.433967 2.564527 3.223116 3.103015 4.648136 1.418149 3.773489 5.611658 0.000000 4.231028 3.713801 3.807866 2.561572 3.568887 3.703599 4.940817 1.413268 3.511951 5.281086 2.430292 0.000000 6.087063 7.367137 1.475414 3.852307 5.002121 2.442879 5.298889 4.310599 6.362491 5.714792 4.457091 5.221853 0.000000 6.360051 6.712835 1.474436 3.051958 4.528623 2.470326 4.981792 3.493827 5.495208 4.891044 4.338667 3.840167 2.447128 0.000000 1.410014 2.506801 4.502234 3.869972 4.507649 4.440079 5.993578 2.467959 4.758509 6.927752 1.411699 2.823313 5.445899 5.279968 0.000000 3.701042 2.404068 4.804160 3.863213 4.750959 4.883048 6.215756 2.457165 4.534621 6.654707 2.808090 1.412959 6.102130 4.888178 2.441633 0.000000 2.411729 1.408429 5.116438 4.392864 5.152032 5.202632 6.680485 2.862839 5.083359 7.387057 2.459257 2.456467 6.220922 5.535911 1.430298 1.408746 0.000000 1.463378 4.302089 5.386289 5.244688 5.579150 5.263342 6.818757 4.291621 6.176601 8.061878 2.876233 5.112618 5.771408 6.579368 2.455682 4.893394 3.745487 0.000000 2.935096 1.476470 7.449882 6.675343 7.137020 7.483903 8.691634 5.179434 6.844595 9.543393 4.458074 4.807337 8.407956 7.967225 3.113761 3.584233 2.465473 4.304585 0.000000 5.896692 6.203071 2.878680 1.109000 2.170613 2.175462 2.885108 2.140026 2.771149 2.869506 3.443347 2.594697 4.250768 2.812593 4.606724 4.005508 4.841322 6.235583 7.196070 0.000000 4.959990 6.373454 4.152076 2.172963 1.112754 2.821461 2.158486 2.760739 2.158656 3.538384 2.894598 3.967538 5.059140 5.055287 4.145411 4.946287 5.037953 4.791954 6.812923 3.069577 0.000000 6.487094 7.635463 2.148753 2.185403 2.817119 1.121337 2.656887 3.509871 4.227366 2.980968 4.168123 4.551685 2.760757 2.770679 5.531686 5.829697 6.259856 6.282759 8.554971 2.456241 3.232118 0.000000 4.981502 6.610866 2.098872 2.183798 2.743659 1.109366 3.219792 2.899214 4.207524 4.183127 2.933583 4.233505 2.587163 3.401392 4.264205 5.249284 5.284969 4.580209 7.368921 3.083866 2.538510 1.787267 0.000000 7.419584 8.609144 5.504688 3.554616 2.167906 4.041392 1.109337 4.725815 2.717579 2.173522 5.262849 5.679031 6.289348 6.081173 6.538530 6.867995 7.257007 7.213074 9.074885 3.859078 2.465140 3.707915 4.050716 0.000000 7.036869 8.427043 4.140758 2.916038 2.198052 2.721758 1.107492 4.292052 3.509002 2.175686 4.787635 5.432266 4.694410 4.843821 6.183771 6.692312 7.030815 6.689969 9.066299 3.338913 2.439278 2.171533 2.709966 1.768524 0.000000 5.084060 5.391039 5.285701 2.836776 2.204151 4.287443 3.523024 2.669766 1.103197 4.224290 3.253983 2.979349 6.573175 5.694698 3.985142 3.740385 4.192541 5.574405 5.800414 3.149501 2.484047 4.807993 4.473624 3.704443 4.357010 0.000000 6.592945 6.704296 5.312539 2.835226 2.207409 4.260848 2.887296 3.371104 1.106539 2.943002 4.418893 3.530467 6.629683 5.382047 5.364241 4.639042 5.457250 7.032420 7.328003 2.575734 3.096054 4.411769 4.763951 3.169924 3.921282 1.780851 0.000000 6.505496 7.147541 6.050700 3.540614 2.196047 4.762897 2.742561 4.030792 1.106280 3.462755 4.597204 4.572609 7.192746 6.495857 5.536390 5.496370 5.934309 6.702885 7.461699 3.780181 2.525789 4.918597 4.875473 2.435759 3.719032 1.790026 1.788111 0.000000 9.018068 9.854269 5.567277 4.199846 3.571661 4.386986 2.194096 5.668926 4.153547 1.105623 6.597791 6.377149 6.268434 5.637341 7.944023 7.754835 8.463466 8.918816 10.606469 3.917009 4.344817 3.557840 4.862364 2.500223 2.504990 5.225838 3.932614 4.230981 0.000000 8.282590 8.710556 5.484785 3.543325 2.902021 4.340340 2.207549 4.779850 2.888113 1.104899 5.876511 5.202642 6.538269 5.410687 7.087460 6.527167 7.374052 8.448933 9.452095 3.055345 3.903457 3.878418 4.954715 2.548288 3.107752 3.920776 2.343992 3.093185 1.782632 0.000000 7.946144 8.537134 4.103691 2.902705 2.931085 3.140172 2.208986 4.355014 3.655338 1.105968 5.458575 4.937228 5.009502 3.957116 6.766406 6.348217 7.157597 8.009945 9.452149 2.363914 3.893034 2.436295 3.929010 3.108086 2.550695 4.554974 3.303048 4.193194 1.782338 1.786399 0.000000 2.746614 4.670258 3.400151 2.757527 3.159709 2.883986 4.395260 2.171975 4.021169 5.553965 1.094889 3.421401 4.149518 4.582504 2.171296 3.902814 3.449852 2.533659 5.188307 3.808161 2.541017 3.889816 2.336040 4.950235 4.326490 3.695498 4.810543 4.694278 6.434910 5.980177 5.477122 0.000000 5.327296 4.576812 4.076870 2.766621 3.764839 3.970919 4.935218 2.176316 3.562600 4.949359 3.428569 1.096758 5.542643 3.740933 3.920022 2.173907 3.442764 6.186823 5.705720 2.336520 4.423548 4.613254 4.713019 5.709733 5.527208 3.239757 3.237937 4.637050 6.032584 4.740345 4.523811 4.332816 0.000000 5.637581 7.311217 2.121413 4.087022 5.026684 2.671974 5.372491 4.437599 6.443090 6.058960 4.255139 5.523129 1.105419 3.399343 5.211618 6.304129 6.193094 5.087980 8.202582 4.726425 4.840182 3.109344 2.330913 6.251778 4.674712 6.601282 6.884110 7.185660 6.596455 6.916309 5.520770 3.716004 6.016101 0.000000 7.110564 8.400431 2.181467 4.280904 5.275393 2.788990 5.241949 5.044470 6.696017 5.492068 5.333644 5.969572 1.121701 2.806158 6.431653 6.981455 7.205199 6.730327 9.440631 4.548162 5.422797 2.637798 3.007866 6.225709 4.522927 7.072460 6.894404 7.455449 5.868002 6.409534 4.755758 4.965535 6.149282 1.799444 0.000000 6.341575 7.426944 2.119980 4.659812 5.942817 3.397789 6.333960 4.885247 7.218850 6.666072 4.988745 5.600390 1.104770 2.669528 5.767103 6.321074 6.415699 6.113231 8.544636 4.963518 6.015775 3.775165 3.594300 7.345672 5.778486 7.336527 7.431519 8.110167 7.240786 7.436016 5.879465 4.805560 5.915608 1.788306 1.799974 0.000000 6.652309 6.863102 2.113815 4.057705 5.573579 3.414126 6.072938 4.242189 6.510293 5.978771 4.930468 4.428130 2.627378 1.104462 5.670427 5.252941 5.834920 6.907363 8.189153 3.850240 6.029550 3.759598 4.205082 7.170270 5.884148 6.615770 6.393288 7.535046 6.692355 6.486409 5.015888 5.209123 4.366969 3.628361 3.061603 2.369018 0.000000 7.348536 7.745228 2.176807 3.435661 4.714820 2.777579 4.821925 4.241866 5.714436 4.458669 5.189364 4.620679 2.836191 1.122028 6.247871 5.792056 6.527410 7.488362 8.979234 3.004522 5.363048 2.607555 3.771893 5.928372 4.641038 6.106557 5.489768 6.639799 5.048626 5.042844 3.421241 5.338810 4.341448 3.848591 2.739081 3.174309 1.801580 0.000000 6.105380 6.080670 2.125265 2.734594 4.247345 2.764045 4.903491 2.960703 4.937300 4.745598 4.034264 2.976221 3.396038 1.102827 4.882701 4.057803 4.908907 6.544552 7.365366 2.269794 4.886930 3.193592 3.757365 5.967307 5.009284 5.042491 4.708076 5.996591 5.622486 5.050520 3.863948 4.514693 2.714496 4.220424 3.844555 3.629703 1.779513 1.804632 0.000000 4.556082 2.573615 5.644955 4.752325 5.634055 5.813181 7.054396 3.455974 5.239431 7.337049 3.902518 2.192876 6.955944 5.504670 3.422641 1.094659 2.146401 5.847286 3.768158 4.703806 5.925652 6.702476 6.269998 7.697732 7.602243 4.437278 5.173334 6.179261 8.438983 7.093651 6.996634 4.997194 2.524388 7.246765 7.815381 7.084299 5.769334 6.373053 4.578966 0.000000 2.135120 4.869477 5.541099 5.012079 5.038673 5.118333 6.212003 4.247485 5.610562 7.560408 2.880471 5.216732 5.978108 6.789852 2.804487 5.176185 4.156179 1.107926 4.759574 6.061643 4.123900 6.050961 4.342022 6.468953 6.105107 5.072010 6.564419 5.990977 8.370279 7.939161 7.649819 2.320349 6.251049 5.256740 6.828567 6.497736 7.273362 7.596428 6.741266 6.177763 0.000000 2.130068 4.755790 4.632702 4.958976 5.486632 4.680621 6.610131 4.164160 6.319082 7.794807 2.844037 5.095679 4.828176 5.891472 2.753128 5.055110 4.065938 1.107238 5.043021 5.944416 4.763885 5.683699 3.972020 7.125398 6.341581 5.855625 7.117214 6.929011 8.611673 8.295762 7.633349 2.344518 6.119269 4.096620 5.797866 5.120403 6.148313 6.789782 6.013285 6.043490 1.809880 0.000000 2.047688 4.716949 6.369859 6.344646 6.648864 6.319691 7.867263 5.361910 7.202662 9.141264 3.949602 6.097468 6.632602 7.564120 3.333096 5.723404 4.455817 1.100294 4.476554 7.330685 5.820632 7.327512 5.597936 8.212821 7.709020 6.558323 8.077045 7.674935 9.980797 9.529680 9.102167 3.627741 7.185061 5.886706 7.600289 6.884842 7.810479 8.495194 7.554498 6.597352 1.804464 1.805477 0.000000 2.264497 2.136618 7.349806 6.697613 7.092936 7.349852 8.615013 5.255562 6.968183 9.607223 4.273944 5.174290 8.169336 8.053824 2.918711 4.119589 2.796469 3.467322 1.102305 7.363734 6.611566 8.435929 7.076864 8.965843 8.883140 5.969661 7.588496 7.531256 10.632750 9.619906 9.550444 4.803168 6.173667 7.826269 9.212108 8.331852 8.285235 9.073118 7.579713 4.531611 3.957350 4.302776 3.480959 0.000000 3.845098 2.056553 8.315678 7.672367 8.198058 8.458751 9.755134 6.156711 7.872975 10.559603 5.481964 5.660536 9.242755 8.753958 4.112491 4.338171 3.339572 5.175235 1.101032 8.136002 7.903414 9.538555 8.374123 10.155083 10.133704 6.819256 8.297289 8.498326 11.633496 10.441977 10.429385 6.222806 6.490496 9.063552 10.300157 9.284079 8.879038 9.791501 8.136515 4.300188 5.720758 5.882454 5.195851 1.811994 0.000000 3.448772 2.132919 7.753758 6.612900 6.875032 7.600141 8.422660 5.184149 6.367962 9.261635 4.592456 4.771742 8.817191 8.245733 3.418882 3.636492 2.758821 4.749410 1.108076 7.096176 6.580289 8.616881 7.510006 8.703684 8.906821 5.280272 6.842790 6.884034 10.319475 9.068623 9.273934 5.339364 5.595712 8.629596 9.793179 9.065831 8.590618 9.189112 7.564788 3.778006 4.967308 5.569249 5.014188 1.809993 1.806743 0.000000 C16H27NO2 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 0 0 0 238.17669999999987 AuxInfo=1/0/N:10,9,13,14,19,18,7,12,16,11,6,5,8,4,17,15,3,2,1/E:(3,4)/CRV:8.3,9.3,10.3,13.3,15.3,16.3/rA:46OONCCCCC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s7;s8;s8;s3;s3;s1s11;s12;s2s15s16;s1;s2;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4954931 0.2153090 0.1930790 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= 14196 NPrTT= 70605 LenC2= 12818 LenP2D= 40346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.44D-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= 46 MxSgA2= 46. 1 Closed 1 0 1 -829.553458902643 -829.655262827055 -0.101803924412 -829.880858978627 -0.225596151573 -829.895609068933 -0.014750090306 -829.927873399366 -0.032264330433 -829.929084222710 -0.001210823344 -829.929151671954 -0.000067449244 -829.929172046313 -0.000020374359 -829.929512048274 -0.000340001960 -829.929513207902 -0.000001159628 -829.929512918260 0.000000289642 -829.929514174720 -0.000001256460 -829.929514196625 -0.000000021906 -829.929514197296 -0.000000000671 -829.929514197322 -0.000000000026 -829.929514197372 -0.000000000050 -829.929514197 16 8.256249470046e+02 -4.982899151130e+03 1.801913993818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200590 IEndB= 200590 NGot= 402653184 MDV= 402529015 LenX= 402529015 LenY= 402469038 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.40D+02 1.10D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.21D+02 2.41D+00. 138 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 4.19D-01 5.84D-02. 138 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.35D-04 9.36D-04. 61 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 8.14D-09 8.50D-06. 4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.80D-13 4.58D-08. 1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 6.38D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 618 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.326 1.623 161.385 0.810 11.831 175.156 381.945 10.015 241.294 3.720 36.106 332.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5993.100S 2017-11-24T04:17:46.000+01:00 -18.78905 -18.76507 -13.98180 -9.95545 -9.94945 -9.94567 -9.92460 -9.91384 -9.90582 -9.90187 -9.90042 -9.89969 -9.89961 -9.89389 -9.89134 -9.88912 -9.88818 -9.88027 -9.87253 -0.96541 -0.93519 -0.83029 -0.76852 -0.73417 -0.68878 -0.67361 -0.65452 -0.64264 -0.63382 -0.62972 -0.60690 -0.57872 -0.56337 -0.53871 -0.52252 -0.50839 -0.48299 -0.46859 -0.44414 -0.42763 -0.42187 -0.41426 -0.41097 -0.40450 -0.40037 -0.38837 -0.38693 -0.38540 -0.37493 -0.36632 -0.36438 -0.36104 -0.34963 -0.33793 -0.33643 -0.33145 -0.32492 -0.32164 -0.31678 -0.31576 -0.30713 -0.30298 -0.29319 -0.28567 -0.27849 -0.27330 -0.26719 -0.26217 -0.25592 -0.22465 -0.19808 -0.17257 -0.15178 -0.02299 -0.01440 0.03568 0.06700 0.06867 0.08073 0.08618 0.09024 0.09637 0.10126 0.11023 0.11393 0.11557 0.12357 0.12644 0.13699 0.14301 0.14485 0.14707 0.15487 0.15913 0.16195 0.16258 0.16505 0.17175 0.17259 0.17730 0.18040 0.18243 0.18546 0.19133 0.19604 0.19712 0.20301 0.20365 0.20916 0.21216 0.21537 0.22404 0.22913 0.23497 0.23852 0.24086 0.24438 0.25183 0.26125 0.27083 0.27111 0.27744 0.28748 0.28868 0.29943 0.30050 0.30463 0.31247 0.31998 0.33019 0.33515 0.33692 0.33927 0.34790 0.35507 0.36772 0.36940 0.37760 0.37940 0.38372 0.40367 0.40476 0.41279 0.41414 0.42140 0.43453 0.44149 0.44934 0.45511 0.45921 0.46405 0.47798 0.48346 0.49206 0.50577 0.51708 0.52697 0.53602 0.54592 0.56592 0.58757 0.60074 0.61637 0.62731 0.63554 0.64927 0.67677 0.69457 0.70273 0.71907 0.75379 0.77720 0.78390 0.79848 0.82690 0.83526 0.85393 0.86684 0.87309 0.90058 0.90568 0.92299 0.92682 0.93634 0.95147 0.96981 0.99035 0.99441 1.00852 1.02548 1.03967 1.05146 1.05352 1.06452 1.06626 1.07320 1.08912 1.09151 1.09838 1.11117 1.11365 1.13008 1.13705 1.14425 1.15671 1.15964 1.16446 1.18613 1.19661 1.19923 1.20836 1.22034 1.24523 1.25914 1.27710 1.29767 1.32938 1.35871 1.38695 1.42007 1.47114 1.52421 1.58644 1.75894 1.81188 22.32871 22.51490 22.51895 22.53717 22.54786 22.57877 22.60079 22.60811 22.62043 22.65285 22.66901 22.67340 22.69880 22.73026 22.74536 22.81395 31.55522 41.56639 41.57693 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 44 45 46 O 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 H H -0.286017 -0.287254 -0.065096 -0.284361 -0.038882 -0.432781 -0.399191 0.658031 -0.750478 -0.714482 -0.524211 -0.494157 -0.614646 -0.642886 0.208457 -0.346150 0.170014 -0.537560 -0.522735 0.227894 0.202016 0.201995 0.197627 0.195073 0.209709 0.243879 0.205688 0.206344 0.214132 0.223578 0.218165 0.226098 0.230453 0.217951 0.184163 0.223534 0.219220 0.181053 0.252298 0.247231 0.216333 0.228385 0.241828 0.256331 0.226449 0.206962 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 O O N C C C C C C C C C C C C C C C C -0.286017 -0.287254 -0.065096 -0.056467 0.163134 -0.033159 0.005591 0.658031 -0.094568 -0.058607 -0.298112 -0.263704 0.011002 0.009685 0.208457 -0.098919 0.170014 0.148986 0.167006 0.00000 -7.84960057e-01 -6.73619302e-02 1.08907843e+00 2.37326174e+02 1.62252289e+00 1.61384577e+02 8.09985471e-01 1.18308475e+01 1.75156029e+02 -3.7401 -0.0006 0.0005 0.0007 6.9606 12.4196 21.3763 40.9420 51.4219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9687 40.8496 51.3498 53.5469 66.4420 78.6021 97.4396 108.3972 117.6155 136.7912 154.4772 180.7632 190.6434 199.9679 204.1891 213.6839 230.3636 235.2001 251.3817 265.7156 279.2583 288.2592 301.1689 330.4371 344.1239 357.1959 398.9899 433.7340 451.5364 466.4304 484.5051 497.1804 530.1952 550.9713 597.9975 641.6427 699.6220 723.1589 741.1281 778.6533 793.7473 821.1476 831.4042 859.0504 874.1937 918.9729 940.3449 960.7545 978.3915 980.3113 981.3102 1006.3223 1015.0525 1027.9472 1035.3812 1073.1626 1092.2421 1094.1979 1111.5647 1111.7756 1112.5431 1130.7307 1137.4614 1145.6180 1156.5141 1157.6373 1162.9770 1190.4410 1211.0363 1236.3539 1256.4088 1262.7079 1265.3012 1274.6531 1278.3873 1297.7529 1331.3462 1336.5155 1350.0179 1367.3700 1382.2002 1388.5065 1396.7656 1409.6045 1417.8197 1426.8534 1441.3784 1444.7361 1456.5386 1460.7200 1462.3052 1464.9623 1466.8911 1471.6055 1473.9001 1474.7334 1478.1887 1481.9712 1483.2346 1485.6553 1490.1627 1493.4198 1498.8974 1583.5791 1610.4798 2829.6640 2832.5803 2851.6050 2940.1377 2957.1416 2968.1619 2973.7299 2975.4998 2977.9451 2979.9811 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