Gaussian 09 GINC-KIMIK2029 CBGUSER 000244786 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:20,21,19,17,18,11,12,6,9,10,13,14,5,16,8,7,15,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s7;s8;s8;s9;s10;s2s13s14;s1s3;s11;s12;s17s18;s16;s2;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12213.inp" -scrdir="/scratch/" chk=000244786.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 000244786 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 18 18 19 20 20 20 21 21 21 4 16 15 21 16 5 7 22 6 23 24 8 25 26 9 10 11 12 13 27 14 28 17 29 18 30 15 31 15 32 20 19 33 19 34 35 36 37 38 39 40 41 1.477 1.3766 1.3764 1.448 1.2084 1.5327 1.505 1.1163 1.5339 1.1085 1.1091 1.505 1.1111 1.1092 1.4078 1.3998 1.4034 1.4034 1.3887 1.0912 1.3981 1.092 1.3973 1.0882 1.3973 1.088 1.4118 1.0875 1.4001 1.0839 1.4892 1.3985 1.0887 1.3985 1.0887 1.0875 1.1018 1.1014 1.1011 1.0981 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 15 1 1 1 5 5 7 4 4 4 6 6 23 5 5 5 8 8 25 4 4 9 6 6 11 7 7 13 7 7 14 8 8 17 8 8 18 9 9 15 10 10 15 2 2 13 1 1 3 11 11 19 12 12 19 17 17 18 16 16 16 36 36 37 2 2 2 39 39 40 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 20 20 20 20 20 20 21 21 21 21 21 21 16 21 5 7 22 7 22 22 6 23 24 23 24 24 8 25 26 25 26 26 9 10 10 11 12 12 13 27 27 14 28 28 17 29 29 18 30 30 15 31 31 15 32 32 13 14 14 3 20 20 19 33 33 19 34 34 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.2373 117.9456 103.2183 106.8608 108.0387 114.1062 111.8722 112.0496 111.1726 110.2205 109.3388 110.3017 110.4444 105.1952 110.5028 109.8121 110.2608 110.485 110.4045 105.2559 119.734 120.5115 119.7545 120.2014 120.2388 119.5589 120.5304 119.9487 119.5206 120.8956 119.3453 119.7562 120.101 119.9909 119.9081 120.0984 120.0347 119.8669 118.6675 121.8367 119.4946 118.3236 119.97 121.7063 112.5508 125.6257 121.8235 122.0292 108.917 129.0495 120.238 119.8281 119.9339 120.2389 119.8239 119.9372 119.7645 120.1198 120.1157 110.5064 112.4722 110.7677 107.6553 107.1525 108.08 101.7457 110.3402 110.3418 110.9961 110.9703 111.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 4 4 21 21 15 15 15 1 1 1 7 7 7 22 22 22 1 1 5 5 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 4 4 10 10 4 4 9 9 6 6 12 12 6 6 11 11 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 1 1 1 3 3 3 11 11 33 33 12 12 34 34 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 16 16 15 15 21 21 21 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 19 19 19 19 5 7 22 3 20 13 14 39 40 41 6 23 24 6 23 24 6 23 24 9 10 9 10 9 10 8 25 26 8 25 26 8 25 26 11 12 11 12 11 12 13 27 13 27 14 28 14 28 17 29 17 29 18 30 18 30 15 31 15 31 15 32 15 32 19 33 19 33 19 34 19 34 2 14 2 14 2 13 2 13 36 37 38 36 37 38 18 35 18 35 17 35 17 35 -136.2589 103.1053 -17.6419 3.344 -177.3458 179.4889 -0.5223 -179.794 62.3414 -61.9583 173.6025 -63.7695 51.3998 -70.8343 51.7937 166.9631 57.6867 -179.6854 -64.516 -136.0276 44.0021 110.5583 -69.412 -17.8726 162.1571 179.2229 57.0922 -58.4462 56.6418 -65.4889 178.9727 -59.2175 178.6517 63.1134 -90.5746 89.0895 31.1599 -149.1759 147.1788 -33.1571 -179.1325 1.0786 0.8381 -178.9508 179.4459 -1.179 -0.5244 178.8506 179.8678 -0.1217 0.2014 -179.7881 -179.8632 0.0999 -0.1969 179.7662 -0.562 179.8493 179.2279 -0.3609 -0.051 179.8333 -179.4234 0.4608 -0.079 179.8944 179.9105 -0.1161 0.07 -179.913 -179.8932 0.1238 179.9642 -0.0251 -0.4372 179.5735 -179.6576 0.3302 0.4603 -179.5519 114.6956 -5.6441 -126.7117 -66.0574 173.6029 52.5354 -0.049 179.9308 179.9777 -0.0425 0.0535 -179.9263 -179.9635 0.0567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11803 LenP2D= 37041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.16D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00084 0.00102 0.00325 0.00358 0.00754 0.01061 0.01500 0.01528 0.01984 0.02003 0.02025 0.02047 0.02065 0.02079 0.02088 0.02095 0.02102 0.02105 0.02107 0.02109 0.02114 0.02117 0.02120 0.02147 0.02168 0.02455 0.03608 0.04194 0.04426 0.04599 0.04779 0.05430 0.05909 0.07454 0.07665 0.08101 0.08631 0.09081 0.09938 0.10603 0.12242 0.12763 0.14750 0.15855 0.15950 0.15984 0.15995 0.15999 0.16000 0.16000 0.16000 0.16004 0.16022 0.16044 0.16100 0.16366 0.16625 0.18052 0.19277 0.19679 0.21988 0.22001 0.22003 0.22218 0.22393 0.23059 0.23282 0.23818 0.24674 0.24919 0.25350 0.25382 0.26422 0.27595 0.28480 0.29632 0.31855 0.32092 0.32470 0.32616 0.32685 0.32713 0.32987 0.33461 0.33513 0.33590 0.33653 0.33899 0.34239 0.34397 0.34578 0.34654 0.34705 0.34962 0.34999 0.35027 0.35057 0.35109 0.35130 0.35524 0.39256 0.40513 0.41181 0.41628 0.41667 0.41790 0.44874 0.45146 0.45204 0.45503 0.45796 0.45830 0.46712 0.49452 0.51632 0.90696 RFO step: Lambda=-2.46974333D-08. 1 2 0.00051389 0.00000018 0.00000014 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.87655 2.64313 2.65059 2.76834 2.36830 2.90276 2.87138 2.09097 2.93672 2.08942 2.08981 2.87604 2.08963 2.09416 2.68503 2.67494 2.68114 2.68186 2.65651 2.07038 2.66792 2.07120 2.67117 2.07410 2.67011 2.07419 2.67878 2.06745 2.67994 2.06754 2.86152 2.67225 2.07146 2.67300 2.07136 2.07080 2.08902 2.08141 2.07906 2.07828 2.09288 2.09284 2.03333 2.05282 1.82567 1.90545 1.86056 2.02748 1.92876 1.90736 1.95874 1.92583 1.89325 1.91261 1.91202 1.85856 1.95212 1.90212 1.89711 1.92167 1.92213 1.86648 2.09200 2.12673 2.06430 2.10770 2.10951 2.06550 2.11456 2.08012 2.08834 2.11917 2.09211 2.07186 2.11108 2.08173 2.09035 2.11101 2.08334 2.08881 2.09076 2.12096 2.07145 2.08326 2.08656 2.11337 2.01437 2.17453 2.09428 2.15710 1.92789 2.19810 2.09661 2.09264 2.09392 2.09681 2.09257 2.09380 2.08536 2.09899 2.09882 1.90466 1.93654 1.91537 1.88062 1.89516 1.93055 1.83421 1.94333 1.94344 1.91422 1.91438 1.91279 -2.59768 1.50448 -0.55395 0.06638 -3.06054 3.13553 -0.00377 -3.13928 1.07267 -1.06779 3.03747 -1.10722 0.92253 -1.14418 0.99431 3.02406 1.04124 -3.10345 -1.07370 -1.79128 1.33080 2.43379 -0.72732 0.23752 -2.92359 3.12170 0.99285 -1.03548 0.97573 -1.15312 3.10174 -1.05737 3.09696 1.06863 -1.64074 1.46676 0.47686 -2.69883 2.53089 -0.64480 3.13209 0.01047 0.00931 -3.11230 -3.12814 0.00338 -0.00577 3.12576 3.10633 -0.04338 -0.00201 3.13147 -3.10655 0.04209 0.00175 -3.13279 -0.00522 -3.14119 3.11631 -0.01966 -0.00182 3.13832 -3.13346 0.00668 0.00013 3.13651 -3.13331 0.00307 0.00038 -3.13658 3.13490 -0.00206 3.14116 -0.00261 -0.00590 3.13352 -3.13791 0.00607 0.00516 -3.13404 1.43429 -0.63534 -2.77416 -1.69220 2.52135 0.38253 0.00203 3.13837 -3.13434 0.00200 -0.00228 -3.13863 3.13468 -0.00167 0.00003 -0.00009 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00018 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00012 0.00001 -0.00002 -0.00007 -0.00001 0.00002 0.00005 0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 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0.00000 0.00022 0.00026 0.00015 0.00050 0.00041 0.00048 0.00039 0.00034 0.00025 0.00010 0.00009 0.00013 0.00007 0.00005 0.00010 0.00015 0.00014 0.00018 0.00002 0.00010 0.00006 0.00014 -0.00009 0.00000 -0.00011 -0.00013 -0.00002 -0.00004 0.00010 0.00017 0.00001 0.00008 0.00011 0.00013 0.00003 0.00005 -0.00011 -0.00013 -0.00003 -0.00005 0.00004 -0.00002 0.00005 -0.00001 0.00000 0.00003 -0.00008 -0.00004 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00007 -0.00003 -0.00001 0.00003 0.00006 0.00002 0.00002 -0.00002 -0.00144 -0.00130 -0.00130 -0.00116 -0.00102 -0.00102 -0.00007 -0.00006 -0.00004 -0.00002 0.00006 0.00005 0.00003 0.00002 2.87668 2.64284 2.65053 2.76835 2.36837 2.90271 2.87138 2.09097 2.93667 2.08943 2.08982 2.87608 2.08964 2.09417 2.68506 2.67493 2.68114 2.68186 2.65650 2.07038 2.66794 2.07119 2.67118 2.07409 2.67013 2.07418 2.67882 2.06745 2.67993 2.06755 2.86156 2.67226 2.07146 2.67300 2.07136 2.07081 2.08903 2.08144 2.07905 2.07828 2.09288 2.09284 2.03340 2.05284 1.82567 1.90537 1.86046 2.02760 1.92878 1.90739 1.95880 1.92582 1.89323 1.91261 1.91205 1.85848 1.95218 1.90213 1.89719 1.92163 1.92208 1.86640 2.09197 2.12675 2.06430 2.10768 2.10951 2.06551 2.11456 2.08008 2.08837 2.11917 2.09211 2.07187 2.11107 2.08173 2.09036 2.11100 2.08335 2.08882 2.09075 2.12102 2.07139 2.08326 2.08658 2.11334 2.01439 2.17451 2.09428 2.15711 1.92796 2.19801 2.09660 2.09266 2.09392 2.09681 2.09257 2.09379 2.08537 2.09898 2.09882 1.90466 1.93658 1.91545 1.88049 1.89523 1.93049 1.83423 1.94333 1.94343 1.91421 1.91437 1.91280 -2.59744 1.50462 -0.55374 0.06651 -3.06014 3.13539 -0.00395 -3.13907 1.07288 -1.06759 3.03757 -1.10708 0.92256 -1.14411 0.99443 3.02406 1.04146 -3.10319 -1.07355 -1.79078 1.33120 2.43426 -0.72693 0.23785 -2.92334 3.12180 0.99293 -1.03535 0.97580 -1.15306 3.10184 -1.05723 3.09710 1.06881 -1.64072 1.46686 0.47691 -2.69869 2.53080 -0.64481 3.13198 0.01034 0.00929 -3.11234 -3.12805 0.00355 -0.00576 3.12584 3.10643 -0.04325 -0.00199 3.13152 -3.10666 0.04196 0.00172 -3.13284 -0.00518 -3.14121 3.11636 -0.01967 -0.00182 3.13835 -3.13353 0.00664 0.00016 3.13650 -3.13330 0.00304 0.00037 -3.13657 3.13491 -0.00203 3.14109 -0.00264 -0.00591 3.13354 -3.13786 0.00609 0.00518 -3.13406 1.43286 -0.63664 -2.77546 -1.69336 2.52032 0.38151 0.00196 3.13832 -3.13438 0.00198 -0.00222 -3.13858 3.13471 -0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000008 0.002493 0.000514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.027876e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 18 18 19 20 20 20 21 21 21 4 16 15 21 16 5 7 22 6 23 24 8 25 26 9 10 11 12 13 27 14 28 17 29 18 30 15 31 15 32 20 19 33 19 34 35 36 37 38 39 40 41 1.5222 1.3987 1.4026 1.4649 1.2532 1.5361 1.5195 1.1065 1.554 1.1057 1.1059 1.5219 1.1058 1.1082 1.4209 1.4155 1.4188 1.4192 1.4058 1.0956 1.4118 1.096 1.4135 1.0976 1.413 1.0976 1.4176 1.094 1.4182 1.0941 1.5143 1.4141 1.0962 1.4145 1.0961 1.0958 1.1055 1.1014 1.1002 1.0998 1.1075 1.1075 -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 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 4 15 1 1 1 5 5 7 4 4 4 6 6 23 5 5 5 8 8 25 4 4 9 6 6 11 7 7 13 7 7 14 8 8 17 8 8 18 9 9 15 10 10 15 2 2 13 1 1 3 11 11 19 12 12 19 17 17 18 16 16 16 36 36 37 2 2 2 39 39 40 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 20 20 20 20 20 20 21 21 21 21 21 21 16 21 5 7 22 7 22 22 6 23 24 23 24 24 8 25 26 25 26 26 9 10 10 11 12 12 13 27 27 14 28 28 17 29 29 18 30 30 15 31 31 15 32 32 13 14 14 3 20 20 19 33 33 19 34 34 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.5014 117.6179 104.6032 109.1743 106.6024 116.1658 110.5099 109.2839 112.2273 110.342 108.475 109.5847 109.5509 106.4879 111.848 108.9833 108.6967 110.1034 110.1298 106.9413 119.8629 121.8525 118.2755 120.7621 120.8658 118.3442 121.1553 119.182 119.6528 121.4197 119.8688 118.7091 120.9559 119.2743 119.7681 120.9519 119.3667 119.6801 119.7918 121.5222 118.6853 119.3619 119.551 121.0871 115.4151 124.5913 119.9934 123.5924 110.4599 125.9417 120.1267 119.8996 119.9731 120.1385 119.8953 119.9657 119.4826 120.2632 120.2536 109.1287 110.9556 109.7429 107.7519 108.5844 110.6124 105.0925 111.3447 111.3507 109.6769 109.686 109.5946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 4 4 21 21 15 15 15 1 1 1 7 7 7 22 22 22 1 1 5 5 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 4 4 10 10 4 4 9 9 6 6 12 12 6 6 11 11 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 1 1 1 3 3 3 11 11 33 33 12 12 34 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 4 4 4 16 16 15 15 21 21 21 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 19 19 19 5 7 22 3 20 13 14 39 40 41 6 23 24 6 23 24 6 23 24 9 10 9 10 9 10 8 25 26 8 25 26 8 25 26 11 12 11 12 11 12 13 27 13 27 14 28 14 28 17 29 17 29 18 30 18 30 15 31 15 31 15 32 15 32 19 33 19 33 19 34 19 34 2 14 2 14 2 13 2 13 36 37 38 36 37 38 18 35 18 35 17 35 17 -148.8362 86.2002 -31.7391 3.8032 -175.356 179.6526 -0.216 -179.8673 61.4594 -61.18 174.034 -63.439 52.8569 -65.5569 56.97 173.266 59.6585 -177.8145 -61.5186 -102.6329 76.2491 139.4457 -41.6723 13.6087 -167.5093 178.8602 56.886 -59.3286 55.9054 -66.0689 177.7166 -60.583 177.4427 61.2282 -94.0072 84.0391 27.3219 -154.6317 145.0091 -36.9446 179.4553 0.5998 0.5337 -178.3218 -179.2294 0.1937 -0.3304 179.0928 177.9794 -2.4853 -0.1152 179.4201 -177.992 2.4117 0.1005 -179.4957 -0.2988 -179.9767 178.5513 -1.1265 -0.1041 179.8123 -179.5338 0.3826 0.0077 179.7088 -179.5253 0.1758 0.0217 -179.713 179.6166 -0.1181 179.9752 -0.1497 -0.3378 179.5373 -179.7892 0.3478 0.2957 -179.5673 82.1788 -36.4023 -158.9479 -96.9562 144.4627 21.9171 0.1163 179.8156 -179.5845 0.1148 -0.1308 -179.8302 179.6037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:20,21,19,17,18,11,12,6,9,10,13,14,5,16,8,7,15,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s7;s8;s8;s9;s10;s2s13s14;s1s3;s11;s12;s17s18;s16;s2;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.281420 0.000000 2.262653 7.116462 0.000000 1.476990 5.655438 2.731136 0.000000 2.359226 6.439866 3.953850 1.532699 0.000000 3.752201 6.540176 4.947521 2.529884 1.533908 0.000000 2.394979 4.151538 3.564378 1.504979 2.549189 3.152841 0.000000 4.852484 7.626241 6.222915 3.859465 2.497035 1.505036 4.500192 0.000000 3.592295 3.604085 4.091623 2.519598 3.557675 3.650002 1.407768 5.070730 0.000000 2.826854 3.705347 4.429953 2.522607 3.209385 3.989182 1.399796 5.085440 2.428412 0.000000 5.606952 7.523590 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AuxInfo=1/0/N:20,21,19,17,18,11,12,6,9,10,13,14,5,16,8,7,15,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s7;s8;s8;s9;s10;s2s13s14;s1s3;s11;s12;s17s18;s16;s2;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426296 0.000000 2.338087 6.703707 0.000000 1.522205 5.763047 2.790666 0.000000 2.419849 6.621243 4.143198 1.536072 0.000000 3.839673 6.702071 5.147405 2.565263 1.554043 0.000000 2.478961 4.244729 3.372099 1.519471 2.593602 3.179942 0.000000 4.964051 7.851448 6.500754 3.915600 2.547881 1.521934 4.565521 0.000000 3.434591 3.684005 3.362345 2.545118 3.799405 4.100321 1.420858 5.574481 0.000000 3.216239 3.760016 4.570597 2.565660 3.088077 3.631145 1.415515 4.731563 2.434753 0.000000 5.769716 7.823357 7.513047 4.775022 3.434923 2.556977 5.109191 1.418796 6.174699 4.881512 0.000000 5.607930 9.182430 7.013778 4.726695 3.346511 2.558619 5.655844 1.419179 6.623258 5.987790 2.436999 0.000000 4.637161 2.384005 4.541922 3.845954 4.973940 5.134468 2.462064 6.522583 1.405766 2.819052 6.901826 7.691740 0.000000 4.481572 2.497425 5.507831 3.866440 4.457235 4.773071 2.465856 5.820307 2.824961 1.411803 5.770916 7.154954 2.455720 0.000000 5.067328 1.402631 5.494159 4.364479 5.241965 5.418768 2.845214 6.630294 2.442503 2.442908 6.724899 7.928306 1.417552 1.418163 0.000000 1.398685 6.792263 1.253250 2.484654 3.657828 4.942930 3.222808 6.164198 3.680466 4.164063 7.073988 6.700302 4.849724 5.233125 5.520806 0.000000 6.960299 9.106419 8.781709 6.083851 4.655399 3.860042 6.494689 2.464589 7.586293 6.200053 1.413522 2.819903 8.298587 7.049422 8.058491 8.281839 0.000000 6.826102 10.299940 8.357025 6.045471 4.590008 3.860644 6.933582 2.464385 7.956075 7.105664 2.819731 1.412960 8.967423 8.223357 9.089001 7.963833 2.443218 0.000000 7.427804 10.270957 9.160259 6.630288 5.134534 4.374561 7.297469 2.853081 8.380962 7.201016 2.450351 2.450351 9.239636 8.182278 9.151125 8.681279 1.414096 1.414491 0.000000 2.393732 7.687640 2.468076 3.810361 4.760753 6.192212 4.464486 7.266922 4.982794 5.124425 8.092289 7.733597 5.992552 6.114478 6.498965 1.514253 9.205554 8.890777 9.571133 0.000000 7.225118 1.464944 7.826477 6.645229 7.304725 7.395236 5.149879 8.361829 4.894430 4.300609 8.095096 9.750668 3.726226 2.889813 2.453266 7.736332 9.263741 10.743782 10.530277 8.497378 0.000000 2.122252 6.187330 2.383940 1.106496 2.185147 2.818778 2.154904 4.235256 2.613028 3.451875 5.296798 4.851185 4.013718 4.615147 4.834822 2.549004 6.593868 6.240150 6.999922 4.025436 7.232967 0.000000 2.681102 6.535739 4.771863 2.182391 1.105672 2.188488 2.846728 2.763364 4.223731 2.819914 3.217776 3.701833 5.220497 4.164452 5.198028 4.064701 4.361745 4.730776 5.008958 4.933953 7.013355 3.102169 0.000000 2.560942 7.659261 4.207763 2.158495 1.105880 2.188207 3.512420 2.799645 4.638237 4.103371 3.867089 3.117599 5.905400 5.498870 6.266775 3.662390 4.883110 4.312034 5.070733 4.620429 8.366449 2.511858 1.771875 0.000000 4.177664 5.785540 5.398943 2.777554 2.180778 1.105783 2.815244 2.167012 3.611892 3.067187 2.686983 3.430107 4.419003 3.990570 4.579146 5.261622 4.084957 4.608658 4.874312 6.552758 6.444426 3.125223 2.552090 3.093935 0.000000 4.119292 7.083163 4.949728 2.793347 2.178812 1.108181 3.534427 2.169151 4.153784 4.308680 3.399860 2.732177 5.274214 5.405932 5.816038 4.985058 4.588936 4.116919 4.879624 6.337432 7.939282 2.591554 3.093572 2.516009 1.779037 0.000000 3.577942 4.551258 2.849314 2.735612 4.082192 4.348526 2.176512 5.868865 1.095596 3.427338 6.668885 6.745319 2.168057 3.920346 3.434455 3.514860 8.069303 8.132216 8.720587 4.905377 5.856929 2.349373 4.727994 4.738570 4.043699 4.127650 0.000000 3.216025 4.653030 5.034297 2.784100 2.829755 3.531861 2.179510 4.357108 3.433324 1.096032 4.357118 5.591643 3.914986 2.163581 3.429887 4.389902 5.571450 6.584105 6.579915 5.178343 4.947605 3.830348 2.191623 3.772229 3.140603 4.405347 4.339851 0.000000 5.700585 6.932683 7.458047 4.669846 3.540898 2.756717 4.679906 2.177283 5.715919 4.219076 1.097564 3.432388 6.261933 4.928156 5.916711 7.016615 2.177897 3.917266 3.442875 8.039601 7.101781 5.307751 3.166396 4.230147 2.464127 3.711281 6.355089 3.722193 0.000000 5.406007 9.447298 6.535863 4.582510 3.387605 2.760898 5.691777 2.178673 6.550957 6.263333 3.433001 1.097612 7.730842 7.494387 8.150801 6.330409 3.917488 2.176481 3.442355 7.384465 10.152865 4.486629 3.999429 2.928010 3.765539 2.547835 6.498711 5.978140 4.340870 0.000000 5.498651 2.563138 4.997352 4.730675 5.920754 5.991791 3.460605 7.402865 2.186620 3.912901 7.826688 8.526889 1.094046 3.437806 2.166844 5.508303 9.223189 9.825318 10.140710 6.638534 4.024948 4.709729 6.254471 6.806774 5.276027 5.989586 2.519947 5.008736 7.201056 8.501552 0.000000 5.239659 2.787908 6.473244 4.735749 5.112589 5.412279 3.449184 6.255473 3.918941 2.171143 5.967603 7.626640 3.454151 1.094095 2.193295 6.075395 7.127453 8.567722 8.354017 6.810194 2.585740 5.577724 4.615972 6.144064 4.612360 6.169928 5.014267 2.477927 5.024282 8.088713 4.348330 0.000000 7.702474 9.304404 9.603533 6.853941 5.478983 4.733930 7.098157 3.454049 8.190913 6.609806 2.178160 3.916049 8.765862 7.303216 8.363776 9.059220 1.096168 3.438108 2.179467 9.935783 9.295442 7.448890 5.037391 5.798713 4.779980 5.531667 8.772456 5.934033 2.504875 5.013627 9.698305 7.222559 0.000000 7.485828 11.303856 8.904065 6.793358 5.380000 4.734932 7.801893 3.453859 8.793044 8.070050 3.915826 2.177566 9.868449 9.232137 10.069223 8.537010 3.437948 1.096117 2.179700 9.412072 11.793373 6.885677 5.598576 4.927902 5.563161 4.826106 8.875389 7.557104 5.013350 2.502777 10.698801 9.611362 4.346116 0.000000 8.440594 11.254416 10.210210 7.700199 6.191284 5.470355 8.368708 3.948899 9.466422 8.216421 3.444541 3.444361 10.302802 9.164498 10.166285 9.698612 2.182292 2.182545 1.095821 10.529178 11.443441 8.078479 6.011105 6.075857 5.950281 5.955880 9.816117 7.548084 4.348937 4.347931 11.207421 9.268367 2.514000 2.514087 0.000000 2.833866 7.203252 3.033177 4.199898 5.221936 6.651683 4.505947 7.753714 4.975190 4.944037 8.435598 8.371071 5.770796 5.745205 6.120871 2.147577 9.575372 9.518142 10.074561 1.105463 7.917255 4.575538 5.230226 5.266967 6.859668 6.908060 5.062591 5.026899 8.247939 8.130415 6.411166 6.351994 10.216092 10.120520 11.033880 0.000000 2.520220 8.311573 3.282622 4.024487 4.637206 6.148637 4.869687 7.032135 5.629880 5.387552 7.818408 7.396681 6.691796 6.490664 7.074450 2.167744 8.815845 8.442887 9.103162 1.101434 9.011808 4.368010 4.684838 4.330462 6.627007 6.386102 5.635242 5.216809 7.849068 7.083854 7.437577 7.089557 9.537562 8.917084 10.003036 1.782606 0.000000 3.310915 8.410599 2.650399 4.611705 5.616196 6.982576 5.297596 8.085164 5.618327 6.085774 9.004154 8.448771 6.622884 7.029465 7.269394 2.151490 10.115274 9.622636 10.400399 1.100191 9.304449 4.606182 5.907806 5.382539 7.383376 6.990451 5.359122 6.220878 9.001644 7.985733 7.138510 7.774826 10.891738 10.066453 11.356167 1.791003 1.810189 0.000000 8.225592 2.048064 8.658840 7.640216 8.349743 8.385656 6.128630 9.362100 5.715739 5.366429 9.084683 10.750565 4.431761 3.961934 3.328475 8.649785 10.237195 11.743859 11.516326 9.397373 1.099777 8.160815 8.095412 9.413301 7.407396 8.875281 6.599232 6.043989 8.080449 11.143306 4.489516 3.679674 10.236342 12.794474 12.418906 8.782023 9.967566 10.151570 0.000000 7.358070 2.133936 8.186564 6.644768 7.084642 7.016168 5.203013 7.831015 5.128112 4.226735 7.418037 9.242632 4.098940 2.877522 2.779445 8.041326 8.510915 10.144197 9.822657 8.874601 1.107503 7.279944 6.735826 8.173498 6.015113 7.628870 6.134029 4.741951 6.380029 9.740106 4.527167 2.382117 8.460379 11.215205 10.691940 8.373428 9.291845 9.746866 1.804526 0.000000 6.999541 2.133995 7.733039 6.639666 7.307446 7.608599 5.202094 8.555687 5.123372 4.226578 8.276660 9.932035 4.094320 2.876529 2.777553 7.502372 9.421614 10.907716 10.682818 8.086536 1.107484 7.331487 6.903151 8.324084 6.745256 8.231955 6.121230 4.739214 7.293991 10.339670 4.519528 2.379936 9.440674 11.952843 11.583524 7.406151 8.556586 8.918102 1.804612 1.809905 0.000000 0.3367576 0.1619989 0.1187179 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= 238 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11729 LenP2D= 36732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.37D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.983190284074 -922.044199417704 -0.061009133630 -922.239530815292 -0.195331397588 -921.477594331120 0.761936484172 -922.295783320320 -0.818188989199 -922.367853107088 -0.072069786769 -922.369561202950 -0.001708095861 -922.369703739398 -0.000142536448 -922.369726559315 -0.000022819917 -922.369554670529 0.000171888786 -922.369554768324 -0.000000097795 -922.369555116311 -0.000000347987 -922.369555348398 -0.000000232086 -922.369555379065 -0.000000030667 -922.369555381110 -0.000000002045 -922.369555381361 -0.000000000251 -922.369555381360 0.000000000001 -922.369555381 17 9.187656226738e+02 -5.274173718227e+03 1.871039304248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27312565e-01 5.67408077e-01 1.21410235e+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 8 8 8 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 0.005527111 0.004198634 0.017437889 -0.006762737 0.008793514 -0.004712854 -0.016856095 -0.019696032 -0.064409914 0.004597726 -0.003989664 0.001423096 0.001192277 -0.002855031 -0.000365038 -0.002656046 0.005719721 -0.006251830 0.004077330 -0.005644586 -0.008745502 -0.008575413 0.001188227 -0.008005021 0.003330442 -0.003625518 -0.005522863 0.004523382 -0.003440423 0.007162387 -0.002201621 0.002317741 0.001920035 0.000140977 -0.003174158 -0.001223560 0.000149238 -0.000066337 0.000976158 -0.000565572 0.000787426 0.003781197 -0.001041059 0.001815027 -0.014033365 0.010710351 0.010974253 0.047356328 0.001879245 0.008456931 0.006769339 0.008022153 -0.007329482 -0.002275770 0.009342182 0.001874966 0.003057798 -0.006041236 -0.012818042 0.014876533 -0.004904092 0.006334451 -0.011143631 0.001241805 0.005248979 0.004461247 -0.001830861 0.001402162 -0.001980379 -0.000647526 0.000620888 -0.002961079 0.000817347 -0.002003900 0.002580886 0.000058317 -0.002406059 0.001670635 0.001090424 -0.002182209 -0.002704031 0.000472337 -0.001250132 0.001663318 -0.004809000 0.003475808 0.000510405 -0.001802204 -0.004342658 -0.003941664 -0.002285348 0.002794838 -0.002101837 -0.002193596 0.002837695 0.005880061 0.001296346 0.004218386 0.002820589 0.004058236 -0.002965725 -0.001276533 0.005393734 0.001164880 0.001616653 -0.002299701 -0.000397980 -0.001921797 0.000917344 0.001978342 -0.002691773 -0.000545748 -0.001970373 -0.002319898 -0.002453126 0.003322646 0.007190428 0.004043514 0.003516161 0.007736697 -0.004410837 -0.002883370 0.007696659 0.064409914 0.009074993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.383044296972 -922.383096985230 -0.000052688258 -922.383136469812 -0.000039484582 -922.383137094074 -0.000000624262 -922.383136955161 0.000000138913 -922.383137297445 -0.000000342283 -922.383137328502 -0.000000031057 -922.383137329305 -0.000000000804 -922.383137329545 -0.000000000240 -922.383137329534 0.000000000011 -922.383137330 10 9.177355882923e+02 -5.235850178671e+03 1.852499634755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -18.796590 -18.795984 -18.754138 -10.024674 -9.968341 -9.959839 -9.954409 -9.913251 -9.911714 -9.910755 -9.910693 -9.906793 -9.904842 -9.904703 -9.903972 -9.903816 -9.903538 -9.902347 -9.902132 -9.901074 -9.900919 -0.996824 -0.971531 -0.921120 -0.782664 -0.775766 -0.735329 -0.701908 -0.685407 -0.679425 -0.671370 -0.665950 -0.638238 -0.607995 -0.565044 -0.549181 -0.543378 -0.532791 -0.515119 -0.498805 -0.480751 -0.455719 -0.452063 -0.431671 -0.424720 -0.416349 -0.414903 -0.408459 -0.406652 -0.401603 -0.395360 -0.382098 -0.379517 -0.372151 -0.368970 -0.363937 -0.358926 -0.352233 -0.341438 -0.339962 -0.332143 -0.320182 -0.316163 -0.309375 -0.302965 -0.296442 -0.290306 -0.288125 -0.279661 -0.276275 -0.251487 -0.230616 -0.223724 -0.222321 -0.215129 -0.195421 -0.043836 -0.040472 -0.036291 -0.034921 -0.033652 0.040572 0.060899 0.078576 0.087716 0.091595 0.093027 0.098687 0.100352 0.113071 0.117558 0.124711 0.131437 0.134513 0.139552 0.140401 0.147478 0.152773 0.155724 0.157969 0.163570 0.164767 0.165795 0.171644 0.173181 0.180028 0.181735 0.190234 0.197299 0.199892 0.201806 0.208345 0.224113 0.227653 0.228782 0.241883 0.247069 0.260825 0.261066 0.264921 0.269870 0.276633 0.285947 0.289507 0.290043 0.294224 0.299133 0.311273 0.314499 0.320528 0.323215 0.329110 0.337467 0.342655 0.350584 0.355058 0.357688 0.368396 0.369938 0.374943 0.378827 0.387696 0.392917 0.393132 0.399867 0.402856 0.406209 0.416653 0.422556 0.426725 0.432670 0.436235 0.444658 0.450610 0.455964 0.464579 0.475389 0.483515 0.489710 0.499679 0.518227 0.518778 0.532105 0.543073 0.572568 0.579603 0.581955 0.592463 0.611548 0.622982 0.629738 0.631670 0.639644 0.655206 0.661687 0.671488 0.711651 0.729502 0.746260 0.753436 0.759102 0.766571 0.771996 0.786972 0.806707 0.820578 0.844473 0.864349 0.877950 0.885648 0.904370 0.915602 0.918058 0.925563 0.935504 0.960638 0.966358 0.976142 1.001536 1.030305 1.039538 1.041475 1.050391 1.058700 1.062873 1.072528 1.086007 1.090468 1.100098 1.112269 1.120983 1.148602 1.158371 1.178913 1.204527 1.225339 1.242130 1.265367 1.278156 1.303639 1.323491 1.331281 1.374099 1.451476 1.492424 1.509236 1.664439 1.742761 1.787066 22.293771 22.343247 22.376166 22.508226 22.519970 22.540478 22.555621 22.575510 22.587559 22.612896 22.633717 22.657427 22.677618 22.678401 22.685720 22.723222 22.777471 22.787012 41.522303 41.534787 41.556155 29.115681 29.116456 29.117196 15.958325 15.957128 15.958473 15.958330 15.955669 15.954210 15.954100 15.954908 15.954632 15.956041 15.955867 15.954321 15.954928 15.956344 15.954925 15.955035 15.956774 15.956445 2.481076 2.540471 2.801224 1.528048 1.480591 1.508914 1.569466 1.589340 1.612561 1.602702 1.578100 1.633218 1.653477 1.423591 1.541314 1.435520 1.678092 1.402806 1.529820 1.458330 1.056010 1.320068 1.514439 1.436155 1.169220 1.210094 1.552545 1.285689 1.327608 1.455131 1.244353 1.434429 1.221042 1.218177 1.294694 1.412312 1.295286 1.364279 1.262187 1.363905 1.533871 1.535275 1.100855 1.382852 1.696107 1.525320 1.548441 1.810852 1.693349 2.318328 1.202496 1.147144 2.218671 1.356719 1.755443 1.567330 1.967557 1.420961 1.595364 1.633580 1.891832 2.139327 1.179720 1.214747 1.239601 1.447701 1.275998 1.474467 1.244193 1.248177 1.427969 1.164045 1.258918 1.193027 1.145394 1.420622 1.413168 1.361206 1.365970 1.280832 1.190232 1.360700 1.342190 1.300792 1.294065 1.356510 1.582079 1.461475 1.470925 1.766867 1.477599 1.241406 1.116695 1.157501 1.307495 1.194769 1.230452 1.345991 1.165563 1.548364 1.267654 1.627191 1.429813 1.640614 1.366599 1.768974 1.588322 1.731364 1.532208 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57.397048 57.389469 57.382133 57.388922 57.398328 57.381579 57.383078 105.848296 105.844065 105.841492 9.177355882923D+02 PT8462.300S 2018-01-24T01:26:51.000+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 O O O 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 -0.276865 -0.256851 -0.220150 -0.211491 -0.442172 -0.579110 0.505191 0.518989 -0.415884 -0.377739 -0.424652 -0.420104 -0.372984 -0.377161 0.323695 0.289029 -0.231739 -0.233465 -0.249057 -0.781195 -0.540419 0.254914 0.239091 0.233588 0.232539 0.207559 0.243572 0.255268 0.242589 0.240048 0.257238 0.245699 0.226222 0.226615 0.230805 0.247346 0.255806 0.244424 0.245222 0.222307 0.223281 0.00000 -9.95984 -9.95441 -9.91325 -9.91171 -9.91076 -9.91069 -9.90679 -9.90484 -9.90470 -9.90397 -9.90382 -9.90354 -9.90235 -9.90213 -9.90107 -9.90092 -0.99682 -0.97153 -0.92112 -0.78266 -0.77577 -0.73533 -0.70191 -0.68541 -0.67943 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85921 0.95467 0.90513 1.15287 1.06389 1.18267 0.34668 0.27771 0.38618 1.13233 0.85936 0.94569 0.90140 1.19373 1.07860 1.15634 0.39248 0.26327 0.33959 1.13253 0.85917 0.97441 0.86220 1.11365 1.20639 1.05742 0.39570 0.42253 0.23407 1.17446 0.81388 0.73978 0.65710 0.88510 0.78370 0.87331 0.06869 0.03081 0.16474 1.17429 0.81414 0.72384 0.65567 0.85548 0.90682 0.90049 0.10812 0.17797 0.16453 1.17425 0.81416 0.71934 0.70781 0.87388 0.90953 0.89520 0.09595 0.20530 0.16782 1.17434 0.81399 0.75098 0.39880 0.85854 0.85839 0.88817 0.00251 -0.04887 -0.21752 1.17443 0.81396 0.75738 0.39673 0.90002 0.86532 0.80551 -0.16241 -0.11148 0.05586 1.17441 0.81402 0.75501 0.55712 0.83988 0.87323 0.89426 0.13386 0.15986 0.19162 1.17438 0.81396 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5220 1.7495 2.8855 3.4146 -121.4917 -112.5916 -122.2468 -9.2534 -8.8917 4.5595 -2.7150 6.1851 -3.4701 -9.2534 -8.8917 4.5595 53.8950 31.2102 -10.7741 -30.7361 21.5746 39.9353 -14.4299 13.7033 58.8058 14.8856 -7417.7956 -3153.4434 -643.4444 -12.1920 -54.3356 -8.9468 -102.5721 -26.1277 -84.3287 -1707.8244 -1409.5037 -691.7240 112.5795 -175.7510 12.2079 0 -922.3831373 7.993E-9 1.817E-5 -2.0185206,4.5984897,-2.5799691,-6.8796533,-6.6107889,3.3898524 C01 [X(C18H20O3)] 0.2053598 0.6883025 1.1352457 @ -0.000071090 -0.000075043 -0.000027734 0.000030958 -0.000022527 0.000006589 -0.000020663 0.000003946 -0.000024531 0.000016406 0.000040426 -0.000006252 -0.000004414 0.000013803 -0.000035310 -0.000016052 -0.000027442 0.000024348 0.000001856 -0.000001784 0.000005319 0.000013943 0.000001743 -0.000003008 -0.000012729 0.000012091 -0.000001895 0.000005934 -0.000009810 0.000007590 -0.000007214 0.000003558 -0.000004315 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0.000004228 0.000000956 0.000001743 0.000011824 0.000000811 0.000000984 0.000005605 0.000001853 -0.000001510 0.000007361 264.19079999999985 AuxInfo=1/0/N:20,21,19,17,18,11,12,6,9,10,13,14,5,16,8,7,15,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s7;s8;s8;s9;s10;s2s13s14;s1s3;s11;s12;s17s18;s16;s2;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000244786 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:20,21,19,17,18,11,12,6,9,10,13,14,5,16,8,7,15,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s7;s8;s8;s9;s10;s2s13s14;s1s3;s11;s12;s17s18;s16;s2;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13370.inp" -scrdir="/scratch/" chk=000244786-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 000244786 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000074 0.081871 0.027063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.582624e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.2318296614 250 584 250 76 76 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 41 41 41 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 0 264.19079999999985 AuxInfo=1/0/N:20,21,19,17,18,11,12,6,9,10,13,14,5,16,8,7,15,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s7;s8;s8;s9;s10;s2s13s14;s1s3;s11;s12;s17s18;s16;s2;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426296 0.000000 2.338087 6.703707 0.000000 1.522206 5.763047 2.790665 0.000000 2.419850 6.621243 4.143198 1.536073 0.000000 3.839674 6.702071 5.147405 2.565263 1.554042 0.000000 2.478961 4.244730 3.372098 1.519471 2.593602 3.179941 0.000000 4.964052 7.851449 6.500754 3.915600 2.547880 1.521934 4.565521 0.000000 3.434591 3.684006 3.362345 2.545118 3.799405 4.100320 1.420858 5.574481 0.000000 3.216239 3.760016 4.570596 2.565660 3.088077 3.631145 1.415515 4.731563 2.434753 0.000000 5.769716 7.823356 7.513047 4.775021 3.434922 2.556977 5.109190 1.418796 6.174698 4.881512 0.000000 5.607931 9.182431 7.013779 4.726695 3.346511 2.558620 5.655844 1.419179 6.623258 5.987791 2.436999 0.000000 4.637161 2.384006 4.541922 3.845953 4.973939 5.134467 2.462064 6.522583 1.405766 2.819051 6.901825 7.691740 0.000000 4.481572 2.497424 5.507830 3.866440 4.457235 4.773070 2.465856 5.820307 2.824961 1.411803 5.770916 7.154954 2.455720 0.000000 5.067328 1.402632 5.494159 4.364478 5.241965 5.418767 2.845214 6.630294 2.442503 2.442908 6.724898 7.928306 1.417552 1.418163 0.000000 1.398685 6.792263 1.253249 2.484655 3.657829 4.942931 3.222809 6.164199 3.680466 4.164063 7.073988 6.700303 4.849723 5.233125 5.520805 0.000000 6.960299 9.106419 8.781708 6.083852 4.655399 3.860042 6.494689 2.464589 7.586293 6.200054 1.413523 2.819903 8.298587 7.049423 8.058491 8.281840 0.000000 6.826103 10.299940 8.357025 6.045471 4.590008 3.860644 6.933582 2.464384 7.956074 7.105664 2.819731 1.412959 8.967422 8.223357 9.089000 7.963834 2.443217 0.000000 7.427805 10.270957 9.160259 6.630289 5.134534 4.374561 7.297469 2.853082 8.380962 7.201016 2.450351 2.450351 9.239636 8.182278 9.151124 8.681279 1.414096 1.414491 0.000000 2.393731 7.687640 2.468075 3.810361 4.760753 6.192212 4.464486 7.266922 4.982794 5.124424 8.092289 7.733597 5.992552 6.114478 6.498964 1.514253 9.205554 8.890776 9.571133 0.000000 7.225119 1.464944 7.826477 6.645229 7.304726 7.395236 5.149879 8.361830 4.894431 4.300609 8.095096 9.750669 3.726227 2.889813 2.453267 7.736332 9.263742 10.743782 10.530277 8.497378 0.000000 2.122252 6.187331 2.383939 1.106495 2.185147 2.818778 2.154904 4.235256 2.613028 3.451875 5.296798 4.851185 4.013718 4.615146 4.834821 2.549003 6.593868 6.240150 6.999923 4.025436 7.232968 0.000000 2.681102 6.535739 4.771862 2.182391 1.105672 2.188488 2.846728 2.763365 4.223731 2.819914 3.217776 3.701834 5.220497 4.164452 5.198028 4.064701 4.361746 4.730776 5.008958 4.933952 7.013356 3.102169 0.000000 2.560943 7.659261 4.207763 2.158495 1.105881 2.188208 3.512420 2.799645 4.638238 4.103372 3.867088 3.117599 5.905400 5.498871 6.266775 3.662391 4.883110 4.312034 5.070733 4.620429 8.366450 2.511858 1.771875 0.000000 4.177664 5.785540 5.398943 2.777554 2.180777 1.105783 2.815243 2.167012 3.611891 3.067187 2.686982 3.430107 4.419002 3.990570 4.579146 5.261622 4.084957 4.608657 4.874312 6.552757 6.444427 3.125223 2.552090 3.093935 0.000000 4.119292 7.083163 4.949727 2.793346 2.178811 1.108181 3.534426 2.169150 4.153784 4.308680 3.399860 2.732177 5.274214 5.405932 5.816037 4.985058 4.588935 4.116918 4.879624 6.337431 7.939283 2.591554 3.093572 2.516009 1.779037 0.000000 3.577942 4.551258 2.849314 2.735612 4.082192 4.348526 2.176512 5.868865 1.095596 3.427337 6.668884 6.745320 2.168056 3.920346 3.434455 3.514860 8.069303 8.132215 8.720587 4.905377 5.856929 2.349373 4.727994 4.738570 4.043699 4.127650 0.000000 3.216025 4.653030 5.034296 2.784100 2.829754 3.531860 2.179510 4.357107 3.433324 1.096033 4.357117 5.591643 3.914986 2.163582 3.429886 4.389902 5.571450 6.584104 6.579914 5.178343 4.947606 3.830347 2.191622 3.772229 3.140602 4.405346 4.339851 0.000000 5.700586 6.932683 7.458046 4.669847 3.540898 2.756716 4.679906 2.177283 5.715919 4.219077 1.097563 3.432389 6.261933 4.928156 5.916711 7.016616 2.177897 3.917265 3.442875 8.039601 7.101781 5.307751 3.166397 4.230147 2.464126 3.711280 6.355089 3.722193 0.000000 5.406007 9.447298 6.535863 4.582509 3.387604 2.760898 5.691776 2.178673 6.550957 6.263333 3.433001 1.097612 7.730841 7.494386 8.150800 6.330409 3.917488 2.176481 3.442356 7.384465 10.152866 4.486629 3.999429 2.928010 3.765539 2.547835 6.498710 5.978140 4.340870 0.000000 5.498652 2.563138 4.997352 4.730674 5.920754 5.991790 3.460605 7.402865 2.186620 3.912901 7.826687 8.526890 1.094046 3.437805 2.166844 5.508302 9.223189 9.825318 10.140710 6.638534 4.024948 4.709730 6.254471 6.806774 5.276027 5.989586 2.519947 5.008736 7.201056 8.501552 0.000000 5.239659 2.787908 6.473244 4.735749 5.112590 5.412279 3.449185 6.255474 3.918942 2.171144 5.967603 7.626641 3.454151 1.094095 2.193295 6.075395 7.127453 8.567722 8.354017 6.810194 2.585740 5.577724 4.615972 6.144064 4.612360 6.169928 5.014267 2.477928 5.024283 8.088713 4.348330 0.000000 7.702475 9.304404 9.603533 6.853941 5.478984 4.733930 7.098157 3.454050 8.190913 6.609806 2.178161 3.916049 8.765862 7.303216 8.363776 9.059221 1.096169 3.438108 2.179467 9.935783 9.295442 7.448890 5.037391 5.798713 4.779980 5.531668 8.772456 5.934032 2.504875 5.013627 9.698305 7.222559 0.000000 7.485829 11.303856 8.904065 6.793357 5.379999 4.734932 7.801892 3.453859 8.793044 8.070050 3.915827 2.177565 9.868449 9.232137 10.069222 8.537009 3.437947 1.096117 2.179701 9.412071 11.793373 6.885676 5.598576 4.927901 5.563161 4.826106 8.875389 7.557103 5.013350 2.502777 10.698801 9.611362 4.346117 0.000000 8.440594 11.254417 10.210210 7.700200 6.191284 5.470356 8.368708 3.948900 9.466423 8.216422 3.444542 3.444361 10.302802 9.164499 10.166285 9.698612 2.182292 2.182545 1.095821 10.529178 11.443442 8.078479 6.011106 6.075857 5.950282 5.955880 9.816117 7.548084 4.348937 4.347932 11.207421 9.268367 2.514001 2.514088 0.000000 2.833865 7.203252 3.033176 4.199898 5.221937 6.651683 4.505948 7.753714 4.975190 4.944036 8.435598 8.371072 5.770796 5.745205 6.120871 2.147577 9.575372 9.518142 10.074561 1.105463 7.917255 4.575538 5.230226 5.266968 6.859668 6.908059 5.062591 5.026899 8.247939 8.130414 6.411166 6.351994 10.216092 10.120519 11.033880 0.000000 2.520219 8.311573 3.282622 4.024487 4.637207 6.148638 4.869687 7.032135 5.629879 5.387551 7.818408 7.396682 6.691796 6.490664 7.074450 2.167744 8.815845 8.442888 9.103162 1.101434 9.011807 4.368009 4.684838 4.330462 6.627006 6.386101 5.635242 5.216809 7.849068 7.083854 7.437576 7.089557 9.537562 8.917083 10.003037 1.782606 0.000000 3.310914 8.410599 2.650400 4.611706 5.616197 6.982576 5.297596 8.085165 5.618327 6.085773 9.004154 8.448772 6.622883 7.029465 7.269393 2.151490 10.115274 9.622636 10.400399 1.100192 9.304449 4.606181 5.907806 5.382539 7.383376 6.990451 5.359122 6.220878 9.001645 7.985733 7.138510 7.774826 10.891739 10.066452 11.356168 1.791003 1.810189 0.000000 8.225592 2.048064 8.658840 7.640216 8.349742 8.385655 6.128630 9.362100 5.715739 5.366429 9.084682 10.750565 4.431762 3.961934 3.328475 8.649785 10.237195 11.743858 11.516325 9.397372 1.099776 8.160815 8.095412 9.413301 7.407396 8.875281 6.599232 6.043989 8.080449 11.143306 4.489516 3.679674 10.236341 12.794473 12.418906 8.782023 9.967566 10.151569 0.000000 7.358070 2.133936 8.186564 6.644767 7.084642 7.016168 5.203012 7.831016 5.128113 4.226735 7.418037 9.242632 4.098941 2.877522 2.779446 8.041326 8.510915 10.144196 9.822656 8.874601 1.107504 7.279944 6.735825 8.173498 6.015113 7.628869 6.134030 4.741951 6.380029 9.740105 4.527167 2.382117 8.460378 11.215204 10.691941 8.373429 9.291845 9.746867 1.804526 0.000000 6.999541 2.133994 7.733038 6.639666 7.307446 7.608598 5.202094 8.555687 5.123372 4.226578 8.276659 9.932035 4.094321 2.876529 2.777553 7.502372 9.421614 10.907715 10.682818 8.086536 1.107484 7.331487 6.903151 8.324084 6.745256 8.231955 6.121230 4.739214 7.293992 10.339670 4.519528 2.379936 9.440674 11.952842 11.583524 7.406150 8.556585 8.918102 1.804612 1.809906 0.000000 C18H20O3 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 0 264.19079999999985 AuxInfo=1/0/N:20,21,19,17,18,11,12,6,9,10,13,14,5,16,8,7,15,4,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s7;s8;s8;s9;s10;s2s13s14;s1s3;s11;s12;s17s18;s16;s2;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3367576 0.1619989 0.1187179 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= 13861 NPrTT= 70626 LenC2= 11729 LenP2D= 36732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.37D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 41 MxSgA2= 41. 1 Closed 1 0 1 -922.012601753392 -922.026914026754 -0.014312273362 -922.214714112884 -0.187800086130 -921.666161254183 0.548552858701 -922.337259842366 -0.671098588183 -922.379833660938 -0.042573818572 -922.383126187844 -0.003292526906 -922.383258718632 -0.000132530789 -922.383270260265 -0.000011541633 -922.383018216603 0.000252043663 -922.383019547593 -0.000001330990 -922.383018853047 0.000000694546 -922.383019962401 -0.000001109354 -922.383020012509 -0.000000050108 -922.383020014956 -0.000000002447 -922.383020015248 -0.000000000292 -922.383020015218 0.000000000030 -922.383020015245 -0.000000000027 -922.383020015 18 9.177362190215e+02 -5.235850994815e+03 1.852499926117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129611. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.65D+02 7.36D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.06D+02 1.78D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 4.56D-01 4.56D-02. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.56D-04 1.36D-03. 81 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.27D-08 1.24D-05. 5 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.51D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 7.60D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 581 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.497 20.024 215.211 -16.147 25.709 151.457 391.547 52.954 370.440 -58.794 84.101 309.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3596.900S 2018-01-24T01:42:06.000+01:00 -18.79656 -18.79600 -18.75411 -10.02464 -9.96834 -9.95984 -9.95442 -9.91325 -9.91170 -9.91075 -9.91068 -9.90678 -9.90485 -9.90470 -9.90397 -9.90381 -9.90354 -9.90235 -9.90214 -9.90107 -9.90092 -0.99681 -0.97154 -0.92110 -0.78263 -0.77576 -0.73532 -0.70191 -0.68541 -0.67943 -0.67138 -0.66595 -0.63824 -0.60800 -0.56504 -0.54918 -0.54338 -0.53279 -0.51512 -0.49878 -0.48074 -0.45571 -0.45206 -0.43166 -0.42472 -0.41636 -0.41490 -0.40845 -0.40664 -0.40160 -0.39536 -0.38211 -0.37952 -0.37216 -0.36898 -0.36394 -0.35892 -0.35223 -0.34144 -0.33997 -0.33214 -0.32018 -0.31616 -0.30938 -0.30296 -0.29644 -0.29031 -0.28813 -0.27967 -0.27628 -0.25147 -0.23062 -0.22373 -0.22231 -0.21513 -0.19543 -0.04384 -0.04046 -0.03629 -0.03492 -0.03365 0.04057 0.06090 0.07858 0.08772 0.09161 0.09303 0.09869 0.10035 0.11307 0.11757 0.12471 0.13143 0.13451 0.13955 0.14040 0.14747 0.15277 0.15574 0.15797 0.16357 0.16476 0.16582 0.17167 0.17317 0.18003 0.18173 0.19024 0.19731 0.19988 0.20183 0.20835 0.22411 0.22763 0.22877 0.24195 0.24707 0.26082 0.26106 0.26493 0.26987 0.27666 0.28594 0.28945 0.29005 0.29421 0.29911 0.31128 0.31448 0.32052 0.32324 0.32910 0.33750 0.34269 0.35058 0.35507 0.35774 0.36841 0.36994 0.37496 0.37884 0.38771 0.39294 0.39318 0.39992 0.40287 0.40618 0.41667 0.42255 0.42679 0.43268 0.43626 0.44468 0.45063 0.45598 0.46459 0.47540 0.48351 0.48973 0.49969 0.51818 0.51883 0.53210 0.54307 0.57258 0.57960 0.58198 0.59248 0.61157 0.62298 0.62974 0.63169 0.63966 0.65516 0.66171 0.67141 0.71171 0.72953 0.74625 0.75341 0.75911 0.76659 0.77199 0.78695 0.80669 0.82058 0.84447 0.86433 0.87795 0.88567 0.90437 0.91561 0.91806 0.92556 0.93547 0.96063 0.96635 0.97615 1.00153 1.03027 1.03950 1.04148 1.05037 1.05870 1.06288 1.07251 1.08601 1.09046 1.10008 1.11225 1.12097 1.14856 1.15838 1.17892 1.20451 1.22534 1.24214 1.26535 1.27815 1.30364 1.32350 1.33126 1.37409 1.45148 1.49243 1.50923 1.66445 1.74275 1.78704 22.29378 22.34325 22.37619 22.50821 22.51997 22.54048 22.55562 22.57552 22.58756 22.61290 22.63372 22.65743 22.67762 22.67840 22.68572 22.72323 22.77747 22.78702 41.52233 41.53481 41.55614 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 O O O 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 -0.261523 -0.262789 -0.258231 -0.192179 -0.481139 -0.563357 0.520609 0.504736 -0.393432 -0.397238 -0.416957 -0.402137 -0.359213 -0.366402 0.316563 0.305135 -0.226048 -0.230792 -0.243548 -0.757678 -0.537779 0.246177 0.232243 0.235887 0.230631 0.208437 0.260244 0.233752 0.231629 0.231521 0.251953 0.239382 0.222564 0.223337 0.227053 0.249246 0.246732 0.243398 0.246830 0.220814 0.221570 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 21 O O O C C C C C C C C C C C C C C C C C C -0.261523 -0.262789 -0.258231 0.053998 -0.013009 -0.124290 0.520609 0.504736 -0.133188 -0.163486 -0.185327 -0.170616 -0.107260 -0.127020 0.316563 0.305135 -0.003484 -0.007456 -0.016495 -0.018302 0.151435 0.00000 1.58695856e-01 -7.75148371e-01 -1.08588126e+00 2.40496570e+02 2.00235181e+01 2.15210601e+02 -1.61468223e+01 2.57090029e+01 1.51457253e+02 -14.7064 -4.5648 0.0002 0.0004 0.0008 4.1174 15.6270 20.7578 26.3271 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7344 20.5825 26.3185 35.9732 48.2679 50.4518 60.9405 71.6884 89.8446 111.8303 145.7965 171.3923 210.8609 220.1695 231.4281 259.3506 271.7813 302.7570 340.2639 348.8001 403.8549 414.9765 416.8117 463.3953 486.4297 515.6586 530.3006 548.8897 565.6239 582.5790 617.6824 630.3855 634.7003 702.0188 706.1887 740.0741 759.2908 784.2502 801.2923 813.8786 820.6595 830.3558 853.5878 858.8765 896.4948 918.0363 947.2131 968.3159 975.3264 986.0773 990.0655 992.0623 993.0808 997.3415 1009.5145 1025.7745 1035.8779 1042.0375 1066.3804 1092.0768 1111.4092 1114.9051 1155.2957 1161.9282 1171.6430 1179.4783 1186.7765 1200.7239 1211.7769 1218.2015 1233.9529 1264.2479 1269.0989 1303.0956 1311.2176 1327.8438 1340.2161 1343.5465 1381.1632 1382.4122 1398.0428 1423.3594 1436.4623 1440.0618 1452.8282 1455.7241 1467.1840 1471.9070 1475.9186 1484.5142 1491.1261 1503.1294 1582.7658 1593.0646 1614.5094 1621.3298 1640.2026 2960.0043 2983.7191 3003.8251 3005.1673 3023.6170 3040.3681 3047.8449 3068.4227 3098.6385 3113.4244 3113.6613 3126.1137 3130.0505 3130.7311 3139.5886 3142.1557 3142.4938 3160.5484 3161.4139 3170.1808 4.2852 4.3240 3.5558 5.4559 3.3836 2.1839 1.7240 2.8468 3.5110 5.0790 4.4670 3.5317 2.2410 4.3282 1.8804 2.8019 3.2488 3.7675 3.0541 3.6239 2.8203 2.9446 4.2063 4.1324 3.5252 3.5680 3.3813 3.0499 3.9733 3.9071 6.3624 6.8680 4.1075 2.6585 1.7805 3.7857 2.1015 2.2586 3.2899 1.4576 2.2035 1.8183 1.2570 2.8242 5.6359 1.5155 1.4123 1.3767 1.3876 6.8495 6.2459 1.8601 1.3176 2.7150 1.8512 2.3546 3.5497 1.6665 1.9063 1.7778 1.2602 1.3408 1.3622 1.3574 1.0526 1.3077 1.1183 3.0463 2.0600 2.4377 3.3600 1.2840 1.2371 1.3809 1.3079 1.2614 2.0247 1.4640 1.2518 7.3831 3.3736 2.5505 1.1775 2.1700 1.0595 1.0527 1.0502 1.0717 1.1543 2.1170 1.1020 2.4521 6.8123 6.0347 6.1852 6.2763 9.5809 1.0330 1.0612 1.0608 1.0378 1.0852 1.0981 1.1040 1.1032 1.0948 1.0873 1.0867 1.0985 1.0891 1.0906 1.1022 1.0957 1.0892 1.0945 1.1014 1.0962 0.0005 0.0011 0.0015 0.0042 0.0046 0.0033 0.0038 0.0086 0.0167 0.0374 0.0559 0.0611 0.0587 0.1236 0.0593 0.1110 0.1414 0.2035 0.2083 0.2598 0.2710 0.2988 0.4306 0.5228 0.4914 0.5590 0.5603 0.5414 0.7489 0.7813 1.4302 1.6080 0.9749 0.7719 0.5232 1.2216 0.7138 0.8184 1.2446 0.5689 0.8744 0.7387 0.5396 1.2275 2.6687 0.7525 0.7466 0.7605 0.7777 3.9240 3.6072 1.0786 0.7656 1.5911 1.1116 1.4597 2.2442 1.0662 1.2772 1.2493 0.9172 0.9820 1.0712 1.0797 0.8514 1.0718 0.9280 2.5876 1.7822 2.1314 3.0143 1.2091 1.1739 1.3816 1.3248 1.3104 2.1427 1.5570 1.4070 8.3131 3.8850 3.0444 1.4315 2.6514 1.3176 1.3143 1.3319 1.3680 1.4815 2.7487 1.4436 3.2643 10.0549 9.0234 9.4992 9.7206 15.1863 5.3325 5.5664 5.6394 5.5222 5.8456 5.9804 6.0423 6.1198 6.1932 6.2098 6.2074 6.3253 6.2867 6.2979 6.4011 6.3739 6.3372 6.4417 6.4859 6.4912 0.1261 0.0585 0.9589 0.2798 1.1817 1.5028 0.2978 2.1459 2.1533 3.8156 2.5778 4.1797 4.0291 1.7583 3.2612 2.4357 1.6763 3.5208 0.4142 0.8988 0.0007 0.2351 6.9667 2.4386 6.8023 11.9586 30.9346 10.9962 13.6674 12.1943 0.0481 1.5106 6.5497 3.1002 54.0351 6.2704 25.6931 1.7023 43.9133 21.5672 14.8049 29.5084 0.4817 24.5369 136.6447 4.3861 1.7878 0.7258 0.0187 46.3561 0.2708 81.2128 0.1742 7.6294 2.0248 4.8297 7.4124 8.0110 9.2986 7.1902 0.2232 12.0400 5.7609 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