Gaussian 09 GINC-KIMIK2076 CBGUSER 000220894 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.1449999999998 0 1 AuxInfo=1/0/N:21,22,15,16,19,20,9,10,11,12,13,14,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:44OOOOO1O1O1O1CCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s1s5s9;s2s6s10;s11;s12;s3s7s11;s4s8s12;s3;s4;s19;s20;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2573.inp" -scrdir="/scratch/" chk=000220894.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 000220894 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 11 13 12 14 17 19 18 20 13 14 17 18 10 13 23 24 14 25 26 15 17 27 16 18 28 29 30 31 32 33 34 21 35 36 22 37 38 39 40 41 42 43 44 1.4555 1.3849 1.4555 1.3849 1.3731 1.4656 1.3731 1.4656 1.2066 1.2066 1.2036 1.2036 1.5262 1.5002 1.1191 1.1159 1.5002 1.1159 1.1191 1.514 1.5348 1.118 1.514 1.5348 1.118 1.0985 1.1004 1.1006 1.0985 1.1004 1.1006 1.5132 1.1044 1.1053 1.5132 1.1044 1.1053 1.1011 1.098 1.0964 1.1011 1.098 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 17 18 10 10 10 13 13 23 9 9 9 14 14 25 1 1 1 15 15 17 2 2 2 16 16 18 1 1 5 2 2 6 11 11 11 29 29 30 12 12 12 32 32 33 3 3 7 4 4 8 3 3 3 21 21 35 4 4 4 22 22 37 19 19 19 39 39 40 20 20 20 42 42 43 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 14 19 20 13 23 24 23 24 24 14 25 26 25 26 26 15 17 27 17 27 27 16 18 28 18 28 28 5 9 9 6 10 10 29 30 31 30 31 31 32 33 34 33 34 34 7 11 11 8 12 12 21 35 36 35 36 36 22 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.0179 118.0178 118.0797 118.0798 110.9077 111.0437 111.0291 109.3257 110.1461 104.184 110.9066 111.029 111.0431 110.1493 109.324 104.1844 104.7619 106.5703 109.5982 112.1577 113.6118 109.7721 104.7598 106.5753 109.5964 112.1559 113.612 109.7727 121.5778 108.0046 130.3967 121.5775 108.0048 130.3967 111.2702 111.0026 111.5268 108.1862 106.7318 107.9357 111.2695 111.0022 111.5272 108.1868 106.7316 107.936 123.1346 107.606 129.2577 123.1346 107.6053 129.2585 109.761 108.4249 100.6283 112.7896 113.4087 111.048 109.7623 108.4241 100.6278 112.7897 113.4084 111.0481 111.2746 111.6589 111.5273 106.9883 107.3936 107.7627 111.2746 111.6588 111.5274 106.9881 107.3939 107.7626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 14 14 14 12 12 19 19 17 17 17 20 20 18 18 18 13 13 13 23 23 23 24 24 24 10 10 23 23 24 24 9 9 25 25 26 26 1 1 1 17 17 17 27 27 27 1 1 15 15 27 27 2 2 2 18 18 18 28 28 28 2 2 16 16 28 28 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 13 13 12 12 12 14 14 17 17 19 19 19 18 18 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 17 27 5 9 16 18 28 6 10 7 11 21 35 36 8 12 22 37 38 14 25 26 14 25 26 14 25 26 1 5 1 5 1 5 2 6 2 6 2 6 29 30 31 29 30 31 29 30 31 3 7 3 7 3 7 32 33 34 32 33 34 32 33 34 4 8 4 8 4 8 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 152.7236 -88.2421 30.4814 -4.5177 176.9815 152.7617 -88.2046 30.5214 -4.5249 176.9772 2.4337 -177.1415 76.901 -46.7069 -163.3018 2.4369 -177.1402 76.8889 -46.7195 -163.314 -154.8997 82.2864 -33.13 -33.1267 -155.9406 88.643 82.2897 -40.5242 -155.9406 -165.6226 16.0545 71.6041 -106.7188 -42.3026 139.3745 -165.5433 16.1371 -42.2219 139.4586 71.6861 -106.6334 -69.4285 170.0271 49.627 175.3735 54.829 -65.571 50.1588 -70.3857 169.2143 -177.5714 2.888 -63.4789 116.9806 63.8189 -115.7216 -69.4102 170.0453 49.6448 175.3879 54.8433 -65.5572 50.1737 -70.3709 169.2286 -177.5818 2.8756 -63.4897 116.9677 63.8075 -115.7351 -68.7257 50.7457 171.3771 52.2862 171.7575 -67.611 179.6152 -60.9134 59.718 -68.7318 50.7393 171.3706 52.2802 171.7512 -67.6175 179.6091 -60.9198 59.7115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 11432 LenP2D= 34710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.21D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00107 0.00210 0.00328 0.00403 0.00580 0.00583 0.00590 0.00762 0.00792 0.00833 0.01111 0.01223 0.02040 0.02100 0.02694 0.02941 0.03747 0.03852 0.04133 0.04173 0.04602 0.04949 0.05039 0.05105 0.05150 0.05179 0.05406 0.05416 0.05547 0.05607 0.05683 0.05701 0.05794 0.05809 0.05838 0.05851 0.05856 0.05886 0.05907 0.06095 0.08069 0.08202 0.09302 0.09417 0.11587 0.11613 0.12849 0.13208 0.13737 0.13754 0.15170 0.15676 0.15991 0.16001 0.16002 0.16004 0.16008 0.16020 0.16030 0.16036 0.16048 0.16174 0.16651 0.17723 0.18950 0.19925 0.21825 0.21902 0.22047 0.22258 0.24126 0.24893 0.24984 0.24994 0.24999 0.25030 0.25058 0.25107 0.25180 0.25661 0.27644 0.28552 0.29285 0.29717 0.30568 0.30989 0.31043 0.31163 0.31588 0.31660 0.31669 0.31797 0.31901 0.31996 0.32048 0.32372 0.32631 0.33106 0.33122 0.33212 0.33294 0.33568 0.33571 0.33628 0.33642 0.33664 0.33764 0.33856 0.33867 0.33910 0.34070 0.34096 0.34217 0.35684 0.36288 0.37437 0.38020 0.47850 0.48275 0.50255 0.50425 0.86433 1.01628 1.02463 1.03091 RFO step: Lambda=-6.54648870D-09. 1 2 0.00131418 0.00000069 0.00000021 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.80118 2.64837 2.80200 2.64823 2.62903 2.83411 2.62880 2.83420 2.36616 2.36642 2.35749 2.35769 2.90783 2.86313 2.09424 2.08417 2.86305 2.08377 2.09423 2.89852 2.90790 2.08761 2.89823 2.90777 2.08751 2.08379 2.08392 2.08444 2.08376 2.08406 2.08445 2.89192 2.08670 2.08158 2.89202 2.08685 2.08152 2.08354 2.08502 2.08990 2.08340 2.08504 2.08990 2.02353 2.02233 2.03344 2.03276 1.95146 1.90902 1.95302 1.89129 1.90544 1.84991 1.95028 1.95364 1.90749 1.90651 1.89172 1.85059 1.85783 1.91062 1.90869 1.95593 1.94931 1.88114 1.85754 1.91120 1.90863 1.95519 1.94956 1.88142 2.14316 1.92760 2.21193 2.14235 1.92936 2.21102 1.91570 1.91572 1.93042 1.90187 1.89497 1.90479 1.91588 1.91560 1.93052 1.90160 1.89512 1.90475 2.17742 1.89451 2.21079 2.17742 1.89474 2.21050 1.92612 1.89193 1.80646 1.94639 1.96139 1.92560 1.92635 1.89173 1.80625 1.94631 1.96163 1.92560 1.93404 1.93638 1.91306 1.89876 1.88987 1.89059 1.93371 1.93649 1.91312 1.89856 1.89013 1.89071 2.94589 -1.21985 0.83745 -0.03531 3.13800 2.96031 -1.20617 0.85177 -0.03258 3.13952 0.04301 -3.12975 1.49082 -0.64541 -2.69016 0.04397 -3.13059 1.47934 -0.65680 -2.70135 -2.75526 1.38317 -0.66155 -0.66033 -2.80509 1.43338 1.38415 -0.76061 -2.80533 -2.83298 0.34189 1.34491 -1.76340 -0.66237 2.51250 -2.79571 0.37787 -0.62435 2.54923 1.38454 -1.72507 -1.04284 -3.13272 1.04771 -3.13109 1.06221 -1.04054 1.03932 -1.05057 3.12986 2.90738 -0.26614 -1.31874 1.79093 0.83293 -2.34058 -1.04175 -3.13134 1.04916 -3.13010 1.06350 -1.03919 1.04029 -1.04930 3.13120 2.88220 -0.29315 -1.34437 1.76347 0.80734 -2.36801 -1.12599 0.98522 3.07239 0.97792 3.08913 -1.10689 -3.13256 -1.02136 1.06581 -1.12371 0.98710 3.07452 0.98005 3.09086 -1.10491 -3.13031 -1.01951 1.06791 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00002 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 -0.00001 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 0.00000 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 0.00000 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 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0.00012 0.00012 0.00013 0.00010 0.00012 -0.00003 -0.00003 -0.00002 -0.00006 -0.00006 -0.00005 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00009 0.00012 0.00010 0.00010 0.00012 0.00011 0.00006 0.00008 0.00007 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00006 -0.00002 0.00003 0.00001 0.00003 0.00002 -0.00003 0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00009 -0.00006 -0.00009 -0.00008 -0.00003 -0.00004 -0.00005 -0.00001 -0.00006 0.00003 -0.00003 0.00000 -0.00013 -0.00011 -0.00012 -0.00011 -0.00016 -0.00041 -0.00038 -0.00039 -0.00055 -0.00056 -0.00054 -0.00054 -0.00055 -0.00053 -0.00054 -0.00055 -0.00054 0.00027 0.00033 0.00026 0.00032 0.00024 0.00030 0.00018 0.00028 0.00017 0.00027 0.00017 0.00027 -0.00021 -0.00023 -0.00022 -0.00018 -0.00020 -0.00019 -0.00021 -0.00023 -0.00022 0.00013 0.00016 0.00014 0.00018 0.00016 0.00020 -0.00015 -0.00016 -0.00016 -0.00016 -0.00017 -0.00016 -0.00017 -0.00018 -0.00018 -0.00014 -0.00020 -0.00016 -0.00021 -0.00016 -0.00022 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00008 -0.00008 -0.00010 -0.00011 -0.00011 -0.00013 -0.00011 -0.00010 -0.00012 -0.00003 0.00008 -0.00001 0.00007 0.00007 -0.00005 0.00007 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00005 0.00007 -0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00006 0.00003 -0.00001 -0.00003 0.00003 -0.00004 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00010 -0.00006 -0.00011 -0.00011 -0.00012 0.00013 0.00012 0.00014 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00005 0.00004 -0.00004 -0.00007 -0.00037 -0.00036 -0.00037 -0.00115 -0.00115 -0.00113 -0.00112 -0.00112 -0.00110 -0.00112 -0.00112 -0.00110 0.00041 0.00040 0.00035 0.00034 0.00034 0.00033 0.00029 0.00028 0.00025 0.00024 0.00023 0.00022 -0.00024 -0.00026 -0.00024 -0.00023 -0.00025 -0.00023 -0.00022 -0.00024 -0.00022 0.00023 0.00028 0.00026 0.00031 0.00027 0.00032 -0.00019 -0.00019 -0.00018 -0.00022 -0.00023 -0.00021 -0.00019 -0.00020 -0.00019 -0.00019 -0.00022 -0.00018 -0.00021 -0.00020 -0.00024 0.00011 0.00014 0.00012 0.00011 0.00014 0.00012 0.00007 0.00010 0.00008 -0.00011 -0.00009 -0.00014 -0.00011 -0.00009 -0.00013 -0.00015 -0.00014 -0.00018 2.80114 2.64845 2.80199 2.64830 2.62910 2.83406 2.62887 2.83415 2.36615 2.36641 2.35749 2.35768 2.90781 2.86312 2.09424 2.08417 2.86303 2.08377 2.09422 2.89853 2.90788 2.08763 2.89825 2.90774 2.08752 2.08378 2.08392 2.08443 2.08376 2.08406 2.08445 2.89193 2.08670 2.08159 2.89204 2.08685 2.08153 2.08353 2.08502 2.08990 2.08339 2.08504 2.08990 2.02353 2.02237 2.03343 2.03275 1.95142 1.90908 1.95298 1.89130 1.90547 1.84990 1.95027 1.95359 1.90755 1.90655 1.89172 1.85057 1.85786 1.91058 1.90869 1.95596 1.94931 1.88111 1.85753 1.91123 1.90863 1.95517 1.94955 1.88141 2.14315 1.92759 2.21195 2.14235 1.92934 2.21104 1.91572 1.91570 1.93038 1.90188 1.89498 1.90480 1.91590 1.91560 1.93048 1.90159 1.89514 1.90475 2.17740 1.89450 2.21081 2.17741 1.89472 2.21053 1.92613 1.89194 1.80649 1.94635 1.96138 1.92560 1.92636 1.89173 1.80629 1.94629 1.96161 1.92558 1.93404 1.93640 1.91302 1.89878 1.88989 1.89058 1.93372 1.93648 1.91307 1.89857 1.89017 1.89071 2.94579 -1.21991 0.83733 -0.03542 3.13788 2.96043 -1.20605 0.85191 -0.03257 3.13951 0.04298 -3.12973 1.49084 -0.64536 -2.69013 0.04393 -3.13065 1.47897 -0.65716 -2.70172 -2.75641 1.38201 -0.66268 -0.66145 -2.80621 1.43228 1.38303 -0.76174 -2.80643 -2.83257 0.34229 1.34527 -1.76306 -0.66202 2.51283 -2.79542 0.37815 -0.62411 2.54947 1.38477 -1.72485 -1.04308 -3.13298 1.04747 -3.13132 1.06196 -1.04077 1.03910 -1.05081 3.12964 2.90761 -0.26586 -1.31848 1.79124 0.83320 -2.34027 -1.04194 -3.13153 1.04898 -3.13032 1.06327 -1.03940 1.04009 -1.04950 3.13101 2.88201 -0.29336 -1.34455 1.76326 0.80714 -2.36824 -1.12587 0.98537 3.07251 0.97803 3.08927 -1.10677 -3.13249 -1.02126 1.06589 -1.12382 0.98700 3.07438 0.97995 3.09077 -1.10504 -3.13047 -1.01964 1.06774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004922 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.929541e-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 R43 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 11 13 12 14 17 19 18 20 13 14 17 18 10 13 23 24 14 25 26 15 17 27 16 18 28 29 30 31 32 33 34 21 35 36 22 37 38 39 40 41 42 43 44 1.4823 1.4015 1.4828 1.4014 1.3912 1.4997 1.3911 1.4998 1.2521 1.2523 1.2475 1.2476 1.5388 1.5151 1.1082 1.1029 1.5151 1.1027 1.1082 1.5338 1.5388 1.1047 1.5337 1.5387 1.1047 1.1027 1.1028 1.103 1.1027 1.1028 1.103 1.5303 1.1042 1.1015 1.5304 1.1043 1.1015 1.1026 1.1033 1.1059 1.1025 1.1034 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 17 18 10 10 10 13 13 23 9 9 9 14 14 25 1 1 1 15 15 17 2 2 2 16 16 18 1 1 5 2 2 6 11 11 11 29 29 30 12 12 12 32 32 33 3 3 7 4 4 8 3 3 3 21 21 35 4 4 4 22 22 37 19 19 19 39 39 40 20 20 20 42 42 43 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 14 19 20 13 23 24 23 24 24 14 25 26 25 26 26 15 17 27 17 27 27 16 18 28 18 28 28 5 9 9 6 10 10 29 30 31 30 31 31 32 33 34 33 34 34 7 11 11 8 12 12 21 35 36 35 36 36 22 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 115.9395 115.8712 116.5073 116.4683 111.8105 109.3786 111.8999 108.363 109.1737 105.9921 111.7428 111.9354 109.2909 109.2351 108.3878 106.0311 106.446 109.4705 109.3596 112.0665 111.6871 107.7811 106.4291 109.5034 109.3562 112.0241 111.7015 107.7975 122.7938 110.4434 126.7344 122.7478 110.5439 126.6821 109.7614 109.7625 110.6049 108.9688 108.5738 109.1366 109.7716 109.7556 110.6106 108.9534 108.5826 109.134 124.7567 108.5475 126.6687 124.7568 108.5606 126.6524 110.3584 108.3994 103.5027 111.5198 112.3791 110.329 110.3717 108.388 103.4905 111.5153 112.3932 110.3286 110.8125 110.9465 109.6101 108.7908 108.2817 108.3229 110.7932 110.9527 109.6137 108.7795 108.2964 108.3297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 14 14 14 12 12 19 19 17 17 17 20 20 18 18 18 13 13 13 23 23 23 24 24 24 10 10 23 23 24 24 9 9 25 25 26 26 1 1 1 17 17 17 27 27 27 1 1 15 15 27 27 2 2 2 18 18 18 28 28 28 2 2 16 16 28 28 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 11 11 11 13 13 12 12 12 14 14 17 17 19 19 19 18 18 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 15 17 27 5 9 16 18 28 6 10 7 11 21 35 36 8 12 22 37 38 14 25 26 14 25 26 14 25 26 1 5 1 5 1 5 2 6 2 6 2 6 29 30 31 29 30 31 29 30 31 3 7 3 7 3 7 32 33 34 32 33 34 32 33 34 4 8 4 8 4 8 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 168.7869 -69.8923 47.9823 -2.0233 179.7944 169.613 -69.1087 48.803 -1.8665 179.881 2.4646 -179.3212 85.4174 -36.9792 -154.135 2.5192 -179.3694 84.7601 -37.6319 -154.7762 -157.8646 79.2496 -37.9041 -37.8339 -160.7198 82.1265 79.3059 -43.58 -160.7337 -162.318 19.5887 77.0579 -101.0354 -37.9509 143.9558 -160.1824 21.6503 -35.7727 146.0601 79.3282 -98.839 -59.7501 -179.4915 60.0294 -179.3983 60.8603 -59.6188 59.5485 -60.193 179.3279 166.5805 -15.2487 -75.5581 102.6128 47.7236 -134.1055 -59.6879 -179.4125 60.1125 -179.3414 60.934 -59.541 59.604 -60.1206 179.4044 165.1378 -16.7961 -77.0265 101.0395 46.2571 -135.6768 -64.5142 56.449 176.0349 56.0307 176.9939 -63.4202 -179.4827 -58.5194 61.0664 -64.3836 56.5566 176.157 56.1529 177.0931 -63.3065 -179.3537 -58.4135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1449999999998 AuxInfo=1/0/N:21,22,15,16,19,20,9,10,11,12,13,14,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:44OOOOO1O1O1O1CCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s1s5s9;s2s6s10;s11;s12;s3s7s11;s4s8s12;s3;s4;s19;s20;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.967796 0.000000 3.591927 8.925726 0.000000 8.924671 3.591972 12.035001 0.000000 2.263626 5.100137 4.311664 8.542943 0.000000 5.099836 2.263629 8.543117 4.311117 4.903242 0.000000 2.751359 7.202206 2.267325 10.096479 3.555626 7.019539 0.000000 7.200740 2.751477 10.096151 2.267326 7.018848 3.554918 8.044103 0.000000 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6.566403 2.493406 8.530567 3.772086 4.953055 0.000000 7.339310 1.482757 10.194733 2.380238 6.575859 2.740491 8.550876 2.493255 4.946737 3.772917 8.665028 0.000000 1.401456 4.922142 4.184261 7.866044 1.252120 4.288571 3.170145 6.367610 1.515101 2.528971 2.445148 6.246235 0.000000 4.919682 1.401382 7.897396 4.165427 4.290508 1.252256 6.385087 3.171773 2.527925 1.515060 6.245446 2.444551 3.836334 0.000000 2.416046 8.492908 3.060426 10.985457 4.223130 7.455859 3.438446 9.334720 4.788747 6.151819 1.533830 9.732572 3.713259 7.310999 0.000000 8.493049 2.416006 11.040960 3.074915 7.475780 4.223502 9.361756 3.426385 6.145810 4.791254 9.741790 1.533679 7.317679 3.714008 10.907353 0.000000 2.466934 7.592994 1.391222 10.642049 3.024993 7.265510 1.247532 8.845776 4.377989 5.263698 1.538796 9.007820 3.039566 6.702567 2.548321 9.910142 0.000000 7.565931 2.467733 10.655385 1.391101 7.257314 3.007193 8.848253 1.247635 5.238218 4.374632 8.985478 1.538727 6.684115 3.031647 9.877525 2.547503 9.372688 0.000000 4.910303 9.434716 1.499745 12.721376 4.834433 9.458312 2.790325 10.887120 6.636414 7.236872 3.787859 10.905103 5.267076 8.742508 4.433610 11.596113 2.459100 11.401076 0.000000 9.374174 4.907883 12.699567 1.499796 9.426897 4.794127 10.864688 2.789449 7.188967 6.620105 10.847089 3.787632 8.697848 5.246177 11.520172 4.444500 11.369529 2.458527 13.523189 0.000000 5.435365 9.071104 2.487583 12.548368 4.663965 9.376816 3.367211 10.824199 6.735515 7.030108 4.503824 10.551334 5.398259 8.539214 5.493592 11.082514 3.218963 11.222268 1.530337 13.481185 0.000000 8.970441 5.417845 12.474787 2.487869 9.308673 4.607920 10.755504 3.355406 6.953469 6.692316 10.448941 4.500440 8.458741 5.358396 10.958842 5.502691 11.142991 3.212282 13.426345 1.530389 13.524015 0.000000 2.784263 3.991433 6.228835 6.224134 3.057082 2.496214 5.114124 5.048135 1.108227 2.174305 4.148620 4.983472 2.140475 2.615162 4.983584 6.324832 5.054093 5.231792 7.380711 6.980130 7.531196 6.561279 0.000000 2.500828 4.067256 5.807652 6.370895 3.267972 3.268658 4.145086 4.618231 1.102897 2.202303 3.945811 5.198564 2.146983 2.966490 4.735689 6.414576 4.460064 5.187043 6.770510 6.965477 7.037023 6.685282 1.765794 0.000000 4.086232 2.491275 6.410144 5.810104 3.252916 3.274953 4.654476 4.170337 2.202583 1.102685 5.216020 3.940636 2.967539 2.147576 6.442638 4.721035 5.220327 4.469041 7.014445 6.779376 6.755403 7.022074 3.087535 2.481160 0.000000 3.992019 2.805277 6.275265 6.221698 2.496852 3.043894 5.089484 5.130726 2.173164 1.108217 4.986573 4.164058 2.615502 2.140755 6.321769 5.014281 5.268194 5.061286 7.051754 7.368920 6.664794 7.485221 2.655585 3.086597 1.766069 0.000000 2.122110 7.499542 2.521082 10.414276 2.548161 6.691686 3.231660 8.968113 4.066966 5.119858 1.104718 8.810730 2.641097 6.394946 2.196670 9.863794 2.150943 9.284971 3.965069 11.209679 4.452722 10.817038 4.307426 4.502158 5.512696 4.928055 0.000000 7.503018 2.122406 10.458908 2.511141 6.706505 2.556283 8.992846 3.238051 5.127936 4.069387 8.816785 1.104662 6.404558 2.645463 9.858930 2.196675 9.312340 2.151056 11.271024 3.958150 10.919897 4.452864 4.943973 5.517355 4.496346 4.312760 8.857626 0.000000 2.650161 8.539268 4.018546 10.805131 4.525018 7.227065 4.378841 9.311548 4.813115 6.261929 2.170776 9.681829 3.911476 7.263874 1.102694 10.947156 3.499187 9.791673 5.451582 11.303301 6.425475 10.621872 4.757666 4.811304 6.716483 6.442378 2.531720 9.700510 0.000000 3.385396 9.443718 2.785229 12.045931 4.864193 8.475486 3.832464 10.391190 5.775967 7.070240 2.170842 10.719962 4.573281 8.290627 1.102763 11.853278 2.800647 10.923024 4.081948 12.608390 5.267688 12.057261 5.992655 5.778979 7.326657 7.140621 2.535863 10.841037 1.795149 0.000000 2.665345 8.550432 3.513344 10.887254 4.729413 7.567960 3.345079 9.096812 4.907187 6.289439 2.181775 9.767362 4.037724 7.409488 1.103039 10.942702 2.803737 9.763566 4.685607 11.309696 5.852862 10.747702 5.191706 4.604292 6.458229 6.628200 3.109563 9.984955 1.790946 1.797303 0.000000 8.553547 2.649581 10.878552 4.029615 7.259459 4.533468 9.349891 4.369428 6.268073 4.818242 9.705985 2.170764 7.283326 3.916543 10.962570 1.102680 9.838927 3.498635 11.397045 5.460510 10.760890 6.434061 6.465340 6.698918 4.787697 4.793536 9.720368 2.532270 11.023839 11.854152 11.093175 0.000000 9.441095 3.385492 12.098681 2.804991 8.494674 4.863855 10.415698 3.819794 7.064079 5.778011 10.726035 2.170675 8.296064 4.573694 11.848213 1.102835 10.952756 2.800193 12.682167 4.097313 12.180641 5.289609 7.142276 7.300431 5.767046 6.019132 10.843861 2.535382 11.833255 12.816159 11.872641 1.795024 0.000000 8.543588 2.665918 10.938546 3.532010 7.583463 4.724253 9.119906 3.325898 6.272565 4.908962 9.771744 2.181719 7.409119 4.035649 10.939466 1.103045 9.791779 2.802229 11.382569 4.700326 10.870492 5.857511 6.617342 6.412633 4.591339 5.229788 9.985134 3.109587 11.074773 11.875404 10.891441 1.791038 1.797338 0.000000 4.990230 9.372153 2.124619 12.559900 5.163912 9.480203 2.468964 10.599609 6.645982 7.244705 4.049941 10.832943 5.414131 8.731815 4.592716 11.506134 2.580818 11.215393 1.104233 13.281925 2.191120 13.214514 7.472734 6.612116 6.894954 7.206893 4.490930 11.289902 5.674820 4.360180 4.581985 11.390002 12.588627 11.202611 0.000000 5.685171 10.484575 2.057681 13.751020 5.733282 10.413004 3.774698 11.928540 7.574423 8.250068 4.409220 11.950285 6.163210 9.748216 4.785649 12.665030 3.278895 12.443497 1.101524 14.538923 2.199749 14.389624 8.248599 7.709842 8.078079 8.040912 4.498075 12.281847 5.772743 4.189393 5.082479 12.451677 13.748684 12.471105 1.810476 0.000000 9.332022 4.996753 12.556901 2.124577 9.466372 5.140799 10.595906 2.473990 7.211840 6.648151 10.796828 4.050836 8.705128 5.408544 11.455812 4.593043 11.203407 2.583373 13.299122 1.104315 13.285352 2.191173 7.148860 6.856679 6.640999 7.482654 11.250126 4.487175 11.323629 12.541032 11.155396 5.674769 4.356927 4.585673 12.973442 14.327522 0.000000 10.423788 5.685852 13.735353 2.057537 10.384542 5.687767 11.913109 3.777056 8.202940 7.559230 11.892502 4.410200 9.704921 6.141575 12.586249 4.805943 12.416839 3.280299 14.549023 1.101495 14.457484 2.199947 7.968942 8.029944 7.720607 8.238568 12.219776 4.484165 12.351561 13.672370 12.396202 5.789383 4.214581 5.113281 14.320815 15.571856 1.810515 0.000000 4.975874 8.056426 2.786477 11.558292 3.976427 8.507068 2.899908 9.838731 5.956906 6.103021 4.318178 9.536719 4.731128 7.602834 5.505534 10.023433 3.029559 10.222973 2.180962 12.511923 1.102560 12.622921 6.823504 6.270888 5.755628 5.749609 4.336254 9.946232 6.404197 5.500423 5.807326 9.709884 11.123980 9.787591 2.519907 3.111520 12.304615 13.472891 0.000000 5.644005 9.286659 2.724481 12.804078 4.650537 9.496087 4.050011 11.222382 6.941230 7.228140 4.633419 10.748622 5.536475 8.711252 5.653793 11.294357 3.622465 11.518986 2.183244 13.802465 1.103345 13.812656 7.628817 7.386886 7.092234 6.722769 4.316091 11.017645 6.475026 5.359038 6.198938 10.894093 12.380933 11.178459 3.107941 2.549155 13.689924 14.758542 1.793520 0.000000 6.463427 9.817366 3.443413 13.320271 5.678570 10.290725 4.170838 11.553998 7.690941 7.890258 5.553172 11.295563 6.412102 9.390620 6.467684 11.722937 4.193163 11.974488 2.168186 14.255466 1.105928 14.370035 8.535912 7.946313 7.513021 7.530349 5.548574 11.721543 7.438649 6.183529 6.745839 11.382624 12.825215 11.440303 2.550119 2.546093 14.009397 15.220294 1.789892 1.790993 0.000000 7.951327 4.952083 11.473194 2.785413 8.431247 3.925963 9.757215 2.881700 6.021105 5.908261 9.429607 4.311632 7.516208 4.689276 9.898859 5.503969 10.133356 3.019103 12.441271 2.180710 12.603741 1.102489 5.641903 5.680893 6.249529 6.771106 9.840275 4.342272 9.574621 10.999583 9.662661 6.403479 5.511779 5.795505 12.217670 13.389451 2.520339 3.111409 11.730249 12.911573 13.462272 0.000000 9.169771 5.620859 12.715515 2.725748 9.413551 4.580583 11.139851 4.037673 7.140935 6.883565 10.628090 4.630611 8.616635 5.485230 11.148829 5.671835 11.424413 3.615590 13.734448 2.183377 13.799968 1.103355 6.610052 7.016410 7.356346 7.564257 10.896200 4.315534 10.730744 12.234900 11.034611 6.492157 5.395515 6.212475 13.606520 14.677850 3.108109 2.548849 12.917674 14.004668 14.685723 1.793344 0.000000 9.708256 6.447634 13.234062 3.443733 10.217672 5.623765 11.477353 4.159789 7.809714 7.648810 11.183221 5.550028 9.304572 6.373740 11.586732 6.476241 11.885079 4.187292 14.187995 2.168279 14.359894 1.105929 7.419127 7.439105 7.935883 8.490448 11.609714 5.548052 11.231081 12.688536 11.303753 7.446866 6.203899 6.750624 13.926753 15.136983 2.549454 2.547155 13.474132 14.687325 15.199132 1.790001 1.791078 0.000000 0.6190918 0.0781018 0.0732840 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= 245 245 245 245 245 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 11527 LenP2D= 34836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.92D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1146.51738453647 -1146.38710293472 0.130281601750 -1146.88722933431 -0.500126399589 -1146.95032214484 -0.063092810535 -1147.08777220616 -0.137450061320 -1147.09387284138 -0.006100635213 -1147.09440990515 -0.000537063773 -1147.09463011229 -0.000220207141 -1147.09463695621 -0.000006843925 -1147.09470107509 -0.000064118872 -1147.09470225516 -0.000001180071 -1147.09470208152 0.000000173641 -1147.09470245854 -0.000000377020 -1147.09470246593 -0.000000007394 -1147.09470246687 -0.000000000940 -1147.09470246693 -0.000000000064 -1147.09470246693 0.000000000007 -1147.09470247 17 1.143129180242e+03 -6.288345138102e+03 2.197783241749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. 1.57371321e-04 1.23773251e-02 7.35182678e-02 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 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005443032 -0.014491858 0.006007386 -0.005440685 0.015660187 0.000833199 -0.009045685 -0.010102467 -0.016083734 0.009047459 0.004157113 -0.018596653 -0.013543054 0.057604978 -0.037359929 0.013520716 -0.066795064 -0.015935572 0.043623100 0.022728208 0.049095646 -0.043665815 -0.005023051 0.053819207 0.008086384 -0.006225533 0.003380336 -0.008107878 0.006948246 0.001116052 0.003093041 0.003021860 -0.001180160 -0.003123390 -0.003243034 -0.000153870 0.012972844 -0.048373745 0.032571697 -0.012973278 0.056503840 0.014534304 -0.012218539 -0.011419939 -0.002566926 0.012247307 0.009931448 -0.006196397 -0.031917893 -0.018381299 -0.045907158 0.031959867 0.002039411 -0.049356938 -0.009369962 -0.004917874 0.002554897 0.009427518 0.005473988 0.000837002 0.004713636 0.010418910 0.000332913 -0.004781349 -0.009776177 0.003782798 -0.002151320 0.006877994 0.001333922 -0.003203144 0.003223811 -0.007118846 0.003215794 -0.005416690 -0.005619078 0.002183480 -0.005973046 0.003545541 -0.001773354 -0.003383081 0.007646654 0.001798650 0.005735213 0.006087286 0.001714223 0.000382169 -0.003670056 -0.001512460 0.001045443 -0.000806844 0.001613602 0.001868908 0.003101727 -0.001720355 -0.001613867 -0.003325764 0.001515089 -0.001232453 -0.000428659 -0.001615467 -0.000726396 0.003548316 -0.001735029 0.001998322 0.001517334 -0.000286579 0.004781552 0.006031625 0.001729147 -0.001417084 0.002110801 0.000271982 -0.002499557 0.007282067 0.001480378 -0.000851568 0.001594616 -0.003161822 -0.001052542 -0.003926994 -0.004185772 0.001953222 0.004001867 -0.001453634 0.001376348 0.001199447 0.003149194 -0.000310413 -0.004056543 0.004180019 -0.000504428 0.004423482 0.066795064 0.016753720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1147.11909135975 -1147.11910108242 -0.000009722666 -1147.11910085178 0.000000230640 -1147.11910114800 -0.000000296222 -1147.11910116495 -0.000000016946 -1147.11910117080 -0.000000005857 -1147.11910117097 -0.000000000166 -1147.11910117102 -0.000000000047 -1147.11910117 8 1.141919306054e+03 -6.272106057165e+03 2.190542838220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.810674 -18.810510 -18.810497 -18.810295 -18.767021 -18.766783 -18.765662 -18.765632 -10.033698 -10.033556 -10.032752 -10.032723 -9.981528 -9.981448 -9.960425 -9.960254 -9.917088 -9.916972 -9.903967 -9.903901 -9.894086 -9.893709 -1.020078 -1.019781 -1.007083 -1.006761 -0.939544 -0.939307 -0.933760 -0.933629 -0.747457 -0.736925 -0.721130 -0.697877 -0.694199 -0.640677 -0.614659 -0.613204 -0.585241 -0.567723 -0.538271 -0.521057 -0.490174 -0.488027 -0.474962 -0.472683 -0.466399 -0.444867 -0.427635 -0.427319 -0.420241 -0.412621 -0.411954 -0.407788 -0.400687 -0.400095 -0.396732 -0.385210 -0.373672 -0.372033 -0.367627 -0.359091 -0.353452 -0.351679 -0.346883 -0.346332 -0.344041 -0.338132 -0.336914 -0.333716 -0.326156 -0.319768 -0.311915 -0.306090 -0.303453 -0.297083 -0.296589 -0.268191 -0.267964 -0.259930 -0.259824 -0.237066 -0.234590 -0.232341 -0.230030 -0.056079 -0.051844 -0.048518 -0.043586 0.034543 0.038263 0.061377 0.065309 0.089386 0.093006 0.096674 0.101957 0.105746 0.107087 0.107735 0.112429 0.117750 0.118789 0.133844 0.138255 0.147155 0.148617 0.152273 0.156518 0.162467 0.165220 0.166792 0.167521 0.171484 0.171671 0.175613 0.177176 0.180685 0.181505 0.189320 0.190519 0.193550 0.198199 0.203787 0.205626 0.217280 0.219449 0.220993 0.248473 0.251540 0.253040 0.255286 0.255986 0.263943 0.264176 0.270481 0.273001 0.279822 0.281686 0.290002 0.293974 0.298638 0.299216 0.308221 0.309034 0.327116 0.328828 0.337297 0.344552 0.364153 0.372306 0.373828 0.378865 0.390374 0.395429 0.401331 0.409205 0.418898 0.422240 0.441842 0.441942 0.443503 0.450097 0.469038 0.491438 0.493464 0.498333 0.499256 0.509713 0.529289 0.529831 0.534448 0.556390 0.558480 0.593761 0.645895 0.646478 0.656106 0.679037 0.683750 0.703758 0.709239 0.724405 0.769834 0.784549 0.795639 0.796641 0.809156 0.824345 0.830073 0.831363 0.835974 0.849939 0.863414 0.869096 0.879230 0.886708 0.902256 0.911938 0.913853 0.921220 0.922379 0.938925 0.953491 0.964021 0.966486 0.988569 0.998821 1.020456 1.026038 1.045907 1.049103 1.066153 1.076390 1.077086 1.085977 1.089767 1.092889 1.093323 1.094290 1.107337 1.120541 1.129592 1.160712 1.170526 1.198946 1.201010 1.244580 1.246177 1.293476 1.327372 1.350980 1.358424 1.426030 1.669454 1.672728 1.685111 1.685393 1.739700 1.743996 1.746748 1.792301 22.352615 22.385259 22.397972 22.430395 22.485050 22.485767 22.560376 22.561228 22.603008 22.611305 22.611762 22.622265 22.624458 22.661390 41.502799 41.503786 41.517135 41.524470 41.536919 41.546141 41.548018 41.559709 29.115738 29.115733 29.115165 29.115170 29.116862 29.116856 29.116926 29.116935 15.956566 15.956558 15.956915 15.957401 15.958344 15.958344 15.959725 15.959730 15.955860 15.955071 15.955806 15.955817 15.956809 15.956803 2.428476 2.433058 2.534070 2.539309 2.787930 2.792482 2.842432 2.844409 1.551612 1.600315 1.537595 1.558389 1.550383 1.594101 1.558302 1.599349 1.682155 1.596207 1.755003 1.760723 1.719059 1.728606 1.272462 1.301451 1.377340 1.245701 1.625693 1.726565 1.429162 1.376694 1.919715 1.993757 1.525011 2.094181 1.953928 1.515275 1.515947 1.414617 1.270872 1.186616 1.403642 1.407463 1.368722 1.202894 1.396510 1.612551 1.497169 1.555187 1.431161 1.592508 1.777628 1.990808 1.635986 1.912102 1.950972 2.396106 2.400978 2.362198 2.361885 2.381076 2.401427 2.394631 2.457960 2.235157 2.307781 2.315278 2.327023 2.432777 2.387913 1.969027 1.776377 1.500425 1.697641 1.205810 1.128318 1.339992 1.489562 1.173288 1.241468 1.282691 1.207482 1.602509 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2.656531 2.587325 2.580777 2.578642 2.609355 2.718074 2.729252 2.824845 2.889238 2.729986 2.756532 2.736412 2.806882 2.825807 2.941155 3.016924 3.096167 3.017199 2.907670 5.138401 5.128119 5.084264 5.086184 5.202005 5.333287 5.337961 5.383044 57.407231 57.407949 57.406970 57.403794 57.406056 57.405886 57.398310 57.398800 57.401940 57.380785 57.381317 57.383229 57.383919 57.377693 105.848893 105.848805 105.847438 105.848449 105.842812 105.840223 105.840463 105.840845 1.141919306054D+03 PT7630.500S Tue Dec 5 08:15:51 2017 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 O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.257245 -0.257252 -0.264876 -0.264781 -0.212844 -0.212823 -0.187666 -0.187622 -0.537130 -0.537205 -0.084651 -0.084551 0.271724 0.271753 -0.715232 -0.715246 0.237980 0.237760 -0.261048 -0.261096 -0.679888 -0.679808 0.276399 0.271058 0.271056 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85922 0.95243 0.90968 1.00023 1.17547 1.23636 0.20206 0.36140 0.43085 1.13243 0.85922 0.95269 0.90940 0.99889 1.15342 1.25924 0.20121 0.33170 0.46196 1.13241 0.85927 0.95076 0.89969 1.04431 1.14911 1.22039 0.21491 0.36721 0.43427 1.13241 0.85927 0.95091 0.89937 1.05014 1.17432 1.18918 0.22146 0.39312 0.40151 1.13253 0.85915 0.97591 0.85940 1.26160 1.08182 1.03372 0.39737 0.31320 0.33050 1.13253 0.85915 0.97588 0.85941 1.26272 1.09425 1.02019 0.39809 0.27547 0.36757 1.13254 0.85913 0.97800 0.85526 1.21763 1.12029 1.03682 0.39512 0.34218 0.28753 1.13254 0.85913 0.97795 0.85527 1.21155 1.09779 1.06547 0.39325 0.38170 0.25038 1.17420 0.81420 0.72320 0.66623 0.84713 0.90149 0.95228 0.08817 0.12655 0.22999 1.17420 0.81420 0.72323 0.66633 0.84686 0.90268 0.95146 0.08732 0.12698 0.22948 1.17442 0.81399 0.74576 0.58553 0.68584 0.90562 0.96378 0.02027 0.05696 0.12917 1.17443 0.81399 0.74580 0.58573 0.68581 0.92848 0.94075 0.01999 0.06215 0.12448 1.17468 0.81394 0.81050 0.24240 0.90678 0.76836 0.74776 0.02844 0.08522 0.13489 1.17468 0.81393 0.81050 0.24315 0.90702 0.79725 0.71873 0.02736 0.06135 0.15864 1.17421 0.81429 0.72624 0.70398 0.93135 0.85706 0.93351 0.20665 0.14010 0.21685 1.17421 0.81429 0.72625 0.70403 0.93036 0.84778 0.94387 0.20604 0.12374 0.23423 1.17465 0.81395 0.80884 0.23366 0.79469 0.83817 0.80102 0.06439 0.09154 0.11357 1.17465 0.81395 0.80881 0.23404 0.79284 0.77764 0.86335 0.06701 0.12801 0.07392 1.17445 0.81419 0.75173 0.60782 0.87861 0.77101 0.92071 0.14899 0.05396 0.14184 1.17445 0.81419 0.75178 0.60769 0.88211 0.83247 0.85559 0.15034 0.05979 0.13504 1.17422 0.81441 0.72797 0.67507 0.93735 0.86800 0.91467 0.22802 0.12629 0.19092 1.17422 0.81441 0.72795 0.67519 0.93653 0.85333 0.93026 0.22634 0.10507 0.21376 0.50000 0.22358 0.50631 0.22524 0.50652 0.22544 0.50002 0.22461 0.50773 0.23095 0.50783 0.23087 0.50799 0.25240 0.50655 0.25902 0.50747 0.25407 0.50798 0.25215 0.50661 0.25951 0.50741 0.25360 0.51047 0.25414 0.51601 0.26028 0.51051 0.25447 0.51602 0.26029 0.50770 0.23571 0.50837 0.26175 0.50679 0.27804 0.50768 0.23513 0.50836 0.26167 0.50681 0.27827 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 O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.260141 -0.260155 -0.272325 -0.271704 -0.245202 -0.245274 -0.224507 -0.225040 -0.523442 -0.522757 -0.081352 -0.081608 0.287035 0.287381 -0.704245 -0.704821 0.265526 0.265783 -0.263336 -0.263456 -0.656926 -0.657067 0.276422 0.268444 0.268039 0.275370 0.261317 0.261298 0.239609 0.234421 0.238462 0.239868 0.233881 0.238990 0.235385 0.223712 0.235015 0.223685 0.256590 0.229878 0.215165 0.257189 0.229974 0.214919 0.00000 -1.09651346e-02 -4.98566829e-02 -1.83940106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0279 -0.1267 -0.4675 0.4852 -80.4334 -121.7154 -135.3322 2.4243 -0.5400 -2.5352 32.0602 -9.2218 -22.8385 2.4243 -0.5400 -2.5352 -4.5774 4.9579 29.4720 -7.9191 9.9722 60.5698 8.0049 0.2505 12.2672 -24.6632 -12825.7104 -1756.8413 -644.5698 -596.3666 103.3012 -111.8946 107.9957 21.2775 97.9140 -2620.3138 -2761.3555 -392.6520 -26.7404 11.9330 -29.3199 0 -1147.1191012 9.222E-9 8.052E-6 23.8360064,-6.8561484,-16.979858,1.8024244,-0.401458,-1.884864 C01 [X(C14H22O8)] -0.0109651 -0.0498567 -0.1839401 @ -0.000015435 -0.000007227 0.000002474 0.000005790 0.000007445 -0.000013508 -0.000019499 0.000013794 0.000001873 0.000021117 -0.000012969 0.000005739 0.000003341 -0.000012314 0.000001098 -0.000001900 0.000006726 -0.000003286 -0.000002055 0.000003907 -0.000001931 0.000003592 0.000001258 0.000000899 -0.000001337 0.000000718 -0.000007339 0.000004327 -0.000008763 -0.000007139 -0.000007858 0.000006186 0.000019437 0.000011584 -0.000011008 0.000024339 0.000008607 0.000028782 0.000001460 -0.000012472 -0.000019932 0.000015426 0.000005813 -0.000008156 -0.000001320 -0.000007419 0.000002594 -0.000005483 0.000029048 -0.000012767 0.000000240 -0.000026809 0.000012216 -0.000011918 0.000003273 -0.000010941 -0.000002103 -0.000001178 0.000014065 -0.000005212 0.000006614 0.000002776 -0.000005760 -0.000010433 -0.000008405 0.000001815 -0.000001458 -0.000002920 0.000003624 0.000004810 -0.000001313 0.000001119 -0.000005171 0.000002212 -0.000001125 0.000001742 0.000003886 0.000000502 0.000000701 -0.000002321 -0.000004707 -0.000001192 0.000001134 -0.000006778 -0.000003248 0.000002675 0.000004110 -0.000001942 0.000001743 0.000005048 0.000000285 0.000002804 -0.000000609 0.000003784 -0.000003024 -0.000001966 0.000002956 0.000000296 -0.000001459 0.000000104 -0.000002518 -0.000004814 0.000001080 0.000004285 -0.000002281 -0.000002118 0.000001070 -0.000001160 -0.000001815 0.000000553 -0.000001193 0.000003270 -0.000002233 -0.000000132 -0.000002108 -0.000001493 -0.000001230 -0.000001050 0.000001282 0.000001200 -0.000001814 0.000000095 -0.000002395 0.000003106 0.000002050 0.000001008 0.000000003 0.000000454 0.000003373 0.000003363 0.000003295 0.000000067 296.1449999999998 AuxInfo=1/0/N:21,22,15,16,19,20,9,10,11,12,13,14,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:44OOOOO1O1O1O1CCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s1s5s9;s2s6s10;s11;s12;s3s7s11;s4s8s12;s3;s4;s19;s20;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000220894 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H22O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1449999999998 0 1 AuxInfo=1/0/N:21,22,15,16,19,20,9,10,11,12,13,14,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:44OOOOO1O1O1O1CCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s1s5s9;s2s6s10;s11;s12;s3s7s11;s4s8s12;s3;s4;s19;s20;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3640.inp" -scrdir="/scratch/" chk=000220894-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 000220894 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000033 0.072265 0.026123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.450523e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.5247629695 264 616 264 85 85 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 44 44 44 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 0 296.1449999999998 AuxInfo=1/0/N:21,22,15,16,19,20,9,10,11,12,13,14,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:44OOOOO1O1O1O1CCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s1s5s9;s2s6s10;s11;s12;s3s7s11;s4s8s12;s3;s4;s19;s20;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.078777 0.000000 3.661486 8.760663 0.000000 8.716826 3.659099 11.921289 0.000000 2.330823 5.191577 3.878321 8.448689 0.000000 5.182866 2.330366 8.467967 3.842735 4.901090 0.000000 2.823598 7.123838 2.338961 10.170773 3.267191 7.080471 0.000000 7.098968 2.827917 10.178407 2.338943 7.072386 3.261399 8.229855 0.000000 2.396437 3.732840 5.622522 6.398713 2.476421 2.899977 4.242758 4.917346 0.000000 3.738661 2.397797 6.434941 5.608662 2.896193 2.475940 4.942669 4.248762 1.538756 0.000000 1.482319 7.344593 2.380197 10.154741 2.742719 6.566404 2.493406 8.530567 3.772086 4.953055 0.000000 7.339311 1.482757 10.194734 2.380238 6.575859 2.740492 8.550877 2.493256 4.946737 3.772917 8.665029 0.000000 1.401456 4.922142 4.184261 7.866044 1.252120 4.288571 3.170146 6.367610 1.515102 2.528972 2.445149 6.246236 0.000000 4.919682 1.401381 7.897397 4.165427 4.290508 1.252257 6.385088 3.171773 2.527925 1.515059 6.245447 2.444550 3.836335 0.000000 2.416046 8.492907 3.060426 10.985457 4.223129 7.455859 3.438446 9.334719 4.788746 6.151819 1.533829 9.732572 3.713258 7.310999 0.000000 8.493050 2.416007 11.040960 3.074916 7.475780 4.223503 9.361756 3.426385 6.145810 4.791254 9.741791 1.533680 7.317680 3.714008 10.907353 0.000000 2.466934 7.592994 1.391222 10.642049 3.024993 7.265509 1.247533 8.845776 4.377989 5.263699 1.538796 9.007820 3.039565 6.702568 2.548321 9.910142 0.000000 7.565932 2.467733 10.655385 1.391101 7.257314 3.007193 8.848253 1.247635 5.238218 4.374631 8.985479 1.538727 6.684115 3.031647 9.877525 2.547503 9.372689 0.000000 4.910302 9.434716 1.499745 12.721376 4.834432 9.458311 2.790325 10.887119 6.636414 7.236872 3.787859 10.905103 5.267075 8.742508 4.433610 11.596113 2.459100 11.401076 0.000000 9.374175 4.907883 12.699568 1.499797 9.426897 4.794128 10.864689 2.789450 7.188968 6.620105 10.847090 3.787632 8.697849 5.246177 11.520171 4.444500 11.369529 2.458527 13.523189 0.000000 5.435366 9.071104 2.487583 12.548368 4.663966 9.376817 3.367211 10.824200 6.735516 7.030109 4.503824 10.551334 5.398259 8.539215 5.493592 11.082515 3.218964 11.222269 1.530337 13.481185 0.000000 8.970441 5.417844 12.474787 2.487870 9.308672 4.607920 10.755504 3.355406 6.953469 6.692316 10.448941 4.500440 8.458741 5.358396 10.958842 5.502691 11.142990 3.212282 13.426344 1.530390 13.524015 0.000000 2.784264 3.991433 6.228835 6.224135 3.057082 2.496214 5.114125 5.048134 1.108227 2.174305 4.148620 4.983473 2.140476 2.615163 4.983584 6.324832 5.054093 5.231793 7.380711 6.980130 7.531197 6.561278 0.000000 2.500829 4.067256 5.807652 6.370896 3.267972 3.268658 4.145086 4.618230 1.102898 2.202303 3.945812 5.198564 2.146984 2.966490 4.735689 6.414576 4.460064 5.187043 6.770510 6.965477 7.037024 6.685281 1.765794 0.000000 4.086233 2.491275 6.410145 5.810104 3.252917 3.274953 4.654477 4.170337 2.202584 1.102685 5.216021 3.940636 2.967540 2.147576 6.442638 4.721035 5.220327 4.469041 7.014445 6.779376 6.755403 7.022074 3.087535 2.481160 0.000000 3.992020 2.805277 6.275265 6.221699 2.496853 3.043894 5.089484 5.130726 2.173164 1.108217 4.986574 4.164058 2.615503 2.140755 6.321769 5.014281 5.268194 5.061286 7.051754 7.368920 6.664795 7.485221 2.655586 3.086597 1.766069 0.000000 2.122109 7.499542 2.521082 10.414277 2.548161 6.691686 3.231660 8.968113 4.066966 5.119859 1.104717 8.810731 2.641097 6.394946 2.196670 9.863795 2.150942 9.284971 3.965068 11.209679 4.452722 10.817038 4.307427 4.502158 5.512697 4.928055 0.000000 7.503019 2.122406 10.458909 2.511141 6.706505 2.556284 8.992847 3.238051 5.127936 4.069387 8.816786 1.104661 6.404559 2.645464 9.858930 2.196675 9.312340 2.151056 11.271024 3.958150 10.919898 4.452864 4.943974 5.517355 4.496346 4.312760 8.857627 0.000000 2.650161 8.539268 4.018546 10.805131 4.525018 7.227064 4.378841 9.311547 4.813116 6.261930 2.170776 9.681830 3.911476 7.263875 1.102694 10.947156 3.499187 9.791673 5.451582 11.303301 6.425476 10.621872 4.757666 4.811304 6.716483 6.442378 2.531720 9.700511 0.000000 3.385395 9.443718 2.785229 12.045931 4.864193 8.475485 3.832465 10.391190 5.775968 7.070241 2.170841 10.719962 4.573280 8.290628 1.102764 11.853278 2.800647 10.923024 4.081948 12.608391 5.267688 12.057261 5.992655 5.778979 7.326658 7.140621 2.535862 10.841038 1.795149 0.000000 2.665344 8.550432 3.513344 10.887255 4.729413 7.567960 3.345080 9.096812 4.907188 6.289439 2.181775 9.767362 4.037724 7.409489 1.103039 10.942702 2.803737 9.763567 4.685607 11.309696 5.852863 10.747702 5.191705 4.604292 6.458229 6.628200 3.109563 9.984955 1.790945 1.797304 0.000000 8.553548 2.649582 10.878553 4.029615 7.259459 4.533468 9.349891 4.369428 6.268072 4.818241 9.705986 2.170764 7.283326 3.916542 10.962570 1.102680 9.838927 3.498635 11.397045 5.460510 10.760891 6.434061 6.465341 6.698918 4.787697 4.793536 9.720369 2.532270 11.023839 11.854153 11.093175 0.000000 9.441096 3.385492 12.098682 2.804991 8.494674 4.863855 10.415699 3.819794 7.064079 5.778011 10.726035 2.170675 8.296065 4.573693 11.848213 1.102836 10.952757 2.800193 12.682167 4.097312 12.180641 5.289609 7.142277 7.300431 5.767046 6.019132 10.843861 2.535382 11.833256 12.816160 11.872641 1.795024 0.000000 8.543589 2.665918 10.938547 3.532010 7.583464 4.724254 9.119907 3.325899 6.272565 4.908962 9.771745 2.181719 7.409120 4.035649 10.939466 1.103044 9.791779 2.802229 11.382569 4.700326 10.870493 5.857511 6.617342 6.412633 4.591339 5.229789 9.985134 3.109587 11.074773 11.875404 10.891441 1.791037 1.797338 0.000000 4.990230 9.372153 2.124619 12.559900 5.163912 9.480203 2.468963 10.599609 6.645982 7.244705 4.049941 10.832943 5.414131 8.731815 4.592715 11.506134 2.580818 11.215393 1.104233 13.281925 2.191120 13.214513 7.472734 6.612116 6.894954 7.206893 4.490929 11.289902 5.674820 4.360179 4.581985 11.390002 12.588627 11.202611 0.000000 5.685171 10.484576 2.057681 13.751021 5.733282 10.413004 3.774698 11.928540 7.574423 8.250069 4.409220 11.950286 6.163210 9.748216 4.785649 12.665030 3.278895 12.443497 1.101525 14.538923 2.199749 14.389624 8.248599 7.709842 8.078080 8.040913 4.498075 12.281847 5.772742 4.189393 5.082479 12.451677 13.748685 12.471106 1.810477 0.000000 9.332022 4.996753 12.556902 2.124577 9.466372 5.140799 10.595906 2.473990 7.211840 6.648151 10.796828 4.050837 8.705129 5.408544 11.455811 4.593043 11.203407 2.583374 13.299121 1.104315 13.285352 2.191173 7.148860 6.856679 6.640999 7.482654 11.250127 4.487175 11.323629 12.541032 11.155396 5.674769 4.356927 4.585674 12.973442 14.327522 0.000000 10.423788 5.685851 13.735353 2.057536 10.384542 5.687767 11.913109 3.777055 8.202940 7.559229 11.892502 4.410200 9.704921 6.141574 12.586248 4.805942 12.416838 3.280299 14.549022 1.101494 14.457484 2.199947 7.968941 8.029943 7.720606 8.238568 12.219776 4.484164 12.351561 13.672370 12.396202 5.789382 4.214580 5.113281 14.320814 15.571856 1.810515 0.000000 4.975874 8.056426 2.786478 11.558292 3.976427 8.507068 2.899908 9.838730 5.956906 6.103022 4.318178 9.536719 4.731128 7.602834 5.505534 10.023433 3.029560 10.222973 2.180962 12.511923 1.102561 12.622921 6.823504 6.270888 5.755628 5.749610 4.336254 9.946232 6.404197 5.500423 5.807327 9.709884 11.123981 9.787591 2.519907 3.111521 12.304615 13.472891 0.000000 5.644005 9.286659 2.724480 12.804078 4.650537 9.496087 4.050010 11.222382 6.941230 7.228140 4.633418 10.748623 5.536475 8.711252 5.653793 11.294357 3.622464 11.518986 2.183244 13.802465 1.103345 13.812655 7.628817 7.386886 7.092234 6.722769 4.316091 11.017645 6.475025 5.359038 6.198938 10.894094 12.380934 11.178459 3.107941 2.549154 13.689924 14.758542 1.793520 0.000000 6.463427 9.817366 3.443413 13.320271 5.678570 10.290725 4.170837 11.553997 7.690940 7.890258 5.553172 11.295563 6.412102 9.390620 6.467684 11.722937 4.193163 11.974488 2.168186 14.255467 1.105928 14.370035 8.535912 7.946312 7.513021 7.530349 5.548573 11.721544 7.438648 6.183529 6.745838 11.382625 12.825215 11.440303 2.550119 2.546093 14.009397 15.220293 1.789892 1.790993 0.000000 7.951328 4.952083 11.473195 2.785414 8.431247 3.925964 9.757216 2.881700 6.021105 5.908261 9.429608 4.311632 7.516209 4.689276 9.898859 5.503970 10.133357 3.019103 12.441271 2.180710 12.603742 1.102488 5.641904 5.680893 6.249530 6.771106 9.840276 4.342272 9.574622 10.999584 9.662661 6.403479 5.511779 5.795506 12.217671 13.389452 2.520339 3.111408 11.730250 12.911573 13.462272 0.000000 9.169771 5.620859 12.715516 2.725748 9.413552 4.580584 11.139852 4.037672 7.140935 6.883565 10.628091 4.630611 8.616635 5.485230 11.148829 5.671835 11.424413 3.615589 13.734448 2.183376 13.799969 1.103355 6.610052 7.016410 7.356347 7.564257 10.896201 4.315534 10.730745 12.234901 11.034611 6.492156 5.395514 6.212475 13.606520 14.677851 3.108109 2.548848 12.917675 14.004668 14.685723 1.793344 0.000000 9.708257 6.447634 13.234063 3.443733 10.217672 5.623766 11.477353 4.159789 7.809715 7.648810 11.183222 5.550028 9.304573 6.373741 11.586732 6.476241 11.885080 4.187293 14.187995 2.168279 14.359895 1.105929 7.419127 7.439105 7.935884 8.490448 11.609715 5.548052 11.231081 12.688537 11.303753 7.446866 6.203899 6.750625 13.926753 15.136984 2.549454 2.547154 13.474132 14.687326 15.199132 1.790001 1.791078 0.000000 C14H22O8 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 0 296.1449999999998 AuxInfo=1/0/N:21,22,15,16,19,20,9,10,11,12,13,14,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:44OOOOO1O1O1O1CCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s1s5s9;s2s6s10;s11;s12;s3s7s11;s4s8s12;s3;s4;s19;s20;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6190918 0.0781018 0.0732840 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= 15576 NPrTT= 79134 LenC2= 11527 LenP2D= 34836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.92D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 245 245 245 245 245 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1146.52986793006 -1146.69032002096 -0.160452090901 -1146.80655357529 -0.116233554328 -1145.94925138650 0.857302188788 -1147.05987241321 -1.110621026716 -1147.11399616643 -0.054123753218 -1147.11871594666 -0.004719780231 -1147.11918929884 -0.000473352179 -1147.11921795321 -0.000028654363 -1147.11909110883 0.000126844375 -1147.11909100662 0.000000102208 -1147.11909194094 -0.000000934316 -1147.11909257709 -0.000000636150 -1147.11909268688 -0.000000109790 -1147.11909269158 -0.000000004703 -1147.11909269208 -0.000000000499 -1147.11909269211 -0.000000000030 -1147.11909269 17 1.141919399348e+03 -6.272106353608e+03 2.190543098599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 600000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 2.11D+02 4.11D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.76D+02 3.26D+00. 132 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 2.47D-01 4.73D-02. 132 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.48D-04 1.29D-03. 73 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.08D-08 9.29D-06. 6 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.42D-12 7.32D-08. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 4.50D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.131 -4.913 175.303 -0.058 -0.120 135.585 315.361 -9.354 291.033 -0.077 -0.390 257.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4182.200S Tue Dec 5 08:34:19 2017 -18.81068 -18.81051 -18.81050 -18.81030 -18.76702 -18.76678 -18.76565 -18.76562 -10.03370 -10.03355 -10.03274 -10.03272 -9.98153 -9.98145 -9.96043 -9.96025 -9.91709 -9.91697 -9.90397 -9.90390 -9.89409 -9.89371 -1.02008 -1.01978 -1.00708 -1.00676 -0.93954 -0.93930 -0.93376 -0.93362 -0.74746 -0.73693 -0.72113 -0.69788 -0.69420 -0.64067 -0.61466 -0.61321 -0.58524 -0.56772 -0.53827 -0.52106 -0.49018 -0.48803 -0.47496 -0.47268 -0.46640 -0.44486 -0.42763 -0.42732 -0.42024 -0.41262 -0.41195 -0.40778 -0.40069 -0.40009 -0.39673 -0.38521 -0.37367 -0.37203 -0.36763 -0.35909 -0.35345 -0.35168 -0.34688 -0.34633 -0.34404 -0.33813 -0.33691 -0.33372 -0.32616 -0.31977 -0.31191 -0.30609 -0.30345 -0.29708 -0.29659 -0.26819 -0.26796 -0.25993 -0.25982 -0.23706 -0.23458 -0.23234 -0.23002 -0.05607 -0.05184 -0.04852 -0.04358 0.03454 0.03826 0.06138 0.06531 0.08938 0.09300 0.09668 0.10197 0.10575 0.10709 0.10774 0.11243 0.11775 0.11879 0.13384 0.13825 0.14715 0.14860 0.15225 0.15652 0.16246 0.16521 0.16679 0.16752 0.17149 0.17168 0.17562 0.17718 0.18069 0.18151 0.18932 0.19052 0.19355 0.19820 0.20379 0.20563 0.21728 0.21945 0.22099 0.24848 0.25155 0.25306 0.25528 0.25599 0.26394 0.26417 0.27047 0.27300 0.27983 0.28168 0.29000 0.29397 0.29864 0.29922 0.30822 0.30904 0.32713 0.32884 0.33729 0.34455 0.36415 0.37231 0.37384 0.37888 0.39039 0.39543 0.40133 0.40923 0.41892 0.42225 0.44183 0.44195 0.44351 0.45012 0.46905 0.49146 0.49347 0.49836 0.49924 0.50973 0.52930 0.52985 0.53445 0.55640 0.55847 0.59377 0.64590 0.64648 0.65610 0.67905 0.68378 0.70376 0.70924 0.72442 0.76984 0.78456 0.79563 0.79664 0.80916 0.82435 0.83005 0.83135 0.83598 0.84994 0.86342 0.86908 0.87923 0.88670 0.90225 0.91193 0.91384 0.92121 0.92237 0.93892 0.95348 0.96402 0.96648 0.98857 0.99882 1.02045 1.02604 1.04592 1.04911 1.06615 1.07639 1.07708 1.08598 1.08977 1.09289 1.09333 1.09430 1.10734 1.12054 1.12959 1.16071 1.17053 1.19893 1.20100 1.24459 1.24618 1.29347 1.32737 1.35097 1.35842 1.42603 1.66946 1.67275 1.68512 1.68542 1.73971 1.74401 1.74676 1.79231 22.35262 22.38526 22.39798 22.43040 22.48505 22.48577 22.56038 22.56123 22.60301 22.61130 22.61176 22.62226 22.62446 22.66139 41.50280 41.50379 41.51714 41.52448 41.53693 41.54614 41.54802 41.55971 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 O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.260159 -0.260167 -0.272316 -0.271737 -0.245232 -0.245306 -0.224526 -0.225106 -0.523475 -0.522834 -0.081428 -0.081755 0.287086 0.287471 -0.704209 -0.704792 0.265588 0.265950 -0.263315 -0.263322 -0.656988 -0.657221 0.276421 0.268459 0.268046 0.275389 0.261333 0.261335 0.239612 0.234416 0.238457 0.239881 0.233864 0.238982 0.235380 0.223715 0.234969 0.223666 0.256610 0.229894 0.215177 0.257237 0.230002 0.214945 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 22 O O O O O O O O C C C C C C C C C C C C C C -0.260159 -0.260167 -0.272316 -0.271737 -0.245232 -0.245306 -0.224526 -0.225106 0.021405 0.020602 0.179905 0.179580 0.287086 0.287471 0.008275 0.007936 0.265588 0.265950 0.195780 0.195314 0.044693 0.044963 0.00000 1.12052667e-02 1.64368085e-02 -1.89661962e-01 2.28130904e+02 -4.91321326e+00 1.75303175e+02 -5.80656396e-02 -1.20296880e-01 1.35585299e+02 -3.0101 -1.3312 -0.0007 -0.0004 0.0002 7.6430 10.3039 15.7233 17.3422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0789 14.8528 17.1037 21.7044 27.7063 58.3332 59.9661 63.3139 72.5747 81.3591 90.6904 92.1251 96.0295 98.8657 152.5808 174.9714 186.4443 188.9739 189.4280 217.2925 218.5768 227.1151 227.6548 272.0876 274.6323 279.7678 323.8508 326.5432 348.6288 361.5195 362.7422 413.9042 439.5019 497.3885 506.3772 551.1670 587.7453 634.0907 636.3383 648.1092 695.1626 699.5843 710.4470 776.8569 776.9978 803.2146 813.9894 816.5015 821.8869 826.7626 858.5342 881.0220 929.1802 939.7979 1007.4540 1007.6364 1020.3933 1027.9752 1030.1024 1072.7916 1075.5267 1084.4640 1096.6935 1096.8533 1115.6385 1115.9104 1128.9504 1130.5923 1150.9434 1153.9901 1157.1684 1157.4684 1171.5974 1243.2213 1275.9897 1276.1646 1282.4743 1285.5923 1312.1027 1319.2282 1327.7771 1354.1016 1354.6925 1375.3860 1391.0046 1391.2075 1393.6412 1393.8812 1443.0956 1451.3922 1458.6613 1459.3778 1463.6923 1463.9601 1465.9183 1466.3420 1477.4363 1477.6244 1484.2458 1484.3616 1638.3807 1643.3426 1657.9755 1658.9324 2994.7854 2995.1057 2998.4509 3003.5514 3005.2605 3005.4361 3029.7704 3030.1968 3042.9947 3043.7695 3069.8712 3088.1702 3090.3356 3090.5611 3095.7698 3096.3567 3110.8990 3111.0087 3113.4531 3113.9846 3121.5899 3122.1400 4.5688 4.1742 4.6310 4.7857 6.5938 3.0151 3.3836 4.3505 4.4011 2.8394 7.1772 4.4672 6.5217 3.2467 3.6119 3.8242 2.0534 2.4332 2.5304 1.3185 1.1923 1.4962 1.7094 2.0311 3.2240 3.3328 4.8643 4.9223 4.8791 4.6161 4.6815 3.7468 3.3630 3.5131 3.3681 2.7344 4.0334 5.1915 5.6178 6.1903 4.8130 4.4425 3.8853 1.9425 1.9252 1.8232 3.2787 2.2915 1.8278 2.2217 3.3907 2.7734 3.8500 4.5301 2.5778 2.5727 2.1970 2.0013 2.0356 2.5574 2.2641 4.8311 2.1885 2.1901 3.0676 3.0067 2.3363 2.2353 2.2790 2.7332 1.6651 1.6629 1.4578 1.2035 1.1231 1.1227 1.3629 1.4474 1.4824 1.3578 1.5072 1.2990 1.2966 1.9209 1.2141 1.2168 1.2289 1.2289 1.0735 1.0945 1.0870 1.0848 1.0467 1.0445 1.0478 1.0479 1.0537 1.0537 1.0522 1.0521 10.4296 9.5557 10.0466 9.9577 1.0363 1.0364 1.0654 1.0653 1.0349 1.0348 1.0598 1.0597 1.0849 1.0850 1.0929 1.0964 1.0973 1.0973 1.1036 1.1036 1.1011 1.1010 1.1005 1.1005 1.1057 1.1056 0.0003 0.0005 0.0008 0.0013 0.0030 0.0060 0.0072 0.0103 0.0137 0.0111 0.0348 0.0223 0.0354 0.0187 0.0495 0.0690 0.0421 0.0512 0.0535 0.0367 0.0336 0.0455 0.0522 0.0886 0.1433 0.1537 0.3006 0.3092 0.3494 0.3555 0.3629 0.3782 0.3827 0.5121 0.5088 0.4894 0.8209 1.2298 1.3403 1.5320 1.3704 1.2810 1.1554 0.6907 0.6848 0.6930 1.2799 0.9001 0.7274 0.8948 1.4725 1.2683 1.9585 2.3574 1.5415 1.5390 1.3478 1.2460 1.2727 1.7341 1.5430 3.3475 1.5509 1.5525 2.2495 2.2060 1.7544 1.6834 1.7787 2.1445 1.3137 1.3126 1.1790 1.0960 1.0774 1.0773 1.3208 1.4094 1.5037 1.3923 1.5655 1.4033 1.4020 2.1409 1.3840 1.3876 1.4063 1.4068 1.3172 1.3585 1.3626 1.3613 1.3212 1.3189 1.3266 1.3275 1.3551 1.3555 1.3657 1.3658 16.4948 15.2044 16.2714 16.1461 5.4763 5.4777 5.6435 5.6624 5.5067 5.5073 5.7317 5.7328 5.9187 5.9224 6.0681 6.1606 6.1744 6.1753 6.2316 6.2338 6.2781 6.2785 6.2852 6.2873 6.3483 6.3498 0.2845 0.8516 0.3570 1.4927 2.4411 0.0703 0.1720 5.1110 0.6025 2.5433 0.3464 1.8419 0.9100 1.3825 7.3730 0.3333 9.3524 0.9780 1.2930 0.4161 0.2122 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