Gaussian 09 GINC-KIMIK2031 CBGUSER 000036643 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:36C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s3;s4;s5;s6;s7;s8;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23870.inp" -scrdir="/scratch/" chk=000036643.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036643 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 1 2 2 2 3 3 4 5 5 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 3 5 7 4 6 8 4 9 10 6 11 12 13 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.3948 1.395 1.4963 1.395 1.3949 1.4965 1.3949 1.4964 1.4965 1.3949 1.4965 1.4963 1.5245 1.0964 1.0963 1.5246 1.0963 1.0964 1.0948 1.0953 1.0921 1.0921 1.0948 1.0951 1.0952 1.0948 1.0922 1.0947 1.0922 1.0953 1.0945 1.0949 1.0946 1.0946 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 4 2 2 3 1 1 6 2 2 5 1 1 1 13 13 15 2 2 2 14 14 17 3 3 3 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 7 7 7 31 31 32 8 8 8 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 14 14 14 14 14 14 5 7 7 6 8 8 4 9 9 3 10 10 6 11 11 5 12 12 13 15 16 15 16 16 14 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.0078 120.0021 119.9901 119.9967 119.9915 120.0118 119.9944 119.9978 120.0078 120.0068 119.9988 119.9943 119.9978 119.9772 120.025 119.9965 120.003 120.0005 112.186 111.3246 111.3317 109.7861 109.7933 101.9534 112.1851 111.317 111.3314 109.7954 109.7973 101.9489 110.0884 111.9131 113.8823 108.8671 108.5853 103.2015 113.8533 110.0893 111.9314 108.6018 103.203 108.8595 111.9291 110.0863 113.8597 108.85 103.2177 108.5956 110.091 113.8857 111.9096 108.5806 108.8604 103.2101 111.8874 109.9789 111.9002 107.8151 107.2685 107.8048 111.8806 109.9723 111.8905 107.8184 107.2699 107.8246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 3 7 7 3 3 3 5 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 1 1 9 9 1 1 1 4 4 4 2 2 2 3 3 3 1 1 11 11 1 1 1 6 6 6 2 2 2 5 5 5 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 8 8 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 9 4 9 6 11 6 11 13 15 16 13 15 16 3 10 3 10 5 12 5 12 14 17 18 14 17 18 2 10 2 10 19 20 21 19 20 21 22 23 24 22 23 24 2 12 2 12 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 0.0085 -179.9822 179.9833 -0.0073 -0.0029 -179.9957 -179.9778 0.0294 89.9998 -146.5204 -33.4948 -90.0254 33.4545 146.48 0.0064 -179.9799 -179.9119 0.1018 -0.0009 -179.9674 179.9174 -0.0492 89.994 -146.5203 -33.5049 -89.9242 33.5614 146.5769 -0.0102 179.9761 179.9804 -0.0332 92.7699 -146.0151 -29.443 -87.2207 33.9943 150.5663 -29.6254 92.5893 -146.1925 150.3883 -87.397 33.8212 -0.0009 179.9657 179.9919 -0.0416 146.2689 -92.5287 29.6801 -33.7239 87.4786 -150.3126 -92.8015 29.4096 145.9926 87.2319 -150.5569 -33.974 -60.2252 179.9811 60.192 175.4367 55.643 -64.1461 64.1275 -55.6662 -175.4554 -60.2231 179.9877 60.1843 175.4424 55.6531 -64.1502 64.1315 -55.6577 -175.4611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7857 LenP2D= 26209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.62D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00440 0.00441 0.00812 0.00812 0.00814 0.00815 0.00979 0.01524 0.01576 0.01583 0.01606 0.01739 0.01787 0.02031 0.02156 0.02216 0.04082 0.04088 0.05213 0.05491 0.05525 0.05526 0.05607 0.05612 0.06919 0.07014 0.07015 0.07048 0.07139 0.07199 0.07200 0.07232 0.09513 0.09527 0.12952 0.13002 0.13734 0.15584 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16058 0.16107 0.16210 0.21467 0.21899 0.24981 0.24988 0.24995 0.25000 0.25000 0.25000 0.25000 0.28673 0.29929 0.30906 0.32649 0.32728 0.32754 0.32756 0.32760 0.33571 0.33876 0.34033 0.34088 0.34090 0.34175 0.34209 0.34217 0.34222 0.34259 0.34261 0.34263 0.34268 0.34276 0.34283 0.34290 0.34297 0.34351 0.34463 0.34562 0.34571 0.34649 0.36843 0.40131 0.42826 0.43199 0.46475 0.47452 0.49458 0.58365 RFO step: Lambda=-6.50877541D-07. 1 2 3 0.00140431 0.00000125 0.00000000 0.00000117 0.00000060 0.00000060 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 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 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 2.69658 2.69669 2.89067 2.69657 2.69673 2.89067 2.69668 2.88310 2.88310 2.69664 2.88313 2.88314 2.93544 2.08756 2.08762 2.93543 2.08755 2.08763 2.09588 2.08754 2.07947 2.07950 2.09590 2.08747 2.08747 2.09590 2.07947 2.09587 2.07942 2.08756 2.08875 2.09037 2.08875 2.08875 2.09037 2.08875 2.08568 2.09860 2.09890 2.08568 2.09833 2.09917 2.09859 2.11445 2.07012 2.09867 2.11426 2.07023 2.09866 2.11465 2.06986 2.09857 2.11488 2.06971 1.97358 1.92197 1.92191 1.90203 1.90205 1.83717 1.97359 1.92204 1.92185 1.90198 1.90210 1.83715 1.94939 1.93965 1.96433 1.86272 1.87354 1.86894 1.96422 1.94937 1.93975 1.87351 1.86895 1.86276 1.93967 1.94934 1.96439 1.86273 1.86887 1.87357 1.94938 1.96452 1.93954 1.87360 1.86266 1.86886 1.93640 1.94124 1.93634 1.88830 1.87080 1.88830 1.93642 1.94124 1.93632 1.88830 1.87080 1.88830 -0.02452 3.11005 3.11430 -0.03431 0.02452 -3.11027 -3.11431 0.03409 1.57245 -2.57830 -0.55996 -1.57193 0.56050 2.57884 -0.02455 3.11066 3.11424 -0.03373 0.02454 -3.10958 -3.11425 0.03481 1.57407 -2.57669 -0.55837 -1.57033 0.56209 2.58041 0.02473 -3.11064 -3.11002 0.03779 1.80154 -2.40354 -0.30743 -1.34695 0.73115 2.82726 -0.31097 1.79788 -2.40709 2.82434 -1.34999 0.72822 -0.02471 3.10961 3.11026 -0.03861 2.40826 -1.79684 0.31218 -0.72664 1.35145 -2.82272 -1.80124 0.30794 2.40401 1.34770 -2.82630 -0.73024 -1.03883 3.14152 1.03873 3.10081 0.99797 -1.10483 1.10466 -0.99817 -3.10097 -1.03849 -3.14134 1.03906 3.10108 0.99824 -1.10454 1.10495 -0.99789 -3.10067 0.00008 -0.00004 0.00001 0.00011 -0.00008 0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00003 0.00002 -0.00003 -0.00003 0.00004 -0.00005 0.00002 0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00015 -0.00013 -0.00002 0.00024 -0.00022 0.00001 0.00015 -0.00016 -0.00001 0.00020 -0.00019 0.00001 -0.00007 0.00006 0.00004 -0.00014 0.00010 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00016 0.00008 0.00005 0.00015 0.00004 0.00003 0.00005 0.00009 0.00008 0.00007 0.00007 0.00006 0.00002 0.00005 0.00002 0.00002 0.00007 0.00000 0.00003 -0.00004 0.00005 0.00005 0.00003 -0.00004 -0.00005 0.00004 0.00007 0.00004 0.00008 -0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00001 0.00017 -0.00018 0.00002 0.00023 -0.00024 -0.00002 0.00009 -0.00008 -0.00003 0.00010 -0.00007 -0.00002 -0.00019 0.00020 0.00000 -0.00026 0.00025 -0.00006 -0.00001 0.00008 -0.00002 -0.00001 0.00003 -0.00007 -0.00002 0.00007 0.00004 -0.00007 0.00005 -0.00005 0.00007 -0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00006 0.00007 0.00000 0.00002 -0.00001 0.00015 -0.00004 -0.00015 0.00003 0.00006 -0.00005 -0.00004 -0.00018 0.00016 -0.00006 0.00003 0.00009 -0.00004 0.00005 0.00000 0.00001 -0.00003 0.00001 -0.00007 0.00006 0.00002 0.00001 -0.00002 0.00001 -0.00056 -0.00059 -0.00016 -0.00019 0.00058 0.00057 0.00018 0.00017 -0.00070 -0.00078 -0.00070 -0.00030 -0.00038 -0.00030 -0.00055 -0.00094 -0.00002 -0.00042 0.00057 0.00038 0.00004 -0.00015 -0.00146 -0.00147 -0.00137 -0.00093 -0.00094 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0.00035 0.00002 -0.00019 -0.00081 -0.00032 -0.00094 -0.00189 -0.00188 -0.00188 -0.00176 -0.00175 -0.00175 -0.00025 0.00008 -0.00032 0.00000 -0.00199 -0.00210 -0.00199 -0.00191 -0.00203 -0.00191 -0.00185 -0.00178 -0.00194 -0.00218 -0.00211 -0.00227 0.00018 0.00078 0.00033 0.00093 0.00126 0.00131 0.00113 0.00110 0.00115 0.00097 0.00161 0.00136 0.00152 0.00100 0.00076 0.00091 -0.00004 -0.00007 -0.00014 0.00005 0.00001 -0.00005 0.00001 -0.00002 -0.00008 -0.00015 -0.00015 -0.00024 -0.00004 -0.00005 -0.00014 -0.00007 -0.00008 -0.00017 2.69670 2.69669 2.89061 2.69674 2.69669 2.89062 2.69670 2.88304 2.88305 2.69670 2.88304 2.88304 2.93531 2.08764 2.08764 2.93531 2.08765 2.08762 2.09592 2.08760 2.07947 2.07949 2.09594 2.08753 2.08752 2.09594 2.07951 2.09592 2.07947 2.08759 2.08880 2.09040 2.08880 2.08880 2.09040 2.08880 2.08574 2.09883 2.09861 2.08574 2.09876 2.09868 2.09858 2.11447 2.07011 2.09860 2.11443 2.07014 2.09861 2.11428 2.07028 2.09858 2.11439 2.07020 1.97346 1.92193 1.92199 1.90209 1.90209 1.83715 1.97346 1.92196 1.92198 1.90209 1.90209 1.83712 1.94940 1.93977 1.96436 1.86255 1.87351 1.86895 1.96432 1.94938 1.93985 1.87351 1.86892 1.86258 1.93989 1.94939 1.96423 1.86262 1.86894 1.87349 1.94942 1.96431 1.93979 1.87350 1.86258 1.86896 1.93644 1.94150 1.93644 1.88816 1.87065 1.88817 1.93643 1.94149 1.93645 1.88817 1.87065 1.88816 -0.02430 3.11035 3.11469 -0.03384 0.02433 -3.11063 -3.11467 0.03357 1.57158 -2.57921 -0.56087 -1.57263 0.55977 2.57811 -0.02433 3.11055 3.11460 -0.03371 0.02435 -3.11039 -3.11457 0.03387 1.57219 -2.57857 -0.56025 -1.57209 0.56034 2.57866 0.02448 -3.11057 -3.11034 0.03780 1.79956 -2.40564 -0.30941 -1.34887 0.72912 2.82535 -0.31282 1.79610 -2.40903 2.82217 -1.35210 0.72595 -0.02453 3.11039 3.11058 -0.03768 2.40952 -1.79553 0.31331 -0.72554 1.35260 -2.82175 -1.79963 0.30931 2.40553 1.34870 -2.82555 -0.72933 -1.03887 3.14145 1.03859 3.10085 0.99799 -1.10487 1.10467 -0.99819 -3.10106 -1.03864 -3.14150 1.03882 3.10104 0.99818 -1.10468 1.10488 -0.99797 -3.10084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000046 0.004863 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.955846e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 4 5 5 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 3 5 7 4 6 8 4 9 10 6 11 12 13 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.427 1.427 1.5297 1.427 1.427 1.5297 1.427 1.5257 1.5257 1.427 1.5257 1.5257 1.5534 1.1047 1.1047 1.5534 1.1047 1.1047 1.1091 1.1047 1.1004 1.1004 1.1091 1.1046 1.1046 1.1091 1.1004 1.1091 1.1004 1.1047 1.1053 1.1062 1.1053 1.1053 1.1062 1.1053 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 6 1 1 4 2 2 3 1 1 6 2 2 5 1 1 1 13 13 15 2 2 2 14 14 17 3 3 3 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 7 7 7 31 31 32 8 8 8 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 14 14 14 14 14 14 5 7 7 6 8 8 4 9 9 3 10 10 6 11 11 5 12 12 13 15 16 15 16 16 14 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 119.5008 120.241 120.258 119.5005 120.2256 120.2737 120.2404 121.1492 118.6092 120.2452 121.1384 118.6154 120.2441 121.1604 118.5943 120.2389 121.174 118.5858 113.078 110.1209 110.1174 108.978 108.9792 105.262 113.0785 110.1247 110.1137 108.9752 108.9822 105.261 111.6918 111.1338 112.5476 106.7259 107.3458 107.0826 112.5417 111.6909 111.1395 107.3442 107.083 106.7286 111.1348 111.6889 112.5511 106.7264 107.0786 107.3476 111.691 112.5587 111.1274 107.3494 106.7226 107.078 110.9474 111.2251 110.9441 108.1914 107.1891 108.1917 110.9489 111.2249 110.9428 108.1915 107.1891 108.1917 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 3 3 7 7 3 3 3 5 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 1 1 9 9 1 1 1 4 4 4 2 2 2 3 3 3 1 1 11 11 1 1 1 6 6 6 2 2 2 5 5 5 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 8 8 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 9 4 9 6 11 6 11 13 15 16 13 15 16 3 10 3 10 5 12 5 12 14 17 18 14 17 18 2 10 2 10 19 20 21 19 20 21 22 23 24 22 23 24 2 12 2 12 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -1.4052 178.1927 178.4363 -1.9658 1.4046 -178.2056 -178.4368 1.953 90.0947 -147.7259 -32.0836 -90.065 32.1143 147.7567 -1.4069 178.2276 178.433 -1.9325 1.4062 -178.1659 -178.4336 1.9943 90.1878 -147.6333 -31.992 -89.9735 32.2054 147.8466 1.4168 -178.2268 -178.1911 2.1653 103.2209 -137.7127 -17.6143 -77.1748 41.8915 161.99 -17.8175 103.0107 -137.9163 161.8228 -77.349 41.724 -1.4156 178.1675 178.2045 -2.2124 137.9829 -102.9514 17.8865 -41.6336 77.4322 -161.73 -103.2032 17.6438 137.7394 77.2177 -161.9352 -41.8397 -59.5206 179.9961 59.5146 177.6631 57.1797 -63.3018 63.2922 -57.1911 -177.6727 -59.5014 -179.9857 59.5339 177.679 57.1947 -63.2857 63.3093 -57.1751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1.17430 0.81375 0.74973 0.40932 0.90269 0.93261 0.79117 -0.09837 -0.07492 0.17931 1.17430 0.81375 0.74971 0.40954 0.90264 0.93254 0.79115 -0.09850 -0.07479 0.17954 1.17429 0.81377 0.74997 0.38873 0.92321 0.90848 0.79318 -0.06147 -0.05161 0.21539 1.17429 0.81377 0.74995 0.38899 0.92319 0.90840 0.79313 -0.06164 -0.05202 0.21526 1.17429 0.81377 0.74996 0.38894 0.92315 0.90840 0.79314 -0.06145 -0.05194 0.21536 1.17429 0.81377 0.74997 0.38880 0.92320 0.90848 0.79312 -0.06183 -0.05160 0.21539 1.17418 0.81414 0.71794 0.69432 0.88173 0.94136 0.88535 0.12271 0.25299 0.14695 1.17418 0.81414 0.71793 0.69437 0.88169 0.94135 0.88530 0.12297 0.25311 0.14669 1.17413 0.81423 0.72157 0.72027 0.92999 0.90560 0.92362 0.24536 0.19853 0.25526 1.17413 0.81423 0.72157 0.72032 0.93001 0.90558 0.92363 0.24519 0.19852 0.25544 1.17413 0.81423 0.72157 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:36C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s3;s4;s5;s6;s7;s8;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.864608 0.000000 1.426968 2.474668 0.000000 2.474615 1.426961 1.427020 0.000000 1.427028 2.474650 2.465393 2.848553 0.000000 2.474696 1.427049 2.848654 2.465401 1.427001 0.000000 1.529676 4.394201 2.564143 3.876449 2.564413 3.876650 0.000000 4.394203 1.529679 3.876352 2.563941 3.876759 2.564634 5.923839 0.000000 2.572195 3.858418 1.525673 2.539500 3.874152 4.373867 2.986935 5.100989 0.000000 3.858447 2.572049 2.539578 1.525668 4.373775 3.874080 5.101301 2.986315 2.888692 0.000000 2.572401 3.858321 3.874247 4.373778 1.525686 2.539300 2.987645 5.101515 5.143896 5.899234 0.000000 3.858264 2.572597 4.373871 3.874362 2.539195 1.525694 5.101155 2.988356 5.899326 5.143945 2.887670 0.000000 2.572096 5.213336 3.425145 4.692241 3.425150 4.692257 1.553367 6.695099 3.614973 5.832974 3.615325 5.832850 0.000000 5.213387 2.572105 4.692759 3.425779 4.691825 3.424565 6.695172 1.553365 5.833853 3.616252 5.832085 3.614103 7.706082 0.000000 2.173212 4.881466 3.415599 4.600623 2.709210 4.103583 1.104689 6.385597 3.982059 5.917873 2.613621 5.097807 2.179308 7.027702 0.000000 2.173193 4.881284 2.708663 4.103116 3.415905 4.600793 1.104723 6.385197 2.612433 5.097850 3.982903 5.917698 2.179348 7.028004 1.755915 0.000000 4.881657 2.173257 4.600431 3.415167 4.104178 2.709992 6.385745 1.104682 5.917238 3.980808 5.099008 2.615673 7.027763 2.179265 6.769368 6.992663 0.000000 4.881065 2.173152 4.102519 2.707901 4.600971 3.416345 6.384999 1.104729 5.096702 2.610521 5.918350 3.984245 7.027727 2.179390 6.992349 6.767535 1.755902 0.000000 3.205925 4.310893 2.192854 2.986142 4.460861 4.899798 3.539130 5.456544 1.109089 3.073709 5.719791 6.397605 4.415212 5.913368 4.382184 2.908003 6.382925 5.475584 0.000000 3.391398 4.118835 2.182502 2.739920 4.573171 4.863952 3.915833 5.154566 1.104680 2.616846 5.909185 6.367611 4.256276 5.995920 4.964480 3.625228 5.970963 4.914225 1.776401 0.000000 2.715075 4.652119 2.196836 3.456263 4.125850 4.913504 2.546904 5.997128 1.100406 3.956699 5.163297 6.410970 2.898192 6.797968 3.581726 2.035309 6.723596 6.042757 1.780084 1.773521 0.000000 4.651800 2.715245 3.455946 2.196774 4.913295 4.125912 5.996898 2.547065 3.956150 1.100425 6.410773 5.163628 6.797322 2.899238 6.723472 6.042841 3.581653 2.034793 4.026500 3.704258 5.034412 0.000000 4.311691 3.204382 2.987507 2.192848 4.899469 4.459658 5.458251 3.536030 3.076234 1.109100 6.397336 5.718283 5.913678 4.414349 6.384547 5.479021 4.377754 2.903523 3.474988 2.425902 4.030306 1.780089 0.000000 4.118548 3.392202 2.739195 2.182541 4.864214 4.573978 5.154254 3.916666 2.614981 1.104642 6.367793 5.910345 5.993490 4.260063 5.971753 4.914597 4.964671 3.624119 2.421731 2.407798 3.702298 1.773510 1.776410 0.000000 3.392720 4.117764 4.574109 4.863837 2.182497 2.738232 3.918532 5.153677 5.910540 6.367238 1.104643 2.612907 4.260091 5.991267 3.627971 4.966913 4.914867 5.971995 6.577653 6.552660 5.964874 6.791271 6.779619 6.980689 0.000000 3.204294 4.312025 4.459607 4.899607 2.192839 2.987775 3.536494 5.459202 5.717740 6.397551 1.109101 3.075929 4.412670 5.913358 2.905064 4.379537 5.481462 6.385490 6.118746 6.575235 5.781108 6.819110 7.036606 6.780076 1.776387 0.000000 2.716071 4.651722 4.126511 4.913554 2.196892 3.455633 2.549374 5.996967 5.164084 6.411123 1.100408 3.954931 2.898213 6.796784 2.039803 3.584913 6.043422 6.723697 5.785267 5.963046 4.948160 7.058426 6.818900 6.792612 1.773447 1.780116 0.000000 4.311000 3.206176 4.899962 4.461079 2.986097 2.192862 5.457085 3.540175 6.397860 5.719708 3.072827 1.109089 5.912563 4.413994 5.477475 6.383538 2.910266 4.384602 7.037049 6.780231 6.819408 5.784336 6.119199 6.577541 2.419862 3.474864 4.025032 0.000000 4.652109 2.715898 4.913818 4.126487 3.456018 2.196974 5.997289 2.549161 6.411385 5.163829 3.955605 1.100382 6.797309 2.897324 6.043513 6.723995 2.040128 3.584872 6.819410 6.792527 7.058759 4.948188 5.782458 5.964786 3.700095 4.029704 5.033222 1.780104 0.000000 4.118107 3.391774 4.863512 4.573167 2.739101 2.182446 5.154125 3.917513 6.366966 5.909207 2.615189 1.104688 5.993939 4.255912 4.914647 5.971272 3.629037 4.966574 6.779438 6.980210 6.791205 5.962951 6.575554 6.552398 2.405117 2.424977 3.702497 1.776369 1.773455 0.000000 2.839944 5.176659 3.243520 4.462228 3.860827 4.929216 2.205071 6.591039 3.146891 5.395057 4.365296 6.185267 1.105317 7.696330 3.104448 2.552170 6.977616 6.750366 4.074929 3.547896 2.389068 6.416121 5.295371 5.555189 4.927348 5.241263 3.808421 6.238397 7.068792 6.521164 0.000000 3.530705 6.273763 4.378467 5.710395 4.378537 5.710455 2.209238 7.770971 4.347032 6.798957 4.347514 6.798793 1.106176 8.728785 2.517388 2.517494 8.113824 8.113626 5.020917 5.009725 3.456340 7.790095 6.876989 6.853318 5.013737 5.018007 3.457062 6.875608 7.790132 6.853754 1.791304 0.000000 2.839849 5.176676 3.860884 4.929271 3.243320 4.462119 2.205032 6.591268 4.365098 6.185302 3.146886 5.394868 1.105321 7.695893 2.552151 3.104466 6.750639 6.978513 5.243470 4.923735 3.809054 7.068875 6.238961 6.520725 3.552089 4.072687 2.386998 5.294022 6.415804 5.556006 1.779203 1.791311 0.000000 5.176379 2.839830 4.462790 3.244432 4.928221 3.859752 6.590808 2.205089 5.396346 3.149414 6.183654 4.363382 7.696086 1.105316 6.977222 6.750357 3.104432 2.552351 5.295110 5.558976 6.416816 2.390746 4.076151 3.553144 6.517996 6.237282 7.067902 5.241899 3.807282 4.921892 7.639567 8.675988 7.843231 0.000000 6.273802 3.530709 5.710671 4.378768 5.710249 4.378274 7.771031 2.209234 6.799400 4.347613 6.798456 4.347002 8.728760 1.106175 8.113803 8.113844 2.517430 2.517438 6.875923 6.855281 7.790532 3.456952 5.019039 5.012742 6.851526 6.877222 7.789769 5.020423 3.456551 5.010355 8.676170 9.769672 8.675969 1.791304 0.000000 5.177103 2.839988 4.930378 3.862017 4.461686 3.242474 6.591714 2.205013 6.187035 4.367050 5.393738 3.144397 7.696217 1.105321 6.750938 6.979190 2.551978 3.104481 6.240435 6.523689 7.069971 3.810389 5.243228 4.928744 5.551904 5.294867 6.415345 4.071784 2.385617 3.546363 7.843788 8.676292 7.638533 1.779203 1.791310 0.000000 0.9228128 0.5392164 0.3624163 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7837 LenP2D= 25979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.19D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -545.517809450324 -545.656878329453 -0.139068879129 -545.912175115791 -0.255296786337 -545.912289277796 -0.000114162005 -545.913175248040 -0.000885970244 -545.913200421662 -0.000025173622 -545.913203525819 -0.000003104157 -545.913377937022 -0.000174411203 -545.913378795429 -0.000000858407 -545.913378519637 0.000000275793 -545.913378971955 -0.000000452318 -545.913378974450 -0.000000002495 -545.913378974646 -0.000000000196 -545.913378974644 0.000000000003 -545.913378974642 0.000000000001 -545.913378975 15 5.439782620358e+02 -3.138057257379e+03 1.112301563722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34854791e-05 -3.39623992e-05 6.52930431e-04 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 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 -0.009034388 -0.000108430 0.006211841 0.009062064 0.000086012 -0.006080325 -0.007629025 0.009318311 -0.002202033 0.007687401 0.009365540 0.002133667 -0.007653939 -0.009294564 -0.002253743 0.007594503 -0.009227159 0.002226091 -0.007464496 -0.000051923 0.011702586 0.007364469 -0.000020231 -0.011699559 -0.004005066 0.010978815 -0.006972219 0.003978631 0.010849726 0.006941365 -0.003923970 -0.010896134 -0.006910908 0.004069638 -0.010994702 0.007013987 -0.008949818 -0.000011910 -0.002630338 0.008838042 0.000105181 0.002574036 -0.000310477 -0.007838474 0.000093105 -0.000320521 0.007853744 0.000106655 0.000342289 -0.007883770 -0.000124715 0.000312663 0.007848697 -0.000084930 -0.001542774 0.006548375 0.006757335 0.005784865 0.005082885 0.000292357 -0.007124810 -0.004127443 0.002476602 0.007187568 -0.004098323 -0.002462678 0.001579187 0.006516312 -0.006754089 -0.005824839 0.005106691 -0.000263320 0.005799336 -0.005094394 0.000271392 -0.001596262 -0.006516691 0.006763078 -0.007114862 0.004103029 0.002450128 0.001543943 -0.006580875 -0.006841052 0.007077721 0.004117669 -0.002479904 -0.005774554 -0.005084418 -0.000278220 0.002162679 0.005419941 -0.003638782 -0.008346052 0.000006851 -0.000548944 0.002181002 -0.005388749 -0.003614608 -0.002154426 0.005368168 0.003605916 0.008378123 -0.000002673 0.000567129 -0.002173845 -0.005455083 0.003653096 0.011702586 0.005776615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -545.928079947685 -545.928098320776 -0.000018373091 -545.928098259438 0.000000061338 -545.928098391292 -0.000000131854 -545.928098394416 -0.000000003124 -545.928098395483 -0.000000001067 -545.928098395599 -0.000000000116 -545.928098395622 -0.000000000023 -545.928098396 8 5.428380019850e+02 -3.099371607250e+03 1.093607716229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.17439 0.81382 0.74738 0.45780 0.88693 0.91221 0.78085 -0.08584 -0.08140 0.19733 1.17439 0.81382 0.74738 0.45780 0.88693 0.91220 0.78085 -0.08582 -0.08140 0.19734 1.17438 0.81384 0.74765 0.44569 0.90611 0.89131 0.78290 -0.07257 -0.05854 0.22307 1.17438 0.81384 0.74765 0.44572 0.90612 0.89131 0.78290 -0.07242 -0.05878 0.22301 1.17438 0.81384 0.74764 0.44575 0.90613 0.89128 0.78290 -0.07251 -0.05875 0.22299 1.17438 0.81384 0.74764 0.44573 0.90612 0.89128 0.78290 -0.07269 -0.05845 0.22306 1.17424 0.81417 0.71742 0.69927 0.86337 0.93433 0.87710 0.11841 0.25695 0.14130 1.17424 0.81417 0.71742 0.69925 0.86336 0.93433 0.87710 0.11841 0.25696 0.14129 1.17418 0.81426 0.71980 0.74275 0.92286 0.89223 0.91600 0.23921 0.19519 0.24487 1.17418 0.81426 0.71980 0.74278 0.92286 0.89224 0.91601 0.23897 0.19515 0.24510 1.17418 0.81426 0.71980 0.74281 0.92288 0.89221 0.91601 0.23914 0.19511 0.24511 1.17418 0.81426 0.71980 0.74277 0.92289 0.89219 0.91600 0.23944 0.19516 0.24483 1.17427 0.81435 0.72619 0.68319 0.89803 0.92088 0.87588 0.19383 0.24141 0.15310 1.17427 0.81435 0.72619 0.68319 0.89803 0.92089 0.87588 0.19382 0.24141 0.15310 0.51656 0.26099 0.51656 0.26117 0.51656 0.26111 0.51656 0.26107 0.50818 0.25828 0.51157 0.25458 0.51471 0.24747 0.51470 0.24753 0.50817 0.25824 0.51160 0.25453 0.51161 0.25443 0.50817 0.25822 0.51470 0.24745 0.50819 0.25827 0.51472 0.24738 0.51157 0.25449 0.51119 0.26785 0.51165 0.27397 0.51120 0.26791 0.51119 0.26787 0.51165 0.27397 0.51120 0.26788 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 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 0.196528 0.196503 0.146161 0.146267 0.146351 0.146199 -0.596568 -0.596554 -0.861354 -0.861343 -0.861519 -0.861535 -0.681132 -0.681136 0.222443 0.222277 0.222330 0.222373 0.233533 0.233853 0.237819 0.237769 0.233588 0.233872 0.233962 0.233612 0.237841 0.233544 0.237896 0.233939 0.220959 0.214388 0.220893 0.220942 0.214387 0.220915 0.00000 -2.20242563e-05 -7.28270879e-05 2.44437615e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0002 0.0001 0.0002 -83.4240 -82.1124 -90.1824 0.0011 -1.6150 -0.0022 1.8156 3.1272 -4.9428 0.0011 -1.6150 -0.0022 0.0256 -0.0303 -0.0702 0.0089 0.0040 -0.0230 0.0081 -0.0038 -0.0218 -0.0013 -2655.1585 -1574.9524 -252.4014 0.1130 -44.1803 0.0639 0.0797 -27.4756 0.0385 -716.0901 -503.5831 -288.2048 0.0360 -10.4489 0.0426 0 -545.9280984 5.367E-9 2.364E-5 1.3498738,2.3249862,-3.67486,0.0008389,-1.2006849,-0.0016411 C01 [X(C14H22)] -0.000022 -0.0000728 0.0000244 @ -0.000009358 -0.000013314 -0.000003210 0.000007162 -0.000015759 0.000001726 0.000013798 0.000032731 0.000002218 -0.000020299 0.000035365 -0.000035383 -0.000009926 -0.000003324 -0.000015894 0.000017787 0.000001918 0.000047334 -0.000029711 -0.000030323 -0.000008742 0.000029161 -0.000059219 0.000009841 0.000014581 -0.000030720 -0.000038430 -0.000017721 -0.000024839 0.000056352 -0.000022972 0.000059323 -0.000024206 0.000025475 0.000065958 0.000007991 0.000028988 -0.000000612 0.000061043 -0.000028949 0.000010098 -0.000060962 0.000002161 -0.000020607 0.000001438 -0.000002762 -0.000034832 0.000000558 -0.000006085 -0.000045128 -0.000006175 0.000006095 -0.000057217 0.000004750 0.000007484 0.000020683 0.000013226 0.000024181 0.000021179 0.000003787 0.000033054 0.000020982 -0.000002395 -0.000038446 0.000031349 0.000010264 -0.000010830 0.000018868 -0.000012347 -0.000024500 0.000024253 -0.000000738 0.000005684 -0.000014761 0.000004280 0.000000230 -0.000019788 0.000015095 0.000003005 0.000014453 0.000019290 0.000003289 -0.000020059 -0.000016764 0.000005166 0.000026337 -0.000026363 -0.000005665 -0.000011227 -0.000007445 0.000001667 0.000007501 -0.000013131 -0.000005243 -0.000001174 -0.000018825 -0.000004965 -0.000001672 -0.000017429 -0.000006172 0.000012666 0.000009406 0.000005582 -0.000002083 0.000019085 0.000009054 0.000002997 0.000020755 168.14979999999997 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:36C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s3;s4;s5;s6;s7;s8;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000036643 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:36C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s3;s4;s5;s6;s7;s8;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24459.inp" -scrdir="/scratch/" chk=000036643-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 000036643 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000063 0.000024 0.013766 0.003505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.180160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.9977942617 184 424 184 53 53 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 36 36 36 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 0 168.14979999999997 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:36C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s3;s4;s5;s6;s7;s8;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.864608 0.000000 1.426968 2.474668 0.000000 2.474614 1.426961 1.427020 0.000000 1.427028 2.474650 2.465393 2.848553 0.000000 2.474696 1.427049 2.848654 2.465401 1.427001 0.000000 1.529677 4.394201 2.564143 3.876449 2.564413 3.876650 0.000000 4.394203 1.529679 3.876353 2.563942 3.876759 2.564635 5.923840 0.000000 2.572195 3.858417 1.525672 2.539500 3.874151 4.373866 2.986935 5.100989 0.000000 3.858447 2.572049 2.539578 1.525668 4.373774 3.874080 5.101301 2.986315 2.888692 0.000000 2.572401 3.858322 3.874248 4.373778 1.525686 2.539300 2.987646 5.101516 5.143896 5.899234 0.000000 3.858263 2.572597 4.373871 3.874362 2.539194 1.525694 5.101155 2.988356 5.899325 5.143944 2.887670 0.000000 2.572097 5.213336 3.425145 4.692241 3.425151 4.692258 1.553367 6.695099 3.614973 5.832975 3.615326 5.832851 0.000000 5.213386 2.572105 4.692759 3.425778 4.691824 3.424565 6.695173 1.553365 5.833852 3.616251 5.832085 3.614103 7.706082 0.000000 2.173212 4.881466 3.415599 4.600623 2.709211 4.103584 1.104690 6.385597 3.982059 5.917873 2.613621 5.097807 2.179309 7.027702 0.000000 2.173193 4.881284 2.708663 4.103116 3.415905 4.600793 1.104724 6.385198 2.612433 5.097850 3.982904 5.917698 2.179349 7.028004 1.755916 0.000000 4.881657 2.173258 4.600431 3.415166 4.104178 2.709992 6.385745 1.104683 5.917237 3.980808 5.099007 2.615672 7.027764 2.179265 6.769368 6.992663 0.000000 4.881064 2.173152 4.102519 2.707901 4.600971 3.416345 6.385000 1.104728 5.096702 2.610520 5.918350 3.984245 7.027728 2.179389 6.992350 6.767535 1.755903 0.000000 3.205925 4.310892 2.192854 2.986142 4.460860 4.899797 3.539130 5.456544 1.109090 3.073709 5.719791 6.397604 4.415212 5.913368 4.382184 2.908002 6.382925 5.475584 0.000000 3.391399 4.118835 2.182502 2.739921 4.573171 4.863952 3.915833 5.154566 1.104681 2.616847 5.909186 6.367611 4.256276 5.995920 4.964480 3.625228 5.970963 4.914226 1.776401 0.000000 2.715075 4.652119 2.196836 3.456263 4.125850 4.913504 2.546903 5.997129 1.100406 3.956700 5.163298 6.410970 2.898192 6.797968 3.581727 2.035309 6.723596 6.042758 1.780084 1.773521 0.000000 4.651800 2.715245 3.455946 2.196774 4.913295 4.125912 5.996898 2.547066 3.956150 1.100425 6.410773 5.163628 6.797323 2.899237 6.723472 6.042841 3.581654 2.034793 4.026500 3.704258 5.034412 0.000000 4.311691 3.204381 2.987507 2.192848 4.899469 4.459658 5.458251 3.536030 3.076234 1.109100 6.397336 5.718282 5.913678 4.414348 6.384548 5.479021 4.377754 2.903523 3.474988 2.425902 4.030306 1.780089 0.000000 4.118548 3.392202 2.739195 2.182541 4.864214 4.573978 5.154254 3.916666 2.614981 1.104642 6.367793 5.910345 5.993490 4.260062 5.971754 4.914598 4.964671 3.624119 2.421732 2.407798 3.702298 1.773509 1.776410 0.000000 3.392720 4.117764 4.574109 4.863837 2.182498 2.738232 3.918533 5.153678 5.910539 6.367238 1.104642 2.612907 4.260092 5.991267 3.627971 4.966913 4.914867 5.971996 6.577652 6.552661 5.964874 6.791272 6.779619 6.980689 0.000000 3.204294 4.312024 4.459607 4.899607 2.192839 2.987775 3.536495 5.459202 5.717740 6.397551 1.109102 3.075929 4.412671 5.913357 2.905064 4.379537 5.481461 6.385490 6.118746 6.575235 5.781108 6.819110 7.036605 6.780076 1.776387 0.000000 2.716072 4.651722 4.126512 4.913554 2.196892 3.455633 2.549374 5.996968 5.164084 6.411123 1.100408 3.954931 2.898214 6.796784 2.039803 3.584913 6.043422 6.723697 5.785267 5.963047 4.948160 7.058426 6.818900 6.792612 1.773447 1.780116 0.000000 4.311000 3.206176 4.899962 4.461079 2.986096 2.192862 5.457086 3.540175 6.397859 5.719708 3.072827 1.109089 5.912563 4.413993 5.477475 6.383538 2.910266 4.384602 7.037049 6.780231 6.819408 5.784336 6.119199 6.577541 2.419863 3.474864 4.025032 0.000000 4.652109 2.715898 4.913818 4.126487 3.456018 2.196973 5.997289 2.549161 6.411385 5.163828 3.955605 1.100382 6.797310 2.897324 6.043513 6.723995 2.040129 3.584872 6.819410 6.792528 7.058759 4.948188 5.782458 5.964786 3.700095 4.029704 5.033221 1.780105 0.000000 4.118106 3.391774 4.863512 4.573167 2.739101 2.182446 5.154125 3.917512 6.366965 5.909207 2.615189 1.104688 5.993939 4.255912 4.914647 5.971273 3.629037 4.966574 6.779437 6.980210 6.791205 5.962951 6.575554 6.552398 2.405117 2.424977 3.702497 1.776369 1.773454 0.000000 2.839945 5.176659 3.243520 4.462228 3.860827 4.929217 2.205070 6.591039 3.146890 5.395057 4.365297 6.185266 1.105316 7.696329 3.104448 2.552170 6.977616 6.750366 4.074929 3.547896 2.389068 6.416121 5.295371 5.555189 4.927348 5.241263 3.808421 6.238396 7.068792 6.521164 0.000000 3.530705 6.273762 4.378467 5.710395 4.378537 5.710455 2.209238 7.770971 4.347032 6.798958 4.347515 6.798793 1.106175 8.728785 2.517388 2.517495 8.113824 8.113626 5.020917 5.009725 3.456340 7.790095 6.876989 6.853318 5.013736 5.018007 3.457062 6.875607 7.790132 6.853754 1.791303 0.000000 2.839850 5.176676 3.860885 4.929272 3.243320 4.462119 2.205032 6.591269 4.365098 6.185302 3.146886 5.394868 1.105321 7.695893 2.552151 3.104467 6.750639 6.978513 5.243470 4.923735 3.809054 7.068876 6.238961 6.520725 3.552088 4.072687 2.386998 5.294022 6.415804 5.556006 1.779204 1.791310 0.000000 5.176379 2.839830 4.462790 3.244432 4.928221 3.859751 6.590809 2.205089 5.396345 3.149413 6.183654 4.363381 7.696087 1.105316 6.977223 6.750357 3.104432 2.552350 5.295110 5.558977 6.416816 2.390746 4.076150 3.553144 6.517997 6.237281 7.067902 5.241899 3.807282 4.921892 7.639567 8.675988 7.843231 0.000000 6.273802 3.530710 5.710671 4.378768 5.710249 4.378274 7.771032 2.209234 6.799401 4.347613 6.798456 4.347002 8.728761 1.106176 8.113804 8.113845 2.517430 2.517437 6.875923 6.855282 7.790533 3.456953 5.019039 5.012743 6.851526 6.877222 7.789769 5.020423 3.456551 5.010355 8.676170 9.769672 8.675969 1.791305 0.000000 5.177103 2.839988 4.930377 3.862016 4.461686 3.242474 6.591714 2.205013 6.187035 4.367049 5.393738 3.144396 7.696218 1.105320 6.750938 6.979190 2.551979 3.104481 6.240434 6.523689 7.069971 3.810389 5.243227 4.928743 5.551904 5.294866 6.415345 4.071784 2.385617 3.546363 7.843788 8.676291 7.638533 1.779203 1.791310 0.000000 C14H22 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 0 168.14979999999997 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:36C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s3;s4;s5;s6;s7;s8;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9228129 0.5392164 0.3624163 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= 8256 NPrTT= 40830 LenC2= 7837 LenP2D= 25979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.19D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -545.569924981936 -545.696214227559 -0.126289245623 -545.927032434518 -0.230818206959 -545.927171780557 -0.000139346040 -545.927866161136 -0.000694380579 -545.927890433930 -0.000024272794 -545.927894290379 -0.000003856449 -545.928087835931 -0.000193545553 -545.928088774471 -0.000000938540 -545.928088741701 0.000000032770 -545.928088790360 -0.000000048659 -545.928088792346 -0.000000001986 -545.928088792864 -0.000000000518 -545.928088792852 0.000000000012 -545.928088792850 0.000000000002 -545.928088793 15 5.428380868173e+02 -3.099371741243e+03 1.093607771372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024842. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 2.71D+02 9.62D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 6.88D+01 1.89D+00. 108 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 8.17D-02 5.01D-02. 108 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 1.54D-05 4.43D-04. 48 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 2.05D-09 4.12D-06. 3 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 1.44D-13 4.14D-08. 1 vectors produced by pass 6 Test12= 6.94D-15 1.00D-09 XBig12= 1.44D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 484 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.934 -0.003 173.566 6.251 -0.002 101.065 302.905 -0.008 310.079 23.202 0.009 171.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2188.900S Thu May 4 23:04:15 2017 -9.89291 -9.89289 -9.89266 -9.89262 -9.89103 -9.89101 -9.88758 -9.88758 -9.88027 -9.88026 -9.88025 -9.88024 -9.87935 -9.87935 -0.77198 -0.71791 -0.70939 -0.67913 -0.64521 -0.64443 -0.63150 -0.59479 -0.56597 -0.56325 -0.53047 -0.48216 -0.47689 -0.44536 -0.40513 -0.38911 -0.38879 -0.37313 -0.36825 -0.36514 -0.36102 -0.35148 -0.34889 -0.34106 -0.33686 -0.33141 -0.33008 -0.32310 -0.32116 -0.31953 -0.31492 -0.29824 -0.29060 -0.28666 -0.26735 -0.26503 -0.25822 -0.18506 -0.18379 -0.01324 -0.01259 0.07404 0.09174 0.09177 0.09752 0.10543 0.11151 0.11228 0.11870 0.12936 0.13764 0.13976 0.14152 0.14860 0.14915 0.14929 0.15192 0.15579 0.16626 0.17948 0.17977 0.18314 0.18330 0.19346 0.20534 0.20601 0.21070 0.21133 0.21805 0.22671 0.23515 0.26356 0.26563 0.26609 0.26908 0.26930 0.28930 0.30629 0.30690 0.31624 0.31671 0.32009 0.32455 0.32937 0.33138 0.33647 0.34661 0.36312 0.36416 0.37087 0.37794 0.40214 0.40959 0.41024 0.41584 0.43743 0.43806 0.44069 0.44620 0.45665 0.46189 0.46194 0.48911 0.50935 0.52463 0.52835 0.53483 0.53751 0.53896 0.56028 0.60204 0.63172 0.65836 0.66993 0.68299 0.70746 0.79837 0.80602 0.84008 0.84523 0.87990 0.89366 0.90144 0.97136 0.98390 0.99542 1.01537 1.02037 1.02827 1.04653 1.04870 1.08169 1.09404 1.09415 1.09548 1.12633 1.13375 1.14695 1.14981 1.15312 1.16858 1.16994 1.19355 1.19850 1.20823 1.21038 1.23931 1.26470 1.27550 1.27871 1.28277 1.34925 1.37204 1.40724 1.41422 1.44095 22.34448 22.59048 22.59284 22.60348 22.62939 22.64105 22.66173 22.66780 22.66950 22.67035 22.68143 22.75512 22.76404 22.90628 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 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 0.196488 0.196463 0.146175 0.146281 0.146366 0.146214 -0.596546 -0.596532 -0.861361 -0.861349 -0.861525 -0.861542 -0.681115 -0.681119 0.222437 0.222271 0.222324 0.222367 0.233537 0.233857 0.237819 0.237769 0.233591 0.233876 0.233965 0.233614 0.237841 0.233547 0.237896 0.233943 0.220951 0.214386 0.220885 0.220935 0.214385 0.220907 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 C C C C C C C C C C C C C C 0.196488 0.196463 0.146175 0.146281 0.146366 0.146214 -0.151838 -0.151842 -0.156148 -0.156114 -0.156104 -0.156157 -0.024892 -0.024892 0.00000 -2.24425975e-05 7.25616348e-05 -2.53946522e-05 1.86933807e+02 -2.76308619e-03 1.73565507e+02 6.25074733e+00 -2.45001765e-03 1.01065225e+02 -0.0007 -0.0005 -0.0001 15.1806 16.0842 18.0092 60.6161 67.7972 76.7237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.6154 67.7971 75.7214 101.8504 112.1918 120.1072 121.4702 134.7152 137.9946 187.0864 212.8864 215.9199 221.0049 295.4361 343.6420 347.7366 364.7115 388.9019 400.0925 430.7461 448.0658 453.6719 493.0306 560.7209 569.1214 571.5702 581.1665 672.4133 757.0441 768.1553 770.9193 804.3544 851.4830 922.5773 965.4258 991.5951 998.9483 1006.0868 1006.5562 1016.5555 1037.7752 1047.0868 1057.8053 1062.4235 1081.9685 1082.2023 1093.3053 1101.6284 1114.1379 1249.8846 1250.0297 1257.3279 1311.1632 1320.5491 1328.0242 1351.3840 1386.8519 1389.5443 1390.6040 1394.2792 1401.6662 1403.4530 1415.5588 1424.9090 1457.5603 1461.7120 1465.6645 1468.3398 1472.4800 1475.2278 1477.6896 1482.6577 1488.4445 1488.9590 1489.4068 1502.8141 1530.3841 1535.9587 1583.0795 1585.2202 2965.4670 2966.4656 2967.1301 2967.2012 2976.4724 2976.7846 3010.5208 3010.7961 3043.8229 3044.1216 3047.4302 3047.4936 3050.3876 3050.4807 3072.8694 3073.0356 3079.8094 3080.2011 3103.0514 3103.2934 3106.0242 3106.5497 1.5740 2.4804 1.1565 1.3242 1.2697 1.5603 2.0675 2.6072 2.1804 2.2418 1.0338 1.0196 3.0118 2.9881 2.2791 3.3516 2.7083 2.4209 4.2299 2.2135 4.8536 2.2658 4.2570 3.5770 2.2057 4.0031 3.2671 4.3649 1.4651 2.4199 3.7113 1.1494 1.7507 2.3868 1.9789 1.4096 1.8766 1.3729 1.4138 1.4174 1.7190 1.6027 2.1638 2.2839 1.8081 2.4937 1.7344 2.4746 1.7292 1.3102 3.6239 1.1868 1.9248 1.5340 3.2004 4.6824 1.2890 1.1975 1.2097 1.2075 1.2070 1.1761 3.0206 5.0775 1.0941 1.0844 1.0711 1.1319 1.0464 1.0611 1.0546 1.1597 1.0824 1.0492 1.0645 1.0615 1.0780 1.0908 5.9931 6.4571 1.0448 1.0448 1.0457 1.0457 1.0351 1.0351 1.0613 1.0615 1.0915 1.0913 1.0990 1.0995 1.0914 1.0909 1.0995 1.0994 1.1008 1.1007 1.0946 1.0945 1.0944 1.0944 0.0034 0.0067 0.0039 0.0081 0.0094 0.0133 0.0180 0.0279 0.0245 0.0462 0.0276 0.0280 0.0867 0.1537 0.1586 0.2388 0.2122 0.2157 0.3989 0.2420 0.5741 0.2748 0.6097 0.6626 0.4209 0.7705 0.6502 1.1628 0.4947 0.8413 1.2996 0.4381 0.7478 1.1969 1.0867 0.8166 1.1033 0.8188 0.8439 0.8630 1.0908 1.0353 1.4265 1.5189 1.2471 1.7208 1.2215 1.7694 1.2647 1.2059 3.3363 1.1054 1.9496 1.5762 3.3256 5.0382 1.4607 1.3623 1.3783 1.3830 1.3971 1.3648 3.5661 6.0740 1.3696 1.3651 1.3556 1.4378 1.3367 1.3606 1.3568 1.5020 1.4129 1.3704 1.3913 1.4125 1.4876 1.5162 8.8492 9.5603 5.4133 5.4170 5.4240 5.4242 5.4033 5.4043 5.6673 5.6692 5.9580 5.9584 6.0131 6.0164 5.9833 5.9809 6.1168 6.1170 6.1516 6.1530 6.2097 6.2105 6.2206 6.2229 0.0011 0.0428 0.0004 3.2890 0.0000 0.0061 0.0001 0.0056 0.0006 3.5713 0.1142 0.0001 0.0000 3.0455 1.3166 0.0000 2.2968 0.0001 0.0000 0.0001 0.0000 0.0126 0.0000 0.0000 0.0000 0.2056 0.4145 2.3907 10.1949 0.1300 0.0001 0.0000 3.0346 0.0000 19.6188 0.0002 0.0000 13.3688 8.0667 0.0000 0.0000 3.3996 34.1317 0.0000 0.9531 0.0488 7.4092 0.0001 0.0001 3.2307 0.1988 0.0000 0.0000 2.8468 0.0001 0.7720 14.5441 0.0001 0.0004 16.5975 36.3023 0.0015 0.9173 8.2638 0.0000 0.0005 18.4005 40.5568 0.0001 9.2973 0.0009 41.3522 11.4993 0.0954 0.0005 5.2279 17.1450 0.0001 0.0000 0.0001 135.2810 0.0005 0.0432 23.8708 89.1739 0.0020 60.5684 0.0223 0.4939 69.1867 6.3196 0.0084 15.6535 0.0013 122.6488 0.0320 0.0040 101.4994 10.7115 85.1747 0.5181 0.0205 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 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.02 0.00 -0.03 0.00 0.00 -0.03 0.00 -0.03 -0.01 0.07 0.03 -0.01 -0.06 0.03 -0.01 -0.06 -0.03 -0.01 0.07 0.00 0.11 0.00 0.00 0.11 0.00 0.01 -0.09 -0.09 -0.01 -0.09 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