Gaussian 09 GINC-KIMIK2067 CBGUSER 000299254 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:13,14,24,23,19,20,21,22,16,17,15,18,5,6,8,9,7,11,3,4,12,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:44OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s4;s7;s2s10s11;s5;s6;s7;s8;s9;s11;s16;s17s19;s15;s18s21;s1;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29130.inp" -scrdir="/scratch/" chk=000299254.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 000299254 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 10 23 12 24 4 5 7 6 10 8 13 9 14 11 15 9 16 17 12 12 18 25 26 27 28 29 30 21 31 19 32 20 33 22 34 20 35 36 22 37 38 39 40 41 42 43 44 1.3735 1.4533 1.3976 1.455 1.4473 1.3941 1.4723 1.3945 1.4737 1.4331 1.4974 1.4338 1.4932 1.4145 1.4126 1.4194 1.4378 1.4365 1.3685 1.4531 1.4112 1.1011 1.0995 1.0999 1.0983 1.1036 1.1043 1.3897 1.0905 1.3689 1.0904 1.3684 1.0939 1.3873 1.0909 1.4266 1.0887 1.088 1.4053 1.088 1.0882 1.0962 1.095 1.0928 1.0945 1.093 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 12 4 4 5 3 3 6 3 3 8 4 4 9 3 3 11 5 5 9 6 6 8 1 1 4 7 7 12 2 2 10 5 5 5 25 25 26 6 6 6 28 28 29 7 7 21 8 8 19 9 9 20 11 11 22 16 16 20 17 17 19 15 15 22 18 18 21 1 1 1 39 39 40 2 2 2 42 42 43 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 5 7 7 6 10 10 8 13 13 9 14 14 11 15 15 9 16 16 8 17 17 4 12 12 12 18 18 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 21 31 31 19 32 32 20 33 33 22 34 34 20 35 35 19 36 36 22 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.6757 112.4868 118.9842 118.1937 122.8221 120.127 116.7146 122.9933 119.8269 121.9094 118.2281 119.6811 121.3312 118.9779 119.6829 122.4725 117.7211 119.7752 121.6802 118.5232 119.5974 121.7256 118.6511 112.4166 126.0564 121.4808 118.5761 120.5698 120.6881 121.3068 117.3791 120.9196 111.7989 111.8007 111.836 107.8418 105.8463 107.4017 113.8637 111.1567 110.6185 107.2427 107.4124 106.1655 121.2139 119.8549 118.8985 121.3317 118.5665 120.0997 121.4739 118.0406 120.4854 120.2591 118.7683 120.9396 120.1322 121.082 118.7855 119.8566 121.2279 118.9155 120.2628 120.0717 119.6603 119.6647 120.4386 119.8777 110.875 101.7007 109.3775 111.935 110.6614 111.9601 102.2453 109.9973 110.4067 111.7567 111.316 110.8206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 23 23 10 10 10 24 24 12 12 12 5 5 7 7 4 4 7 7 4 4 5 5 3 3 10 10 3 3 6 6 3 3 13 13 3 3 3 8 8 8 4 4 14 14 4 4 4 9 9 9 3 3 15 15 3 3 11 11 5 5 16 16 5 5 9 9 6 6 8 8 1 1 4 4 7 7 18 18 7 7 12 12 7 7 31 31 8 8 32 32 9 9 33 33 11 11 34 34 16 16 35 35 15 15 37 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 10 10 23 23 23 12 12 24 24 24 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 11 11 11 11 15 15 15 15 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 4 12 39 40 41 10 11 42 43 44 6 10 6 10 8 13 8 13 11 15 11 15 9 14 9 14 1 12 1 12 9 16 9 16 25 26 27 25 26 27 8 17 8 17 28 29 30 28 29 30 12 18 12 18 21 31 21 31 6 17 6 17 19 32 19 32 20 33 20 33 2 11 2 11 2 10 2 10 22 34 22 34 22 37 22 37 20 35 20 35 19 36 19 36 21 38 21 38 17 36 17 36 18 38 18 38 173.3141 -9.1423 -46.4996 -165.6604 75.8063 -104.4755 82.6715 -177.5918 63.5519 -59.0613 15.5473 -159.9219 -164.4949 20.0359 -15.074 162.7158 164.9702 -17.2399 -22.088 153.777 157.868 -26.2669 -5.3157 175.8374 169.8583 -8.9886 174.2796 -3.3919 -1.0478 -178.7193 4.7078 -173.5856 -173.1628 8.5438 -27.8281 93.1947 -146.3228 149.9957 -88.9815 31.501 -5.145 176.7343 173.7291 -4.3916 -170.6902 -49.4411 68.2416 10.455 131.7041 -110.6132 6.8385 -177.8113 -169.2211 6.1292 178.3483 -3.7568 -5.7097 172.1851 5.5708 -176.2507 -176.0821 2.0964 176.6916 -2.7768 -1.6225 178.9091 176.8814 -3.2213 -1.2565 178.6408 -2.0876 170.5133 175.2496 -12.1495 -176.7504 10.3673 7.9051 -164.9772 -2.4165 179.6514 172.835 -5.0972 1.532 -179.2995 -176.3826 2.7859 0.2162 -179.5831 179.6765 -0.1227 -0.1567 179.8544 179.9485 -0.0404 -1.9246 179.6631 175.9621 -2.4502 0.6883 -179.3225 -179.5079 0.4813 2.3816 -179.1971 -176.7903 1.6309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 264 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= 17020 NPrTT= 87300 LenC2= 15038 LenP2D= 47788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.79D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00240 0.00392 0.00562 0.00914 0.01337 0.01446 0.01485 0.01530 0.01578 0.01673 0.01721 0.01744 0.01798 0.01836 0.01898 0.01946 0.01953 0.01988 0.02028 0.02039 0.02089 0.02107 0.02126 0.02136 0.02167 0.02202 0.02247 0.02318 0.02547 0.02609 0.03647 0.04066 0.06998 0.07055 0.07302 0.07408 0.09996 0.10108 0.10582 0.10726 0.14586 0.15124 0.15549 0.15616 0.15785 0.15939 0.15981 0.15985 0.15997 0.15999 0.16004 0.16016 0.16047 0.16076 0.16120 0.16140 0.16183 0.16348 0.16664 0.17420 0.21510 0.21960 0.22109 0.22613 0.23259 0.23489 0.23791 0.24324 0.24518 0.24603 0.24747 0.24953 0.25215 0.26070 0.27201 0.30300 0.31505 0.32195 0.32850 0.33219 0.33394 0.33465 0.33619 0.33665 0.33786 0.33966 0.34130 0.34281 0.34299 0.34364 0.34468 0.34600 0.34701 0.34754 0.34847 0.34874 0.34980 0.35022 0.35040 0.35109 0.36265 0.36846 0.37618 0.38206 0.38609 0.39001 0.39438 0.39675 0.40428 0.41085 0.41819 0.43059 0.43441 0.44076 0.44829 0.46227 0.46903 0.48119 0.48941 0.49496 0.49757 0.53435 0.59448 0.63107 0.78230 RFO step: Lambda=-3.57726552D-07. 1 2 3 0.00165449 0.00000186 0.00000000 0.00000114 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.67427 2.80035 2.67894 2.80137 2.77643 2.68576 2.79415 2.69366 2.77652 2.71815 2.88173 2.72087 2.87916 2.71660 2.69936 2.74849 2.72095 2.72415 2.62648 2.73689 2.69214 2.07773 2.09374 2.08773 2.08390 2.07348 2.08886 2.65716 2.06317 2.63352 2.06588 2.63376 2.06496 2.65082 2.06651 2.70093 2.07041 2.07048 2.68280 2.07030 2.07014 2.09236 2.08037 2.08467 2.08044 2.08821 2.09010 2.02530 1.98723 2.08283 2.05634 2.14398 2.09992 2.03813 2.14271 2.08108 2.14062 2.05749 2.07160 2.14044 2.07070 2.08861 2.15192 2.04070 2.10042 2.11330 2.06860 2.09714 2.12554 2.05863 2.06549 2.08560 2.12181 2.06957 2.10873 2.10439 2.12402 2.04577 2.11112 1.94933 1.97745 1.91298 1.88275 1.86995 1.86650 1.92899 1.94662 1.95992 1.86859 1.88727 1.86859 2.12504 2.08708 2.06963 2.12642 2.08336 2.07314 2.12828 2.08740 2.06723 2.10272 2.06267 2.11722 2.09008 2.09866 2.09444 2.09433 2.09544 2.09341 2.09921 2.08784 2.09602 2.08415 2.09954 2.09879 1.92324 1.83586 1.93621 1.91865 1.91330 1.93551 1.84194 1.93166 1.92090 1.92968 1.91941 1.91905 2.22398 -1.06876 -1.10165 3.11442 1.02052 -1.22956 1.98372 3.14050 1.05238 -1.07243 0.29356 -2.77532 -2.83948 0.37483 -0.19999 2.84350 2.93259 -0.30710 -0.37342 2.69883 2.77705 -0.43388 -0.17981 2.92918 2.88458 -0.28962 2.89046 -0.09670 -0.17648 3.11955 0.00365 -3.09237 -3.04451 0.14266 -0.25132 1.87915 -2.32089 2.79343 -1.35928 0.72385 -0.01857 -3.09318 -3.12888 0.07970 -2.57809 -0.50148 1.59604 0.53091 2.60752 -1.57815 0.08289 -3.09229 -2.99370 0.11430 3.12283 -0.07697 -0.08634 2.99705 0.10914 -3.09690 -3.07687 0.00027 3.09306 -0.02367 -0.00378 -3.12051 3.07519 -0.04080 -0.00084 -3.11682 0.02958 3.09683 3.01500 -0.20094 -3.00515 0.20756 0.16995 -2.90052 -0.05925 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0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00007 -0.00014 -0.00019 0.00025 0.00002 0.00003 -0.00027 0.00012 -0.00007 0.00005 0.00015 0.00068 0.00021 -0.00229 -0.00209 -0.00208 -0.00037 -0.00034 0.00012 0.00033 0.00025 -0.00005 -0.00026 -0.00009 -0.00030 -0.00010 0.00027 -0.00006 0.00031 0.00035 0.00009 0.00031 0.00005 0.00019 -0.00046 0.00042 -0.00023 -0.00043 0.00002 -0.00064 -0.00019 0.00008 0.00035 -0.00026 0.00001 -0.00142 -0.00144 -0.00143 -0.00106 -0.00108 -0.00107 -0.00019 -0.00060 0.00043 0.00003 0.00160 0.00165 0.00171 0.00096 0.00100 0.00107 -0.00007 -0.00051 0.00017 -0.00027 0.00040 0.00038 0.00015 0.00013 0.00007 0.00046 -0.00020 0.00019 -0.00032 -0.00009 -0.00005 0.00018 0.00022 0.00007 -0.00018 -0.00033 0.00074 0.00070 0.00028 0.00024 -0.00025 -0.00020 0.00019 0.00024 0.00022 0.00029 -0.00023 -0.00016 0.00002 -0.00005 0.00004 -0.00003 -0.00012 0.00011 -0.00035 -0.00012 0.00002 -0.00005 0.00017 0.00010 -0.00004 0.00023 -0.00012 0.00015 0.00013 0.00020 -0.00009 -0.00002 -0.00007 -0.00034 -0.00001 -0.00027 -0.00037 -0.00007 0.00030 0.00008 0.00015 0.00018 0.00014 0.00014 0.00031 -0.00009 0.00006 -0.00004 0.00011 0.00010 0.00005 0.00011 0.00005 0.00005 -0.00009 -0.00005 0.00003 0.00004 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00005 0.00003 0.00002 0.00006 0.00004 0.00002 0.00011 -0.00007 0.00001 0.00004 0.00007 0.00001 0.00069 -0.00106 -0.00002 0.00004 -0.00001 -0.00008 0.00008 0.00000 0.00001 -0.00005 0.00006 0.00003 -0.00006 0.00000 0.00000 0.00009 -0.00011 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00014 0.00007 -0.00026 -0.00003 0.00012 -0.00009 -0.00050 0.00017 0.00035 -0.00003 0.00007 0.00008 0.00001 0.00000 -0.00013 0.00007 0.00009 0.00002 0.00001 -0.00011 -0.00009 0.00005 0.00006 -0.00011 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00012 0.00013 0.00003 0.00000 -0.00003 -0.00001 0.00002 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0.00026 -0.00008 -0.00005 -0.00021 -0.00042 -0.00038 -0.00060 2.67390 2.80029 2.67924 2.80145 2.77658 2.68595 2.79428 2.69380 2.77682 2.71805 2.88179 2.72082 2.87927 2.71669 2.69941 2.74861 2.72100 2.72420 2.62639 2.73684 2.69217 2.07777 2.09375 2.08772 2.08390 2.07351 2.08884 2.65720 2.06314 2.63355 2.06589 2.63379 2.06493 2.65084 2.06653 2.70097 2.07044 2.07050 2.68285 2.07034 2.07015 2.09247 2.08031 2.08468 2.08048 2.08828 2.09011 2.02598 1.98617 2.08280 2.05638 2.14397 2.09985 2.03821 2.14271 2.08109 2.14057 2.05755 2.07163 2.14038 2.07071 2.08861 2.15201 2.04059 2.10041 2.11330 2.06858 2.09716 2.12556 2.05862 2.06563 2.08567 2.12155 2.06953 2.10885 2.10430 2.12352 2.04594 2.11147 1.94930 1.97752 1.91307 1.88276 1.86995 1.86637 1.92906 1.94671 1.95994 1.86860 1.88716 1.86850 2.12509 2.08714 2.06952 2.12642 2.08333 2.07317 2.12829 2.08738 2.06725 2.10270 2.06256 2.11735 2.09011 2.09865 2.09442 2.09432 2.09546 2.09340 2.09925 2.08779 2.09602 2.08411 2.09958 2.09879 1.92333 1.83565 1.93636 1.91836 1.91329 1.93578 1.84209 1.93147 1.92087 1.92952 1.91949 1.91918 2.22540 -1.06770 -1.10097 3.11552 1.02134 -1.23200 1.98094 3.14080 1.05288 -1.07196 0.29367 -2.77528 -2.83940 0.37483 -0.20008 2.84372 2.93254 -0.30683 -0.37277 2.69927 2.77766 -0.43349 -0.17969 2.92848 2.88477 -0.29024 2.88941 -0.09741 -0.17761 3.11876 0.00348 -3.09207 -3.04497 0.14266 -0.25307 1.87744 -2.32267 2.79198 -1.36069 0.72238 -0.01894 -3.09398 -3.12846 0.07968 -2.57588 -0.49916 1.59832 0.53230 2.60902 -1.57668 0.08233 -3.09301 -2.99408 0.11377 3.12353 -0.07624 -0.08583 2.99758 0.10956 -3.09607 -3.07692 0.00064 3.09241 -0.02409 -0.00396 -3.12046 3.07534 -0.04098 -0.00112 -3.11744 0.03035 3.09794 3.01544 -0.20017 -3.00495 0.20747 0.17029 -2.90047 -0.05906 3.11844 3.04812 -0.05757 0.00199 3.12721 -3.08199 0.04322 0.00757 -3.13120 3.12422 -0.01455 0.00471 -3.13365 3.12131 -0.01705 -0.02842 -3.12951 3.07613 -0.02496 -0.00788 3.13049 3.13090 -0.01392 0.05702 -3.12506 -3.06811 0.03299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000031 0.007565 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.679573e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 10 23 12 24 4 5 7 6 10 8 13 9 14 11 15 9 16 17 12 12 18 25 26 27 28 29 30 21 31 19 32 20 33 22 34 20 35 36 22 37 38 39 40 41 42 43 44 1.4152 1.4819 1.4176 1.4824 1.4692 1.4212 1.4786 1.4254 1.4693 1.4384 1.5249 1.4398 1.5236 1.4376 1.4284 1.4544 1.4399 1.4416 1.3899 1.4483 1.4246 1.0995 1.108 1.1048 1.1028 1.0972 1.1054 1.4061 1.0918 1.3936 1.0932 1.3937 1.0927 1.4028 1.0936 1.4293 1.0956 1.0957 1.4197 1.0956 1.0955 1.1072 1.1009 1.1032 1.1009 1.105 1.106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 12 4 4 5 3 3 6 3 3 8 4 4 9 3 3 11 5 5 9 6 6 8 1 1 4 7 7 12 2 2 10 5 5 5 25 25 26 6 6 6 28 28 29 7 7 21 8 8 19 9 9 20 11 11 22 16 16 20 17 17 19 15 15 22 18 18 21 1 1 1 39 39 40 2 2 2 42 42 43 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 5 7 7 6 10 10 8 13 13 9 14 14 11 15 15 9 16 16 8 17 17 4 12 12 12 18 18 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 21 31 31 19 32 32 20 33 33 22 34 34 20 35 35 19 36 36 22 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.041 113.8598 119.3373 117.8197 122.841 120.3167 116.7764 122.768 119.2368 122.6482 117.8857 118.6937 122.638 118.6427 119.6685 123.2957 116.9236 120.3449 121.083 118.522 120.1575 121.7847 117.9508 118.3438 119.4963 121.5707 118.5775 120.8215 120.5727 121.6975 117.2142 120.9585 111.6886 113.2997 109.6059 107.8736 107.1403 106.9427 110.523 111.533 112.2953 107.0626 108.1324 107.0624 121.7559 119.5811 118.5813 121.835 119.3678 118.7822 121.9414 119.5994 118.4435 120.4767 118.1826 121.3077 119.7528 120.2442 120.0028 119.9964 120.0598 119.9436 120.2756 119.6245 120.093 119.4129 120.2945 120.2521 110.1937 105.1869 110.9368 109.9304 109.624 110.8966 105.5352 110.6758 110.0597 110.5625 109.9739 109.9536 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 23 23 10 10 10 24 24 12 12 12 5 5 7 7 4 4 7 7 4 4 5 5 3 3 10 10 3 3 6 6 3 3 13 13 3 3 3 8 8 8 4 4 14 14 4 4 4 9 9 9 3 3 15 15 3 3 11 11 5 5 16 16 5 5 9 9 6 6 8 8 1 1 4 4 7 7 18 18 7 7 12 12 7 7 31 31 8 8 32 32 9 9 33 33 11 11 34 34 16 16 35 35 15 15 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 10 10 23 23 23 12 12 24 24 24 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 11 11 11 11 15 15 15 15 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 4 12 39 40 41 10 11 42 43 44 6 10 6 10 8 13 8 13 11 15 11 15 9 14 9 14 1 12 1 12 9 16 9 16 25 26 27 25 26 27 8 17 8 17 28 29 30 28 29 30 12 18 12 18 21 31 21 31 6 17 6 17 19 32 19 32 20 33 20 33 2 11 2 11 2 10 2 10 22 34 22 34 22 37 22 37 20 35 20 35 19 36 19 36 21 38 21 38 17 36 17 36 18 38 18 127.4245 -61.2356 -63.12 178.4433 58.4715 -70.4483 113.6587 179.9374 60.2972 -61.4458 16.8198 -159.0139 -162.6901 21.4762 -11.4588 162.9205 168.0253 -17.5954 -21.3955 154.6317 159.1131 -24.8598 -10.3021 167.8297 165.274 -16.5942 165.6111 -5.5404 -10.1116 178.7369 0.209 -177.1799 -174.4375 8.1736 -14.3995 107.6676 -132.9774 160.0517 -77.8812 41.4738 -1.0642 -177.2262 -179.2716 4.5664 -147.7136 -28.7329 91.4461 30.4192 149.3998 -90.4212 4.7494 -177.1753 -171.5266 6.5487 178.9248 -4.4099 -4.9467 171.7186 6.2535 -177.4395 -176.2915 0.0154 177.2191 -1.3564 -0.2163 -178.7918 176.1951 -2.3375 -0.0482 -178.5809 1.6948 177.4354 172.7466 -11.5128 -172.1822 11.8926 9.7376 -166.1876 -3.3947 178.6695 174.6421 -3.2937 0.1223 179.1738 -176.5752 2.4762 0.4407 -179.4154 179.0242 -0.8318 0.2713 -179.5418 178.8202 -0.9928 -1.6386 -179.3304 176.2318 -1.46 -0.4645 179.3488 179.3919 -0.7948 3.2789 -179.0282 -175.7681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 AuxInfo=1/0/N:13,14,24,23,19,20,21,22,16,17,15,18,5,6,8,9,7,11,3,4,12,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:44OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s4;s7;s2s10s11;s5;s6;s7;s8;s9;s11;s16;s17s19;s15;s18s21;s1;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.904628 0.000000 3.682696 4.234989 0.000000 2.366846 3.768413 1.447279 0.000000 4.783251 5.577519 1.394115 2.448178 0.000000 2.758746 4.930083 2.462772 1.394507 2.841784 0.000000 4.208262 3.721205 1.472308 2.505145 2.517214 3.773117 0.000000 5.002068 6.447248 2.446421 2.827552 1.433147 2.465878 3.806158 0.000000 4.180061 6.185278 2.833267 2.445510 2.467546 1.433789 4.286543 1.419356 0.000000 1.373453 2.411165 2.486793 1.473723 3.740832 2.520853 2.842058 4.281843 3.815941 0.000000 3.750241 2.435646 2.496216 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1.098286 7.023304 4.976703 2.458640 7.605777 4.864072 3.757339 8.236913 8.501029 4.683961 7.117959 6.927111 6.887844 6.624577 0.000000 2.205330 4.914363 4.148528 2.780343 4.871451 2.153331 5.081471 4.543167 3.322338 2.882500 5.124507 4.173337 6.360961 1.103563 6.281347 5.758093 3.766932 6.379108 5.995412 5.125948 7.321284 7.374332 3.230234 5.911934 6.764320 6.861448 6.907825 1.772744 0.000000 2.209006 5.020091 4.257282 2.893371 4.807021 2.147158 5.351200 4.391941 3.192723 3.007411 5.387029 4.327228 6.224223 1.104294 6.667029 5.539624 3.588955 6.716155 5.746236 4.895445 7.762068 7.788485 3.311087 5.619515 6.549765 6.958797 6.563920 1.775266 1.765191 0.000000 6.185098 5.824472 2.762843 4.117486 2.778223 5.020966 2.172233 4.015397 4.966813 4.870993 3.411656 4.617391 2.417193 6.416190 1.090535 4.712604 6.233922 3.880908 5.992100 6.663296 2.141290 3.404086 7.209209 6.449862 2.383378 1.969693 3.462630 7.090939 6.565690 6.972600 0.000000 7.135178 8.273335 4.108762 4.896232 2.724928 4.640857 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3.341525 5.399673 4.004236 8.261836 3.767602 7.481161 8.346450 6.644269 6.285667 8.795665 8.024103 8.125297 7.610864 1.100886 3.948113 8.291911 9.000297 8.773489 4.591258 3.002098 3.555821 8.161256 9.170619 6.229566 6.074887 9.878634 8.640078 9.186952 8.374478 1.808018 0.000000 2.140387 2.272127 5.165020 4.120260 6.500082 4.808545 5.105823 6.957426 6.237371 2.746808 4.093395 2.788862 7.698390 4.502773 6.346569 8.386565 7.211834 4.721750 9.090927 8.562594 6.752330 6.058881 1.103160 2.899149 7.530841 8.395699 8.356051 5.429239 3.679969 4.590838 7.171205 9.055715 7.039285 4.384175 10.183161 9.339286 7.803387 6.724664 1.806479 1.815286 0.000000 3.902560 2.069737 5.995782 5.442140 7.244735 6.464819 5.578451 8.011567 7.695967 4.074535 4.305148 3.328987 8.018652 6.626203 6.687805 9.357758 8.835794 4.432661 10.271332 10.031148 6.771634 5.762119 3.916340 1.100920 7.503180 8.897458 8.509082 7.708101 6.169331 6.445902 7.682135 9.796148 8.888435 3.752569 11.295011 10.904251 7.803731 6.194030 4.861241 4.247031 3.141329 0.000000 2.473932 2.139030 4.924768 4.136160 6.064531 4.952627 4.943679 6.605871 6.156623 2.882332 3.983208 2.721106 7.013123 5.068599 6.259411 7.927886 7.198719 4.674428 8.722064 8.391948 6.717508 6.031574 3.003704 1.105035 6.697777 7.954672 7.399059 6.163619 4.786397 4.766014 7.109683 8.472050 7.214974 4.383309 9.749270 9.219785 7.803420 6.730084 4.036344 3.268488 2.736169 1.813203 0.000000 3.790632 2.132053 4.838864 4.584575 5.930802 5.707159 4.451422 6.791202 6.726343 3.516963 3.404243 2.720825 6.522209 6.235329 5.534816 8.046889 7.946250 3.723846 9.050948 9.002488 5.744192 4.945333 4.422230 1.106034 5.949342 7.463064 6.919530 7.331337 6.036818 6.089437 6.470022 8.369965 8.188903 3.408086 10.017257 9.936274 6.770449 5.526931 5.304813 4.929422 3.929623 1.807545 1.810688 0.000000 0.3624225 0.1955193 0.1352302 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= 272 272 274 274 274 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 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 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= 17020 NPrTT= 87300 LenC2= 15001 LenP2D= 47539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.78D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 273 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.085331710162 -999.206236039069 -0.120904328907 -999.375798431808 -0.169562392739 -999.047549167417 0.328249264391 -999.384349283962 -0.336800116545 -999.420889763557 -0.036540479595 -999.421188373042 -0.000298609485 -999.421204759733 -0.000016386691 -999.421210858525 -0.000006098793 -999.421215921810 -0.000005063284 -999.421219888401 -0.000003966592 -999.421223009234 -0.000003120832 -999.421208391123 0.000014618110 -999.421195951328 0.000012439796 -999.421192300642 0.000003650685 -999.421325227123 -0.000132926480 -999.421339869881 -0.000014642759 -999.421339841035 0.000000028846 -999.421339877890 -0.000000036855 -999.421339879957 -0.000000002067 -999.421339880230 -0.000000000274 -999.421339880314 -0.000000000083 -999.421339880325 -0.000000000012 -999.421339880 23 9.955763392942e+02 -6.333362010541e+03 2.334982319997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.44554011e-01 -2.93353925e-01 5.35903601e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010200161 -0.002339045 0.004518109 0.008727224 -0.001562597 -0.006788345 0.011624676 -0.003613894 -0.003134337 0.017320964 0.007667003 0.001151344 -0.013346325 0.005387359 0.000827976 -0.013494465 -0.006166942 -0.000231529 -0.011107137 0.001313375 0.003701850 0.001324656 0.014089519 0.006962088 -0.001314554 -0.014078821 -0.007818585 -0.023958163 0.007366157 -0.004266623 -0.002270828 -0.012797055 0.000054818 0.004531231 0.016074677 -0.002670610 0.001879427 0.011257032 0.006727738 -0.005837264 -0.019373495 -0.005402429 -0.009044145 0.004796546 0.000465071 0.017571142 0.008617662 0.004207819 0.014092045 -0.013783909 -0.004217676 0.007322235 -0.008216631 0.002488716 -0.017070065 -0.005037035 -0.001524478 -0.014713974 0.008610218 0.002591124 0.003767317 0.009876205 -0.003381063 0.008010417 0.006143806 0.000174295 -0.004312807 -0.009415250 -0.005822402 0.008895911 -0.004438475 -0.006388147 0.002079532 0.000528662 -0.002501573 -0.002291759 0.006322673 0.000012824 -0.002053164 -0.000763912 0.000693776 -0.000366172 0.001292521 -0.000052673 -0.002433471 -0.000967745 0.001459479 -0.002234925 -0.001250791 -0.002008085 0.000816577 0.000028290 -0.000089393 -0.002024761 0.002016516 -0.000533951 -0.004316298 0.002913884 0.000871973 0.001853041 -0.001276513 -0.001325993 -0.003221612 0.003724202 0.001003131 -0.004164036 -0.003064338 -0.001107666 -0.000043305 0.004887417 -0.001826937 0.004777971 0.001687574 -0.000798741 0.002427470 -0.003088448 -0.001460675 0.003424366 -0.008152688 -0.000270670 0.005490910 -0.005727312 0.003066809 0.005385857 -0.001869767 0.008341892 -0.004043443 -0.003596137 0.008421608 0.002139543 0.005979503 0.005880140 0.023958163 0.006966058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -999.441272450971 -999.441292280214 -0.000019829243 -999.441291229457 0.000001050757 -999.441601462070 -0.000310232613 -999.441609632561 -0.000008170491 -999.441603140458 0.000006492103 -999.441610322326 -0.000007181868 -999.441610584763 -0.000000262437 -999.441610586561 -0.000000001798 -999.441610586828 -0.000000000266 -999.441610586861 -0.000000000033 -999.441610586880 -0.000000000020 -999.441610587 12 9.943357206475e+02 -6.285091870437e+03 2.311612858790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 V V V V V V V V V V V V V V V V V -18.781320 -18.780967 -9.958918 -9.953037 -9.940748 -9.939687 -9.918927 -9.917361 -9.916595 -9.914971 -9.914413 -9.913888 -9.910720 -9.909952 -9.902894 -9.902578 -9.902348 -9.902187 -9.901979 -9.900018 -9.899876 -9.899041 -9.888499 -9.881205 -0.965255 -0.942251 -0.801719 -0.781335 -0.750226 -0.727798 -0.718104 -0.687716 -0.675980 -0.656611 -0.652544 -0.646453 -0.635431 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0.325418 0.335238 0.339217 0.340751 0.344734 0.350563 0.353147 0.359780 0.363274 0.368662 0.372066 0.376828 0.381526 0.383869 0.387683 0.390444 0.400240 0.403993 0.406406 0.415674 0.420724 0.424706 0.426657 0.432536 0.435406 0.438848 0.443514 0.451674 0.465199 0.470807 0.475327 0.479533 0.495706 0.507094 0.508305 0.515150 0.531018 0.535597 0.546255 0.557601 0.574105 0.577721 0.581393 0.585844 0.592587 0.601968 0.614786 0.623875 0.633641 0.644057 0.647203 0.656388 0.670298 0.697093 0.702574 0.707839 0.712994 0.727146 0.751740 0.790430 0.808244 0.826811 0.847985 0.866294 0.875875 0.881406 0.898944 0.910415 0.915929 0.918463 0.935152 0.942190 0.955432 0.960633 0.974813 0.986611 0.991157 0.998752 1.006509 1.014694 1.031740 1.050712 1.052406 1.082123 1.093378 1.100658 1.114626 1.125726 1.131350 1.144623 1.150658 1.151808 1.165001 1.175711 1.182680 1.187385 1.201029 1.208798 1.234610 1.246478 1.253900 1.264453 1.271017 1.283971 1.290475 1.298789 1.323414 1.364826 1.397480 1.423520 1.474481 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2.022087 3.034746 2.711956 1.977276 2.936564 2.476623 2.623228 2.384532 2.655809 2.542751 2.435749 2.530695 2.201323 2.198384 2.415893 2.506796 2.574344 2.646922 2.715140 2.799774 2.827091 2.902496 2.700176 2.687472 2.834185 2.812377 2.782825 2.975523 2.789234 2.788932 2.866748 2.870464 2.843777 2.712770 2.698703 2.740950 2.644423 2.822690 2.665933 2.661553 2.704522 2.659093 2.706353 2.765181 2.752857 2.751362 2.916139 2.719734 2.784004 2.793907 2.762102 3.060216 3.087811 2.961120 2.954122 2.885572 3.089272 2.913650 3.192788 2.977381 2.812992 2.795074 2.870187 2.871395 2.923845 5.444799 5.437485 57.411152 57.407126 57.408584 57.391159 57.393229 57.413597 57.400739 57.401665 57.414534 57.403615 57.399471 57.408847 57.397405 57.405093 57.403259 57.402292 57.402190 57.388324 57.394285 57.393570 57.389844 57.385287 105.841570 105.840447 9.943357206475D+02 PT33889.500S 2018-04-20T08:16:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.271827 -0.296016 0.128454 0.168912 0.031335 0.071136 0.154562 0.254543 0.267746 -0.049305 0.362923 -0.146399 -0.862743 -0.789775 -0.344082 -0.395151 -0.423963 -0.441117 -0.275546 -0.283735 -0.281850 -0.263081 -0.504400 -0.535003 0.264605 0.226148 0.232294 0.211879 0.241012 0.251884 0.243062 0.239460 0.223766 0.272679 0.230192 0.231669 0.231209 0.232845 0.253439 0.219417 0.224399 0.233272 0.218534 0.242618 0.00000 -9.93969 -9.91893 -9.91736 -9.91659 -9.91497 -9.91441 -9.91389 -9.91072 -9.90995 -9.90289 -9.90258 -9.90235 -9.90219 -9.90198 -9.90002 -9.89988 -9.89904 -9.88850 -9.88120 -0.96525 -0.94225 -0.80172 -0.78134 -0.75023 -0.72780 -0.71810 -0.68772 -0.67598 -0.65661 -0.65254 -0.64645 -0.63543 -0.61267 -0.58899 -0.56989 -0.55879 -0.54205 -0.52959 -0.50421 -0.49307 -0.46820 -0.46197 -0.45361 -0.44111 -0.42771 -0.41500 -0.41273 -0.40393 -0.40194 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85941 0.93909 0.92165 1.27109 0.97504 1.18109 0.40840 0.19955 0.41410 1.13232 0.85943 0.93743 0.92371 1.12668 1.25531 1.04586 0.35190 0.39223 0.27977 1.17433 0.81371 0.74266 0.52832 0.90667 0.90075 0.79091 -0.04470 -0.14004 0.20899 1.17433 0.81373 0.74273 0.52756 0.90592 0.90258 0.79493 -0.03385 -0.20650 0.22409 1.17437 0.81375 0.74648 0.45275 0.91254 0.88404 0.77973 0.06877 -0.03218 0.18078 1.17438 0.81375 0.74886 0.46013 0.90907 0.89356 0.76688 0.08577 -0.06702 0.19235 1.17433 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0.90727 0.76353 0.10610 0.03587 0.23823 1.17440 0.81410 0.75289 0.53980 0.93836 0.90522 0.76455 0.12544 0.02067 0.23567 1.17440 0.81412 0.75244 0.53522 0.91406 0.91914 0.77659 -0.02887 0.17089 0.24042 1.17441 0.81413 0.75319 0.54061 0.93236 0.90922 0.76537 0.11041 0.01988 0.22841 1.17437 0.81428 0.74667 0.69488 0.90953 0.86280 0.85484 0.17261 0.15395 0.14740 1.17438 0.81430 0.74664 0.69582 0.97774 0.93537 0.71101 0.20573 0.18994 0.07824 0.51167 0.21295 0.50846 0.26638 0.51109 0.25345 0.51466 0.27052 0.51434 0.24872 0.50659 0.24791 0.51995 0.21184 0.51947 0.23278 0.51878 0.24919 0.51299 0.20685 0.51650 0.25677 0.51650 0.25711 0.51647 0.25672 0.51637 0.25313 0.51292 0.27175 0.51420 0.25800 0.50811 0.22525 0.51436 0.25759 0.51006 0.23703 0.51255 0.25993 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.301765 -0.304654 0.118399 0.154461 0.018955 0.022263 0.155128 0.268657 0.283396 -0.002504 0.319951 -0.120218 -0.871117 -0.790163 -0.370564 -0.403765 -0.409222 -0.438192 -0.271151 -0.271086 -0.268418 -0.247995 -0.531321 -0.529175 0.275383 0.225159 0.235468 0.214818 0.236941 0.245497 0.268215 0.247749 0.232035 0.280166 0.226728 0.226385 0.226815 0.230500 0.215328 0.227795 0.266644 0.228044 0.252908 0.227524 0.00000 1.38169303e-01 -2.52182425e-01 1.59860320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3512 -0.6410 0.4063 0.8362 -128.3490 -121.2937 -142.3876 -4.1509 3.0095 1.0933 2.3278 9.3830 -11.7108 -4.1509 3.0095 1.0933 -32.0185 -6.1438 20.9464 10.1395 -3.3251 23.5215 16.1907 -10.3223 -13.0162 -22.2867 -6137.4950 -3302.4943 -516.7471 56.6141 82.6347 -27.3263 21.4101 95.4403 43.8718 -1538.6866 -1250.5624 -669.5905 -17.9706 -11.9385 -28.6131 0 -999.4416106 4.525E-9 3.511E-5 1.7306328,6.9760593,-8.7066921,-3.0861157,2.2374896,0.8128172 C01 [X(C22H20O2)] 0.1381693 -0.2521824 0.1598603 @ 0.000096979 0.000112846 0.000000154 0.000048367 -0.000083949 -0.000086212 0.000011833 -0.000007894 -0.000027003 0.000032084 0.000043447 -0.000020090 -0.000086766 0.000010852 0.000002625 -0.000069644 0.000005974 0.000043626 -0.000007563 0.000010394 0.000003537 0.000042941 0.000037659 0.000023621 0.000032957 -0.000053700 -0.000005969 0.000032066 -0.000216999 0.000005791 0.000047486 0.000014000 0.000038948 -0.000105624 0.000070116 0.000066873 0.000024768 0.000008810 -0.000022241 -0.000028182 0.000003531 -0.000025770 -0.000013177 0.000001901 0.000002949 -0.000016177 0.000020974 0.000008107 -0.000020397 -0.000008574 -0.000000122 0.000019043 -0.000020805 -0.000020959 0.000002020 0.000011649 0.000002893 -0.000007487 -0.000005343 -0.000009343 -0.000008786 0.000004458 -0.000023218 0.000022069 -0.000003832 0.000014825 0.000037764 0.000016180 0.000064717 -0.000046337 0.000037859 0.000024826 0.000011482 0.000003458 0.000005130 0.000003686 0.000008084 0.000007217 -0.000010991 0.000010536 -0.000001179 0.000009360 -0.000013021 -0.000002082 -0.000004690 -0.000019979 -0.000004305 -0.000002462 0.000000328 -0.000006978 -0.000002351 0.000007961 0.000015727 0.000012082 0.000005503 -0.000003073 -0.000007984 0.000018272 -0.000005317 -0.000003346 -0.000010511 0.000017856 -0.000008728 0.000007735 -0.000005413 -0.000007203 0.000000234 0.000002172 0.000002860 0.000013549 0.000006271 0.000006393 -0.000002327 -0.000017282 -0.000023397 -0.000027075 -0.000025292 -0.000015180 0.000008495 -0.000023986 0.000009938 -0.000001088 0.000000188 0.000001203 -0.000017997 0.000001576 -0.000008325 -0.000012949 -0.000014263 -0.000002581 0.000011236 -0.000009532 296.2341999999998 AuxInfo=1/0/N:13,14,24,23,19,20,21,22,16,17,15,18,5,6,8,9,7,11,3,4,12,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:44OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s4;s7;s2s10s11;s5;s6;s7;s8;s9;s11;s16;s17s19;s15;s18s21;s1;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000299254 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:13,14,24,23,19,20,21,22,16,17,15,18,5,6,8,9,7,11,3,4,12,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:44OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s4;s7;s2s10s11;s5;s6;s7;s8;s9;s11;s16;s17s19;s15;s18s21;s1;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31194.inp" -scrdir="/scratch/" chk=000299254-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 000299254 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000048 0.027040 0.006875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.654076e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.7016606397 280 656 280 84 84 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 0 296.2341999999998 AuxInfo=1/0/N:13,14,24,23,19,20,21,22,16,17,15,18,5,6,8,9,7,11,3,4,12,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:44OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s4;s7;s2s10s11;s5;s6;s7;s8;s9;s11;s16;s17s19;s15;s18s21;s1;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.831874 0.000000 3.780702 4.269827 0.000000 2.477041 3.801401 1.469225 0.000000 4.908520 5.633397 1.421245 2.494939 0.000000 2.920952 4.991259 2.510923 1.425421 2.907620 0.000000 4.276936 3.753495 1.478598 2.524391 2.546658 3.818921 0.000000 5.125398 6.484459 2.466947 2.854989 1.438381 2.508501 3.837793 0.000000 4.316474 6.228313 2.867380 2.464891 2.509613 1.439821 4.328340 1.454440 0.000000 1.415162 2.451939 2.502478 1.469270 3.779564 2.541189 2.863101 4.296283 3.823516 0.000000 3.759605 2.446456 2.521325 2.914910 3.813169 4.335149 1.437562 4.984899 5.194654 2.469882 0.000000 2.423079 1.417635 2.864218 2.495756 4.248587 3.806369 2.481129 5.120009 4.951480 1.389875 1.448298 0.000000 6.227644 6.490197 2.585315 3.900907 1.524946 4.422907 3.070468 2.538937 3.884751 5.015665 4.412577 5.178270 0.000000 2.739838 5.353733 3.920304 2.587608 4.429087 1.523585 5.069000 3.891923 2.549012 3.064352 5.296808 4.444797 5.945534 0.000000 5.682186 4.889053 2.558435 3.822423 3.076750 4.979373 1.428438 4.452791 5.229856 4.267398 2.442672 3.762524 2.991592 6.290308 0.000000 6.509711 7.883614 3.792692 4.293279 2.506123 3.808377 5.041471 1.439864 2.487679 5.727852 6.286927 6.521877 2.903081 5.035235 5.397662 0.000000 5.256425 7.478825 4.307088 3.800053 3.805516 2.517481 5.764245 2.481723 1.441557 5.041976 6.613030 6.270263 5.018274 2.933358 6.615273 2.817659 0.000000 4.906157 2.829305 3.833203 4.332500 5.008444 5.747009 2.488925 6.280741 6.587967 3.755554 1.424618 2.495194 5.321890 6.654600 2.818343 7.513102 8.012292 0.000000 7.130525 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6.337528 6.512268 6.951318 2.510355 6.018578 5.280886 1.093215 3.910615 7.615495 2.145764 3.427569 6.588585 7.650592 8.517808 8.699648 3.571292 2.497138 2.087436 6.081212 6.814917 6.477124 4.574107 0.000000 5.139890 7.626431 4.965304 4.167701 4.698584 2.753683 6.389853 3.476447 2.197331 5.204705 7.070413 6.531839 6.006954 2.553801 7.351835 3.909940 1.092730 8.480055 3.426930 2.141796 8.695450 9.206919 6.051971 7.931158 6.836813 6.417508 6.066504 1.927948 3.552615 2.802115 7.183161 5.002820 0.000000 4.979928 2.440206 4.686994 4.938265 5.939764 6.334288 3.464427 7.148390 7.317581 4.064144 2.167238 2.693389 6.332836 7.062954 3.911134 8.432085 8.714796 1.093551 9.624477 9.749745 3.439123 2.181237 5.127878 3.441498 5.613434 6.875985 7.155781 8.002630 6.599292 7.438093 4.999568 8.592059 9.086969 0.000000 8.215953 9.902115 5.913954 6.213818 4.667726 5.404934 7.194630 3.467617 3.966566 7.638750 8.426163 8.565785 4.911118 6.282425 7.502005 2.163464 3.434726 9.670573 1.095613 2.192997 8.866453 9.867912 9.429216 10.203597 5.980676 4.893243 4.442746 5.971994 7.247532 6.618126 6.825996 2.471871 4.324950 10.580419 0.000000 7.362968 9.612131 6.219709 5.916294 5.395732 4.676787 7.664552 3.958078 3.468976 7.188756 8.644855 8.392174 6.253158 4.943740 8.330769 3.432088 2.161649 10.021626 2.192390 1.095652 9.734821 10.512064 8.408161 9.877251 7.270572 6.444955 6.006188 4.341625 5.950436 5.152939 7.874290 4.327399 2.463088 10.781483 2.524048 0.000000 7.551772 6.154367 4.724501 5.934013 5.130817 7.119437 3.461564 6.495373 7.356917 6.166096 3.917218 5.359371 4.645308 8.375306 2.168026 7.258308 8.710621 3.430194 8.595456 9.254210 1.095558 2.185277 8.115513 7.137780 3.917751 4.503180 5.592028 8.986580 8.259152 9.073146 2.470325 6.937552 9.465503 4.349144 9.263307 10.326428 0.000000 7.065071 4.874101 5.446953 6.253423 6.345073 7.635309 3.969027 7.730469 8.285688 5.876454 3.449035 4.663160 6.220305 8.647081 3.442803 8.777800 9.715165 2.172122 10.096790 10.522252 2.186910 1.095469 7.347613 5.823770 5.356803 6.438865 7.116778 9.451111 8.303698 9.196687 4.330530 8.653688 10.291436 2.523745 10.911128 11.601098 2.521098 0.000000 2.134178 3.618434 4.902542 3.662990 6.096993 3.927357 5.182265 6.275801 5.331082 2.771073 4.586447 3.444636 7.473755 3.300894 6.397850 7.655555 6.117509 5.482645 8.182916 7.496489 7.044040 6.663202 1.107231 4.402956 7.549106 8.042891 8.152971 4.016320 2.269900 3.645329 7.012981 8.443434 5.816555 5.442436 9.273517 8.186289 8.041673 7.454517 0.000000 2.064622 3.787118 5.761986 4.420485 6.903127 4.581581 6.133369 6.997944 5.980569 3.341525 5.399673 4.004236 8.261836 3.767602 7.481161 8.346450 6.644270 6.285666 8.795665 8.024104 8.125297 7.610863 1.100886 3.948113 8.291911 9.000297 8.773489 4.591258 3.002098 3.555821 8.161256 9.170619 6.229567 6.074886 9.878634 8.640078 9.186952 8.374477 1.808017 0.000000 2.140386 2.272127 5.165020 4.120260 6.500082 4.808545 5.105823 6.957426 6.237371 2.746808 4.093395 2.788862 7.698390 4.502773 6.346569 8.386565 7.211834 4.721750 9.090927 8.562594 6.752329 6.058880 1.103161 2.899149 7.530841 8.395698 8.356051 5.429239 3.679969 4.590838 7.171205 9.055715 7.039285 4.384174 10.183161 9.339286 7.803387 6.724664 1.806480 1.815286 0.000000 3.902560 2.069736 5.995782 5.442140 7.244736 6.464819 5.578451 8.011567 7.695967 4.074535 4.305148 3.328987 8.018652 6.626203 6.687804 9.357759 8.835794 4.432661 10.271332 10.031148 6.771634 5.762118 3.916340 1.100920 7.503180 8.897457 8.509082 7.708101 6.169331 6.445901 7.682135 9.796147 8.888436 3.752569 11.295010 10.904251 7.803731 6.194029 4.861241 4.247031 3.141329 0.000000 2.473932 2.139030 4.924768 4.136160 6.064531 4.952627 4.943679 6.605871 6.156623 2.882331 3.983208 2.721106 7.013122 5.068599 6.259410 7.927886 7.198719 4.674428 8.722065 8.391948 6.717507 6.031573 3.003704 1.105035 6.697777 7.954672 7.399060 6.163618 4.786397 4.766013 7.109683 8.472049 7.214975 4.383309 9.749270 9.219785 7.803420 6.730083 4.036344 3.268488 2.736168 1.813203 0.000000 3.790632 2.132052 4.838864 4.584576 5.930803 5.707159 4.451422 6.791201 6.726343 3.516963 3.404243 2.720825 6.522208 6.235330 5.534816 8.046890 7.946251 3.723846 9.050949 9.002488 5.744192 4.945332 4.422230 1.106034 5.949341 7.463064 6.919530 7.331336 6.036818 6.089436 6.470023 8.369965 8.188904 3.408085 10.017257 9.936274 6.770449 5.526930 5.304813 4.929422 3.929622 1.807545 1.810688 0.000000 C22H20O2 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 0 296.2341999999998 AuxInfo=1/0/N:13,14,24,23,19,20,21,22,16,17,15,18,5,6,8,9,7,11,3,4,12,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:44OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s1s4;s7;s2s10s11;s5;s6;s7;s8;s9;s11;s16;s17s19;s15;s18s21;s1;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3624225 0.1955193 0.1352302 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= 17020 NPrTT= 87300 LenC2= 15001 LenP2D= 47539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.78D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 272 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.131208235426 -999.236045926101 -0.104837690675 -999.380641146140 -0.144595220039 -998.863413470186 0.517227675954 -999.380967864915 -0.517554394729 -999.441329108248 -0.060361243333 -999.441447714522 -0.000118606274 -999.441538157785 -0.000090443263 -999.441548859667 -0.000010701883 -999.441555016660 -0.000006156993 -999.441558245539 -0.000003228879 -999.441562044122 -0.000003798583 -999.441564914573 -0.000002870451 -999.441558845891 0.000006068682 -999.441553253004 0.000005592887 -999.441511837917 0.000041415088 -999.441525212965 -0.000013375048 -999.441525194229 0.000000018736 -999.441525219062 -0.000000024833 -999.441525220371 -0.000000001309 -999.441525220726 -0.000000000355 -999.441525220754 -0.000000000028 -999.441525220763 -0.000000000010 -999.441525221 23 9.943361361769e+02 -6.285092407311e+03 2.311613085274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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= 402652460 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= 780000000 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= 1.65D-14 1.00D-09 XBig12= 1.58D+03 2.37D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 3.05D+02 3.34D+00. 132 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.41D+00 6.52D-02. 132 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 4.41D-04 1.03D-03. 87 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 4.96D-08 1.63D-05. 10 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 7.31D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 7.53D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 628 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.636 28.417 296.916 -5.301 3.148 127.119 908.391 91.916 631.383 -16.843 13.275 214.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8741.700S 2018-04-20T08:53:36.000+02:00 -18.78133 -18.78096 -9.95892 -9.95304 -9.94075 -9.93969 -9.91892 -9.91735 -9.91659 -9.91497 -9.91442 -9.91388 -9.91071 -9.90994 -9.90289 -9.90257 -9.90235 -9.90218 -9.90198 -9.90001 -9.89987 -9.89904 -9.88850 -9.88121 -0.96526 -0.94225 -0.80171 -0.78133 -0.75022 -0.72780 -0.71810 -0.68772 -0.67598 -0.65661 -0.65254 -0.64645 -0.63543 -0.61267 -0.58899 -0.56988 -0.55879 -0.54205 -0.52959 -0.50421 -0.49307 -0.46820 -0.46196 -0.45361 -0.44110 -0.42771 -0.41499 -0.41273 -0.40393 -0.40194 -0.39196 -0.38798 -0.38580 -0.37978 -0.37755 -0.37304 -0.36806 -0.36496 -0.35940 -0.35253 -0.34355 -0.33330 -0.33127 -0.32445 -0.32298 -0.31700 -0.30592 -0.30419 -0.29913 -0.28856 -0.27946 -0.27694 -0.25796 -0.24356 -0.23515 -0.23058 -0.21978 -0.20897 -0.19157 -0.16595 -0.08332 -0.06204 -0.03365 -0.02032 0.00392 0.01205 0.03940 0.05214 0.05964 0.08936 0.09138 0.09988 0.11020 0.11529 0.12065 0.12535 0.12685 0.13261 0.13296 0.13819 0.14079 0.14660 0.14920 0.15237 0.15830 0.15911 0.16003 0.16668 0.17067 0.17816 0.18310 0.19152 0.20131 0.20567 0.20816 0.21303 0.21862 0.22468 0.22728 0.23455 0.23738 0.23961 0.24480 0.24694 0.25717 0.26049 0.26824 0.27232 0.27657 0.28277 0.29013 0.29212 0.29663 0.30267 0.30415 0.30884 0.31511 0.32053 0.32540 0.33525 0.33923 0.34074 0.34473 0.35055 0.35316 0.35978 0.36329 0.36867 0.37206 0.37682 0.38152 0.38388 0.38769 0.39046 0.40024 0.40400 0.40643 0.41570 0.42073 0.42478 0.42670 0.43255 0.43543 0.43887 0.44353 0.45167 0.46520 0.47082 0.47533 0.47954 0.49570 0.50710 0.50831 0.51515 0.53102 0.53561 0.54624 0.55759 0.57411 0.57773 0.58140 0.58585 0.59260 0.60198 0.61481 0.62388 0.63364 0.64406 0.64719 0.65638 0.67030 0.69710 0.70259 0.70786 0.71299 0.72715 0.75173 0.79040 0.80822 0.82680 0.84797 0.86628 0.87587 0.88140 0.89894 0.91041 0.91593 0.91847 0.93513 0.94219 0.95544 0.96063 0.97484 0.98660 0.99116 0.99875 1.00653 1.01469 1.03172 1.05070 1.05240 1.08212 1.09338 1.10066 1.11462 1.12572 1.13136 1.14462 1.15066 1.15179 1.16500 1.17572 1.18268 1.18739 1.20102 1.20878 1.23459 1.24647 1.25391 1.26446 1.27102 1.28398 1.29049 1.29882 1.32341 1.36482 1.39748 1.42351 1.47448 1.50490 1.74541 1.77297 22.26861 22.44025 22.48620 22.52043 22.53711 22.55438 22.57620 22.58306 22.60340 22.63773 22.64323 22.65175 22.67215 22.69218 22.69395 22.72335 22.74774 22.77910 22.78622 22.80671 22.81348 22.84572 41.55829 41.57370 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.301761 -0.304693 0.118344 0.154886 0.018761 0.021989 0.155275 0.268948 0.283395 -0.002627 0.319677 -0.120065 -0.871012 -0.790145 -0.370606 -0.403901 -0.409217 -0.438060 -0.271158 -0.271077 -0.268407 -0.248031 -0.531361 -0.529188 0.275333 0.225152 0.235459 0.214821 0.236962 0.245515 0.268196 0.247777 0.232030 0.280092 0.226725 0.226379 0.226801 0.230514 0.215343 0.227813 0.266647 0.228046 0.252907 0.227518 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 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.301761 -0.304693 0.118344 0.154886 0.018761 0.021989 0.155275 0.268948 0.283395 -0.002627 0.319677 -0.120065 -0.135068 -0.092848 -0.102409 -0.156124 -0.177187 -0.157967 -0.044433 -0.044698 -0.041606 -0.017517 0.178443 0.179283 0.00000 1.48798798e-01 -2.49457763e-01 1.54749846e-01 4.22636408e+02 2.84165860e+01 2.96916326e+02 -5.30063880e+00 3.14758022e+00 1.27119480e+02 -7.9267 -2.6587 -0.0009 -0.0008 -0.0006 2.7058 40.7985 48.2595 65.8127 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 40.7007 48.2421 65.7804 88.1455 108.0990 112.0304 118.1176 131.4412 139.5215 157.4111 166.7060 174.0195 201.3883 223.4752 253.1536 272.5666 279.9495 299.9243 314.3989 328.6504 347.6456 367.4857 379.1954 400.4281 431.8827 434.6437 461.5197 469.5588 485.4340 492.8361 511.3183 552.0551 566.1443 586.7886 605.8388 631.6398 645.7276 675.0448 689.1523 718.6698 729.7153 761.7466 772.2513 788.3825 796.4064 798.0166 833.8222 871.2218 878.2609 889.5482 912.1315 936.9136 957.6351 967.9794 986.2625 989.4734 995.0008 1018.9764 1032.4029 1034.2362 1035.7618 1047.8141 1059.1650 1069.8467 1075.9532 1112.7705 1113.2487 1125.0210 1137.6780 1153.0220 1154.7952 1161.4717 1175.3744 1183.0538 1235.5157 1263.8830 1294.4818 1310.4016 1318.2760 1347.9709 1365.8828 1373.4785 1392.7220 1396.3728 1399.5610 1415.9880 1429.5309 1431.3297 1439.1067 1439.6029 1451.7253 1456.5742 1459.2588 1468.2176 1477.7928 1480.3293 1488.4522 1491.3710 1497.5466 1511.0998 1539.3754 1554.1676 1566.3547 1584.3231 1608.3153 1619.4560 2970.3439 2971.7101 2974.8900 2997.7754 3048.3765 3071.3252 3072.8629 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