Gaussian 09 GINC-KIMIK2020 CBGUSER 000149407 EM64L-G09RevD.01 30-Jul-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 216.1925999999999 0 1 AuxInfo=1/0/N:15,16,18,10,9,17,5,3,14,12,4,13,8,6,11,1,7,2/CRV:1.3,2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s3s4;;s2;s6;s6;s8s9;s7;s6s7;s2;s8s11;s4;s13s15;s11;s13s17;s3;s3;s5;s5;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19352.inp" -scrdir="/scratch/" chk=000149407.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 000149407 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 2 3 4 7 13 5 19 20 5 15 21 22 8 9 12 11 12 10 14 10 23 24 25 26 14 17 27 16 18 28 16 29 30 18 31 32 1.3983 1.5077 1.3771 1.4366 1.4224 1.5587 1.0956 1.0958 1.4973 1.3695 1.0955 1.0954 1.3662 1.4998 1.3764 1.4326 1.4175 1.4993 1.3716 1.565 1.0954 1.0955 1.0954 1.0955 1.4067 1.3971 1.0829 1.4176 1.3972 1.0858 1.3934 1.083 1.0891 1.3926 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 7 1 1 1 5 5 19 1 1 5 3 3 3 4 4 21 8 8 9 2 2 11 6 6 10 6 6 6 10 10 23 8 8 8 9 9 25 7 7 14 6 6 7 2 2 16 8 8 11 4 4 16 13 13 15 11 11 18 13 13 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 4 7 13 13 5 19 20 19 20 20 5 15 15 4 21 22 21 22 22 9 12 12 11 12 12 10 14 14 10 23 24 23 24 24 9 25 26 25 26 26 14 17 17 7 27 27 16 18 18 11 28 28 16 29 29 15 30 30 18 31 31 17 32 32 143.9407 123.3214 92.7379 125.1866 114.8596 119.9537 86.7951 116.306 116.3051 113.8696 113.8614 108.5298 94.1978 122.3838 143.4184 86.2692 114.1377 114.1362 116.3738 116.3738 108.3777 93.7815 122.0567 144.1618 118.6651 123.7298 117.6051 93.8197 121.691 144.4893 86.1957 116.3566 116.3484 114.1446 114.1425 108.4511 86.203 116.3709 116.369 114.1388 114.1335 108.4293 121.1341 119.7919 119.0739 119.2908 118.3386 122.3706 120.9097 119.4754 119.6149 118.2222 120.0311 121.7467 116.9157 121.7533 121.331 121.6097 120.095 118.2952 121.039 120.6449 118.3161 121.0747 120.5652 118.3601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 2 4 4 4 2 2 3 3 1 1 13 13 1 1 7 7 1 1 1 19 19 19 20 20 20 1 1 1 15 15 15 1 1 5 5 9 9 12 12 8 8 8 12 12 12 8 8 9 9 2 2 12 12 2 2 11 11 6 6 6 14 14 14 6 6 10 10 6 6 6 23 23 23 24 24 24 7 7 17 17 7 7 14 14 2 2 18 18 2 2 16 16 4 4 29 29 11 11 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 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 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 2 2 2 2 3 3 3 3 3 3 4 4 4 4 7 7 7 7 13 13 13 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 10 10 10 10 10 10 14 14 14 14 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 7 13 7 13 5 19 20 5 19 20 5 15 5 15 11 12 11 12 16 18 16 18 4 21 22 4 21 22 4 21 22 3 21 22 3 21 22 16 29 16 29 10 14 10 14 10 23 24 10 23 24 7 27 7 27 14 17 14 17 6 27 6 27 9 25 26 9 25 26 11 28 11 28 8 25 26 8 25 26 8 25 26 8 28 8 28 18 31 18 31 15 30 15 30 17 32 17 32 13 30 13 30 13 32 13 32 0.0046 179.9854 -179.9896 -0.0088 -179.9807 -64.8662 64.914 0.0144 115.1289 -115.0908 179.9816 -0.0105 -0.015 179.993 179.9661 -0.04 -0.0138 179.9802 0.023 -179.977 -179.9952 0.0048 -0.0132 -117.3101 117.2834 -117.4388 125.2643 -0.1422 117.41 0.1131 -125.2934 0.0145 115.17 -115.1393 -179.9967 -64.8413 64.8494 0.0148 179.999 -179.9719 0.0122 0.0267 -179.9843 -179.9819 0.007 -0.0256 115.097 -115.1445 179.9869 -64.8905 64.868 -0.0062 -179.9978 179.9791 -0.0126 -179.9817 0.0086 0.024 -179.9857 179.997 -0.0117 -0.009 179.9823 -0.0256 115.0965 -115.1415 179.9906 -64.8873 64.8747 0.0079 179.9966 179.9889 -0.0223 0.0233 -117.2394 117.2832 -117.221 125.5162 0.0388 117.2583 -0.0045 -125.4819 -0.0235 179.988 179.9861 -0.0024 0.0056 179.9998 179.9961 -0.0097 -0.0195 179.9877 179.9805 -0.0123 0.0096 -179.9998 -179.9904 0.0002 0.0 179.9929 -179.9843 0.0087 -0.015 179.9942 179.9906 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8515 LenP2D= 28596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.20D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00824 0.00854 0.01385 0.01467 0.01603 0.01631 0.01734 0.01778 0.01844 0.01921 0.01933 0.01975 0.02024 0.02126 0.02147 0.02149 0.02163 0.02192 0.02213 0.02254 0.02344 0.03804 0.03855 0.04949 0.05016 0.05033 0.05067 0.05389 0.05401 0.06905 0.06943 0.07275 0.07296 0.07431 0.07725 0.07966 0.08007 0.13085 0.16000 0.16000 0.16000 0.16012 0.16090 0.22490 0.22536 0.22945 0.23082 0.23388 0.24096 0.24243 0.24663 0.24941 0.25102 0.25110 0.25625 0.26384 0.29586 0.29915 0.31548 0.32300 0.34160 0.34177 0.34185 0.34187 0.34190 0.34194 0.34200 0.34335 0.34810 0.34936 0.34973 0.35090 0.35314 0.35643 0.35729 0.37751 0.38874 0.40537 0.40755 0.42216 0.43937 0.44458 0.44846 0.45214 0.45758 0.46309 0.47356 0.48556 0.49621 0.50264 RFO step: Lambda=-2.28344670D-06. 1 2 0.00062663 0.00000021 0.00000013 0.00000005 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 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 2.68434 2.90951 2.65942 2.76138 2.74517 3.01478 2.08903 2.08903 2.90288 2.67028 2.08720 2.08721 2.69627 2.90549 2.62702 2.74601 2.71856 2.90530 2.62459 3.02378 2.08683 2.08681 2.08664 2.08663 2.71915 2.73370 2.06558 2.71239 2.73056 2.07170 2.66010 2.06924 2.07333 2.61141 2.07261 2.07250 2.50701 2.15040 1.62578 2.18945 1.99513 2.09860 1.51289 2.02093 2.02089 1.99455 1.99451 1.89912 1.63818 2.14338 2.50163 1.50634 1.99821 1.99818 2.02031 2.02025 1.89904 1.62701 2.14081 2.51536 2.07379 2.11668 2.09272 1.62737 2.12957 2.52625 1.51450 2.01867 2.01871 1.99670 1.99673 1.89825 1.51431 2.01805 2.01810 1.99743 1.99746 1.89823 2.11335 2.07969 2.09014 2.04707 2.13622 2.09989 2.11939 2.07257 2.09122 2.04285 2.15416 2.08618 2.01904 2.14667 2.11748 2.13903 2.05184 2.09232 2.12521 2.05954 2.09843 2.11650 2.06641 2.10027 -0.00005 3.14155 -3.14157 0.00002 -3.14147 -1.12681 1.12711 0.00007 2.01473 -2.01454 3.14149 -0.00003 -0.00007 -3.14158 3.14159 -0.00001 0.00000 3.14158 0.00000 -3.14159 -3.14159 0.00000 -0.00006 -2.03659 2.03639 -2.03981 2.20685 -0.00336 2.03964 0.00311 -2.20709 0.00007 2.01542 -2.01524 3.14155 -1.12628 1.12624 0.00002 3.14159 -3.14145 0.00012 0.00009 -3.14153 -3.14153 0.00004 -0.00009 2.01742 -2.01763 3.14154 -1.12413 1.12400 -0.00003 -3.14156 3.14152 -0.00001 -3.14159 -0.00001 0.00001 3.14159 -3.14158 -0.00005 0.00001 3.14154 -0.00009 2.01805 -2.01826 3.14154 -1.12351 1.12337 -0.00001 -3.14159 3.14153 -0.00004 0.00008 -2.03763 2.03785 -2.03828 2.20719 -0.00052 2.03849 0.00078 -2.20693 -0.00001 3.14156 -3.14159 -0.00002 0.00002 -3.14158 -3.14159 0.00000 -0.00001 -3.14158 3.14158 0.00001 0.00001 -3.14158 -3.14158 0.00002 0.00000 3.14157 -3.14157 0.00001 -0.00002 3.14156 3.14158 -0.00002 -0.00001 -0.00014 -0.00017 -0.00006 -0.00023 -0.00008 -0.00010 -0.00011 -0.00015 -0.00033 -0.00008 -0.00008 0.00000 -0.00011 -0.00026 -0.00051 0.00028 -0.00012 -0.00031 -0.00029 -0.00008 -0.00008 -0.00008 -0.00007 0.00016 0.00000 -0.00005 -0.00001 0.00007 -0.00003 0.00002 -0.00005 -0.00006 0.00005 -0.00007 -0.00005 0.00003 0.00002 -0.00005 0.00012 -0.00002 -0.00009 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00004 0.00008 0.00003 -0.00011 -0.00007 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00006 -0.00003 0.00009 0.00008 0.00003 -0.00011 -0.00003 -0.00001 0.00005 0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00007 0.00016 -0.00023 0.00006 0.00000 -0.00007 0.00002 0.00009 -0.00011 0.00002 -0.00004 0.00001 0.00004 -0.00009 0.00004 -0.00008 0.00012 -0.00004 -0.00016 0.00005 0.00011 -0.00007 -0.00001 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00020 -0.00017 0.00002 -0.00012 -0.00003 -0.00006 -0.00006 0.00021 0.00006 -0.00010 -0.00010 0.00031 0.00019 -0.00031 -0.00076 0.00041 0.00020 -0.00029 -0.00038 -0.00007 -0.00007 -0.00007 -0.00007 0.00022 0.00041 -0.00011 -0.00020 0.00047 -0.00006 -0.00007 -0.00009 0.00003 -0.00043 0.00004 0.00002 -0.00008 -0.00001 0.00009 0.00017 -0.00016 -0.00001 -0.00008 -0.00010 -0.00009 -0.00014 -0.00013 0.00040 -0.00005 0.00015 -0.00010 0.00004 -0.00010 -0.00010 -0.00022 -0.00021 0.00046 -0.00012 0.00000 0.00012 0.00006 -0.00026 0.00020 -0.00013 0.00004 0.00009 0.00012 -0.00024 -0.00025 -0.00005 -0.00006 0.00038 0.00013 -0.00025 -0.00026 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0.00024 -0.00022 -0.00065 -0.00164 0.00090 -0.00024 -0.00074 -0.00125 -0.00026 -0.00024 -0.00024 -0.00023 0.00052 0.00025 -0.00018 -0.00005 0.00045 -0.00010 0.00005 -0.00017 -0.00015 -0.00004 -0.00017 -0.00013 0.00019 0.00005 -0.00023 0.00062 -0.00015 -0.00047 0.00021 -0.00019 -0.00019 -0.00027 -0.00027 0.00056 0.00035 0.00009 -0.00045 -0.00033 -0.00023 -0.00024 -0.00005 -0.00005 0.00065 -0.00032 -0.00012 0.00044 0.00024 0.00006 -0.00030 -0.00018 -0.00007 0.00025 0.00031 -0.00033 -0.00031 0.00001 0.00003 0.00026 0.00019 -0.00025 -0.00025 -0.00001 0.00001 0.00026 0.00030 0.00070 -0.00100 0.00018 0.00050 -0.00068 0.00021 0.00041 -0.00062 0.00000 0.00013 -0.00014 0.00008 -0.00048 0.00040 -0.00028 0.00045 -0.00018 -0.00069 -0.00020 0.00089 -0.00019 -0.00055 0.00074 -0.00002 -0.00002 -0.00001 -0.00002 -0.00007 -0.00030 0.00016 -0.00008 -0.00030 0.00015 0.00007 0.00003 0.00008 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00032 -0.00018 0.00023 0.00048 -0.00002 -0.00009 0.00017 -0.00034 -0.00008 -0.00051 0.00037 -0.00002 -0.00045 0.00043 -0.00003 0.00002 -0.00010 -0.00005 -0.00011 -0.00007 -0.00007 -0.00003 0.00010 0.00022 -0.00004 0.00005 0.00016 -0.00009 0.00004 -0.00005 0.00010 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00006 -0.00002 0.00006 0.00010 0.00015 0.00004 0.00005 0.00009 -0.00002 0.00000 -0.00003 0.00007 0.00004 -0.00010 0.00009 -0.00028 0.00012 0.00031 -0.00006 -0.00029 -0.00010 -0.00047 0.00002 0.00004 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00004 0.00001 0.00002 2.68435 2.90917 2.65898 2.76126 2.74462 3.01464 2.08870 2.08870 2.90258 2.66966 2.08696 2.08696 2.69651 2.90528 2.62637 2.74438 2.71946 2.90505 2.62385 3.02254 2.08657 2.08657 2.08640 2.08640 2.71967 2.73395 2.06540 2.71235 2.73101 2.07160 2.66014 2.06907 2.07318 2.61137 2.07244 2.07237 2.50719 2.15044 1.62555 2.19007 1.99498 2.09814 1.51310 2.02074 2.02070 1.99428 1.99425 1.89968 1.63853 2.14347 2.50118 1.50601 1.99798 1.99794 2.02025 2.02020 1.89969 1.62669 2.14070 2.51580 2.07403 2.11674 2.09242 1.62719 2.12951 2.52649 1.51480 2.01834 2.01839 1.99671 1.99676 1.89851 1.51450 2.01780 2.01785 1.99742 1.99747 1.89849 2.11365 2.08039 2.08914 2.04725 2.13673 2.09921 2.11961 2.07298 2.09060 2.04285 2.15430 2.08604 2.01912 2.14619 2.11788 2.13875 2.05229 2.09215 2.12453 2.05934 2.09932 2.11631 2.06586 2.10101 -0.00007 3.14152 -3.14159 0.00001 -3.14154 -1.12711 1.12726 -0.00001 2.01442 -2.01439 3.14156 0.00000 0.00001 -3.14155 3.14158 -0.00001 -0.00001 3.14158 -0.00001 -3.14159 3.14159 0.00000 0.00001 -2.03626 2.03621 -2.03959 2.20733 -0.00338 2.03955 0.00328 -2.20743 -0.00001 2.01491 -2.01488 3.14153 -1.12673 1.12667 -0.00001 -3.14158 -3.14154 0.00007 -0.00002 3.14159 3.14159 0.00001 0.00002 2.01764 -2.01766 -3.14159 -1.12397 1.12391 0.00001 3.14158 -3.14157 0.00000 -3.14159 0.00002 0.00001 -3.14157 3.14158 0.00001 -0.00001 -3.14159 0.00002 2.01820 -2.01822 3.14159 -1.12342 1.12335 -0.00001 3.14157 -3.14158 0.00000 -0.00002 -2.03754 2.03757 -2.03817 2.20750 -0.00058 2.03820 0.00068 -2.20740 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14158 3.14158 -0.00001 0.00000 -3.14158 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000078 0.002993 0.000627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.163262e-06 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 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 2 3 4 7 13 5 19 20 5 15 21 22 8 9 12 11 12 10 14 10 23 24 25 26 14 17 27 16 18 28 16 29 30 18 31 32 1.4205 1.5396 1.4073 1.4613 1.4527 1.5954 1.1055 1.1055 1.5361 1.4131 1.1045 1.1045 1.4268 1.5375 1.3902 1.4531 1.4386 1.5374 1.3889 1.6001 1.1043 1.1043 1.1042 1.1042 1.4389 1.4466 1.0931 1.4353 1.4449 1.0963 1.4077 1.095 1.0972 1.3819 1.0968 1.0967 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 3 1 1 7 1 1 1 5 5 19 1 1 5 3 3 3 4 4 21 8 8 9 2 2 11 6 6 10 6 6 6 10 10 23 8 8 8 9 9 25 7 7 14 6 6 7 2 2 16 8 8 11 4 4 16 13 13 15 11 11 18 13 13 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 4 7 13 13 5 19 20 19 20 20 5 15 15 4 21 22 21 22 22 9 12 12 11 12 12 10 14 14 10 23 24 23 24 24 9 25 26 25 26 26 14 17 17 7 27 27 16 18 18 11 28 28 16 29 29 15 30 30 18 31 31 17 32 32 143.641 123.2087 93.1503 125.4461 114.3127 120.2411 86.6821 115.7908 115.7885 114.2795 114.2772 108.8113 93.8606 122.8066 143.3327 86.307 114.489 114.4873 115.7552 115.7517 108.8071 93.221 122.6596 144.1195 118.8194 121.2768 119.9038 93.2413 122.0155 144.7432 86.7742 115.6612 115.6634 114.4027 114.404 108.7618 86.7635 115.626 115.6286 114.4446 114.4461 108.7606 121.086 119.1576 119.7564 117.2886 122.3966 120.3148 121.4323 118.7495 119.8182 117.0465 123.4243 119.5291 115.6824 122.9949 121.3227 122.5572 117.5617 119.8811 121.7658 118.0031 120.2311 121.2666 118.3967 120.3367 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 4 4 2 2 2 4 4 4 2 2 3 3 1 1 13 13 1 1 7 7 1 1 1 19 19 19 20 20 20 1 1 1 15 15 15 1 1 5 5 9 9 12 12 8 8 8 12 12 12 8 8 9 9 2 2 12 12 2 2 11 11 6 6 6 14 14 14 6 6 10 10 6 6 6 23 23 23 24 24 24 7 7 17 17 7 7 14 14 2 2 18 18 2 2 16 16 4 4 29 29 11 11 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 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 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 2 2 2 2 3 3 3 3 3 3 4 4 4 4 7 7 7 7 13 13 13 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 10 10 10 10 10 10 14 14 14 14 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 7 13 7 13 5 19 20 5 19 20 5 15 5 15 11 12 11 12 16 18 16 18 4 21 22 4 21 22 4 21 22 3 21 22 3 21 22 16 29 16 29 10 14 10 14 10 23 24 10 23 24 7 27 7 27 14 17 14 17 6 27 6 27 9 25 26 9 25 26 11 28 11 28 8 25 26 8 25 26 8 25 26 8 28 8 28 18 31 18 31 15 30 15 30 17 32 17 32 13 30 13 30 13 32 13 -0.0027 179.9974 -179.999 0.0012 -179.9931 -64.5616 64.5784 0.0038 115.4353 -115.4248 179.9939 -0.0017 -0.0039 -179.9995 179.9999 -0.0005 -0.0002 179.9994 -0.0001 -179.9999 180.0 0.0002 -0.0035 -116.6878 116.6767 -116.8726 126.4431 -0.1925 116.8627 0.1784 -126.4571 0.0038 115.475 -115.4649 179.9976 -64.5312 64.5289 0.001 -180.0004 -179.9916 0.007 0.0051 180.0037 180.0037 0.0022 -0.0049 115.5899 -115.6016 -180.0029 -64.408 64.4004 -0.002 180.0018 -180.0044 -0.0006 -179.9997 -0.0004 0.0008 -180.0 180.001 -0.0028 0.0005 -180.0032 -0.0049 115.6256 -115.6376 179.9972 -64.3722 64.3645 -0.0008 180.0004 -180.0034 -0.0022 0.0046 -116.7478 116.7601 -116.7851 126.4625 -0.0296 116.7969 0.0445 -126.4476 -0.0006 -180.0017 180.0002 -0.001 0.0011 180.0008 180.0004 0.0 -0.0006 180.0006 179.9993 0.0004 0.0005 180.0009 -179.9994 0.0011 0.0001 -180.0011 180.0015 0.0003 -0.0012 -180.0016 179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1925999999999 AuxInfo=1/0/N:15,16,18,10,9,17,5,3,14,12,4,13,8,6,11,1,7,2/CRV:1.3,2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s3s4;;s2;s6;s6;s8s9;s7;s6s7;s2;s8s11;s4;s13s15;s11;s13s17;s3;s3;s5;s5;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398330 0.000000 1.507742 2.763581 0.000000 1.377070 2.442795 2.089967 0.000000 2.107178 3.488443 1.558748 1.497334 0.000000 4.402246 3.752393 4.654397 5.778079 6.126356 0.000000 2.516794 1.436589 3.456924 3.781619 4.577885 2.410926 0.000000 5.195427 4.231501 5.735589 6.529453 7.112316 1.366216 2.796072 0.000000 5.726179 5.216584 5.714710 7.098562 7.253521 1.499834 3.907254 2.094357 0.000000 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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 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 1.17430 0.81364 0.75320 0.40528 0.93881 0.90402 0.78000 -0.03263 -0.03059 0.19404 1.17424 0.81361 0.75078 0.45426 0.92787 0.93072 0.79152 -0.10774 -0.02741 0.22153 1.17425 0.81414 0.72676 0.64476 0.86336 0.88151 0.93757 0.11201 0.14306 0.26363 1.17431 0.81375 0.75615 0.38330 0.93325 0.91693 0.77911 -0.10635 -0.05381 0.18567 1.17424 0.81415 0.72510 0.63618 0.87011 0.87690 0.93909 0.12697 0.12195 0.26726 1.17430 0.81375 0.75514 0.38692 0.93789 0.91765 0.77608 -0.11482 -0.09632 0.18879 1.17427 0.81369 0.75083 0.44825 0.92435 0.92342 0.78583 -0.11813 -0.13678 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0.24480 0.51535 0.24485 0.52371 0.21326 0.52081 0.22399 0.52184 0.22911 0.52003 0.23700 0.52083 0.23264 0.52060 0.23597 0.5725 -0.9862 -0.0007 1.1403 -90.3469 -92.8346 -107.9143 0.0140 0.0013 -0.0015 6.6850 4.1973 -10.8823 0.0140 0.0013 -0.0015 5.2535 25.3999 -0.0022 -7.1944 -0.1173 -0.0077 3.2824 -6.1682 -0.0006 -0.0126 -4211.9799 -1612.6040 -144.0184 -19.8018 0.0063 -1.6863 -0.0277 0.0191 0.0041 -965.1519 -789.0417 -317.7106 -0.0001 -0.0164 4.8725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:15,16,18,10,9,17,5,3,14,12,4,13,8,6,11,1,7,2/CRV:1.3,2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s3s4;;s2;s6;s6;s8s9;s7;s6s7;s2;s8s11;s4;s13s15;s11;s13s17;s3;s3;s5;s5;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420492 0.000000 1.539648 2.812626 0.000000 1.407305 2.487578 2.142235 0.000000 2.152056 3.555689 1.595351 1.536140 0.000000 4.418799 3.769203 4.664180 5.825044 6.172405 0.000000 2.561375 1.461260 3.518809 3.852354 4.666093 2.415761 0.000000 5.260452 4.281150 5.807057 6.623100 7.216689 1.426803 2.820747 0.000000 5.778126 5.272295 5.748954 7.180028 7.325624 1.537520 3.951074 2.155517 0.000000 6.520912 5.693727 6.816971 7.917886 8.327330 2.155799 4.241356 1.537416 1.600118 0.000000 3.849690 2.508790 4.952477 4.993024 5.998335 2.800506 1.453127 2.411826 4.225808 3.947815 0.000000 3.032801 2.527377 3.346195 4.439995 4.809680 1.390159 1.438601 2.471653 2.785700 3.527621 2.503106 0.000000 2.413971 1.452682 3.952243 2.793192 4.225150 4.941752 2.526612 5.138269 6.477666 6.646864 2.893427 3.849039 0.000000 5.074675 3.837401 5.963549 6.316643 7.182813 2.462900 2.518181 1.388874 3.524078 2.789236 1.438913 2.913317 4.331808 0.000000 2.476304 2.950894 3.538640 1.413050 2.799760 6.661413 4.411420 7.228173 8.114737 8.641528 5.240144 5.329060 2.493250 6.660094 0.000000 2.786911 2.518964 4.209764 2.387950 3.921108 6.248284 3.848708 6.550722 7.770161 8.044582 4.328411 5.045875 1.435335 5.766360 1.407663 0.000000 4.277165 2.862387 5.640473 5.110006 6.376390 4.246892 2.500523 3.740269 5.660920 5.244757 1.446611 3.816860 2.463788 2.495868 4.955203 3.762808 0.000000 3.745280 2.493466 5.253247 4.237844 5.659996 5.097226 2.883628 4.882901 6.602230 6.417925 2.471262 4.322044 1.444950 3.770706 3.798699 2.492117 1.381897 0.000000 2.252471 3.315766 1.105465 2.927129 2.284194 4.542635 3.767469 5.761426 5.479541 6.641453 5.190027 3.345609 4.531035 6.064322 4.275497 4.889710 6.004556 5.747441 0.000000 2.252447 3.315800 1.105469 2.927035 2.284170 4.542791 3.767571 5.761584 5.479683 6.641641 5.190130 3.345754 4.531033 6.064457 4.275401 4.889654 6.004628 5.747467 1.797839 0.000000 2.935688 4.291194 2.286019 2.248142 1.104500 6.805668 5.379245 7.876088 7.900980 8.947040 6.701567 5.472350 4.900008 7.870388 3.301376 4.493507 7.065247 6.322400 3.085099 2.507706 0.000000 2.935589 4.291032 2.286003 2.248104 1.104505 6.805514 5.379066 7.875897 7.900859 8.946849 6.701363 5.472202 4.899840 7.870178 3.301317 4.493380 7.065032 6.322205 2.507717 3.085131 1.796223 0.000000 6.134107 5.759552 5.948161 7.507612 7.526487 2.248107 4.523677 2.939025 1.104302 2.289090 4.902272 3.290409 7.010526 4.260277 8.510014 8.253053 6.325369 7.213898 5.764395 5.477383 7.964499 8.164360 0.000000 6.134108 5.759603 5.948086 7.507611 7.526400 2.248126 4.523739 2.939124 1.104293 2.289099 4.902392 3.290406 7.010614 4.260413 8.510053 8.253129 6.325508 7.214024 5.477177 5.764421 8.164329 7.964294 1.795381 0.000000 7.208876 6.357955 7.513472 8.593671 9.014709 2.939209 4.918684 2.247517 2.289527 1.104202 4.523097 4.263806 7.254388 3.295494 9.288308 8.655522 5.733678 6.947125 7.219024 7.439411 9.712271 9.544611 3.088686 2.513310 0.000000 7.209041 6.358091 7.513670 8.593843 9.014931 2.939315 4.918805 2.247543 2.289540 1.104195 4.523159 4.263951 7.254500 3.295500 9.288460 8.655646 5.733723 6.947196 7.439394 7.219427 9.545067 9.712305 2.513314 3.088633 1.795207 0.000000 2.716307 2.765870 2.538272 4.066582 4.104847 2.180726 2.202671 3.471486 3.221629 4.308234 3.496333 1.093056 4.210670 4.006372 5.178266 5.190411 4.699764 4.974965 2.445396 2.445510 4.726239 4.726152 3.527581 3.527540 5.029030 5.029180 0.000000 6.020349 4.704792 7.002286 7.190100 8.156673 3.474570 3.504715 2.192776 4.324117 3.248283 2.197115 4.009422 4.945986 1.096299 7.382742 6.350768 2.714066 4.093290 7.122571 7.122708 8.843178 8.842950 5.045102 5.045254 3.557342 3.557296 5.102471 0.000000 3.478252 4.045881 4.322556 2.209277 3.241509 7.746393 5.506294 8.322287 9.187640 9.735972 6.303366 6.403568 3.487196 7.731158 1.094993 2.187034 5.919061 4.678498 5.043644 5.043530 3.544769 3.544756 9.562046 9.562077 10.378675 10.378833 6.194557 8.421834 0.000000 3.883361 3.490938 5.299639 3.396662 4.904486 7.114317 4.698750 7.258823 8.649693 8.783223 4.917376 5.989302 2.172849 6.323435 2.173513 1.097161 4.055277 2.676290 5.969039 5.968983 5.408803 5.408673 9.162056 9.162151 9.358792 9.358902 6.223710 6.755793 2.523561 0.000000 5.373727 3.959083 6.730236 6.175085 7.467202 4.871348 3.483142 4.068734 6.152468 5.459422 2.187575 4.686777 3.459542 2.690416 5.920242 4.644660 1.096776 2.153779 7.068224 7.068305 8.146241 8.146014 6.840672 6.840831 5.843661 5.843669 5.646417 2.443981 6.829450 4.746118 0.000000 4.603132 3.480484 6.139409 4.842257 6.342357 6.166867 3.980325 5.855922 7.656957 7.378032 3.465971 5.418764 2.190426 4.649911 4.101073 2.694885 2.154852 1.096721 6.671559 6.671563 6.960327 6.960139 8.273191 8.273334 7.864414 7.864468 6.055408 4.783208 4.792518 2.411277 2.488044 0.000000 0.8345920 0.3034212 0.2238036 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8487 LenP2D= 28333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.50D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -693.040563908316 -693.145053319514 -0.104489411199 -693.291103346382 -0.146050026867 -693.289269917275 0.001833429107 -693.299776373393 -0.010506456118 -693.300493113541 -0.000716740148 -693.300509377174 -0.000016263634 -693.300514283204 -0.000004906030 -693.300437369281 0.000076913923 -693.300437392183 -0.000000022902 -693.300437699730 -0.000000307546 -693.300437876374 -0.000000176644 -693.300437893575 -0.000000017201 -693.300437893942 -0.000000000367 -693.300437894031 -0.000000000089 -693.300437894023 0.000000000008 -693.300437894 16 6.911811721352e+02 -3.972840434399e+03 1.406994171667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25242502e-01 -3.87991476e-01 -2.81015632e-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 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 0.018177955 -0.002077025 0.000028736 0.007961875 -0.009883194 -0.000019280 0.012579955 -0.015039013 0.000045940 -0.005802354 -0.008508761 -0.000014023 -0.013429227 -0.016084101 0.000057387 -0.029990530 -0.029417999 0.000058334 0.007396257 -0.002699870 0.000014714 0.015009979 0.039263694 -0.000066524 0.008640401 -0.020330715 -0.000114651 0.022049346 0.002368958 0.000052933 0.007560344 -0.009540281 -0.000026096 -0.007626449 -0.019798472 0.000011410 -0.018429628 -0.004901307 0.000023607 0.021415628 0.009789341 0.000011277 -0.023689596 0.021194937 -0.000007535 -0.010368228 0.002580435 -0.000000503 -0.032875393 0.029167991 0.000012036 0.031315150 0.028091904 -0.000013705 0.003798199 -0.002590602 -0.004739900 0.003765950 -0.002549885 0.004676867 -0.003666517 -0.001761059 0.004570100 -0.003686152 -0.001771217 -0.004621516 0.000110489 -0.004075869 0.004406431 0.000104625 -0.004044789 -0.004321120 0.003432774 0.002018311 -0.004320780 0.003440940 0.002027491 0.004295729 -0.009136651 -0.005064019 0.000000065 -0.000797208 0.009256730 -0.000004561 -0.008844181 0.002378133 0.000006676 0.001382348 0.006200406 -0.000001053 0.005206256 0.002604583 -0.000002651 -0.005006355 0.003195264 0.000001655 0.039263694 0.011651123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.320283066573 -693.320308675458 -0.000025608885 -693.320305847410 0.000002828048 -693.320309649305 -0.000003801895 -693.320309738690 -0.000000089385 -693.320309749830 -0.000000011140 -693.320309752781 -0.000000002951 -693.320309752943 -0.000000000162 -693.320309752971 -0.000000000028 -693.320309752982 -0.000000000011 -693.320309753 10 6.897059420512e+02 -3.931006475057e+03 1.386954459835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -9.914742 -9.913094 -9.913050 -9.910628 -9.905936 -9.905849 -9.905696 -9.903908 -9.903769 -9.903336 -9.902569 -9.902266 -9.902128 -9.901614 -9.901342 -9.901265 -9.899782 -9.899215 -0.806701 -0.795591 -0.766151 -0.730748 -0.702493 -0.690699 -0.654830 -0.635439 -0.601506 -0.584088 -0.574920 -0.544264 -0.533565 -0.530060 -0.505704 -0.458743 -0.451684 -0.448786 -0.414897 -0.413832 -0.411500 -0.405938 -0.399023 -0.380600 -0.365144 -0.358581 -0.346295 -0.343398 -0.325237 -0.324219 -0.323687 -0.311045 -0.305950 -0.305173 -0.291060 -0.282377 -0.272699 -0.267583 -0.265182 -0.246414 -0.223801 -0.195773 -0.181376 -0.061554 -0.056931 -0.021096 -0.000427 0.040820 0.067859 0.073343 0.077247 0.081300 0.091977 0.110298 0.111993 0.121694 0.126644 0.128313 0.142944 0.143200 0.145743 0.158243 0.161666 0.169628 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22.517914 22.568601 22.577883 22.594058 22.598196 22.617021 22.642281 22.662147 22.666994 22.711380 22.735180 22.752283 22.780576 22.786516 22.824740 22.836406 15.953774 15.953536 15.953188 15.953875 15.957423 15.958096 15.957515 15.957513 15.953178 15.952586 15.953483 15.954317 15.953760 15.952251 15.954861 15.953193 15.953472 15.954077 1.454884 1.449690 1.463610 1.486425 1.562401 1.549042 1.635336 1.589312 1.601435 1.468015 1.444960 1.449070 1.476687 1.439869 1.429581 1.180351 1.272323 1.393447 0.874074 0.878994 1.261037 1.322554 1.428817 1.276403 1.367242 1.386483 0.918694 1.428893 1.033065 1.409839 1.031244 1.330861 1.364514 0.993667 1.531980 1.534986 1.570321 1.060689 1.555911 1.114873 1.171858 1.230927 1.248509 1.430181 1.402434 1.425162 1.463114 1.594279 1.132147 1.124939 1.164131 1.201618 1.668560 1.115550 1.165211 1.124058 1.231223 1.134045 1.193897 1.148344 1.591777 1.336382 1.317748 1.344077 1.366323 1.551777 1.266333 1.645636 1.176493 1.244750 0.994166 1.353332 0.998182 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57.389856 57.401112 57.403290 57.397087 57.389526 57.386579 57.380373 6.897059420512D+02 PT1078.900S 2017-07-30T17:04:31.000+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 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 0.099940 0.070632 -0.561049 0.217693 -0.551940 0.260625 0.225871 0.257409 -0.561767 -0.551761 0.501065 -0.615082 0.511123 -0.702807 -0.461656 -0.477317 -0.552569 -0.528920 0.242218 0.242144 0.236952 0.236994 0.241219 0.241128 0.239842 0.239797 0.263032 0.255194 0.249053 0.242966 0.246532 0.243438 0.00000 -9.90585 -9.90570 -9.90391 -9.90377 -9.90334 -9.90257 -9.90227 -9.90213 -9.90161 -9.90134 -9.90127 -9.89978 -9.89922 -0.80670 -0.79559 -0.76615 -0.73075 -0.70249 -0.69070 -0.65483 -0.63544 -0.60151 -0.58409 -0.57492 -0.54426 -0.53357 -0.53006 -0.50570 -0.45874 -0.45168 -0.44879 -0.41490 -0.41383 -0.41150 -0.40594 -0.39902 -0.38060 -0.36514 -0.35858 -0.34630 -0.34340 -0.32524 -0.32422 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199 200 201 202 203 204 205 206 207 208 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 -9.91474 -9.91309 -9.91305 -9.91063 -9.90594 -9.90585 -9.90570 -9.90391 -9.90377 -9.90334 -9.90257 -9.90227 -9.90213 -9.90161 -9.90134 -9.90127 -9.89978 -9.89922 -0.80670 -0.79559 -0.76615 -0.73075 -0.70249 -0.69070 -0.65483 -0.63544 -0.60151 -0.58409 -0.57492 -0.54426 -0.53357 -0.53006 -0.50570 -0.45874 -0.45168 -0.44879 -0.41490 -0.41383 -0.41150 -0.40594 -0.39902 -0.38060 -0.36514 -0.35858 -0.34630 -0.34340 -0.32524 -0.32422 -0.32369 -0.31104 -0.30595 -0.30517 -0.29106 -0.28238 -0.27270 -0.26758 -0.26518 -0.24641 -0.22380 -0.19577 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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 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 1.17438 0.81369 0.75094 0.45460 0.92178 0.88811 0.77357 -0.04205 -0.03510 0.20884 1.17432 0.81366 0.74750 0.50892 0.91447 0.91510 0.78176 -0.11704 -0.05411 0.22735 1.17432 0.81415 0.72533 0.66960 0.85095 0.86610 0.93073 0.12535 0.14593 0.24847 1.17442 0.81382 0.75371 0.44772 0.91330 0.89543 0.76634 -0.09588 -0.05363 0.19894 1.17431 0.81417 0.72451 0.65794 0.85585 0.85906 0.93322 0.13319 0.12914 0.25275 1.17441 0.81382 0.75382 0.44212 0.92311 0.89132 0.76349 -0.12444 -0.08516 0.20170 1.17434 0.81374 0.74801 0.49525 0.90912 0.91279 0.77854 -0.11110 -0.14971 0.21554 1.17442 0.81384 0.75416 0.44854 0.88619 0.92941 0.76252 -0.03513 -0.15913 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0.24495 0.51680 0.24546 0.51634 0.24741 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 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 0.091244 0.088076 -0.550943 0.185830 -0.534154 0.245805 0.213490 0.229373 -0.543262 -0.531789 0.452933 -0.581788 0.471683 -0.665533 -0.450712 -0.462002 -0.513409 -0.498178 0.237760 0.237754 0.232078 0.232077 0.235914 0.235918 0.235141 0.235145 0.264325 0.251258 0.243481 0.238505 0.237739 0.236241 0.00000 2.30008302e-01 -3.86676562e-01 -3.14336463e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5846 -0.9828 -0.0001 1.1436 -89.9589 -92.3690 -109.0670 0.0319 0.0004 -0.0006 7.1727 4.7627 -11.9354 0.0319 0.0004 -0.0006 4.2521 25.7256 0.0203 -7.1861 0.2722 0.0034 3.4398 -7.0551 0.0048 -0.0008 -4303.6365 -1680.7267 -147.1248 -18.5024 -0.0081 -0.8607 0.0139 -0.0126 0.0240 -991.0500 -815.1495 -332.0529 0.0042 -0.0054 5.1031 0 -693.3203098 3.643E-9 1.678E-4 5.3327432,3.5409218,-8.8736649,0.0237308,0.000277,-0.0004257 C01 [X(C18H14)] 0.2300083 -0.3866766 -0.0000314 @ -0.000160768 -0.000043833 -0.000000621 -0.000067846 0.000042942 0.000001585 0.000031688 0.000052774 0.000000329 0.000096852 0.000071041 -0.000003147 -0.000164717 0.000030947 0.000000920 -0.000213728 -0.000213137 0.000002781 -0.000052795 0.000745578 -0.000000540 0.000033880 0.000273670 -0.000003500 0.000145041 0.000277081 -0.000001553 -0.000158317 -0.000225292 0.000001870 -0.000575985 -0.000684461 -0.000001805 0.000485646 -0.000176483 0.000005117 0.000186652 -0.000403203 0.000000783 0.000257356 -0.000141668 -0.000001640 0.000112075 -0.000246539 -0.000001154 0.000056275 0.000231306 0.000000178 0.000248336 0.000232803 0.000001047 -0.000076798 0.000136801 0.000000081 -0.000073290 0.000069716 0.000057588 -0.000073279 0.000070246 -0.000059802 0.000071603 0.000041551 -0.000036209 0.000073298 0.000042053 0.000039053 -0.000028444 0.000056170 -0.000056562 -0.000027599 0.000052553 0.000052353 -0.000057428 -0.000011557 0.000053568 -0.000054821 -0.000010378 -0.000050036 -0.000005062 0.000061629 -0.000001544 0.000005260 -0.000043314 0.000000574 0.000050146 -0.000065132 0.000000149 -0.000040802 -0.000083117 0.000000585 -0.000006621 -0.000071801 0.000000476 -0.000015809 -0.000068949 -0.000000924 216.1925999999999 AuxInfo=1/0/N:15,16,18,10,9,17,5,3,14,12,4,13,8,6,11,1,7,2/CRV:1.3,2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s3s4;;s2;s6;s6;s8s9;s7;s6s7;s2;s8s11;s4;s13s15;s11;s13s17;s3;s3;s5;s5;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000149407 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:15,16,18,10,9,17,5,3,14,12,4,13,8,6,11,1,7,2/CRV:1.3,2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s3s4;;s2;s6;s6;s8s9;s7;s6s7;s2;s8s11;s4;s13s15;s11;s13s17;s3;s3;s5;s5;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19805.inp" -scrdir="/scratch/" chk=000149407-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 000149407 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000746 0.000168 0.003008 0.000950 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.678183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.0257810650 208 488 208 61 61 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 32 32 32 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 0 216.1925999999999 AuxInfo=1/0/N:15,16,18,10,9,17,5,3,14,12,4,13,8,6,11,1,7,2/CRV:1.3,2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s3s4;;s2;s6;s6;s8s9;s7;s6s7;s2;s8s11;s4;s13s15;s11;s13s17;s3;s3;s5;s5;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420492 0.000000 1.539648 2.812626 0.000000 1.407305 2.487578 2.142235 0.000000 2.152056 3.555689 1.595352 1.536140 0.000000 4.418800 3.769203 4.664181 5.825045 6.172406 0.000000 2.561374 1.461260 3.518809 3.852354 4.666092 2.415761 0.000000 5.260452 4.281149 5.807056 6.623100 7.216689 1.426802 2.820747 0.000000 5.778126 5.272295 5.748954 7.180028 7.325625 1.537520 3.951074 2.155516 0.000000 6.520912 5.693726 6.816971 7.917886 8.327330 2.155798 4.241356 1.537416 1.600117 0.000000 3.849691 2.508790 4.952477 4.993024 5.998336 2.800505 1.453128 2.411826 4.225808 3.947814 0.000000 3.032802 2.527377 3.346195 4.439996 4.809681 1.390159 1.438602 2.471653 2.785699 3.527621 2.503107 0.000000 2.413971 1.452682 3.952242 2.793193 4.225150 4.941751 2.526611 5.138268 6.477666 6.646863 2.893427 3.849039 0.000000 5.074676 3.837402 5.963550 6.316643 7.182814 2.462900 2.518182 1.388874 3.524078 2.789235 1.438913 2.913318 4.331808 0.000000 2.476304 2.950895 3.538640 1.413051 2.799760 6.661413 4.411420 7.228173 8.114738 8.641527 5.240144 5.329060 2.493251 6.660095 0.000000 2.786911 2.518964 4.209763 2.387950 3.921107 6.248284 3.848708 6.550722 7.770161 8.044581 4.328411 5.045875 1.435336 5.766360 1.407663 0.000000 4.277165 2.862387 5.640472 5.110006 6.376389 4.246892 2.500523 3.740269 5.660920 5.244756 1.446611 3.816860 2.463787 2.495868 4.955203 3.762808 0.000000 3.745280 2.493466 5.253247 4.237845 5.659996 5.097226 2.883627 4.882901 6.602229 6.417924 2.471261 4.322045 1.444950 3.770706 3.798699 2.492118 1.381896 0.000000 2.252472 3.315766 1.105466 2.927129 2.284195 4.542635 3.767468 5.761426 5.479541 6.641452 5.190028 3.345609 4.531034 6.064323 4.275498 4.889710 6.004556 5.747441 0.000000 2.252447 3.315800 1.105469 2.927035 2.284170 4.542792 3.767570 5.761584 5.479683 6.641641 5.190131 3.345754 4.531033 6.064458 4.275401 4.889654 6.004629 5.747468 1.797839 0.000000 2.935688 4.291194 2.286019 2.248141 1.104500 6.805669 5.379244 7.876087 7.900980 8.947040 6.701567 5.472350 4.900008 7.870389 3.301376 4.493507 7.065247 6.322400 3.085100 2.507706 0.000000 2.935589 4.291032 2.286003 2.248103 1.104505 6.805515 5.379066 7.875896 7.900860 8.946849 6.701363 5.472202 4.899839 7.870178 3.301317 4.493380 7.065032 6.322205 2.507718 3.085131 1.796222 0.000000 6.134107 5.759552 5.948161 7.507612 7.526487 2.248107 4.523677 2.939025 1.104302 2.289089 4.902272 3.290408 7.010526 4.260276 8.510015 8.253053 6.325369 7.213897 5.764395 5.477383 7.964499 8.164360 0.000000 6.134109 5.759603 5.948086 7.507611 7.526401 2.248126 4.523739 2.939124 1.104294 2.289099 4.902392 3.290406 7.010614 4.260413 8.510053 8.253130 6.325508 7.214024 5.477177 5.764422 8.164329 7.964295 1.795381 0.000000 7.208876 6.357954 7.513472 8.593671 9.014709 2.939208 4.918684 2.247517 2.289526 1.104202 4.523096 4.263806 7.254388 3.295494 9.288308 8.655522 5.733677 6.947125 7.219023 7.439411 9.712271 9.544610 3.088685 2.513309 0.000000 7.209041 6.358090 7.513670 8.593843 9.014932 2.939314 4.918805 2.247543 2.289540 1.104195 4.523159 4.263951 7.254500 3.295499 9.288460 8.655646 5.733723 6.947196 7.439394 7.219428 9.545067 9.712305 2.513314 3.088633 1.795207 0.000000 2.716307 2.765869 2.538272 4.066582 4.104848 2.180726 2.202670 3.471485 3.221629 4.308234 3.496333 1.093056 4.210669 4.006372 5.178266 5.190410 4.699763 4.974964 2.445396 2.445510 4.726239 4.726153 3.527582 3.527541 5.029029 5.029181 0.000000 6.020350 4.704793 7.002286 7.190100 8.156673 3.474569 3.504715 2.192776 4.324117 3.248282 2.197115 4.009422 4.945986 1.096298 7.382743 6.350768 2.714067 4.093290 7.122571 7.122709 8.843178 8.842951 5.045102 5.045254 3.557342 3.557295 5.102471 0.000000 3.478252 4.045882 4.322556 2.209278 3.241508 7.746393 5.506294 8.322287 9.187640 9.735971 6.303366 6.403569 3.487196 7.731158 1.094992 2.187034 5.919061 4.678498 5.043644 5.043530 3.544769 3.544756 9.562046 9.562078 10.378674 10.378833 6.194556 8.421834 0.000000 3.883362 3.490938 5.299640 3.396663 4.904486 7.114317 4.698750 7.258822 8.649693 8.783223 4.917376 5.989303 2.172850 6.323435 2.173513 1.097162 4.055277 2.676289 5.969040 5.968983 5.408804 5.408673 9.162056 9.162151 9.358791 9.358901 6.223709 6.755793 2.523562 0.000000 5.373727 3.959083 6.730236 6.175085 7.467202 4.871348 3.483143 4.068734 6.152467 5.459421 2.187575 4.686777 3.459542 2.690416 5.920242 4.644660 1.096776 2.153779 7.068224 7.068305 8.146241 8.146014 6.840671 6.840830 5.843660 5.843668 5.646416 2.443981 6.829450 4.746118 0.000000 4.603133 3.480485 6.139410 4.842257 6.342357 6.166867 3.980325 5.855922 7.656958 7.378032 3.465971 5.418765 2.190426 4.649911 4.101073 2.694885 2.154853 1.096721 6.671560 6.671564 6.960327 6.960139 8.273191 8.273334 7.864414 7.864468 6.055408 4.783209 4.792518 2.411277 2.488044 0.000000 C18H14 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 0 216.1925999999999 AuxInfo=1/0/N:15,16,18,10,9,17,5,3,14,12,4,13,8,6,11,1,7,2/CRV:1.3,2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s3s4;;s2;s6;s6;s8s9;s7;s6s7;s2;s8s11;s4;s13s15;s11;s13s17;s3;s3;s5;s5;s9;s9;s10;s10;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8345921 0.3034212 0.2238036 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= 9316 NPrTT= 48006 LenC2= 8487 LenP2D= 28333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.50D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -693.096392441690 -693.188301432430 -0.091908990740 -693.313827571622 -0.125526139193 -693.309795553119 0.004032018503 -693.319685196939 -0.009889643820 -693.320337719773 -0.000652522834 -693.320355947051 -0.000018227278 -693.320360713068 -0.000004766016 -693.320309280303 0.000051432765 -693.320309463273 -0.000000182970 -693.320309547961 -0.000000084688 -693.320309760675 -0.000000212713 -693.320309774515 -0.000000013840 -693.320309774747 -0.000000000232 -693.320309774823 -0.000000000076 -693.320309774832 -0.000000000009 -693.320309775 16 6.897059426703e+02 -3.931006511550e+03 1.386954478040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811796. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.06D-15 1.01D-09 XBig12= 9.07D+02 2.09D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.06D-15 1.01D-09 XBig12= 1.87D+02 2.13D+00. 96 vectors produced by pass 2 Test12= 9.06D-15 1.01D-09 XBig12= 1.22D+00 9.93D-02. 96 vectors produced by pass 3 Test12= 9.06D-15 1.01D-09 XBig12= 5.49D-04 2.02D-03. 69 vectors produced by pass 4 Test12= 9.06D-15 1.01D-09 XBig12= 8.66D-08 2.66D-05. 14 vectors produced by pass 5 Test12= 9.06D-15 1.01D-09 XBig12= 2.13D-11 4.25D-07. 2 vectors produced by pass 6 Test12= 9.06D-15 1.01D-09 XBig12= 4.06D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.069 -3.640 215.646 0.001 -0.004 88.674 621.279 -6.563 452.857 0.000 -0.011 143.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2275.800S 2017-07-30T17:14:42.000+02:00 -9.91474 -9.91309 -9.91305 -9.91063 -9.90594 -9.90585 -9.90570 -9.90391 -9.90377 -9.90334 -9.90257 -9.90227 -9.90213 -9.90161 -9.90134 -9.90126 -9.89978 -9.89922 -0.80670 -0.79559 -0.76615 -0.73075 -0.70249 -0.69070 -0.65483 -0.63544 -0.60151 -0.58409 -0.57492 -0.54426 -0.53357 -0.53006 -0.50570 -0.45874 -0.45168 -0.44879 -0.41490 -0.41383 -0.41150 -0.40594 -0.39902 -0.38060 -0.36514 -0.35858 -0.34630 -0.34340 -0.32524 -0.32422 -0.32369 -0.31104 -0.30595 -0.30517 -0.29106 -0.28238 -0.27270 -0.26758 -0.26518 -0.24641 -0.22380 -0.19577 -0.18138 -0.06155 -0.05693 -0.02110 -0.00043 0.04082 0.06786 0.07334 0.07725 0.08130 0.09198 0.11030 0.11199 0.12169 0.12664 0.12831 0.14294 0.14320 0.14574 0.15824 0.16167 0.16963 0.17066 0.17634 0.18474 0.20376 0.20696 0.21668 0.22188 0.22591 0.22880 0.23004 0.23535 0.24871 0.25216 0.26461 0.26590 0.26831 0.27500 0.27577 0.28268 0.29181 0.29857 0.30329 0.31460 0.31925 0.32071 0.33661 0.33914 0.34970 0.35589 0.35674 0.36327 0.36903 0.36912 0.37733 0.38615 0.38906 0.39324 0.39388 0.40527 0.41566 0.42777 0.43056 0.43728 0.44029 0.45941 0.46202 0.46974 0.48639 0.48867 0.50365 0.50653 0.50863 0.51595 0.52393 0.53307 0.54060 0.55993 0.56439 0.58230 0.59777 0.60815 0.61607 0.62498 0.64050 0.65118 0.65458 0.68259 0.68733 0.70971 0.73961 0.74370 0.78093 0.82589 0.82938 0.87831 0.88320 0.90074 0.93381 0.95620 0.96155 0.96838 0.97835 0.98149 0.99669 1.00503 1.03077 1.04455 1.07615 1.08542 1.08563 1.10166 1.10712 1.13567 1.15827 1.17746 1.20632 1.21106 1.21992 1.22850 1.23090 1.25907 1.27031 1.36433 1.38745 1.42080 1.43830 1.46919 1.48577 22.27806 22.46666 22.51791 22.56860 22.57788 22.59406 22.59820 22.61702 22.64228 22.66215 22.66699 22.71138 22.73518 22.75228 22.78058 22.78652 22.82474 22.83641 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 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 0.091244 0.088077 -0.550943 0.185830 -0.534154 0.245805 0.213490 0.229373 -0.543262 -0.531789 0.452933 -0.581787 0.471682 -0.665533 -0.450712 -0.462001 -0.513409 -0.498178 0.237759 0.237754 0.232078 0.232077 0.235914 0.235917 0.235141 0.235145 0.264325 0.251259 0.243481 0.238505 0.237739 0.236241 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 C C C C C C C C C C C C C C C C C C 0.091244 0.088077 -0.075430 0.185830 -0.069999 0.245805 0.213490 0.229373 -0.071430 -0.061503 0.452933 -0.317462 0.471682 -0.414274 -0.207231 -0.223496 -0.275671 -0.261937 0.00000 2.29980198e-01 -3.86693375e-01 -3.11137771e-05 3.12069107e+02 -3.64038119e+00 2.15646428e+02 7.83756874e-04 -4.11645875e-03 8.86740706e+01 -5.7768 -4.4074 -0.0009 -0.0006 -0.0004 10.7481 69.2172 77.9977 146.2453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.2087 77.9765 146.2453 149.6051 159.8721 202.9014 228.6879 287.9728 292.3283 295.9137 340.5407 393.0463 424.4987 451.8642 463.1128 508.9340 518.7045 538.2615 577.6487 605.1444 619.5777 660.2408 724.2438 725.0376 749.9415 768.9180 770.6343 796.7717 798.4642 822.3354 829.2324 856.7846 860.2660 895.0456 902.2704 906.2120 918.2539 955.1553 981.5175 981.9992 1011.5321 1021.9241 1027.8166 1063.6494 1069.6161 1083.8040 1134.5703 1145.8786 1148.6327 1150.6521 1168.6210 1179.5861 1184.3167 1201.9010 1213.0144 1219.9049 1230.3349 1247.3981 1257.5961 1276.0563 1368.4055 1385.1909 1412.1530 1421.5663 1433.2926 1437.1882 1438.6109 1447.7758 1454.6264 1459.4534 1497.2973 1545.9332 1593.2312 1611.5345 1629.8134 1636.4719 2993.0549 3005.4047 3007.9698 3014.3112 3052.9260 3064.2437 3074.9673 3082.9345 3112.2882 3117.5929 3127.0727 3138.2458 3149.8368 3166.8552 3.7996 3.5387 4.4487 3.2841 2.3084 2.2137 3.0461 3.1627 4.4498 3.7499 5.8690 2.9598 4.4592 5.4940 3.1949 4.2826 5.5299 3.2986 3.3698 6.0967 3.1416 6.0406 2.7604 6.1951 1.1669 5.5285 1.2083 4.5984 1.4284 3.7714 1.9923 1.6716 4.2867 1.5139 3.5387 1.6303 3.5870 1.3514 3.9193 1.4177 4.2455 2.0525 2.1336 1.1659 1.1827 3.7021 1.5701 1.1461 1.6671 1.1367 1.6738 1.3926 1.3241 1.4919 1.6083 1.6605 2.2758 2.0117 2.6713 2.5379 4.5784 3.1454 3.9676 2.8431 3.9984 1.1364 1.1024 1.4842 1.3527 1.9838 3.7538 6.6863 8.0788 8.0762 7.5966 7.8576 1.0572 1.0567 1.0605 1.0617 1.1063 1.1064 1.1054 1.1053 1.0861 1.0877 1.0929 1.0979 1.0968 1.0913 0.0107 0.0127 0.0561 0.0433 0.0348 0.0537 0.0939 0.1545 0.2240 0.1935 0.4010 0.2694 0.4734 0.6609 0.4037 0.6535 0.8766 0.5631 0.6625 1.3154 0.7105 1.5514 0.8531 1.9188 0.3867 1.9258 0.4228 1.7200 0.5365 1.5026 0.8071 0.7230 1.8691 0.7146 1.6973 0.7888 1.7820 0.7264 2.2246 0.8055 2.5594 1.2629 1.3280 0.7771 0.7972 2.5621 1.1908 0.8866 1.2959 0.8867 1.3468 1.1417 1.0942 1.2697 1.3943 1.4560 2.0297 1.8443 2.4891 2.4348 5.0512 3.5558 4.6617 3.3851 4.8395 1.3830 1.3443 1.8329 1.6864 2.4895 4.9584 9.4149 12.0825 12.3577 11.8890 12.3982 5.5798 5.6236 5.6533 5.6839 6.0749 6.1208 6.1580 6.1896 6.1982 6.2287 6.2966 6.3704 6.4113 6.4485 0.0328 1.7279 0.3850 5.5217 0.0215 0.5514 1.6662 1.2428 3.5612 9.2566 0.7814 3.7604 1.2288 0.8257 0.5472 1.4849 0.2562 10.2158 0.0078 1.0728 0.2608 2.9327 9.3325 0.9226 1.4798 0.5845 0.0692 1.8539 8.7502 1.2821 3.9343 31.4897 0.9985 55.2129 2.5790 20.0450 2.8082 2.0288 1.7567 0.0013 2.0739 0.2458 0.0802 0.1810 3.0949 0.4443 3.4626 0.1170 3.2886 0.0081 0.4590 3.6947 0.4623 10.1770 11.2154 8.7570 4.2406 7.8078 2.6208 11.8367 8.8964 2.4371 5.4784 3.8717 3.3909 7.5306 3.4182 20.9914 3.1580 14.3312 10.6589 0.5453 0.8827 3.1252 2.3224 0.3511 28.6255 28.5737 84.5214 98.1953 2.9521 0.0951 38.2825 41.9811 0.6849 7.6824 12.2378 39.4368 31.1424 5.4796 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 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 -0.21 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.15 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 0.01 0.04 -0.11 0.29 -0.04 0.11 0.29 -0.04 0.11 0.15 0.04 -0.11 0.15 0.04 -0.11 -0.29 -0.04 0.11 -0.29 -0.02 0.10 -0.07 0.02 -0.10 -0.07 0.00 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 -0.28 0.00 0.00 -0.27 0.00 0.00 0.20 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.07 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