Gaussian 09 GINC-KIMIK2080 CBGUSER 000259794 EM64L-G09RevD.01 20-Feb-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 168.10519999999997 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,1,2,3/CRV:9.3,10.3,11.1,13.1/rA:31O1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6249.inp" -scrdir="/scratch/" chk=000259794.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 000259794 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 2 3 4 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 13 31 13 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 28 29 30 13 1.1979 1.3677 0.9975 1.202 1.5346 1.5348 1.1075 1.1075 1.5345 1.1072 1.1071 1.5329 1.1074 1.1075 1.5352 1.107 1.1071 1.5334 1.1093 1.1095 1.527 1.1076 1.1076 1.4993 1.1132 1.1148 1.0958 1.096 1.096 1.5546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 28 28 29 1 1 10 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 31 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 10 13 13 3 12 12 113.1105 111.3878 109.8353 109.831 109.9536 109.9535 105.7248 111.3656 109.9258 109.9291 109.8263 109.828 105.8168 111.1145 109.7538 109.7522 110.1099 110.1166 105.86 111.4799 109.9957 109.994 109.7635 109.7604 105.6849 111.3225 110.297 110.3089 109.7257 109.7043 105.3107 111.6868 109.8772 109.88 109.6923 109.6942 105.8427 111.9448 110.1869 110.2657 109.9566 109.106 105.1566 111.1889 111.6339 111.6369 107.3954 107.3982 107.3547 128.2556 119.6089 112.1262 121.9606 108.9682 129.0539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 1 1 10 10 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 3 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 30 1 13 1 13 1 13 2 3 2 3 3.5215 -177.8623 179.9931 -58.0552 58.0371 57.9275 179.8792 -64.0285 -57.9444 64.0072 -179.9004 179.9992 -57.976 57.9671 -58.0037 64.0211 179.9643 58.0076 -179.9676 -64.0245 179.9833 -58.0195 57.9913 57.9741 179.9713 -64.0179 -58.0021 63.9951 -179.9941 -179.9606 -57.9098 58.0075 58.2219 -179.7273 -63.81 -58.1406 63.9102 179.8275 179.9918 -58.0439 58.0231 57.8606 179.8249 -64.1081 -57.8813 64.0829 -179.85 -179.2478 58.0557 -57.5838 58.3711 -64.3254 -179.9649 -56.8664 -179.5629 64.7976 -179.9942 60.0927 -60.0754 57.9352 -61.9779 177.854 -57.9186 -177.8317 62.0002 2.0006 -176.8674 124.8278 -54.0402 -120.3275 60.8044 96.9362 -84.5758 -84.0862 94.4018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5476 LenP2D= 17913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.51D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00156 0.00300 0.00304 0.00309 0.00310 0.00331 0.00406 0.00702 0.02141 0.02744 0.03404 0.03408 0.03414 0.03453 0.03479 0.03513 0.03929 0.04761 0.04767 0.04769 0.04781 0.04807 0.04883 0.05057 0.05348 0.05483 0.05571 0.08299 0.08365 0.08397 0.08425 0.08430 0.08436 0.09595 0.12195 0.12240 0.12256 0.12276 0.12282 0.12285 0.13437 0.15530 0.15996 0.15999 0.16104 0.20624 0.21672 0.21789 0.21905 0.21905 0.21918 0.21966 0.23854 0.25410 0.25885 0.26640 0.28935 0.28987 0.29006 0.29114 0.29178 0.29623 0.31432 0.31857 0.32097 0.32406 0.32680 0.32709 0.32852 0.32854 0.32863 0.32868 0.32886 0.32892 0.32908 0.32910 0.32937 0.33726 0.33962 0.34134 0.34301 0.34887 0.47271 0.48245 0.81636 1.04687 RFO step: Lambda=-4.08026704D-09. 1 2 0.00059129 0.00000057 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.36634 2.65045 1.88310 2.35017 2.91981 2.91976 2.09780 2.09760 2.92017 2.09850 2.09832 2.91843 2.09845 2.09857 2.92098 2.09827 2.09810 2.90822 2.09246 2.09243 2.91779 2.09653 2.09634 2.86599 2.09745 2.09838 2.08931 2.09094 2.09100 2.94303 1.91630 1.97795 1.90709 1.90755 1.90683 1.90693 1.85335 1.97733 1.90810 1.90766 1.90639 1.90641 1.85388 1.97011 1.90548 1.90531 1.91189 1.91316 1.85427 1.97840 1.90804 1.90832 1.90571 1.90588 1.85331 1.95871 1.91802 1.91797 1.90937 1.90973 1.84666 1.97205 1.90528 1.90522 1.91159 1.91194 1.85400 1.98596 1.94457 1.94270 1.88508 1.88291 1.81323 1.94695 1.93679 1.93708 1.88133 1.88134 1.87755 2.17304 2.05563 2.05452 2.15203 1.93845 2.19270 -0.00104 3.13978 -3.13870 -1.00818 1.01426 1.01371 -3.13896 -1.11651 -1.00747 1.12305 -3.13769 -3.13177 -1.00101 1.01914 -1.00086 1.12991 -3.13313 1.01983 -3.13258 -1.11244 -3.13829 -1.00796 1.01414 1.01342 -3.13943 -1.11733 -1.00737 1.12297 -3.13812 -3.13173 -1.00298 1.02229 1.02430 -3.13014 -1.10487 -1.00387 1.12488 -3.13304 3.13974 -1.01189 1.00777 1.00810 3.13966 -1.12386 -1.01134 1.12022 3.13988 -3.12188 1.02509 -0.98995 1.02764 -1.10858 -3.12362 -0.98802 -3.12424 1.14390 3.13741 1.03930 -1.04746 1.00940 -1.08871 3.10771 -1.01758 -3.11569 1.08073 0.00943 -3.13469 2.17807 -0.96605 -2.15517 0.98390 -3.10785 0.03295 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0.00000 0.00003 -0.00003 0.00001 0.00012 0.00004 0.00005 0.00005 0.00004 0.00004 0.00005 0.00005 0.00006 0.00006 0.00016 0.00014 0.00015 0.00017 0.00015 0.00016 0.00015 0.00013 0.00014 0.00011 0.00012 0.00011 0.00011 0.00012 0.00010 0.00012 0.00013 0.00011 0.00013 0.00014 0.00010 0.00014 0.00015 0.00011 0.00015 0.00015 0.00011 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00054 0.00057 0.00058 0.00056 0.00059 0.00060 0.00058 0.00061 0.00062 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00013 -0.00011 -0.00011 -0.00011 0.00039 0.00037 0.00034 0.00032 0.00036 0.00034 -0.00112 -0.00101 -0.00110 -0.00099 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00010 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00003 -0.00007 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00007 -0.00004 0.00005 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00004 -0.00007 -0.00001 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00011 0.00007 0.00007 0.00011 0.00007 0.00007 0.00010 0.00006 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00028 0.00023 0.00021 0.00030 0.00025 0.00024 0.00030 0.00025 0.00024 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00006 -0.00005 -0.00005 0.00091 0.00082 0.00086 0.00095 0.00085 0.00089 0.00098 0.00088 0.00092 -0.00017 -0.00016 -0.00017 -0.00018 -0.00017 -0.00017 -0.00017 -0.00016 -0.00017 0.00089 0.00090 0.00099 0.00101 0.00096 0.00097 -0.00173 -0.00166 -0.00175 -0.00167 2.36631 2.65039 1.88310 2.35019 2.91980 2.91975 2.09780 2.09761 2.92017 2.09851 2.09832 2.91843 2.09845 2.09858 2.92097 2.09827 2.09810 2.90821 2.09247 2.09241 2.91779 2.09653 2.09634 2.86603 2.09746 2.09836 2.08932 2.09095 2.09100 2.94307 1.91636 1.97797 1.90709 1.90755 1.90682 1.90692 1.85335 1.97732 1.90810 1.90767 1.90639 1.90640 1.85389 1.97010 1.90548 1.90532 1.91186 1.91319 1.85427 1.97841 1.90803 1.90831 1.90572 1.90588 1.85331 1.95874 1.91800 1.91799 1.90933 1.90976 1.84665 1.97205 1.90529 1.90523 1.91159 1.91194 1.85400 1.98594 1.94463 1.94267 1.88513 1.88290 1.81319 1.94694 1.93678 1.93709 1.88133 1.88134 1.87755 2.17302 2.05565 2.05452 2.15206 1.93848 2.19264 -0.00105 3.13984 -3.13870 -1.00818 1.01427 1.01372 -3.13895 -1.11650 -1.00746 1.12305 -3.13767 -3.13166 -1.00094 1.01921 -1.00074 1.12998 -3.13306 1.01994 -3.13253 -1.11238 -3.13831 -1.00797 1.01412 1.01340 -3.13944 -1.11735 -1.00739 1.12295 -3.13815 -3.13145 -1.00275 1.02249 1.02460 -3.12988 -1.10464 -1.00357 1.12513 -3.13280 3.13968 -1.01194 1.00773 1.00805 3.13961 -1.12391 -1.01139 1.12017 3.13983 -3.12096 1.02591 -0.98910 1.02859 -1.10772 -3.12273 -0.98704 -3.12336 1.14482 3.13724 1.03914 -1.04763 1.00922 -1.08888 3.10753 -1.01775 -3.11585 1.08057 0.01032 -3.13379 2.17906 -0.96504 -2.15421 0.98487 -3.10958 0.03129 0.03435 -3.10796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.005088 0.000591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.293875e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 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 13 31 13 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 28 29 30 13 1.2522 1.4026 0.9965 1.2437 1.5451 1.5451 1.1101 1.11 1.5453 1.1105 1.1104 1.5444 1.1105 1.1105 1.5457 1.1104 1.1103 1.539 1.1073 1.1073 1.544 1.1094 1.1093 1.5166 1.1099 1.1104 1.1056 1.1065 1.1065 1.5574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 28 28 29 1 1 10 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 31 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 10 13 13 3 12 12 109.7962 113.3282 109.2681 109.2947 109.2535 109.2588 106.1892 113.2929 109.3261 109.301 109.2279 109.2291 106.2197 112.8789 109.1757 109.1664 109.5433 109.6161 106.242 113.3542 109.3229 109.3385 109.1892 109.1988 106.187 112.2261 109.8944 109.8915 109.3991 109.4194 105.806 112.9902 109.1646 109.1612 109.5261 109.5464 106.2264 113.7871 111.4155 111.3087 108.0072 107.8831 103.8907 111.5518 110.9698 110.9862 107.7924 107.7929 107.5759 124.5059 117.7788 117.7152 123.3023 111.0649 125.6327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 1 1 10 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 30 1 13 1 13 1 13 2 3 2 -0.0596 179.8964 -179.8341 -57.7646 58.1131 58.0815 -179.8489 -63.9713 -57.7236 64.3459 -179.7765 -179.4374 -57.3534 58.3922 -57.3449 64.7391 -179.5153 58.4322 -179.4839 -63.7382 -179.811 -57.7518 58.1059 58.0647 -179.876 -64.0184 -57.7181 64.3412 -179.8012 -179.435 -57.4665 58.5726 58.6879 -179.3437 -63.3045 -57.5175 64.451 -179.5099 179.8939 -57.9769 57.7411 57.7602 179.8893 -64.3926 -57.9452 64.184 179.902 -178.8704 58.7335 -56.7202 58.8793 -63.5168 -178.9705 -56.6095 -179.0056 65.5406 179.7604 59.5477 -60.015 57.8341 -62.3786 178.0586 -58.303 -178.5157 61.9215 0.5403 -179.6043 124.794 -55.3506 -123.482 56.3734 -178.0666 1.8881 2.068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,1,2,3/CRV:9.3,10.3,11.1,13.1/rA:31O1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.129958 0.000000 3.194416 2.248500 0.000000 5.266518 6.889915 7.153988 0.000000 6.718589 8.027003 8.316669 1.534575 0.000000 4.371650 5.538452 5.811919 1.534824 2.535441 0.000000 7.757795 9.362027 9.642961 2.534825 1.534485 3.899899 0.000000 2.855250 4.494345 4.720139 2.529944 3.895908 1.532920 5.064766 0.000000 9.167565 10.539718 10.837411 3.901219 2.537107 5.072547 1.535249 6.393755 0.000000 2.430422 3.131323 3.357702 3.894659 5.067349 2.531919 6.392004 1.533407 7.604448 0.000000 10.270381 11.859151 12.149456 5.068863 3.897128 6.394682 2.534042 7.598806 1.527010 8.909121 0.000000 1.197937 2.381112 2.493249 5.043296 6.367538 3.869449 7.578102 2.513456 8.888232 1.499267 10.112118 0.000000 2.385831 1.367695 1.201983 6.394134 7.600579 5.065275 8.911543 3.905342 10.137619 2.533858 11.435349 1.554624 0.000000 5.223933 6.954250 7.472076 1.107523 2.175988 2.177722 2.764861 2.761741 4.194028 4.189232 5.187894 5.164045 6.589228 0.000000 5.245695 7.251234 7.225180 1.107535 2.175941 2.177730 2.764932 2.761776 4.193873 4.188842 5.187894 5.169979 6.572526 1.765818 0.000000 7.015748 8.197000 8.256089 2.176883 1.107170 2.767781 2.175528 4.192264 2.767535 5.189291 4.189396 6.553598 7.673393 3.093743 2.540004 0.000000 6.999507 7.935329 8.472976 2.176907 1.107146 2.767678 2.175532 4.192224 2.767774 5.189528 4.189478 6.548884 7.687635 2.540241 3.093723 1.766299 0.000000 4.792415 5.405282 6.034247 2.175105 2.764653 1.107448 4.192029 2.177992 5.190152 2.768469 6.575402 4.161475 5.195619 2.539726 3.093697 3.089534 2.534300 0.000000 4.816214 5.782730 5.725478 2.175097 2.764564 1.107466 4.192034 2.178091 5.189970 2.767933 6.575352 4.168905 5.174461 3.093688 2.539738 2.534296 3.089207 1.767279 0.000000 7.729945 9.410354 9.882018 2.767871 2.177602 4.195956 1.107041 5.185591 2.175298 6.576610 2.765126 7.659946 9.053398 2.535365 3.089526 3.093798 2.540564 4.393473 4.735185 0.000000 7.744345 9.631620 9.696667 2.767625 2.177591 4.195856 1.107056 5.185377 2.175269 6.576217 2.765248 7.663723 9.041098 3.088987 2.535164 2.540685 3.093789 4.735092 4.393569 1.764586 0.000000 2.811136 5.028376 4.825143 2.766508 4.195699 2.181747 5.188479 1.109267 6.581625 2.174859 7.683382 2.755487 4.188475 3.088032 2.534423 4.398066 4.738855 3.100113 2.548683 5.367893 5.069575 0.000000 2.769968 4.589089 5.186112 2.767558 4.196508 2.182059 5.189504 1.109479 6.582619 2.174744 7.684437 2.743525 4.213537 2.535443 3.089546 4.739662 4.398521 2.548197 3.100486 5.070800 5.368841 1.763905 0.000000 9.388023 10.670379 10.791458 4.196425 2.769278 5.193331 2.177202 6.579156 1.107639 7.686857 2.167604 9.023007 10.192862 4.736434 4.394358 2.537430 3.092319 5.371131 5.071725 3.093142 2.539342 6.712930 6.942178 0.000000 9.376085 10.470631 10.958435 4.196534 2.769151 5.193282 2.177228 6.579246 1.107623 7.687068 2.167616 9.019703 10.203667 4.394903 4.736392 3.091720 2.537570 5.071869 5.370663 2.539584 3.093140 6.941285 6.713937 1.767355 0.000000 3.158053 3.536069 3.192124 4.197463 5.194680 2.770802 6.583972 2.183718 7.692668 1.113189 9.049571 2.150874 2.733881 4.739801 4.396582 5.076468 5.376424 3.098514 2.542176 6.943157 6.713622 2.547470 3.101091 7.613892 7.817198 0.000000 3.128218 2.877607 3.719313 4.197370 5.192688 2.768918 6.583089 2.185917 7.690715 1.114771 9.048365 2.141175 2.775721 4.399097 4.739738 5.372529 5.074340 2.540042 3.093169 6.714484 6.942196 3.103217 2.552457 7.813977 7.611910 1.769412 0.000000 11.248980 12.701999 13.001572 6.002939 4.708131 7.241513 3.492291 8.523430 2.177625 9.772173 1.095771 11.030098 12.305294 6.171562 6.171493 4.867710 4.867839 7.344866 7.344752 3.775097 3.775219 8.647926 8.648942 2.504630 2.504547 9.858625 9.856828 0.000000 10.308992 12.116284 12.236219 5.233469 4.228239 6.620709 2.804591 7.725408 2.183335 9.085702 1.095985 10.222690 11.581144 5.413200 5.117130 4.421136 4.760892 6.971533 6.743988 3.127709 2.582043 7.651550 7.853550 2.537129 3.091718 9.185759 9.353679 1.766346 0.000000 10.297981 11.940800 12.383539 5.233440 4.228107 6.620597 2.804494 7.725370 2.183361 9.085796 1.095970 10.219663 11.590558 5.117108 5.413326 4.760704 4.420998 6.743799 6.971378 2.581816 3.127753 7.852371 7.652547 3.091731 2.537330 9.354781 9.185609 1.766366 1.766045 0.000000 4.009813 0.997512 2.398398 7.818817 8.905206 6.424793 10.275028 5.441546 11.411722 4.019895 12.760304 3.290477 1.984088 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13248 0.85916 0.98134 0.84255 1.35383 1.10043 0.94257 0.41555 0.17411 0.32242 1.13232 0.85943 0.95241 0.86947 1.11877 1.21205 1.13395 0.34706 0.45507 0.32685 1.13248 0.85919 0.97819 0.83096 1.15093 1.07012 1.18346 0.32696 0.34312 0.30008 1.17429 0.81420 0.72400 0.61358 0.86464 0.88076 0.91665 0.04721 0.13905 0.21390 1.17429 0.81421 0.72422 0.61133 0.86744 0.88002 0.91444 0.04734 0.14216 0.20594 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1.4700 -0.3277 -0.9690 1.2968 8.7612 10.8150 1.4700 -114.8586 -19.6290 -14.7414 -17.2532 -41.0268 -71.6163 -10.9964 -1.4425 -8.6501 -12.4806 -7823.9573 -368.1499 -229.6185 154.6057 475.9468 56.9467 -17.7776 82.1844 -6.7325 -1412.4508 -1420.9972 -87.7142 73.5137 41.7682 6.5773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,1,2,3/CRV:9.3,10.3,11.1,13.1/rA:31O1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.582670 0.000000 2.867383 2.330085 0.000000 5.322501 6.639970 7.620877 0.000000 6.793234 7.674852 8.921406 1.545095 0.000000 4.403005 5.154091 6.346414 1.545070 2.581720 0.000000 7.858052 9.115390 10.200573 2.581377 1.545286 3.964416 0.000000 2.871501 4.302908 5.050402 2.574432 3.959517 1.544364 5.155789 0.000000 9.287172 10.227415 11.500401 3.965224 2.582804 5.164523 1.545715 6.504738 0.000000 2.453539 2.767462 3.802717 3.943256 5.141313 2.559594 6.487924 1.538965 7.724116 0.000000 10.410074 11.633664 12.776067 5.157712 3.961191 6.505569 2.576348 7.732092 1.544028 9.049184 0.000000 1.252214 2.441888 2.495774 5.133605 6.474704 3.926370 7.714894 2.559561 9.042900 1.516619 10.291191 0.000000 2.410658 1.402560 1.243656 6.533259 7.772230 5.190547 9.099993 3.994488 10.355009 2.631075 11.668745 1.557382 0.000000 5.271412 6.957208 7.718554 1.110109 2.179833 2.179622 2.811188 2.796704 4.252595 4.232528 5.274835 5.250694 6.706272 0.000000 5.301777 6.936104 7.737515 1.110003 2.180098 2.179611 2.808763 2.805301 4.253109 4.232277 5.274719 5.264040 6.711360 1.775264 0.000000 7.091785 7.627329 9.038144 2.180861 1.110480 2.810300 2.179755 4.252483 2.812177 5.259524 4.251279 6.656106 7.855574 3.096128 2.537844 0.000000 7.069761 7.649799 9.023926 2.180464 1.110383 2.812593 2.179698 4.247967 2.809445 5.262070 4.248380 6.647217 7.853549 2.534530 3.095960 1.776219 0.000000 4.824445 5.116716 6.493317 2.178868 2.804699 1.110454 4.248913 2.183010 5.276642 2.795515 6.680890 4.208555 5.314159 2.537688 3.094520 3.124715 2.577949 0.000000 4.845341 5.083183 6.506588 2.178791 2.812711 1.110514 4.252431 2.183995 5.285338 2.787420 6.687296 4.215039 5.312278 3.094535 2.530779 2.584102 3.141706 1.776562 0.000000 7.823284 9.350583 10.274471 2.809618 2.180896 4.253068 1.110359 5.270535 2.179538 6.668664 2.801532 7.793785 9.225929 2.582251 3.129604 3.096092 2.537090 4.445948 4.787597 0.000000 7.846751 9.334071 10.289783 2.812597 2.181028 4.253416 1.110264 5.277069 2.179593 6.668995 2.803101 7.804279 9.230209 3.138405 2.582942 2.535111 3.096075 4.784744 4.442961 1.775647 0.000000 2.817539 4.748142 5.218052 2.806434 4.254561 2.185165 5.277854 1.107280 6.690820 2.174046 7.815689 2.803769 4.275080 3.116046 2.580778 4.457964 4.788226 3.100709 2.549745 5.447900 5.163632 0.000000 2.780999 4.770585 5.192771 2.815017 4.254475 2.185115 5.283753 1.107265 6.690586 2.174298 7.818962 2.786714 4.267117 2.580705 3.143470 4.792207 4.443555 2.540883 3.101396 5.162940 5.469082 1.766355 0.000000 9.507334 10.191431 11.590853 4.252637 2.810191 5.281825 2.178535 6.686572 1.109437 7.802826 2.181734 9.173247 10.417341 4.786404 4.446605 2.582754 3.131399 5.452604 5.166842 3.093688 2.533050 6.821615 7.044081 0.000000 9.486645 10.204220 11.575410 4.249370 2.808254 5.279594 2.178415 6.679828 1.109336 7.800567 2.181921 9.162594 10.411573 4.440984 4.783908 3.132735 2.577760 5.155702 5.463659 2.534275 3.093573 7.037862 6.807947 1.774626 0.000000 3.165823 2.606186 4.034410 4.263466 5.295208 2.823281 6.700865 2.201753 7.839549 1.109922 9.214151 2.138415 2.835040 4.796352 4.452965 5.177368 5.478559 3.151181 2.593275 7.052856 6.823521 2.557612 3.108539 7.760115 7.960246 0.000000 3.158179 2.650557 4.022965 4.257194 5.276932 2.806226 6.690696 2.200777 7.820887 1.110412 9.200944 2.137153 2.840797 4.463198 4.790445 5.444067 5.161412 2.583601 3.111341 6.825486 7.043398 3.107868 2.570037 7.934002 7.739076 1.748343 0.000000 11.397177 12.431224 13.684241 6.098063 4.781195 7.360976 3.539911 8.663785 2.204675 9.919676 1.105616 11.214728 12.549485 6.264919 6.264649 4.939482 4.937447 7.459120 7.466842 3.819348 3.818520 8.788065 8.789090 2.528414 2.531629 10.032453 10.015398 0.000000 10.441085 11.841184 12.885487 5.315066 4.283015 6.721610 2.841226 7.851714 2.197983 9.216802 1.106478 10.396653 11.807996 5.494400 5.197695 4.473925 4.812198 7.067296 6.844168 3.160371 2.614762 7.778319 7.984052 2.549312 3.108266 9.339420 9.495838 1.787264 0.000000 10.427298 11.855578 12.875887 5.316801 4.284642 6.723458 2.845136 7.850403 2.198215 9.218784 1.106510 10.391671 11.806961 5.199570 5.495695 4.816223 4.471500 6.842405 7.075196 2.617373 3.168675 7.974690 7.780210 3.108257 2.546838 9.510788 9.336013 1.787295 1.785519 0.000000 4.357996 0.996492 2.425024 7.624856 8.625140 6.127366 10.082134 5.298771 11.162580 3.763824 12.586131 3.317465 1.976579 7.944437 7.923034 8.544049 8.567351 6.045578 6.013174 10.327663 10.310092 5.720741 5.741025 11.099698 11.113605 3.547297 3.583806 13.363663 12.804433 12.819733 0.000000 3.3753046 0.1585464 0.1525997 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5432 LenP2D= 17771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.57D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.307316096025 -616.443681798337 -0.136365702312 -616.579586246832 -0.135904448495 -615.635606460719 0.943979786113 -616.631344529661 -0.995738068943 -616.722038338741 -0.090693809079 -616.726180072312 -0.004141733571 -616.726405055824 -0.000224983511 -616.726440336226 -0.000035280402 -616.726094513774 0.000345822452 -616.726094419678 0.000000094096 -616.726094661134 -0.000000241456 -616.726094704086 -0.000000042952 -616.726094712977 -0.000000008890 -616.726094713304 -0.000000000327 -616.726094713322 -0.000000000018 -616.726094713328 -0.000000000006 -616.726094713 17 6.143099327720e+02 -2.933785312171e+03 9.556604554511e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.66362969e-01 -9.56775459e-01 -6.41232741e-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 8 8 8 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 0.003237066 0.083188922 0.007878366 -0.002184317 -0.000656407 -0.030819267 -0.032589846 -0.019294550 0.064242550 -0.000325833 -0.005627387 -0.000703496 0.000419471 0.006098965 0.000806622 -0.000767093 0.005075086 0.000740203 0.001004380 -0.005759279 -0.000763559 -0.000531831 0.000695347 -0.000199112 0.001098171 0.000393418 0.000063631 0.013155779 -0.000070966 -0.001435155 0.005905559 -0.002279420 -0.000404879 -0.016666805 -0.083367299 -0.004742657 0.029154701 0.017352185 -0.039008213 -0.000212508 -0.000109085 -0.001790930 -0.000147152 -0.000503686 0.001693669 0.000020865 -0.000231086 0.002015788 -0.000052479 0.000216244 -0.002018646 0.000040080 0.000152702 -0.001964535 0.000167304 -0.000312559 0.001942705 -0.000061058 0.000238678 -0.002164910 0.000011602 -0.000267529 0.002136772 0.000080614 -0.001533779 -0.000537292 0.000051094 -0.001886643 0.000292569 -0.000846748 -0.000062795 0.001235428 -0.000918504 0.000184436 -0.001190740 -0.002927463 0.001906416 -0.000889426 -0.002464887 0.001971812 0.002365583 0.006165677 -0.003374252 -0.000583763 -0.000321749 0.002976987 0.006118095 -0.000578966 0.004460664 -0.005148317 0.001084877 0.000424856 0.002832917 0.083367299 0.016066240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.739524411024 -616.739537525045 -0.000013114021 -616.739537119060 0.000000405985 -616.739537660711 -0.000000541650 -616.739537692712 -0.000000032001 -616.739537694014 -0.000000001302 -616.739537694125 -0.000000000111 -616.739537694132 -0.000000000008 -616.739537694140 -0.000000000008 -616.739537694 9 6.136611567811e+02 -2.915209972999e+03 9.468324640036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.835185 -18.793298 -18.788970 -10.057223 -10.020032 -9.920144 -9.899548 -9.895148 -9.889592 -9.887674 -9.887624 -9.885699 -9.878796 -1.040934 -0.984472 -0.960539 -0.741834 -0.721187 -0.694083 -0.662095 -0.628872 -0.585837 -0.543367 -0.519926 -0.517595 -0.509880 -0.455412 -0.445685 -0.433393 -0.426348 -0.411210 -0.392470 -0.389264 -0.375663 -0.373525 -0.364450 -0.360549 -0.345190 -0.338168 -0.324029 -0.316308 -0.314432 -0.299125 -0.292695 -0.292144 -0.279676 -0.279250 -0.272766 -0.267602 -0.260246 -0.226302 -0.131722 -0.016271 0.017720 0.076221 0.083262 0.089354 0.099465 0.109532 0.116727 0.124764 0.135105 0.140910 0.144381 0.149186 0.157203 0.160314 0.169600 0.174679 0.177210 0.182576 0.183761 0.193470 0.197782 0.198714 0.215512 0.220473 0.227369 0.228740 0.240423 0.247983 0.252101 0.259657 0.267216 0.271598 0.279184 0.291552 0.305368 0.312346 0.313232 0.320070 0.330167 0.348261 0.349707 0.369336 0.373093 0.391213 0.394728 0.404375 0.416931 0.429572 0.445716 0.453143 0.464277 0.479400 0.494717 0.500237 0.511851 0.528186 0.538555 0.548711 0.580554 0.594487 0.620865 0.634515 0.711787 0.720613 0.740922 0.761474 0.786328 0.823264 0.825305 0.838842 0.868040 0.887480 0.906083 0.918939 0.959418 0.963603 0.976219 0.991806 0.997481 1.011789 1.030045 1.039258 1.083582 1.089297 1.100128 1.112126 1.112732 1.160913 1.161942 1.167464 1.184848 1.212539 1.248501 1.269201 1.347496 1.433424 1.527315 1.561724 1.627718 1.673060 22.341887 22.495538 22.508172 22.556107 22.592572 22.625669 22.653762 22.672791 22.682027 22.689238 41.425224 41.496973 41.508718 29.116175 29.116808 29.116677 15.956252 15.955903 15.955335 15.957746 15.958104 15.958088 15.958894 15.958198 15.958265 15.957720 2.514404 2.679181 2.879425 1.391811 1.376852 1.439075 1.529544 1.565778 1.562678 1.588947 1.753936 1.226137 1.255429 1.563038 1.050125 2.410650 1.012968 1.122692 1.956790 1.110842 1.275217 1.310840 2.205087 1.255682 1.218367 1.539412 1.405107 1.192788 1.215091 2.272230 1.193151 1.193307 1.178871 1.049249 1.013922 1.742268 2.292484 2.363039 2.217194 2.335866 1.609613 1.053741 1.014100 0.931184 1.043889 1.582665 1.694988 1.600467 1.236284 1.888464 1.100727 0.937590 1.282988 1.130525 1.484933 1.404908 0.954236 1.237523 1.158973 1.109793 1.197294 1.356557 1.348872 1.570747 1.549400 1.667789 1.654420 1.372521 1.542084 1.217394 1.588366 1.339955 1.261645 1.096382 1.043280 1.760874 1.334005 1.322767 1.518971 1.731894 1.703489 2.083074 1.588742 1.334428 1.776861 2.001549 1.347385 2.741865 2.245214 3.143128 2.330478 1.265439 2.763113 3.062119 2.774129 2.085444 1.157103 2.264225 2.280455 2.561620 2.002543 2.630020 2.334582 2.564228 2.510766 2.528952 2.619353 2.603500 2.499137 3.051522 2.921937 2.896814 2.864665 3.043626 3.092545 3.132346 2.377060 3.030883 3.058289 3.076959 2.997909 2.462654 2.578496 2.602557 2.592155 2.601694 2.688640 2.544459 2.542574 2.560261 2.571176 2.634479 2.852417 2.724299 2.775102 2.876784 3.456452 4.142717 5.115405 5.156800 57.416645 57.406896 57.400184 57.414217 57.410603 57.402728 57.389719 57.378437 57.375507 57.372750 105.854170 105.844409 105.843254 6.136611567811D+02 PT2042.100S 2018-02-20T16:27:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O 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 -0.124449 -0.407392 -0.175479 -0.388264 -0.381398 -0.377399 -0.360109 -0.378868 -0.359652 -0.504561 -0.709385 0.150257 0.061396 0.200198 0.200291 0.194981 0.194751 0.195100 0.195590 0.192968 0.193137 0.221402 0.222797 0.196755 0.196582 0.257994 0.263302 0.218584 0.213645 0.213520 0.383707 0.00000 -9.92014 -9.89955 -9.89515 -9.88959 -9.88767 -9.88762 -9.88570 -9.87880 -1.04093 -0.98447 -0.96054 -0.74183 -0.72119 -0.69408 -0.66210 -0.62887 -0.58584 -0.54337 -0.51993 -0.51760 -0.50988 -0.45541 -0.44568 -0.43339 -0.42635 -0.41121 -0.39247 -0.38926 -0.37566 -0.37353 -0.36445 -0.36055 -0.34519 -0.33817 -0.32403 -0.31631 -0.31443 -0.29913 -0.29270 -0.29214 -0.27968 -0.27925 -0.27277 -0.26760 -0.26025 -0.22630 -0.13172 -0.01627 0.01772 0.07622 0.08326 0.08935 0.09946 0.10953 0.11673 0.12476 0.13511 0.14091 0.14438 0.14919 0.15720 0.16031 0.16960 0.17468 0.17721 0.18258 0.18376 0.19347 0.19778 0.19871 0.21551 0.22047 0.22737 0.22874 0.24042 0.24798 0.25210 0.25966 0.26722 0.27160 0.27918 0.29155 0.30537 0.31235 0.31323 0.32007 0.33017 0.34826 0.34971 0.36934 0.37309 0.39121 0.39473 0.40437 0.41693 0.42957 0.44572 0.45314 0.46428 0.47940 0.49472 0.50024 0.51185 0.52819 0.53855 0.54871 0.58055 0.59449 0.62086 0.63451 0.71179 0.72061 0.74092 0.76147 0.78633 0.82326 0.82531 0.83884 0.86804 0.88748 0.90608 0.91894 0.95942 0.96360 0.97622 0.99181 0.99748 1.01179 1.03005 1.03926 1.08358 1.08930 1.10013 1.11213 1.11273 1.16091 1.16194 1.16746 1.18485 1.21254 1.24850 1.26920 1.34750 1.43342 1.52731 1.56172 1.62772 1.67306 22.34189 22.49554 22.50817 22.55611 22.59257 22.62567 22.65376 22.67279 22.68203 22.68924 41.42522 41.49697 41.50872 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83519 -18.79330 -18.78897 -10.05722 -10.02003 -9.92014 -9.89955 -9.89515 -9.88959 -9.88767 -9.88762 -9.88570 -9.87880 -1.04093 -0.98447 -0.96054 -0.74183 -0.72119 -0.69408 -0.66210 -0.62887 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13259 0.85907 0.98527 0.86687 1.36331 1.06277 0.92436 0.43240 0.20345 0.31772 1.13238 0.85937 0.95521 0.88613 1.15215 1.04307 1.24706 0.36592 0.26743 0.50311 1.13258 0.85908 0.98404 0.85272 1.11281 1.24583 1.00249 0.23843 0.39696 0.35786 1.17431 0.81421 0.72353 0.61996 0.85722 0.88162 0.91369 0.04641 0.14535 0.20371 1.17431 0.81422 0.72373 0.61852 0.85985 0.88039 0.91119 0.04693 0.14829 0.19465 1.17430 0.81422 0.72269 0.62303 0.85983 0.88087 0.91196 0.04970 0.14556 0.19178 1.17432 0.81424 0.72487 0.61216 0.85799 0.88021 0.91142 0.04023 0.14275 0.19477 1.17427 0.81423 0.72218 0.62637 0.84424 0.89130 0.92815 0.03840 0.11966 0.21680 1.17431 0.81428 0.72445 0.60716 0.85295 0.88245 0.91333 0.04615 0.14829 0.19314 1.17424 0.81414 0.72662 0.63977 0.86296 0.90527 0.92071 0.05333 0.13638 0.24570 1.17426 0.81436 0.72495 0.68436 0.88117 0.90252 0.91509 0.16393 0.20434 0.23087 1.17468 0.81382 0.79588 0.38918 0.91544 0.85409 0.67195 0.05578 0.03767 0.15658 1.17470 0.81381 0.81056 0.29046 0.91581 0.78545 0.72013 0.12638 0.09552 0.16984 0.51340 0.29164 0.51345 0.29150 0.51357 0.29732 0.51359 0.29728 0.51362 0.29481 0.51362 0.29482 0.51340 0.29797 0.51346 0.29772 0.51191 0.26950 0.51174 0.26838 0.51414 0.29124 0.51417 0.29111 0.50297 0.23894 0.50297 0.24097 0.51138 0.27316 0.51091 0.27900 0.51089 0.27894 0.47023 0.14001 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 O O O 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 -0.147807 -0.411816 -0.182808 -0.380008 -0.372067 -0.373945 -0.352952 -0.375626 -0.356509 -0.479132 -0.695854 0.134922 0.097341 0.194963 0.195045 0.189113 0.189128 0.191563 0.191561 0.188630 0.188816 0.218594 0.219879 0.194618 0.194718 0.258087 0.256058 0.215465 0.210092 0.210171 0.389760 0.00000 6.75233137e-01 -1.49534135e+00 -3.61253440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7163 -3.8008 -0.9182 4.2702 -90.6737 -84.5986 -78.1922 18.8598 4.4454 -1.9782 -6.1856 -0.1104 6.2960 18.8598 4.4454 -1.9782 -21.8177 -33.9716 -7.3983 -19.5159 -109.3174 -26.4873 -26.3612 -5.9356 -7.5987 2.8797 -8822.0286 -420.8381 -145.2074 602.5191 175.0689 151.6004 -46.0342 58.1748 -32.0529 -1430.6444 -1381.7997 -90.4670 -21.2318 37.2278 29.6693 0 -616.7395377 4.399E-9 9.164E-6 -4.5988223,-0.0820664,4.6808887,14.0217659,3.3050453,-1.4707509 C01 [X(C10H18O3)] 0.6752331 -1.4953413 -0.3612534 @ 0.000002292 -0.000025540 0.000005990 0.000003212 0.000004709 -0.000010167 -0.000002380 0.000003616 0.000013314 -0.000001800 -0.000004659 0.000001679 0.000000726 0.000004653 -0.000005731 0.000003181 0.000006952 -0.000002322 0.000000069 0.000000209 -0.000000992 -0.000002760 -0.000003393 -0.000008478 0.000000597 0.000005060 -0.000006017 0.000006785 0.000007713 0.000010334 -0.000003742 0.000001539 -0.000004879 0.000010642 0.000026857 0.000025921 -0.000014619 -0.000025199 -0.000001123 -0.000000840 0.000005235 0.000012252 0.000000410 -0.000009797 0.000010250 0.000001020 -0.000006138 -0.000011936 -0.000000443 0.000012287 -0.000009490 -0.000001325 0.000011649 -0.000006453 0.000002198 -0.000010487 -0.000009429 -0.000000757 0.000006600 0.000009392 -0.000000342 -0.000007909 0.000006747 -0.000002552 -0.000012839 0.000014585 0.000000111 0.000002868 0.000019885 0.000000437 -0.000003115 -0.000016251 -0.000000285 0.000013795 -0.000012564 -0.000005693 -0.000016846 -0.000014630 0.000004933 0.000007513 -0.000000638 0.000002134 0.000003106 -0.000008444 0.000000230 -0.000005493 0.000005034 -0.000000190 0.000010486 0.000005669 -0.000001249 -0.000003432 -0.000011507 168.10519999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,1,2,3/CRV:9.3,10.3,11.1,13.1/rA:31O1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000259794 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,1,2,3/CRV:9.3,10.3,11.1,13.1/rA:31O1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7037.inp" -scrdir="/scratch/" chk=000259794-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 000259794 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000238 0.000066 0.127127 0.029587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.262908e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.9768047876 166 384 166 51 51 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 31 31 31 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 0 168.10519999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,1,2,3/CRV:9.3,10.3,11.1,13.1/rA:31O1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.582670 0.000000 2.867383 2.330086 0.000000 5.322500 6.639969 7.620877 0.000000 6.793234 7.674853 8.921406 1.545096 0.000000 4.403005 5.154091 6.346415 1.545069 2.581719 0.000000 7.858052 9.115390 10.200573 2.581377 1.545286 3.964416 0.000000 2.871500 4.302908 5.050402 2.574432 3.959517 1.544365 5.155789 0.000000 9.287172 10.227414 11.500401 3.965224 2.582803 5.164522 1.545714 6.504738 0.000000 2.453540 2.767463 3.802718 3.943255 5.141313 2.559593 6.487923 1.538964 7.724116 0.000000 10.410074 11.633664 12.776068 5.157713 3.961191 6.505569 2.576347 7.732093 1.544027 9.049183 0.000000 1.252215 2.441888 2.495774 5.133604 6.474703 3.926369 7.714894 2.559561 9.042899 1.516619 10.291191 0.000000 2.410659 1.402561 1.243656 6.533259 7.772230 5.190547 9.099993 3.994488 10.355009 2.631076 11.668745 1.557382 0.000000 5.271412 6.957209 7.718555 1.110110 2.179834 2.179622 2.811188 2.796705 4.252595 4.232529 5.274835 5.250694 6.706273 0.000000 5.301777 6.936104 7.737515 1.110003 2.180099 2.179610 2.808764 2.805302 4.253108 4.232277 5.274720 5.264040 6.711360 1.775265 0.000000 7.091785 7.627330 9.038145 2.180862 1.110480 2.810300 2.179755 4.252483 2.812176 5.259524 4.251279 6.656106 7.855574 3.096128 2.537845 0.000000 7.069761 7.649799 9.023927 2.180465 1.110384 2.812593 2.179699 4.247968 2.809444 5.262070 4.248380 6.647217 7.853549 2.534530 3.095961 1.776219 0.000000 4.824444 5.116716 6.493317 2.178867 2.804699 1.110454 4.248913 2.183010 5.276641 2.795515 6.680889 4.208555 5.314159 2.537688 3.094519 3.124715 2.577949 0.000000 4.845341 5.083182 6.506588 2.178791 2.812711 1.110514 4.252431 2.183996 5.285338 2.787419 6.687296 4.215038 5.312277 3.094535 2.530779 2.584103 3.141707 1.776562 0.000000 7.823284 9.350583 10.274472 2.809619 2.180896 4.253068 1.110360 5.270536 2.179538 6.668664 2.801532 7.793785 9.225929 2.582250 3.129605 3.096092 2.537090 4.445948 4.787598 0.000000 7.846751 9.334071 10.289783 2.812597 2.181028 4.253416 1.110264 5.277069 2.179592 6.668995 2.803101 7.804279 9.230209 3.138404 2.582942 2.535111 3.096075 4.784744 4.442961 1.775647 0.000000 2.817539 4.748142 5.218052 2.806434 4.254561 2.185165 5.277855 1.107280 6.690820 2.174045 7.815690 2.803769 4.275080 3.116047 2.580778 4.457965 4.788227 3.100709 2.549745 5.447901 5.163632 0.000000 2.780999 4.770586 5.192772 2.815016 4.254474 2.185115 5.283752 1.107264 6.690584 2.174297 7.818961 2.786714 4.267117 2.580705 3.143469 4.792207 4.443555 2.540883 3.101396 5.162940 5.469081 1.766354 0.000000 9.507334 10.191431 11.590853 4.252637 2.810191 5.281825 2.178534 6.686572 1.109437 7.802825 2.181734 9.173247 10.417341 4.786404 4.446605 2.582754 3.131399 5.452604 5.166842 3.093688 2.533050 6.821615 7.044081 0.000000 9.486644 10.204219 11.575410 4.249370 2.808254 5.279593 2.178415 6.679828 1.109337 7.800566 2.181921 9.162593 10.411573 4.440984 4.783908 3.132735 2.577759 5.155701 5.463659 2.534275 3.093573 7.037862 6.807946 1.774627 0.000000 3.165823 2.606186 4.034411 4.263465 5.295208 2.823280 6.700864 2.201753 7.839548 1.109922 9.214151 2.138415 2.835041 4.796352 4.452965 5.177368 5.478559 3.151181 2.593275 7.052856 6.823521 2.557612 3.108538 7.760115 7.960246 0.000000 3.158179 2.650557 4.022965 4.257194 5.276932 2.806227 6.690696 2.200777 7.820887 1.110413 9.200944 2.137153 2.840797 4.463199 4.790445 5.444067 5.161413 2.583602 3.111340 6.825486 7.043398 3.107868 2.570037 7.934002 7.739076 1.748343 0.000000 11.397176 12.431223 13.684241 6.098063 4.781195 7.360975 3.539910 8.663785 2.204675 9.919675 1.105616 11.214727 12.549485 6.264918 6.264649 4.939481 4.937446 7.459119 7.466842 3.819347 3.818520 8.788065 8.789089 2.528414 2.531629 10.032452 10.015398 0.000000 10.441084 11.841184 12.885487 5.315066 4.283015 6.721610 2.841226 7.851714 2.197984 9.216802 1.106479 10.396653 11.807996 5.494400 5.197696 4.473925 4.812198 7.067295 6.844169 3.160371 2.614762 7.778320 7.984051 2.549313 3.108267 9.339420 9.495838 1.787264 0.000000 10.427298 11.855579 12.875887 5.316802 4.284643 6.723458 2.845137 7.850404 2.198215 9.218784 1.106510 10.391671 11.806961 5.199569 5.495696 4.816223 4.471500 6.842405 7.075197 2.617373 3.168675 7.974691 7.780210 3.108257 2.546838 9.510787 9.336014 1.787294 1.785519 0.000000 4.357996 0.996492 2.425024 7.624856 8.625140 6.127367 10.082135 5.298771 11.162580 3.763825 12.586131 3.317465 1.976579 7.944438 7.923035 8.544049 8.567351 6.045578 6.013174 10.327663 10.310093 5.720741 5.741025 11.099698 11.113605 3.547298 3.583806 13.363663 12.804434 12.819733 0.000000 C10H18O3 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 0 168.10519999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,13,1,2,3/CRV:9.3,10.3,11.1,13.1/rA:31O1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.3753042 0.1585464 0.1525997 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= 6555 NPrTT= 32712 LenC2= 5432 LenP2D= 17771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.57D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.319210628483 -616.439267307170 -0.120056678687 -616.510019332113 -0.070752024943 -615.861237894147 0.648781437966 -616.694949798705 -0.833711904559 -616.731846029179 -0.036896230474 -616.737688665881 -0.005842636702 -616.739290011058 -0.001601345178 -616.739343112688 -0.000053101629 -616.739546939500 -0.000203826812 -616.739546869442 0.000000070058 -616.739547002327 -0.000000132886 -616.739547031186 -0.000000028858 -616.739547038150 -0.000000006964 -616.739547039353 -0.000000001203 -616.739547039424 -0.000000000071 -616.739547039449 -0.000000000025 -616.739547039 17 6.136612152901e+02 -2.915210109618e+03 9.468325425011e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408377. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.49D+02 5.29D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 8.28D+01 3.08D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 3.15D-01 6.95D-02. 92 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 2.06D-04 1.71D-03. 43 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 1.79D-08 1.44D-05. 6 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 2.38D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.04D-09 XBig12= 3.83D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 422 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.971 -0.140 112.715 -0.281 0.145 84.958 194.823 -13.872 219.587 -1.090 1.021 146.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1019.300S 2018-02-20T16:32:05.000+01:00 -18.83518 -18.79329 -18.78897 -10.05722 -10.02003 -9.92014 -9.89955 -9.89515 -9.88959 -9.88767 -9.88762 -9.88570 -9.87880 -1.04093 -0.98447 -0.96054 -0.74184 -0.72119 -0.69408 -0.66210 -0.62887 -0.58584 -0.54337 -0.51992 -0.51759 -0.50988 -0.45541 -0.44568 -0.43339 -0.42634 -0.41121 -0.39247 -0.38926 -0.37566 -0.37353 -0.36445 -0.36055 -0.34519 -0.33817 -0.32403 -0.31631 -0.31443 -0.29912 -0.29270 -0.29214 -0.27968 -0.27925 -0.27276 -0.26760 -0.26024 -0.22630 -0.13172 -0.01627 0.01772 0.07622 0.08326 0.08935 0.09946 0.10953 0.11672 0.12476 0.13510 0.14091 0.14437 0.14917 0.15720 0.16030 0.16959 0.17468 0.17721 0.18258 0.18376 0.19347 0.19779 0.19872 0.21551 0.22047 0.22737 0.22874 0.24043 0.24799 0.25210 0.25966 0.26721 0.27159 0.27919 0.29157 0.30538 0.31235 0.31324 0.32007 0.33016 0.34828 0.34973 0.36934 0.37310 0.39123 0.39473 0.40439 0.41694 0.42957 0.44569 0.45315 0.46428 0.47940 0.49472 0.50024 0.51185 0.52818 0.53856 0.54871 0.58055 0.59449 0.62087 0.63452 0.71179 0.72061 0.74093 0.76150 0.78633 0.82326 0.82530 0.83883 0.86803 0.88747 0.90609 0.91894 0.95942 0.96361 0.97622 0.99180 0.99747 1.01179 1.03003 1.03926 1.08358 1.08930 1.10013 1.11213 1.11274 1.16091 1.16194 1.16747 1.18486 1.21255 1.24851 1.26921 1.34750 1.43343 1.52732 1.56172 1.62773 1.67307 22.34189 22.49554 22.50817 22.55611 22.59257 22.62567 22.65376 22.67279 22.68203 22.68924 41.42522 41.49697 41.50872 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 O O O 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 -0.147804 -0.411831 -0.182827 -0.380040 -0.372099 -0.373990 -0.352992 -0.375623 -0.356474 -0.479135 -0.695872 0.134873 0.097412 0.194980 0.195063 0.189131 0.189145 0.191585 0.191581 0.188645 0.188834 0.218594 0.219881 0.194614 0.194720 0.258092 0.256068 0.215459 0.210095 0.210170 0.389748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.147804 -0.022083 -0.182827 0.010002 0.006176 0.009175 0.024487 0.062852 0.032860 0.035024 -0.060148 0.134873 0.097412 0.00000 -7.07415397e-01 1.52371727e+00 1.64189975e-02 1.54970764e+02 -1.39748674e-01 1.12714739e+02 -2.81216780e-01 1.44891076e-01 8.49583012e+01 -4.4742 -0.0004 0.0004 0.0011 6.8297 12.2022 22.2152 30.7121 38.7214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7577 29.7440 38.7060 48.2671 70.5937 91.5495 104.7780 117.0987 140.9190 152.4695 172.9698 199.6207 225.1365 290.4576 339.0598 368.7306 371.7872 432.7982 462.2363 502.2438 598.4081 624.9973 667.5469 722.9129 726.8098 747.6295 782.0160 794.2153 856.5751 888.3095 931.4335 983.7249 1005.6040 1013.3907 1025.8180 1030.8785 1059.0299 1080.0305 1081.9903 1087.5709 1097.8384 1124.2503 1185.4984 1217.2883 1218.3721 1254.5836 1256.7068 1277.4842 1280.9088 1284.3517 1296.3991 1298.7100 1301.3458 1332.8509 1353.4042 1357.8077 1365.0504 1388.0290 1416.3116 1462.2769 1463.3813 1466.4969 1471.5327 1475.9698 1478.2954 1485.1643 1489.9964 1633.8406 1661.1147 2950.1252 2951.6399 2954.2834 2962.1034 2968.5361 2969.4035 2971.9658 2984.7196 2991.4597 2991.6711 3003.1695 3008.1488 3022.0598 3037.4986 3055.4624 3068.3081 3071.0589 3498.0455 10.6086 4.1157 4.6330 1.9802 2.8131 1.7063 4.3838 2.1633 1.8990 2.0232 5.8868 3.9550 1.1318 4.9012 3.6502 3.4177 5.4417 4.5128 3.1531 4.0579 1.4356 4.6382 1.7824 1.0729 1.1101 1.2130 6.0857 1.3253 1.3465 1.8864 1.2899 5.1051 1.1744 5.2400 3.1976 2.9859 3.0740 2.2646 2.1467 2.1618 1.3792 2.9184 1.7771 1.4254 1.3050 1.2656 1.3804 1.7773 1.0956 1.0768 1.1009 1.1070 1.4786 1.4950 1.6106 1.6528 1.6983 1.2172 1.0936 1.0734 1.0694 1.0714 1.0761 1.0426 1.0776 1.0882 1.0950 9.9656 10.2686 1.0588 1.0588 1.0592 1.0592 1.0590 1.0618 1.0363 1.0966 1.0611 1.0976 1.1006 1.0968 1.1042 1.1045 1.1032 1.1007 1.0993 1.0642 0.0027 0.0021 0.0041 0.0027 0.0083 0.0084 0.0284 0.0175 0.0222 0.0277 0.1038 0.0929 0.0338 0.2436 0.2472 0.2738 0.4432 0.4980 0.3969 0.6031 0.3029 1.0675 0.4680 0.3304 0.3455 0.3995 2.1928 0.4925 0.5821 0.8770 0.6593 2.9107 0.6997 3.1706 1.9825 1.8696 2.0313 1.5563 1.4807 1.5065 0.9794 2.1733 1.4715 1.2445 1.1413 1.1736 1.2845 1.7089 1.0591 1.0465 1.0901 1.1001 1.4753 1.5648 1.7381 1.7954 1.8645 1.3817 1.2925 1.3523 1.3493 1.3576 1.3729 1.3382 1.3875 1.4141 1.4323 15.6738 16.6940 5.4295 5.4349 5.4467 5.4757 5.4981 5.5163 5.3930 5.7558 5.5946 5.7879 5.8485 5.8474 5.9414 6.0042 6.0681 6.1053 6.1084 7.6725 0.2744 0.1470 1.0118 1.3109 0.5809 0.1578 1.1955 0.6018 0.0440 0.1460 1.3025 0.4587 0.0000 2.1665 3.5582 3.0678 3.7941 8.5159 3.0327 5.1903 53.5085 32.5176 123.2250 12.4192 2.0698 0.9481 4.6395 0.2665 1.8363 5.3561 0.0232 14.4512 0.9204 33.4660 190.1192 28.3520 15.2508 0.8349 0.9261 4.9660 0.1100 20.9663 0.1101 0.9649 23.2577 0.1055 8.7048 5.5090 0.0621 0.4921 0.0834 0.2385 14.6893 14.4922 2.5987 2.9645 9.9583 11.0845 41.6795 0.2215 0.1890 0.6861 1.6859 12.4480 3.7727 2.0387 29.1700 163.0437 92.4632 0.8125 5.1432 0.0906 25.5308 142.9481 17.2165 36.2271 0.6376 31.3824 2.3938 2.3773 0.6765 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