Gaussian 09 GINC-KIMIK2070 CBGUSER 000272836 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,11,7,12,14,10,8,9,13,6,5,3,2,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:38OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s5;s3s6s7;s8;s11;s1s4s9;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s7;s7;s11;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30482.inp" -scrdir="/scratch/" chk=000272836.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 000272836 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 13 9 10 13 7 8 9 10 14 28 10 25 26 11 13 12 27 15 16 17 18 19 29 20 30 22 31 23 32 21 33 21 34 35 24 36 24 37 38 1.4087 1.4207 1.1979 1.2103 1.1849 1.4677 1.4406 1.4179 1.4043 1.4384 1.0217 1.5428 1.1152 1.1226 1.3405 1.5498 1.4638 1.0955 1.4106 1.4053 1.4106 1.4036 1.3948 1.0877 1.3976 1.0929 1.3951 1.0865 1.3967 1.0951 1.3998 1.0889 1.3972 1.0895 1.0879 1.399 1.09 1.3979 1.0908 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 8 10 10 14 5 5 5 10 10 25 1 1 5 2 2 5 3 3 6 8 8 12 11 11 15 1 1 4 6 6 17 12 12 19 12 12 20 14 14 22 14 14 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 8 9 9 14 28 28 10 25 26 25 26 26 5 11 11 5 13 13 6 7 7 12 27 27 15 16 16 4 9 9 17 18 18 19 29 29 20 30 30 22 31 31 23 32 32 21 33 33 21 34 34 20 35 35 24 36 36 24 37 37 23 38 38 110.9538 123.2055 122.3919 111.7495 125.568 119.3386 115.0626 111.4191 109.3387 108.0267 111.2734 109.5558 107.0783 106.8184 123.6316 129.4965 126.3458 129.7501 103.7742 124.1504 123.0848 112.7647 126.5093 118.5409 114.9493 118.2174 122.6555 119.1268 119.314 106.3201 134.3659 116.8922 122.4969 120.6102 120.272 120.1266 119.6015 120.2263 120.3623 119.4112 119.2093 121.1067 119.6839 119.1341 120.8382 120.0276 120.279 119.8572 119.8638 120.3829 119.605 120.0121 119.7128 120.0896 120.1976 120.5564 119.5562 119.8874 120.7486 119.2975 119.9539 119.7414 120.1027 120.1559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 8 8 9 9 9 7 7 9 9 7 7 8 8 14 14 28 28 10 10 28 28 5 5 25 25 26 26 1 1 5 5 2 2 5 5 8 8 27 27 11 11 16 16 11 11 15 15 6 6 18 18 6 6 17 17 12 12 29 29 12 12 30 30 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 36 36 18 18 37 37 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 8 8 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 11 4 9 10 25 26 10 25 26 1 11 1 11 2 13 2 13 3 7 3 7 17 18 17 18 3 6 3 6 3 6 12 27 12 27 1 4 1 4 15 16 15 16 19 29 19 29 20 30 20 30 22 31 22 31 23 32 23 32 21 33 21 33 21 34 21 34 24 36 24 36 24 37 24 37 20 35 20 35 19 35 19 35 23 38 23 38 22 38 22 38 -4.2711 178.1646 -179.3092 0.7551 -73.2395 50.1765 166.3773 86.7634 -149.8206 -33.6197 168.3903 -14.2379 6.5034 -176.1248 15.9323 -167.8916 177.9899 -5.834 -0.2873 179.8198 -178.1662 1.9409 -178.342 1.9619 -0.3832 179.9207 -4.1298 175.7644 -126.4375 53.4567 115.3496 -64.7561 0.3077 -179.4129 -176.6705 3.609 179.0632 -0.8583 3.0695 -176.8521 171.5905 -8.6305 -8.6803 171.0988 -179.9973 -0.0139 0.2156 -179.8009 -179.9403 -0.1237 -0.1632 179.6534 -179.6539 0.4302 0.0484 -179.8675 179.6464 -0.4788 -0.0388 179.836 -0.1144 179.9411 179.902 -0.0424 0.0094 179.9792 -179.8089 0.1609 -0.0123 -179.9785 179.9048 -0.0614 -0.007 179.9704 -179.8828 0.0946 -0.0413 -179.9733 179.9031 -0.0289 0.094 -179.974 -179.8756 0.0563 -0.0328 -179.9804 179.9333 -0.0143 0.0427 179.9903 -179.9346 0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12145 LenP2D= 37920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.21D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00483 0.00696 0.00863 0.01108 0.01218 0.01339 0.01406 0.01593 0.01760 0.01782 0.01957 0.01993 0.01997 0.02052 0.02054 0.02059 0.02073 0.02084 0.02101 0.02107 0.02109 0.02118 0.02120 0.02123 0.02124 0.02130 0.02131 0.02133 0.02695 0.03473 0.03570 0.04029 0.04885 0.06453 0.09864 0.13193 0.15381 0.15696 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16007 0.16012 0.16032 0.19879 0.21898 0.21999 0.22003 0.22012 0.22438 0.22734 0.23133 0.23296 0.23729 0.24022 0.24889 0.24978 0.25066 0.25110 0.25408 0.25726 0.26657 0.28185 0.31408 0.31483 0.32088 0.33690 0.34014 0.34338 0.34723 0.34813 0.34854 0.34888 0.34956 0.35057 0.35076 0.35131 0.35288 0.35832 0.36768 0.38255 0.39332 0.40551 0.41069 0.41269 0.41456 0.42331 0.42902 0.43640 0.44098 0.44605 0.45220 0.45544 0.45761 0.45946 0.45957 0.46333 0.49023 0.53331 0.59134 0.86926 1.00220 1.11103 RFO step: Lambda=-5.00214825D-09. 1 2 0.00015967 0.00000003 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.67175 2.74588 2.37042 2.38122 2.32398 2.74635 2.66987 2.65564 2.62456 2.70282 1.93517 2.93980 2.09194 2.09383 2.58099 2.87878 2.76609 2.07343 2.69838 2.70016 2.68429 2.68258 2.66124 2.07399 2.66197 2.06430 2.66290 2.07542 2.66827 2.06206 2.67360 2.07016 2.67563 2.07050 2.07012 2.67299 2.06982 2.67088 2.07018 2.06907 1.91028 2.19705 2.12170 1.96272 2.24348 2.03542 2.00378 1.95325 1.92631 1.84802 1.94423 1.89730 1.89096 1.87539 2.17490 2.23281 2.21175 2.24185 1.82939 2.19120 2.12910 1.96266 2.25269 2.01023 2.02009 2.05282 2.16632 2.06404 2.13835 1.84664 2.29818 2.04379 2.14494 2.09445 2.11451 2.08123 2.08743 2.09964 2.08942 2.09412 2.09748 2.09564 2.09006 2.07785 2.08976 2.11557 2.09451 2.09221 2.09646 2.10827 2.08397 2.09094 2.08539 2.09886 2.09893 2.09783 2.08664 2.09872 2.11612 2.07464 2.09243 2.08264 2.09906 2.10148 -0.02284 3.13175 -3.13553 0.01171 -1.22270 0.95315 2.99597 1.85095 -2.25638 -0.21356 3.10531 -0.04984 0.02634 -3.12881 0.06130 -3.10053 -3.13985 -0.01849 -0.03332 3.08569 -3.13865 -0.01963 -3.11681 0.02688 -0.01094 3.13276 -0.30068 2.86257 -2.46654 0.69671 1.73427 -1.38566 0.00320 -3.11761 -3.12267 0.03970 3.12474 -0.01049 0.00386 -3.13137 -3.12630 0.01755 -0.00557 3.13828 -3.13921 0.00721 0.00026 -3.13651 3.13868 -0.00634 -0.00064 3.13752 -3.13927 0.00487 0.00029 -3.13876 3.13941 -0.00310 -0.00002 3.14065 0.00075 -3.13903 3.13750 -0.00228 0.00001 3.14015 -3.13814 0.00200 -0.00018 -3.14030 3.13888 -0.00124 -0.00036 3.14056 -3.14102 -0.00010 -0.00138 -3.14113 3.13840 -0.00136 0.00101 3.14076 -3.13913 0.00062 -0.00020 -3.14061 3.13991 -0.00050 0.00047 3.14088 -3.14044 -0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00010 0.00001 0.00005 -0.00011 -0.00011 -0.00014 0.00005 0.00005 0.00003 0.00014 0.00021 -0.00002 0.00006 -0.00011 -0.00010 0.00004 0.00004 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00006 0.00001 0.00007 -0.00008 -0.00010 -0.00005 -0.00007 -0.00008 -0.00010 0.00020 0.00015 0.00011 0.00006 -0.00005 0.00000 -0.00005 -0.00001 -0.00011 -0.00012 -0.00006 -0.00007 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00004 0.00005 0.00006 -0.00001 0.00001 -0.00006 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 2.67182 2.74577 2.37039 2.38124 2.32399 2.74637 2.66984 2.65567 2.62456 2.70284 1.93517 2.93976 2.09194 2.09382 2.58098 2.87883 2.76610 2.07343 2.69837 2.70016 2.68429 2.68258 2.66125 2.07399 2.66197 2.06430 2.66291 2.07542 2.66827 2.06205 2.67360 2.07016 2.67564 2.07051 2.07012 2.67299 2.06982 2.67089 2.07019 2.06907 1.91029 2.19701 2.12171 1.96275 2.24348 2.03545 2.00375 1.95327 1.92626 1.84799 1.94425 1.89733 1.89096 1.87537 2.17487 2.23287 2.21175 2.24189 1.82934 2.19118 2.12910 1.96269 2.25271 2.01024 2.02008 2.05282 2.16631 2.06406 2.13838 1.84667 2.29812 2.04378 2.14493 2.09447 2.11450 2.08124 2.08743 2.09964 2.08942 2.09412 2.09747 2.09566 2.09006 2.07784 2.08976 2.11559 2.09451 2.09221 2.09646 2.10826 2.08398 2.09094 2.08540 2.09886 2.09893 2.09783 2.08664 2.09872 2.11611 2.07466 2.09241 2.08265 2.09907 2.10147 -0.02286 3.13166 -3.13552 0.01175 -1.22282 0.95304 2.99583 1.85100 -2.25632 -0.21353 3.10544 -0.04963 0.02633 -3.12875 0.06119 -3.10063 -3.13981 -0.01845 -0.03332 3.08572 -3.13865 -0.01962 -3.11681 0.02694 -0.01093 3.13282 -0.30076 2.86247 -2.46659 0.69664 1.73419 -1.38576 0.00340 -3.11747 -3.12256 0.03975 3.12469 -0.01049 0.00380 -3.13138 -3.12641 0.01744 -0.00563 3.13821 -3.13919 0.00723 0.00028 -3.13648 3.13866 -0.00637 -0.00066 3.13749 -3.13922 0.00493 0.00028 -3.13875 3.13935 -0.00316 -0.00003 3.14065 0.00074 -3.13903 3.13749 -0.00228 0.00002 3.14016 -3.13812 0.00202 -0.00017 -3.14029 3.13887 -0.00125 -0.00034 3.14057 -3.14100 -0.00009 -0.00139 -3.14113 3.13838 -0.00136 0.00101 3.14076 -3.13912 0.00062 -0.00019 -3.14064 3.13992 -0.00053 0.00046 3.14090 -3.14045 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.000827 0.000160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.039733e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 13 9 10 13 7 8 9 10 14 28 10 25 26 11 13 12 27 15 16 17 18 19 29 20 30 22 31 23 32 21 33 21 34 35 24 36 24 37 38 1.4138 1.4531 1.2544 1.2601 1.2298 1.4533 1.4128 1.4053 1.3889 1.4303 1.024 1.5557 1.107 1.108 1.3658 1.5234 1.4637 1.0972 1.4279 1.4289 1.4205 1.4196 1.4083 1.0975 1.4087 1.0924 1.4091 1.0983 1.412 1.0912 1.4148 1.0955 1.4159 1.0957 1.0955 1.4145 1.0953 1.4134 1.0955 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 7 7 8 10 10 14 5 5 5 10 10 25 1 1 5 2 2 5 3 3 6 8 8 12 11 11 15 1 1 4 6 6 17 12 12 19 12 12 20 14 14 22 14 14 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 8 9 9 14 28 28 10 25 26 25 26 26 5 11 11 5 13 13 6 7 7 12 27 27 15 16 16 4 9 9 17 18 18 19 29 29 20 30 30 22 31 31 23 32 32 21 33 33 21 34 34 20 35 35 24 36 36 24 37 37 23 38 38 109.4511 125.8815 121.5644 112.4554 128.5418 116.6211 114.8081 111.9132 110.3692 105.8836 111.3964 108.7075 108.3438 107.4522 124.6126 127.9304 126.7237 128.4485 104.8162 125.5464 121.9883 112.4523 129.0696 115.1779 115.7429 117.618 124.1209 118.261 122.5184 105.8048 131.6758 117.1007 122.896 120.0032 121.1525 119.246 119.601 120.3006 119.7151 119.984 120.1769 120.0712 119.7517 119.0519 119.7347 121.2133 120.0068 119.8747 120.1185 120.7949 119.4029 119.8022 119.4842 120.256 120.2597 120.1968 119.5555 120.2477 121.2447 118.8682 119.8872 119.3265 120.2674 120.406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 8 8 8 8 8 9 9 9 7 7 9 9 7 7 8 8 14 14 28 28 10 10 28 28 5 5 25 25 26 26 1 1 5 5 2 2 5 5 8 8 27 27 11 11 16 16 11 11 15 15 6 6 18 18 6 6 17 17 12 12 29 29 12 12 30 30 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 36 36 18 18 37 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 8 8 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 5 11 4 9 10 25 26 10 25 26 1 11 1 11 2 13 2 13 3 7 3 7 17 18 17 18 3 6 3 6 3 6 12 27 12 27 1 4 1 4 15 16 15 16 19 29 19 29 20 30 20 30 22 31 22 31 23 32 23 32 21 33 21 33 21 34 21 34 24 36 24 36 24 37 24 37 20 35 20 35 19 35 19 35 23 38 23 38 22 38 22 -1.3085 179.4361 -179.6524 0.6708 -70.0558 54.6117 171.6564 106.0516 -129.2809 -12.2362 177.921 -2.8559 1.5094 -179.2675 3.512 -177.6474 -179.9 -1.0595 -1.9092 176.7972 -179.8312 -1.1248 -178.5801 1.5402 -0.6267 179.4936 -17.2278 164.0132 -141.3226 39.9184 99.3664 -79.3926 0.1836 -178.6261 -178.9158 2.2744 179.0342 -0.6009 0.2209 -179.4143 -179.1235 1.0058 -0.3194 179.8099 -179.8634 0.413 0.015 -179.7086 179.8332 -0.3632 -0.0367 179.7669 -179.8669 0.2789 0.0165 -179.8378 179.875 -0.1778 -0.0013 179.9459 0.0429 -179.8531 179.7656 -0.1305 0.0006 179.9176 -179.8025 0.1146 -0.0101 -179.9258 179.8447 -0.071 -0.0206 179.9406 -179.967 -0.0058 -0.079 -179.9737 179.8168 -0.0778 0.0577 179.9524 -179.859 0.0356 -0.0113 -179.9439 179.9037 -0.0288 0.0269 179.9594 -179.9338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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0.49580 0.21339 0.51260 0.25678 0.49788 0.19265 0.52092 0.25066 0.51139 0.19341 0.52013 0.25166 0.50398 0.18740 0.51943 0.24989 0.51854 0.24724 0.51924 0.24586 0.51836 0.24959 0.51748 0.24751 0.51877 0.24553 -3.6523 5.8280 -4.0489 7.9812 -125.5856 -157.5062 -125.5924 6.1048 7.7353 0.6720 10.6424 -21.2781 10.6356 6.1048 7.7353 0.6720 -70.8537 124.0714 35.2961 2.4421 86.1943 29.6815 -40.3447 -2.5854 9.0988 6.7999 -9284.7444 -3852.3821 -821.8537 -128.1694 320.2129 265.1338 -289.8790 118.0083 -213.9727 -2234.3719 -1661.4773 -741.2238 44.5579 1.4563 -59.8736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,11,7,12,14,10,8,9,13,6,5,3,2,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:38OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s5;s3s6s7;s8;s11;s1s4s9;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s7;s7;s11;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.598846 0.000000 4.226078 4.036941 0.000000 2.354785 3.121745 5.447526 0.000000 2.278852 2.378334 2.802832 3.532380 0.000000 5.678916 4.989669 2.356188 7.068888 3.701599 0.000000 3.689009 2.926194 2.466750 4.900002 1.453307 2.449363 0.000000 1.413832 3.550272 3.292035 3.507066 1.412835 4.401994 2.552471 0.000000 2.374415 1.254374 3.561715 2.514849 1.405306 4.736531 2.495023 2.342593 0.000000 4.406167 3.878576 1.260090 5.726761 2.493941 1.388857 1.555673 3.233754 3.484629 0.000000 2.461314 4.821712 3.593576 4.761639 2.496769 4.358536 3.106324 1.365803 3.663992 3.464876 0.000000 3.091565 6.104903 4.771130 5.424025 3.877017 5.610878 4.568732 2.554999 4.885673 4.803902 1.463750 0.000000 1.453056 2.504112 4.401832 1.229797 2.321740 5.905901 3.725281 2.340623 1.523383 4.579333 3.656301 4.507729 0.000000 6.836042 6.209614 3.014265 8.239706 5.005830 1.430269 3.845936 5.586689 5.995618 2.539692 5.398601 6.489795 7.107859 0.000000 4.501575 7.294481 5.424659 6.844648 4.962917 5.882061 5.343176 3.785152 6.121334 5.370836 2.473735 1.427919 5.893657 6.562023 0.000000 2.995213 6.480751 5.668514 5.069468 4.540965 6.835007 5.533098 3.128538 5.226530 5.870511 2.555512 1.428865 4.428838 7.737180 2.452087 0.000000 8.046506 7.286740 4.409020 9.485782 6.128111 2.431965 4.833955 6.733618 7.149118 3.766328 6.444187 7.490456 8.331082 1.420467 7.387567 8.816088 0.000000 7.043984 6.629458 2.937849 8.382870 5.489619 2.503250 4.592262 5.933091 6.371640 3.068604 5.757578 6.713530 7.329045 1.419562 6.800107 7.848125 2.459578 0.000000 5.492350 8.558438 6.705646 7.760794 6.275254 7.234388 6.739498 5.010995 7.350157 6.741882 3.781265 2.470366 6.935324 7.817143 1.408266 2.833494 8.599137 7.958389 0.000000 4.342629 7.875601 6.900697 6.252580 5.944263 8.023489 6.887322 4.531740 6.622265 7.142110 3.828921 2.461096 5.742417 8.821590 2.815991 1.408652 9.848003 8.865759 2.445056 0.000000 5.433679 8.819397 7.360663 7.511744 6.695632 8.207619 7.415171 5.318787 7.571161 7.527315 4.316477 2.854505 6.877411 8.867724 2.444939 2.455861 9.762792 8.925206 1.414807 1.415885 0.000000 9.246903 8.537165 5.410605 10.690457 7.416166 3.733306 6.174682 7.958285 8.413302 4.980773 7.602400 8.539947 9.556999 2.452703 8.316614 9.857958 1.409144 2.838675 9.428840 10.807132 10.624963 0.000000 8.394518 7.986085 4.301472 9.731925 6.899756 3.773144 5.985696 7.296712 7.766844 4.475570 7.032094 7.870788 8.702937 2.440401 7.801354 9.008187 2.815533 1.411989 8.851137 9.926223 9.865586 2.440644 0.000000 9.408316 8.852890 5.374624 10.808412 7.756355 4.263422 6.669256 8.211000 8.691278 5.274658 7.866607 8.716567 9.729412 2.834624 8.510124 9.951442 2.447760 2.462032 9.550683 10.849303 10.678278 1.414488 1.413369 0.000000 4.107180 3.758085 3.290284 5.551162 2.111285 2.623059 1.107006 2.850040 3.272756 2.214073 3.049227 4.436386 4.359813 4.029380 5.026097 5.528403 4.779747 4.992748 6.418996 6.814951 7.204975 6.166327 6.328736 6.837781 0.000000 4.303588 2.426928 3.042660 5.019525 2.054556 2.865980 1.108009 3.397128 2.507233 2.180255 4.146343 5.608075 3.970294 4.207011 6.432780 6.482941 5.088814 5.002825 7.824651 7.862973 8.460872 6.426675 6.356427 6.977371 1.795883 0.000000 3.405425 5.072839 3.310215 5.590936 2.704114 3.534637 2.752827 2.084313 4.063269 2.920948 1.097210 2.177509 4.411528 4.538835 2.616949 3.497381 5.473989 5.047951 4.024316 4.638512 4.858507 6.640861 6.294119 7.002956 2.483712 3.850173 0.000000 5.987835 5.137558 3.228687 7.372390 3.899111 1.024048 2.497184 4.669569 4.950925 2.062085 4.607604 5.883461 6.193604 2.079286 6.108287 7.149277 2.529346 3.379707 7.473355 8.340735 8.492619 3.935654 4.519678 4.753308 2.308318 2.777023 3.714496 0.000000 5.012919 7.355808 5.160801 7.362022 4.978027 5.224859 5.050844 4.027742 6.269815 4.951246 2.664386 2.185126 6.304442 5.814384 1.097508 3.447381 6.507284 6.157165 2.171322 3.913490 3.437234 7.408693 7.102845 7.684068 4.618709 6.143413 2.332303 5.390210 0.000000 2.261793 5.857836 5.614913 4.086966 4.211453 6.994687 5.410467 2.865302 4.622391 5.880951 2.803796 2.186858 3.599764 7.984942 3.445585 1.092380 9.141799 8.079580 3.925852 2.171551 3.443200 10.235419 9.305308 10.316095 5.552823 6.245487 3.878292 7.326164 4.355216 0.000000 8.177226 7.297908 4.911968 9.617029 6.161832 2.642147 4.778312 6.826799 7.200846 4.028078 6.540982 7.627920 8.442973 2.187996 7.515433 8.986351 1.098267 3.455029 8.751921 10.037710 9.944886 2.174365 3.913794 3.441013 4.523456 4.955556 5.526348 2.288395 6.597943 9.314658 0.000000 6.326292 6.084088 2.224322 7.585434 4.977986 2.749286 4.329742 5.347275 5.760896 2.781305 5.281083 6.211336 6.591275 2.177713 6.454212 7.219907 3.446270 1.091193 7.598673 8.254583 8.432814 3.929839 2.186625 3.454524 4.908229 4.792876 4.748015 3.753009 5.967909 7.369408 4.353819 0.000000 6.530666 9.465366 7.360751 8.824322 7.134697 7.665201 7.443653 5.942749 8.283943 7.345459 4.646033 3.459392 7.962121 8.113281 2.172595 3.928968 8.758705 8.260931 1.095481 3.440315 2.181101 9.482830 9.026722 9.613068 7.041602 8.538441 4.691004 7.869640 2.496056 5.021327 8.900653 8.009235 0.000000 4.752752 8.350212 7.678975 6.352195 6.616249 8.957417 7.684990 5.218307 7.114173 7.994082 4.718553 3.450169 6.046880 9.778305 3.911654 2.168005 10.851489 9.770281 3.438180 1.095664 2.178820 11.815017 10.837415 11.814910 7.678859 8.605558 5.612821 9.294853 5.009151 2.492507 11.056986 9.094294 4.346793 0.000000 6.441906 9.881277 8.400165 8.431289 7.783896 9.245444 8.509147 6.400095 8.629760 8.595433 5.411805 3.949960 7.871308 9.848804 3.438745 3.446824 10.710512 9.862878 2.182556 2.183567 1.095459 11.514671 10.735764 11.531934 8.283507 9.556013 5.931193 9.532357 4.342654 4.345300 10.903514 9.377252 2.516471 2.512466 0.000000 10.177981 9.395329 6.443554 11.640141 8.296536 4.600914 6.995990 8.856287 9.309236 5.917219 8.459286 9.377548 10.492039 3.442323 9.070775 10.731491 2.169798 3.933958 10.150907 11.652925 11.400919 1.095302 3.437010 2.182050 6.878445 7.198369 7.452657 4.617068 8.106178 11.146586 2.494427 5.025103 10.127666 12.683916 12.267265 0.000000 8.769264 8.493630 4.730767 10.036790 7.465928 4.661982 6.701664 7.780485 8.253403 5.152759 7.534100 8.273471 9.077687 3.429212 8.218659 9.310988 3.911018 2.165046 9.181099 10.165910 10.116365 3.434950 1.095495 2.177332 7.140559 7.090951 6.900104 5.490649 7.606190 9.589986 5.009281 2.506510 9.358670 11.024281 10.940412 4.345604 0.000000 10.437438 9.901459 6.389225 11.831974 8.832466 5.358223 7.761790 9.257310 9.752814 6.353972 8.878319 9.661868 10.769941 3.929526 9.384195 10.883353 3.440543 3.452323 10.351017 11.721801 11.488562 2.181932 2.182405 1.094906 7.927803 8.059238 8.020440 5.827575 8.549726 11.277576 4.345390 4.358776 10.343257 12.683061 12.295404 2.518108 2.513412 0.000000 0.2825224 0.1323665 0.0968207 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= 251 251 251 251 252 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12152 LenP2D= 37894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.88D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1102.76017992066 -1102.87714253981 -0.116962619146 -1102.94995014025 -0.072807600446 -1102.24526944577 0.704680694483 -1103.25951978612 -1.014250340349 -1103.29831810912 -0.038798322998 -1103.30927486040 -0.010956751286 -1103.31103932360 -0.001764463202 -1103.31124767546 -0.000208351850 -1103.31126419735 -0.000016521894 -1103.31131285771 -0.000048660365 -1103.31131418246 -0.000001324750 -1103.31130959012 0.000004592346 -1103.31131795213 -0.000008362013 -1103.31131827496 -0.000000322832 -1103.31131829976 -0.000000024794 -1103.31131829996 -0.000000000206 -1103.31131829999 -0.000000000029 -1103.31131830005 -0.000000000061 -1103.31131830 19 1.099116234214e+03 -6.293039810046e+03 2.231073637832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43692974e+00 2.29292173e+00 -1.59295885e+00 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 8 8 8 8 7 7 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 -0.001006014 0.014201988 -0.003257850 -0.047466524 -0.065518530 -0.013468875 0.022618172 -0.009758574 0.067342538 0.037314040 -0.064539437 0.030920744 0.001589959 0.013013454 0.010672746 0.001386459 -0.000827581 0.008121598 0.007952188 -0.008021442 -0.015461105 -0.014686227 -0.029626351 -0.007069735 0.048529329 0.065337345 0.009564354 -0.027187197 0.012614890 -0.065062036 0.001151346 0.022178971 -0.002810699 -0.012890405 -0.006644081 -0.005805928 -0.040154311 0.044130822 -0.028863289 0.011449390 -0.005816595 -0.015764141 -0.002595995 0.003085972 -0.001558732 0.008869260 -0.011404744 0.009328434 0.001737923 -0.000795501 0.000049679 0.011633734 -0.004704638 0.011498500 -0.000351802 0.010438490 -0.003325364 0.004680698 -0.006065726 0.004736555 0.007898213 0.007793221 0.002793487 -0.009184460 0.003934713 -0.005986318 -0.001107564 0.000940245 0.008255327 -0.008398367 0.004179331 0.006857627 -0.001239218 -0.003963282 0.003935365 0.005737788 0.005496709 0.005998487 -0.001497959 -0.002909992 -0.001699310 0.002284584 -0.000991786 -0.001353075 -0.004944866 0.001693160 -0.003699183 0.000149998 0.002708536 -0.000619810 0.000711169 -0.000688288 -0.007419781 -0.003132119 0.001194412 -0.003328303 0.000064720 0.004522505 -0.001266358 0.002853514 -0.001608288 0.002514120 0.003815737 0.003274974 0.001662336 -0.003028654 0.001279606 -0.001881562 0.000431229 -0.000069325 0.002998032 -0.003987770 0.001934818 0.002451523 0.067342538 0.018622937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.33148768691 -1103.33151097093 -0.000023284014 -1103.33151082859 0.000000142340 -1103.33151102815 -0.000000199564 -1103.33151105990 -0.000000031753 -1103.33151107682 -0.000000016914 -1103.33151107790 -0.000000001083 -1103.33151107792 -0.000000000015 -1103.33151107793 -0.000000000012 -1103.33151108 9 1.098106133513e+03 -6.259203630691e+03 2.214613084074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850609 -18.798643 -18.779970 -18.769549 -14.094803 -14.073805 -10.058752 -10.041489 -10.038875 -10.031428 -9.989123 -9.975138 -9.939462 -9.936352 -9.929100 -9.925414 -9.920869 -9.918885 -9.918762 -9.916793 -9.916682 -9.916489 -9.914464 -9.911678 -1.061648 -0.993496 -0.987984 -0.982689 -0.907194 -0.893670 -0.792742 -0.790259 -0.750142 -0.737011 -0.696379 -0.693299 -0.689891 -0.683815 -0.630794 -0.609536 -0.588467 -0.582899 -0.567606 -0.554192 -0.542241 -0.536930 -0.512233 -0.491010 -0.482434 -0.479485 -0.455554 -0.450443 -0.447867 -0.436460 -0.426792 -0.413339 -0.407026 -0.403835 -0.399788 -0.395207 -0.393469 -0.385376 -0.382658 -0.379540 -0.379132 -0.368243 -0.363812 -0.361070 -0.340376 -0.337311 -0.335467 -0.320813 -0.318902 -0.307153 -0.292649 -0.284545 -0.279454 -0.267408 -0.243152 -0.239037 -0.236685 -0.236091 -0.218303 -0.202294 -0.129498 -0.075245 -0.061865 -0.054446 -0.046298 -0.025441 0.000915 0.006948 0.017349 0.031674 0.055366 0.065632 0.085800 0.088021 0.092189 0.096197 0.100290 0.107874 0.117191 0.120106 0.123846 0.128299 0.130347 0.133221 0.139055 0.144910 0.147936 0.157696 0.163955 0.169894 0.178087 0.188720 0.204779 0.209447 0.213035 0.216901 0.218263 0.225046 0.234852 0.236099 0.239378 0.254652 0.255043 0.264918 0.269544 0.271540 0.275860 0.287356 0.289513 0.302662 0.304472 0.308818 0.312607 0.315171 0.319149 0.320824 0.326138 0.337456 0.341718 0.345848 0.348809 0.354212 0.355875 0.364577 0.368379 0.371358 0.375943 0.377826 0.382243 0.386116 0.386818 0.395734 0.399338 0.406090 0.407568 0.413141 0.419939 0.423420 0.428602 0.431366 0.433866 0.446035 0.455415 0.457706 0.470188 0.473154 0.481917 0.500071 0.502618 0.506825 0.534107 0.540201 0.547071 0.574235 0.577256 0.585972 0.597967 0.601622 0.609837 0.611658 0.621337 0.631676 0.645652 0.651214 0.668975 0.690991 0.701171 0.705698 0.711755 0.720100 0.733804 0.745160 0.762019 0.778005 0.798959 0.806405 0.821801 0.824038 0.840036 0.857424 0.870669 0.890679 0.894826 0.899491 0.902378 0.911761 0.920040 0.939568 0.948821 0.955945 0.975090 0.992360 0.997091 1.009691 1.018536 1.023007 1.035155 1.058535 1.085898 1.101529 1.114548 1.123419 1.150402 1.158880 1.185087 1.190413 1.247606 1.266619 1.275503 1.341205 1.349729 1.406383 1.423267 1.458351 1.482769 1.495764 1.643915 1.657072 1.694977 1.760862 22.252827 22.281102 22.355195 22.400882 22.452552 22.486106 22.527577 22.541103 22.544748 22.551965 22.569027 22.615315 22.628529 22.657675 22.677499 22.739642 22.753645 22.766729 31.466879 31.473706 41.481289 41.501381 41.511906 41.547310 29.114894 29.116440 29.117268 29.116867 22.044081 22.044608 15.955483 15.955843 15.957619 15.956175 15.956154 15.957220 15.953353 15.955225 15.954858 15.956132 15.955785 15.956149 15.954624 15.955620 15.954576 15.956168 15.955619 15.954395 2.340523 2.612261 2.593591 2.556869 2.357819 2.110537 1.510052 1.546912 1.668634 1.675351 1.678959 1.653504 1.716303 1.628863 1.832998 1.729276 1.734930 1.517096 1.631751 1.545881 1.579423 1.625403 1.387342 1.311641 1.410457 1.249357 1.332847 1.343992 1.548179 1.459165 1.375953 1.478881 2.241209 1.569813 2.020300 1.473305 1.426929 1.472868 1.777909 1.494228 1.602577 1.638465 2.032188 1.826235 1.288525 1.192742 1.431901 1.373067 1.474017 1.421622 1.614958 2.163595 2.427891 1.391188 1.138051 2.476954 2.331397 1.143203 1.515549 1.592475 2.097413 1.864723 1.757988 1.377795 1.373729 1.816370 2.331162 1.569128 1.717943 2.481887 1.623835 1.524374 1.616394 1.634106 1.761792 1.580027 1.466451 1.968757 1.556288 1.303402 1.293392 1.633581 1.409104 1.650509 1.690462 1.506769 1.639528 1.533209 1.390157 1.882251 1.788011 1.496111 1.791491 1.058296 1.447757 1.142302 1.441722 1.455157 1.707200 1.728454 1.471159 1.263550 1.341226 1.332206 1.685452 1.397634 1.347446 1.581849 1.371925 1.484589 2.264775 2.015492 1.500057 1.548690 1.877928 1.675198 1.889519 1.892809 1.728181 1.927396 1.510514 1.541739 1.790679 1.522930 1.537521 1.569453 1.548844 1.723458 2.088234 1.546747 2.041367 1.954593 1.847141 2.095582 1.726151 1.827593 1.975696 2.507050 2.092998 2.571797 1.583604 2.503816 2.054382 1.832370 1.894843 1.906971 1.961844 2.453290 1.870350 2.430076 3.123537 2.136592 2.488329 2.188548 2.083578 2.145266 2.338467 2.514423 2.687228 2.808295 2.525152 2.327090 2.140611 1.951374 2.237864 2.898563 2.456605 2.544599 2.553447 2.799824 2.473496 2.563696 2.536421 2.582817 2.591290 2.928144 2.562457 2.432088 2.765026 2.731185 2.624722 2.623497 2.886948 2.873348 2.862746 2.895306 2.905151 2.851904 2.889172 2.956664 2.906770 2.840310 2.925775 2.942539 2.971509 2.878883 2.944918 3.067039 2.724598 2.841986 2.635151 2.700699 2.945691 2.985931 2.601569 2.649164 3.020002 2.767464 2.748926 2.900742 2.869704 3.665200 3.141593 3.374176 3.281983 3.115518 5.067926 5.106593 5.292545 5.284969 57.408351 57.408727 57.414851 57.404630 57.402130 57.382602 57.408180 57.405974 57.405090 57.392887 57.402328 57.392008 57.398789 57.395966 57.397849 57.398656 57.381411 57.378988 80.074332 80.071414 105.845749 105.842615 105.845140 105.842468 1.098106133513D+03 PT7214.800S 2018-03-14T03:39:40.000+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 32 33 34 35 36 37 38 O O O O N N 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 -0.265413 -0.136993 -0.194550 -0.085919 -0.240825 -0.477749 -0.597166 0.494338 0.084868 0.256713 -0.433249 0.467461 0.068317 0.479531 -0.411418 -0.365144 -0.454984 -0.332832 -0.244499 -0.241983 -0.242749 -0.196556 -0.226655 -0.252528 0.256066 0.290814 0.230622 0.309466 0.228416 0.295204 0.228214 0.308612 0.230685 0.234220 0.234901 0.232051 0.235010 0.235701 0.00000 -14.07380 -10.05875 -10.04149 -10.03888 -10.03143 -9.98912 -9.97514 -9.93946 -9.93635 -9.92910 -9.92541 -9.92087 -9.91888 -9.91876 -9.91679 -9.91668 -9.91649 -9.91446 -9.91168 -1.06165 -0.99350 -0.98798 -0.98269 -0.90719 -0.89367 -0.79274 -0.79026 -0.75014 -0.73701 -0.69638 -0.69330 -0.68989 -0.68382 -0.63079 -0.60954 -0.58847 -0.58290 -0.56761 -0.55419 -0.54224 -0.53693 -0.51223 -0.49101 -0.48243 -0.47948 -0.45555 -0.45044 -0.44787 -0.43646 -0.42679 -0.41334 -0.40703 -0.40383 -0.39979 -0.39521 -0.39347 -0.38538 -0.38266 -0.37954 -0.37913 -0.36824 -0.36381 -0.36107 -0.34038 -0.33731 -0.33547 -0.32081 -0.31890 -0.30715 -0.29265 -0.28455 -0.27945 -0.26741 -0.24315 -0.23904 -0.23669 -0.23609 -0.21830 -0.20229 -0.12950 -0.07525 -0.06186 -0.05445 -0.04630 -0.02544 0.00092 0.00695 0.01735 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0.51547 0.25361 0.51496 0.25254 0.51510 0.25116 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N 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 -0.261464 -0.186508 -0.221393 -0.117789 -0.214863 -0.454385 -0.584812 0.456354 0.102961 0.228443 -0.404165 0.469265 0.099756 0.484497 -0.397061 -0.372552 -0.442674 -0.340065 -0.240807 -0.223355 -0.239664 -0.195841 -0.212628 -0.249145 0.253934 0.300094 0.228486 0.311017 0.222253 0.285071 0.219713 0.307341 0.229135 0.231145 0.232548 0.230920 0.232502 0.233737 0.00000 -1.53900011e+00 2.78622003e+00 -1.44249661e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9117 7.0819 -3.6665 8.8824 -124.9619 -161.4038 -129.1760 7.0514 7.5293 0.7020 13.5520 -22.8899 9.3379 7.0514 7.5293 0.7020 -60.1035 183.3882 39.2622 -26.2670 110.6732 33.6901 -46.6206 -0.6345 30.7672 7.5461 -8829.4478 -4583.8796 -729.1642 102.6968 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-0.000001497 0.000003130 -0.000002434 -0.000003194 0.000000053 -0.000000052 0.000002951 -0.000000099 0.000001565 -0.000003283 -0.000000982 -0.000004511 0.000003230 -0.000002359 0.000001471 0.000006022 -0.000000046 0.000004176 -0.000000979 0.000000676 0.000002448 -0.000001300 -0.000001532 0.000000304 -0.000001542 0.000000377 -0.000002012 -0.000000382 0.000001459 0.000001863 -0.000001138 -0.000003135 -0.000001914 0.000000575 0.000000713 -0.000000362 -0.000001671 0.000001935 -0.000003811 -0.000000005 0.000003368 -0.000000394 -0.000000785 0.000003496 -0.000002836 -0.000000745 -0.000002779 -0.000002505 -0.000001370 0.000002036 -0.000000704 -0.000000716 0.000000184 -0.000001220 308.20359999999977 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,11,7,12,14,10,8,9,13,6,5,3,2,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:38OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s5;s3s6s7;s8;s11;s1s4s9;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s7;s7;s11;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000272836 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,11,7,12,14,10,8,9,13,6,5,3,2,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:38OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s5;s3s6s7;s8;s11;s1s4s9;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s7;s7;s11;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31358.inp" -scrdir="/scratch/" chk=000272836-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 000272836 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000085 0.000027 0.076963 0.028058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.723919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1843.1528827390 268 632 268 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,11,7,12,14,10,8,9,13,6,5,3,2,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:38OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s5;s3s6s7;s8;s11;s1s4s9;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s7;s7;s11;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.598846 0.000000 4.226078 4.036941 0.000000 2.354785 3.121745 5.447527 0.000000 2.278852 2.378334 2.802833 3.532380 0.000000 5.678916 4.989669 2.356187 7.068889 3.701598 0.000000 3.689009 2.926193 2.466750 4.900002 1.453307 2.449363 0.000000 1.413832 3.550272 3.292035 3.507066 1.412836 4.401993 2.552471 0.000000 2.374414 1.254374 3.561715 2.514850 1.405306 4.736531 2.495023 2.342593 0.000000 4.406167 3.878576 1.260089 5.726761 2.493941 1.388858 1.555673 3.233754 3.484629 0.000000 2.461314 4.821712 3.593576 4.761640 2.496769 4.358536 3.106324 1.365803 3.663992 3.464875 0.000000 3.091565 6.104903 4.771130 5.424026 3.877018 5.610878 4.568732 2.554999 4.885673 4.803902 1.463750 0.000000 1.453056 2.504111 4.401832 1.229798 2.321740 5.905900 3.725280 2.340624 1.523382 4.579332 3.656301 4.507729 0.000000 6.836042 6.209614 3.014265 8.239706 5.005830 1.430270 3.845936 5.586689 5.995618 2.539693 5.398601 6.489795 7.107859 0.000000 4.501575 7.294481 5.424660 6.844649 4.962918 5.882061 5.343177 3.785152 6.121334 5.370837 2.473735 1.427919 5.893657 6.562024 0.000000 2.995213 6.480750 5.668514 5.069468 4.540966 6.835007 5.533099 3.128538 5.226529 5.870510 2.555512 1.428866 4.428838 7.737180 2.452087 0.000000 8.046506 7.286740 4.409020 9.485783 6.128111 2.431966 4.833956 6.733618 7.149118 3.766329 6.444186 7.490456 8.331082 1.420467 7.387568 8.816089 0.000000 7.043983 6.629457 2.937848 8.382870 5.489619 2.503251 4.592262 5.933090 6.371639 3.068603 5.757578 6.713530 7.329045 1.419562 6.800107 7.848125 2.459577 0.000000 5.492350 8.558438 6.705647 7.760795 6.275255 7.234388 6.739499 5.010995 7.350157 6.741882 3.781265 2.470365 6.935324 7.817142 1.408265 2.833495 8.599136 7.958388 0.000000 4.342629 7.875601 6.900697 6.252580 5.944264 8.023489 6.887323 4.531740 6.622265 7.142110 3.828921 2.461096 5.742417 8.821590 2.815991 1.408653 9.848003 8.865759 2.445057 0.000000 5.433679 8.819397 7.360663 7.511744 6.695633 8.207620 7.415172 5.318787 7.571161 7.527315 4.316477 2.854505 6.877411 8.867724 2.444939 2.455861 9.762792 8.925206 1.414808 1.415885 0.000000 9.246903 8.537165 5.410605 10.690457 7.416166 3.733306 6.174682 7.958285 8.413302 4.980773 7.602399 8.539947 9.556998 2.452702 8.316614 9.857958 1.409143 2.838675 9.428840 10.807132 10.624963 0.000000 8.394519 7.986085 4.301471 9.731926 6.899756 3.773144 5.985696 7.296712 7.766844 4.475570 7.032094 7.870789 8.702937 2.440401 7.801355 9.008187 2.815532 1.411989 8.851138 9.926224 9.865586 2.440644 0.000000 9.408316 8.852889 5.374624 10.808412 7.756355 4.263422 6.669256 8.211000 8.691278 5.274658 7.866607 8.716567 9.729411 2.834624 8.510124 9.951442 2.447759 2.462032 9.550683 10.849304 10.678278 1.414488 1.413369 0.000000 4.107180 3.758085 3.290285 5.551162 2.111285 2.623059 1.107007 2.850040 3.272756 2.214073 3.049228 4.436387 4.359813 4.029381 5.026098 5.528403 4.779748 4.992748 6.418997 6.814952 7.204976 6.166327 6.328737 6.837781 0.000000 4.303588 2.426929 3.042660 5.019525 2.054555 2.865979 1.108009 3.397127 2.507233 2.180255 4.146343 5.608075 3.970294 4.207011 6.432780 6.482941 5.088814 5.002824 7.824650 7.862973 8.460872 6.426674 6.356427 6.977370 1.795883 0.000000 3.405425 5.072839 3.310215 5.590936 2.704115 3.534637 2.752828 2.084313 4.063269 2.920948 1.097209 2.177509 4.411528 4.538835 2.616950 3.497382 5.473990 5.047951 4.024316 4.638512 4.858507 6.640861 6.294120 7.002956 2.483712 3.850173 0.000000 5.987836 5.137558 3.228687 7.372391 3.899111 1.024049 2.497184 4.669569 4.950925 2.062086 4.607605 5.883462 6.193604 2.079287 6.108288 7.149278 2.529347 3.379707 7.473356 8.340736 8.492620 3.935654 4.519678 4.753308 2.308319 2.777022 3.714497 0.000000 5.012919 7.355808 5.160801 7.362022 4.978027 5.224859 5.050845 4.027741 6.269814 4.951246 2.664386 2.185125 6.304442 5.814385 1.097508 3.447382 6.507284 6.157166 2.171321 3.913490 3.437234 7.408693 7.102846 7.684068 4.618709 6.143413 2.332303 5.390211 0.000000 2.261793 5.857836 5.614913 4.086966 4.211454 6.994687 5.410468 2.865302 4.622391 5.880951 2.803797 2.186859 3.599764 7.984942 3.445586 1.092379 9.141800 8.079580 3.925853 2.171551 3.443200 10.235419 9.305308 10.316095 5.552823 6.245487 3.878292 7.326165 4.355216 0.000000 8.177227 7.297909 4.911967 9.617030 6.161832 2.642147 4.778312 6.826799 7.200846 4.028079 6.540982 7.627921 8.442973 2.187996 7.515434 8.986352 1.098267 3.455029 8.751921 10.037711 9.944887 2.174365 3.913794 3.441013 4.523457 4.955556 5.526349 2.288395 6.597944 9.314658 0.000000 6.326291 6.084088 2.224321 7.585434 4.977986 2.749285 4.329741 5.347274 5.760896 2.781305 5.281083 6.211336 6.591274 2.177713 6.454212 7.219907 3.446269 1.091193 7.598673 8.254583 8.432814 3.929838 2.186626 3.454524 4.908229 4.792876 4.748015 3.753009 5.967909 7.369408 4.353819 0.000000 6.530666 9.465366 7.360751 8.824322 7.134698 7.665201 7.443654 5.942750 8.283943 7.345459 4.646033 3.459392 7.962122 8.113281 2.172595 3.928969 8.758705 8.260930 1.095481 3.440316 2.181102 9.482829 9.026722 9.613068 7.041602 8.538441 4.691004 7.869641 2.496055 5.021328 8.900654 8.009234 0.000000 4.752752 8.350212 7.678975 6.352195 6.616250 8.957417 7.684990 5.218308 7.114173 7.994082 4.718553 3.450169 6.046880 9.778305 3.911654 2.168005 10.851490 9.770281 3.438181 1.095664 2.178820 11.815017 10.837415 11.814910 7.678860 8.605558 5.612821 9.294854 5.009151 2.492507 11.056987 9.094294 4.346794 0.000000 6.441905 9.881277 8.400165 8.431289 7.783896 9.245443 8.509147 6.400095 8.629759 8.595433 5.411805 3.949959 7.871308 9.848804 3.438744 3.446824 10.710512 9.862877 2.182557 2.183567 1.095459 11.514670 10.735764 11.531934 8.283507 9.556012 5.931193 9.532358 4.342653 4.345300 10.903515 9.377252 2.516472 2.512466 0.000000 10.177981 9.395329 6.443554 11.640142 8.296536 4.600914 6.995990 8.856287 9.309236 5.917219 8.459286 9.377548 10.492038 3.442323 9.070776 10.731491 2.169798 3.933958 10.150907 11.652925 11.400920 1.095303 3.437011 2.182050 6.878445 7.198369 7.452658 4.617068 8.106179 11.146587 2.494426 5.025103 10.127666 12.683916 12.267265 0.000000 8.769264 8.493630 4.730767 10.036790 7.465928 4.661982 6.701664 7.780485 8.253403 5.152759 7.534100 8.273472 9.077687 3.429212 8.218660 9.310989 3.911018 2.165046 9.181100 10.165911 10.116366 3.434951 1.095495 2.177332 7.140559 7.090950 6.900105 5.490649 7.606191 9.589987 5.009281 2.506510 9.358670 11.024281 10.940413 4.345604 0.000000 10.437438 9.901458 6.389224 11.831974 8.832466 5.358223 7.761790 9.257309 9.752813 6.353972 8.878318 9.661868 10.769941 3.929525 9.384194 10.883353 3.440542 3.452323 10.351017 11.721801 11.488562 2.181932 2.182405 1.094905 7.927803 8.059237 8.020440 5.827575 8.549726 11.277576 4.345389 4.358776 10.343256 12.683061 12.295403 2.518107 2.513411 0.000000 C18H14N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:21,24,19,20,22,23,15,16,17,18,11,7,12,14,10,8,9,13,6,5,3,2,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:38OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s5;s3s6s7;s8;s11;s1s4s9;s6;s12;s12;s14;s14;s15;s16;s19s20;s17;s18;s22s23;s7;s7;s11;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2825224 0.1323665 0.0968207 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= 14878 NPrTT= 77574 LenC2= 12152 LenP2D= 37894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.88D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 254 255 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1102.77525656339 -1102.85588856846 -0.080632005072 -1102.84428360305 0.011604965411 -1102.16894130514 0.675342297910 -1102.16894808485 -0.000006779707 -1101.70708389181 0.461864193041 -1102.43284801558 -0.725764123775 -1102.22735301602 0.205494999564 -1103.30981246118 -1.082459445164 -1103.28575731208 0.024055149104 -1103.32139465309 -0.035637341008 -1103.33118408045 -0.009789427368 -1103.33144996723 -0.000265886775 -1103.33148341236 -0.000033445133 -1103.33149350372 -0.000010091358 -1103.33149477305 -0.000001269330 -1103.33149493092 -0.000000157866 -1103.33149495438 -0.000000023462 -1103.33149495684 -0.000000002458 -1103.33149495703 -0.000000000191 -1103.33149495706 -0.000000000035 -1103.33149496 21 1.098106237539e+03 -6.259203867266e+03 2.214613252031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.99D+03 3.95D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 6.86D+02 5.96D+00. 114 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.76D+00 1.66D-01. 114 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.60D-03 3.35D-03. 98 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 5.89D-07 6.55D-05. 23 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 5.43D-11 6.40D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 6.28D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.909 1.356 327.661 -26.225 7.611 153.991 466.870 -7.110 854.365 -83.626 57.429 323.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4910.700S 2018-03-14T04:00:35.000+01:00 -18.85062 -18.79864 -18.77997 -18.76955 -14.09480 -14.07380 -10.05876 -10.04149 -10.03886 -10.03143 -9.98912 -9.97513 -9.93947 -9.93635 -9.92909 -9.92541 -9.92087 -9.91889 -9.91876 -9.91679 -9.91668 -9.91648 -9.91446 -9.91168 -1.06165 -0.99349 -0.98798 -0.98269 -0.90719 -0.89367 -0.79274 -0.79026 -0.75014 -0.73701 -0.69638 -0.69330 -0.68989 -0.68382 -0.63079 -0.60953 -0.58847 -0.58290 -0.56760 -0.55419 -0.54224 -0.53693 -0.51223 -0.49101 -0.48243 -0.47948 -0.45555 -0.45044 -0.44787 -0.43646 -0.42679 -0.41334 -0.40702 -0.40383 -0.39979 -0.39521 -0.39347 -0.38538 -0.38266 -0.37954 -0.37913 -0.36824 -0.36381 -0.36107 -0.34037 -0.33730 -0.33547 -0.32081 -0.31890 -0.30715 -0.29265 -0.28454 -0.27946 -0.26741 -0.24315 -0.23904 -0.23668 -0.23609 -0.21831 -0.20230 -0.12950 -0.07524 -0.06186 -0.05445 -0.04630 -0.02543 0.00092 0.00695 0.01735 0.03167 0.05537 0.06564 0.08580 0.08803 0.09220 0.09620 0.10030 0.10788 0.11720 0.12011 0.12385 0.12831 0.13035 0.13323 0.13907 0.14491 0.14795 0.15770 0.16395 0.16990 0.17809 0.18873 0.20480 0.20946 0.21307 0.21692 0.21828 0.22505 0.23486 0.23612 0.23941 0.25467 0.25509 0.26497 0.26956 0.27155 0.27591 0.28737 0.28954 0.30267 0.30448 0.30882 0.31260 0.31522 0.31915 0.32079 0.32615 0.33745 0.34172 0.34585 0.34882 0.35421 0.35588 0.36464 0.36838 0.37137 0.37595 0.37783 0.38226 0.38617 0.38682 0.39572 0.39934 0.40607 0.40755 0.41315 0.41993 0.42341 0.42861 0.43136 0.43388 0.44604 0.45542 0.45770 0.47019 0.47317 0.48194 0.50008 0.50265 0.50682 0.53410 0.54019 0.54707 0.57423 0.57726 0.58596 0.59796 0.60163 0.60982 0.61166 0.62131 0.63166 0.64564 0.65116 0.66895 0.69100 0.70113 0.70569 0.71176 0.72009 0.73381 0.74515 0.76203 0.77802 0.79894 0.80642 0.82182 0.82402 0.84005 0.85744 0.87070 0.89069 0.89484 0.89950 0.90239 0.91178 0.92004 0.93960 0.94883 0.95596 0.97509 0.99235 0.99712 1.00970 1.01854 1.02302 1.03517 1.05852 1.08592 1.10159 1.11455 1.12344 1.15042 1.15889 1.18512 1.19044 1.24762 1.26663 1.27554 1.34122 1.34976 1.40641 1.42328 1.45837 1.48277 1.49577 1.64394 1.65702 1.69497 1.76085 22.25283 22.28111 22.35519 22.40089 22.45255 22.48611 22.52758 22.54111 22.54475 22.55197 22.56903 22.61532 22.62853 22.65768 22.67750 22.73964 22.75365 22.76673 31.46689 31.47371 41.48128 41.50138 41.51191 41.54731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N 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 -0.261453 -0.186518 -0.221431 -0.117806 -0.214804 -0.454563 -0.584748 0.456243 0.102927 0.228571 -0.404048 0.469220 0.099797 0.484724 -0.397017 -0.372593 -0.442837 -0.340138 -0.240796 -0.223367 -0.239653 -0.195855 -0.212636 -0.249126 0.253905 0.300066 0.228462 0.311020 0.222238 0.285107 0.219764 0.307413 0.229121 0.231156 0.232538 0.230904 0.232499 0.233716 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.261453 -0.186518 -0.221431 -0.117806 -0.214804 -0.143544 -0.030777 0.456243 0.102927 0.228571 -0.175586 0.469220 0.099797 0.484724 -0.174779 -0.087487 -0.223073 -0.032725 -0.011675 0.007789 -0.007115 0.035049 0.019863 -0.015410 0.00000 1.73258454e+00 -2.32448713e+00 -1.95163688e+00 2.77908530e+02 1.35643290e+00 3.27660534e+02 -2.62250535e+01 7.61057054e+00 1.53991176e+02 -7.2496 -2.8439 -0.2108 0.0004 0.0007 0.0008 5.2588 22.2919 28.8122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.5098 22.1980 28.8025 47.4903 61.3269 70.0903 77.7236 97.1772 105.8010 144.8965 163.9974 214.8315 219.0935 248.9238 271.0614 276.6929 317.1858 333.7750 340.3864 354.0633 404.2381 406.0578 460.2193 496.5101 513.6314 519.8437 559.8195 569.4558 601.9476 605.3727 613.2957 619.9956 628.8756 633.5624 678.2640 696.1823 696.5066 715.0725 729.6293 757.7376 767.4752 770.3057 824.6206 831.6691 841.7042 843.0784 862.5282 885.5778 913.9174 920.8749 928.5597 933.1515 975.6776 982.2266 985.3978 987.3912 1002.7638 1002.8715 1024.9812 1027.7433 1036.3535 1050.6778 1090.3723 1091.0997 1153.7861 1165.4513 1174.6643 1175.3697 1190.6388 1199.9012 1237.8625 1254.2061 1302.3716 1315.6449 1327.8239 1339.3933 1355.7263 1378.4592 1385.4375 1391.1775 1429.9778 1439.8343 1448.4435 1484.2872 1486.5698 1516.3845 1577.3717 1604.0206 1608.9424 1614.1230 1641.1775 1652.2255 1673.0192 1739.1264 2981.3427 3041.8088 3108.7127 3117.2715 3124.8057 3132.8522 3136.4765 3146.3325 3148.6597 3163.9444 3168.3547 3186.9858 3197.9047 3508.5933 6.0028 4.4043 4.7852 5.2638 7.6858 5.4769 8.2058 6.6467 6.7264 6.5861 9.0888 5.0624 4.3478 3.5330 5.1747 5.0903 5.1010 6.0495 7.5145 8.9947 2.8260 2.8968 9.4481 2.8698 3.4759 5.5353 4.0768 5.9210 6.8994 6.2852 6.4212 8.1366 7.1121 1.2072 7.2761 1.9713 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