Gaussian 09 GINC-KIMIK2071 CBGUSER 000297236 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:14,10,15,16,11,6,12,13,7,8,9,5,3,4,1,2/E:(3,4)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,5.3,10.3,11.3,13.1,14.1/rA:36OOO1O1CCCC3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s11;s12;s13;s6;s6;s7;s7;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32128.inp" -scrdir="/scratch/" chk=000297236.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 000297236 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 8 12 9 13 8 9 6 7 8 9 10 17 18 11 19 20 21 22 23 14 24 15 25 26 16 27 28 29 30 31 32 33 34 35 36 1.3731 1.4658 1.3728 1.4667 1.2062 1.2071 1.5507 1.5478 1.5344 1.5365 1.5231 1.1081 1.112 1.5018 1.1144 1.1111 1.1017 1.0982 1.0955 1.3307 1.0947 1.5137 1.1048 1.1051 1.5132 1.1044 1.1051 1.0809 1.0797 1.1016 1.0971 1.0964 1.102 1.0976 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 6 7 7 8 5 5 5 10 10 17 5 5 5 11 11 19 1 1 3 2 2 4 6 6 6 21 21 22 7 7 14 1 1 1 15 15 25 2 2 2 16 16 27 11 11 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 7 8 9 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 3 5 5 4 5 5 21 22 23 22 23 23 14 24 24 15 25 26 25 26 26 16 27 28 27 28 28 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.5631 117.6739 109.3838 111.3963 107.515 107.1737 112.7574 108.6613 113.625 109.0287 108.3014 110.2137 109.0134 106.389 113.578 108.9996 108.7607 108.2221 110.8902 106.1067 122.4117 109.3091 128.2118 121.7606 110.2502 127.9041 112.2658 111.4518 111.1328 106.9702 107.3009 107.4586 123.2926 114.5741 122.1156 109.8454 108.5107 100.5965 112.6936 113.4242 111.0077 109.6428 108.5473 100.5836 112.7477 113.4591 111.0819 122.9003 124.2415 112.8581 111.0838 111.7734 111.4767 107.1625 107.3114 107.8051 111.1491 111.7585 111.587 106.8411 107.4001 107.8643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 13 13 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 17 17 17 18 18 18 5 5 19 19 20 20 7 7 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 12 12 12 9 9 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 5 15 25 26 4 5 16 27 28 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 1 3 1 3 1 3 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 14 24 14 24 14 24 29 30 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -1.4689 -178.7084 -77.7108 45.8881 162.4552 -4.4959 178.6094 -77.1975 46.3626 163.0207 -172.5335 64.1141 -51.2544 -54.2366 -177.589 67.0425 64.7117 -58.6407 -174.0092 172.9745 -66.2873 48.979 52.0758 172.814 -71.9196 -67.4503 53.2879 168.5542 -40.7957 142.1705 78.8206 -98.2133 -159.0574 23.9088 114.658 -61.9955 -5.9922 177.3543 -124.654 58.6925 -53.4621 66.5213 -173.6459 69.2405 -170.7762 -50.9434 -174.3423 -54.359 65.4738 -138.2792 43.2229 100.5462 -77.9517 -15.4475 166.0546 -178.5986 1.5183 -0.2115 179.9055 66.7887 -52.8513 -173.5813 -54.3277 -173.9677 65.3024 178.4688 58.8288 -61.9011 66.9886 -52.2782 -173.1509 -54.0679 -173.3347 65.7926 178.549 59.2822 -61.5905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8683 LenP2D= 28340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.89D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00225 0.00264 0.00390 0.00437 0.00580 0.00590 0.00731 0.00787 0.00814 0.01683 0.02036 0.02059 0.02998 0.03006 0.03182 0.03978 0.04279 0.04521 0.04799 0.05032 0.05116 0.05269 0.05464 0.05479 0.05557 0.05567 0.05628 0.05684 0.05717 0.05789 0.05840 0.05859 0.07097 0.08971 0.09641 0.11590 0.11634 0.12645 0.13051 0.13752 0.13787 0.14215 0.15568 0.15796 0.15983 0.16000 0.16000 0.16001 0.16004 0.16006 0.16011 0.16034 0.16072 0.16091 0.16876 0.21213 0.21999 0.22128 0.22535 0.23020 0.24208 0.24987 0.25063 0.25983 0.26578 0.27364 0.28435 0.28956 0.29983 0.30880 0.31004 0.31342 0.32100 0.32369 0.32474 0.32795 0.32812 0.33107 0.33126 0.33177 0.33216 0.33469 0.33487 0.33625 0.33926 0.33968 0.34079 0.34095 0.34172 0.34302 0.34531 0.35390 0.35961 0.36217 0.36815 0.37184 0.47309 0.50520 0.59942 0.87969 1.01649 RFO step: Lambda=-1.64185192D-07. 1 2 3 0.00207117 0.00000259 0.00000000 0.00000184 0.00000032 0.00000032 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 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 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 2.64119 2.82916 2.64363 2.83103 2.35896 2.36189 2.97371 2.97621 2.91228 2.91230 2.91299 2.09475 2.08817 2.86085 2.09108 2.08921 2.08388 2.08689 2.08928 2.56282 2.07623 2.89341 2.08648 2.08220 2.89289 2.08672 2.08214 2.07087 2.07463 2.08382 2.08627 2.09004 2.08377 2.08612 2.08995 2.02699 2.02677 1.88238 1.96486 1.87540 1.86851 1.98051 1.89415 2.02893 1.86832 1.86163 1.92161 1.90616 1.87026 2.01261 1.86193 1.87267 1.91055 1.91637 1.88520 2.15161 1.92534 2.20271 2.14308 1.95081 2.18587 1.95769 1.93620 1.91466 1.88168 1.89041 1.88092 2.16937 2.02534 2.08831 1.93283 1.89131 1.80665 1.94297 1.95878 1.92578 1.93057 1.89200 1.80687 1.94186 1.96018 1.92690 2.12206 2.12329 2.03784 1.93186 1.93728 1.91423 1.90284 1.88819 1.88823 1.93259 1.93789 1.91351 1.90207 1.88886 1.88771 -0.00697 -3.06344 -1.48616 0.64966 2.69443 -0.02448 -3.08138 -1.49886 0.63461 2.68108 -3.04236 1.08528 -0.91221 -0.98490 -3.14045 1.14525 1.09966 -1.05589 -3.05338 3.07643 -1.08138 0.93549 0.95791 3.08328 -1.18303 -1.13144 0.99393 3.01081 -0.71356 2.51624 1.35206 -1.70133 -2.78719 0.44261 1.74817 -1.30625 -0.33115 2.89761 -2.40583 0.82294 -1.02469 1.08076 -3.12634 1.10296 -3.07477 -0.99869 -3.13119 -1.02574 1.05034 -2.17320 0.98759 2.01101 -1.11139 -0.05573 3.10506 -3.12126 0.02117 0.00049 -3.14027 1.13263 -0.98287 -3.06844 -0.97275 -3.08826 1.10936 -3.14111 1.02657 -1.05899 1.11908 -0.99635 -3.08117 -0.98492 -3.10035 1.09801 3.12823 1.01281 -1.07202 0.00001 -0.00002 0.00000 -0.00002 -0.00011 -0.00012 0.00006 -0.00003 -0.00001 -0.00006 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00006 -0.00006 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00008 0.00007 0.00002 -0.00007 0.00007 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00017 -0.00010 0.00019 -0.00008 -0.00009 -0.00008 0.00003 -0.00008 -0.00002 -0.00007 -0.00004 -0.00002 0.00001 -0.00012 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00008 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 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0.00023 0.00023 0.00184 0.00172 0.00191 0.00179 0.00175 0.00162 -0.00019 -0.00014 -0.00006 -0.00001 0.00017 0.00015 0.00019 0.00006 0.00005 0.00008 0.00020 0.00018 0.00022 0.00001 -0.00002 0.00000 -0.00009 -0.00013 -0.00010 0.00004 0.00000 0.00003 0.00016 -0.00018 0.00014 -0.00022 -0.00009 -0.00012 0.00007 0.00001 -0.00011 -0.00006 0.00002 0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00004 -0.00006 -0.00006 -0.00001 -0.00006 0.00004 0.00001 0.00003 0.00002 0.00000 0.00003 -0.00008 -0.00010 -0.00009 -0.00004 -0.00001 -0.00006 -0.00005 -0.00001 -0.00002 -0.00014 0.00011 -0.00019 0.00003 0.00008 0.00019 -0.00021 0.00001 0.00005 0.00001 -0.00007 0.00010 -0.00012 0.00004 0.00003 0.00004 0.00003 -0.00012 -0.00003 -0.00015 0.00004 0.00018 -0.00038 0.00034 0.00003 -0.00015 -0.00015 0.00003 0.00018 0.00009 0.00001 -0.00006 0.00004 0.00003 0.00032 -0.00002 -0.00018 -0.00003 -0.00006 -0.00003 0.00006 0.00001 -0.00008 -0.00003 0.00004 0.00001 -0.00010 0.00000 0.00010 0.00006 0.00000 -0.00023 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0.00226 0.00208 -0.00033 -0.00035 -0.00014 -0.00016 0.00054 0.00034 0.00065 0.00027 0.00007 0.00038 0.00051 0.00031 0.00062 0.00021 0.00020 0.00032 0.00008 0.00007 0.00018 0.00020 0.00019 0.00030 2.64152 2.82888 2.64396 2.83074 2.35878 2.36168 2.97381 2.97615 2.91216 2.91217 2.91297 2.09474 2.08820 2.86077 2.09106 2.08921 2.08383 2.08680 2.08919 2.56273 2.07618 2.89344 2.08650 2.08225 2.89288 2.08672 2.08220 2.07074 2.07450 2.08371 2.08622 2.09000 2.08370 2.08606 2.08992 2.02693 2.02671 1.88249 1.96471 1.87535 1.86865 1.98051 1.89409 2.02889 1.86834 1.86169 1.92156 1.90626 1.87016 2.01258 1.86195 1.87265 1.91058 1.91630 1.88528 2.15132 1.92533 2.20307 2.14273 1.95095 2.18607 1.95755 1.93603 1.91473 1.88187 1.89046 1.88092 2.16932 2.02534 2.08837 1.93321 1.89134 1.80649 1.94293 1.95866 1.92569 1.93062 1.89209 1.80684 1.94184 1.96018 1.92683 2.12199 2.12329 2.03790 1.93193 1.93728 1.91397 1.90297 1.88838 1.88812 1.93256 1.93789 1.91341 1.90209 1.88901 1.88767 -0.00668 -3.06390 -1.48414 0.65189 2.69649 -0.02444 -3.08135 -1.49859 0.63494 2.68136 -3.04329 1.08443 -0.91299 -0.98568 -3.14115 1.14462 1.09868 -1.05679 -3.05421 3.07666 -1.08112 0.93584 0.95817 3.08357 -1.18265 -1.13119 0.99422 3.01118 -0.71715 2.51190 1.34861 -1.70552 -2.79059 0.43847 1.74837 -1.30602 -0.33106 2.89773 -2.40586 0.82293 -1.02236 1.08312 -3.12403 1.10525 -3.07245 -0.99642 -3.12899 -1.02351 1.05252 -2.17084 0.98977 2.01334 -1.10924 -0.05348 3.10713 -3.12158 0.02083 0.00035 -3.14043 1.13317 -0.98254 -3.06779 -0.97249 -3.08820 1.10974 -3.14059 1.02688 -1.05837 1.11929 -0.99615 -3.08086 -0.98484 -3.10028 1.09820 3.12843 1.01299 -1.07172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000023 0.009380 0.002071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.017449e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 8 12 9 13 8 9 6 7 8 9 10 17 18 11 19 20 21 22 23 14 24 15 25 26 16 27 28 29 30 31 32 33 34 35 36 1.3977 1.4971 1.3989 1.4981 1.2483 1.2499 1.5736 1.5749 1.5411 1.5411 1.5415 1.1085 1.105 1.5139 1.1066 1.1056 1.1027 1.1043 1.1056 1.3562 1.0987 1.5311 1.1041 1.1019 1.5308 1.1042 1.1018 1.0959 1.0978 1.1027 1.104 1.106 1.1027 1.1039 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 6 6 6 7 7 8 5 5 5 10 10 17 5 5 5 11 11 19 1 1 3 2 2 4 6 6 6 21 21 22 7 7 14 1 1 1 15 15 25 2 2 2 16 16 27 11 11 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 7 8 9 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 3 5 5 4 5 5 21 22 23 22 23 23 14 24 24 15 25 26 25 26 26 16 27 28 27 28 28 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.1377 116.1255 107.8524 112.578 107.4524 107.0579 113.4746 108.5271 116.2491 107.0466 106.6635 110.1002 109.2149 107.1577 115.3143 106.6809 107.2958 109.4662 109.8 108.0141 123.278 110.3141 126.2061 122.7892 111.7734 125.2409 112.1672 110.9361 109.702 107.8126 108.3125 107.7685 124.2958 116.0437 119.6515 110.7429 108.3638 103.5132 111.3243 112.23 110.339 110.6134 108.4038 103.5263 111.2605 112.3102 110.4031 121.5852 121.6554 116.7594 110.6876 110.9982 109.6775 109.0248 108.1851 108.1878 110.729 111.0327 109.6362 108.9805 108.2235 108.1576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 8 8 8 13 13 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 17 17 17 18 18 18 5 5 19 19 20 20 7 7 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 12 12 12 9 9 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 5 15 25 26 4 5 16 27 28 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 1 3 1 3 1 3 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 14 24 14 24 14 24 29 30 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -0.3996 -175.522 -85.1506 37.2228 154.3796 -1.4025 -176.5503 -85.8781 36.3606 153.6149 -174.3146 62.182 -52.2658 -56.4308 -179.9342 65.618 63.0057 -60.4978 -174.9455 176.2665 -61.9587 53.5997 54.884 176.6587 -67.7828 -64.8266 56.9481 172.5066 -40.8841 144.1699 77.4672 -97.4788 -159.6942 25.3599 100.1626 -74.8426 -18.9737 166.021 -137.8438 47.1509 -58.7102 61.9232 -179.1258 63.195 -176.1716 -57.2206 -179.4041 -58.7707 60.1803 -124.515 56.585 115.2221 -63.6779 -3.1933 177.9067 -178.8348 1.2132 0.028 -179.924 64.8951 -56.3145 -175.8084 -55.7347 -176.9444 63.5617 -179.9722 58.8181 -60.6758 64.1183 -57.0867 -176.5382 -56.432 -177.6369 62.9115 179.2344 58.0295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:14,10,15,16,11,6,12,13,7,8,9,5,3,4,1,2/E:(3,4)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,5.3,10.3,11.3,13.1,14.1/rA:36OOO1O1CCCC3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s11;s12;s13;s6;s6;s7;s7;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.656749 0.000000 2.261804 3.767621 0.000000 4.197318 2.255267 3.161112 0.000000 2.373432 2.388626 2.469671 2.469152 0.000000 2.730349 3.402485 3.639466 3.050390 1.550667 0.000000 3.017186 2.617941 3.313612 3.733150 1.547819 2.528538 0.000000 1.373069 3.487802 1.206221 3.041246 1.534442 2.548563 2.480486 0.000000 3.670507 1.372811 2.860055 1.207102 1.536484 2.489869 2.568354 2.494807 0.000000 3.122821 4.244287 3.871786 2.993591 2.572458 1.523134 3.908207 3.010172 3.038096 0.000000 3.613302 2.888731 3.225451 4.268866 2.551595 3.888856 1.501774 2.886457 3.151139 5.106143 0.000000 1.465760 5.900880 2.712610 5.264499 3.754315 4.141544 4.322617 2.428235 4.895229 4.244031 4.596659 0.000000 5.980436 1.466661 4.762882 2.704661 3.767625 4.662853 4.066504 4.724418 2.430216 5.256062 4.119172 7.145040 0.000000 4.172253 4.181687 4.035883 5.569593 3.706135 4.913930 2.494014 3.767041 4.469563 6.168264 1.330723 4.893034 5.336306 0.000000 2.438463 6.483513 3.144974 5.315490 4.426321 4.607170 5.370849 3.099870 5.287362 4.183478 5.738845 1.513680 7.575557 6.219339 0.000000 6.287977 2.435782 4.591687 3.150289 4.408559 5.562753 4.758409 4.931271 3.093325 6.017302 4.396997 7.224239 1.513218 5.497842 7.580819 0.000000 3.790359 3.274692 4.530014 3.290846 2.180145 1.108134 2.788841 3.498403 2.698973 2.171237 4.218563 5.224955 4.417926 5.278920 5.711431 5.561181 0.000000 2.485429 4.255356 4.029798 4.103091 2.173490 1.112001 2.672496 2.833541 3.452371 2.158721 4.060072 3.832549 5.608864 4.840372 4.484044 6.481801 1.777605 0.000000 4.022754 2.395384 4.260540 3.933055 2.181902 2.809313 1.114385 3.451330 2.758214 4.256521 2.131626 5.386980 3.733272 3.073871 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0.80077 0.25399 0.86936 0.80784 0.79796 0.05992 0.10974 0.11840 1.17418 0.81430 0.72021 0.71112 0.93462 0.87934 0.91986 0.23445 0.15627 0.19922 1.17445 0.81403 0.76392 0.43017 0.82164 0.91069 0.86028 0.13779 -0.02731 0.10836 1.17442 0.81419 0.75262 0.59375 0.75667 0.93946 0.89174 0.08949 0.11724 0.13181 1.17442 0.81419 0.75293 0.59078 0.71847 0.97524 0.89377 0.08330 0.16365 0.09054 1.17439 0.81422 0.75135 0.59514 0.83204 0.93591 0.87478 0.25010 0.16199 0.25877 1.17419 0.81438 0.72753 0.67268 0.93552 0.88403 0.91715 0.22678 0.14011 0.19354 1.17419 0.81438 0.72736 0.67397 0.93736 0.92734 0.87231 0.22600 0.20687 0.12519 0.51334 0.27954 0.50860 0.26292 0.50408 0.26072 0.50925 0.27263 0.50718 0.22280 0.51467 0.25413 0.51485 0.27428 0.51508 0.23865 0.51096 0.25837 0.51550 0.26659 0.51137 0.26044 0.51535 0.26577 0.52026 0.26185 0.52125 0.25711 0.50796 0.22933 0.51140 0.26377 0.51063 0.26651 0.50755 0.22656 0.51081 0.26277 0.51072 0.26644 0.2577 -0.5171 -1.6491 1.7474 -78.3982 -99.5617 -98.0169 1.0497 -0.3298 -2.5819 13.5941 -7.5695 -6.0246 1.0497 -0.3298 -2.5819 4.1895 -15.5347 68.3769 13.8917 -1.9796 41.4872 3.3289 0.8163 23.2321 10.5959 -2544.4875 -1414.5459 -843.2328 -120.1548 24.2852 -118.5447 -66.3460 5.7820 -40.4749 -736.6395 -610.3398 -383.9823 -16.8090 -6.4179 -43.8231 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 0 208.12599999999992 AuxInfo=1/0/N:14,10,15,16,11,6,12,13,7,8,9,5,3,4,1,2/E:(3,4)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,5.3,10.3,11.3,13.1,14.1/rA:36OOO1O1CCCC3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s11;s12;s13;s6;s6;s7;s7;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.790852 0.000000 2.329459 3.940915 0.000000 4.167133 2.326583 2.996943 0.000000 2.413307 2.435479 2.491192 2.481948 0.000000 2.805193 3.322726 3.716005 3.157589 1.573618 0.000000 3.052917 2.728968 3.344631 3.786959 1.574944 2.544855 0.000000 1.397660 3.624743 1.248309 2.953293 1.541115 2.591046 2.505883 0.000000 3.711634 1.398949 2.855270 1.249857 1.541121 2.511172 2.605609 2.501887 0.000000 3.276936 4.180118 4.056579 3.135842 2.645396 1.541487 3.972557 3.141099 3.100466 0.000000 3.708362 3.107781 3.307575 4.295066 2.609850 3.939886 1.513898 2.979248 3.204545 5.233507 0.000000 1.497126 6.065387 2.758558 5.208572 3.806290 4.265054 4.352937 2.457323 4.941826 4.479640 4.664905 0.000000 6.122011 1.498118 4.946830 2.751433 3.823467 4.577907 4.215333 4.867638 2.459092 5.140782 4.393505 7.321775 0.000000 4.100599 4.458181 3.933330 5.524949 3.714991 4.945196 2.538673 3.707305 4.496949 6.241797 1.356186 4.734806 5.698363 0.000000 2.491884 6.744526 3.318665 5.380467 4.564852 4.788936 5.479773 3.220336 5.452466 4.488367 5.905654 1.531127 7.846388 6.141447 0.000000 6.620530 2.490518 4.982175 3.330430 4.572349 5.648550 4.876942 5.258788 3.226568 6.190849 4.585679 7.613067 1.530849 5.735960 8.143880 0.000000 3.847838 3.081734 4.572968 3.461021 2.174336 1.108492 2.749312 3.516489 2.706152 2.186182 4.189344 5.330673 4.234318 5.284206 5.897254 5.501585 0.000000 2.525532 4.189270 4.078173 4.166702 2.166693 1.105010 2.656710 2.839550 3.452210 2.172193 4.080310 3.933502 5.543370 4.838971 4.607575 6.563336 1.781150 0.000000 4.023007 2.444686 4.280290 4.026263 2.169191 2.741334 1.106551 3.451036 2.787419 4.220701 2.152411 5.395586 3.847865 3.216464 6.453281 4.725898 2.479596 2.972318 0.000000 2.770604 3.790334 3.769570 4.623171 2.176708 2.678530 1.105565 2.767335 3.522662 4.118291 2.155936 4.011444 5.284900 2.654452 5.252796 5.980239 3.004706 2.316360 1.789800 0.000000 3.982083 3.865534 4.161797 2.482875 2.928979 2.207933 4.376386 3.495023 2.797581 1.102739 5.504920 5.130409 4.546449 6.639351 5.021946 5.586534 2.576117 3.106595 4.530196 4.763635 0.000000 2.746663 4.806359 3.662649 3.448138 2.934834 2.193696 4.309359 2.849577 3.551381 1.104334 5.423441 3.688624 5.803286 6.288752 3.469783 6.662679 3.107853 2.515068 4.799281 4.342121 1.783436 0.000000 4.058769 4.999651 5.125625 4.125618 3.581358 2.178909 4.722134 4.150923 4.072188 1.105599 6.095425 5.211082 5.907829 7.067453 5.145753 7.081791 2.502314 2.506154 4.830948 4.723596 1.790117 1.785246 0.000000 4.372584 2.629944 3.384772 3.949360 2.929304 4.379064 2.227014 3.352686 2.962494 5.542371 1.098694 5.297040 3.665710 2.126189 6.391605 3.611952 4.540973 4.756429 2.596732 3.119189 5.598561 5.784402 6.471110 0.000000 2.121798 6.045953 2.441348 5.290717 4.032544 4.841097 4.423676 2.575552 5.013483 5.187172 4.367047 1.104120 7.242963 4.288276 2.189281 7.318965 5.855257 4.630115 5.520213 4.223247 5.700947 4.468235 6.033982 4.901201 0.000000 2.055818 6.764919 3.752105 6.126286 4.427032 4.701685 4.712534 3.280955 5.731240 5.030057 5.073327 1.101851 8.107126 4.938369 2.198852 8.469857 5.719087 4.120428 5.724101 4.123078 5.828216 4.283844 5.604725 5.860464 1.810762 0.000000 6.259242 2.123269 5.123674 2.420013 4.043638 4.545964 4.772955 5.035538 2.573126 4.780942 5.159147 7.448429 1.104244 6.493747 7.768879 2.188329 4.223316 5.604672 4.458716 5.782495 4.002991 5.465113 5.489230 4.520058 7.469390 8.283778 0.000000 6.836209 2.056823 5.870473 3.739246 4.451948 5.045755 4.572425 5.665439 3.280475 5.738226 4.789852 8.115154 1.101823 6.058405 8.728398 2.199578 4.483191 5.948982 3.956114 5.602156 5.206721 6.518521 6.378327 4.110574 8.068427 8.819818 1.811545 0.000000 4.963890 5.059727 4.444167 6.137007 4.616051 5.948680 3.537859 4.483811 5.191857 7.192027 2.144057 5.403035 6.127657 1.095860 6.779266 5.903629 6.281466 5.903535 4.140362 3.747943 7.510472 7.200386 8.066814 2.473802 4.770316 5.637591 6.991108 6.487466 0.000000 3.942594 5.175083 4.358303 6.131269 4.022897 5.005716 2.803357 3.933428 5.088669 6.321683 2.146456 4.489566 6.521603 1.097849 5.986464 6.707431 5.398670 4.655716 3.515456 2.457757 6.884480 6.308791 7.044842 3.114424 4.171493 4.449767 7.253861 6.852941 1.868034 0.000000 2.793905 6.318062 2.843579 4.698823 4.384549 4.750208 5.494280 3.030979 4.978479 4.305777 5.853763 2.180194 7.268642 6.252333 1.102712 7.476548 5.830450 4.824536 6.432494 5.488256 4.604211 3.310859 5.087009 6.157397 2.513938 3.110147 7.116972 8.221259 6.831803 6.289319 0.000000 2.731040 6.980157 4.005377 5.582765 4.723754 4.575756 5.715927 3.627249 5.667581 4.068916 6.390924 2.185094 8.097196 6.718292 1.104008 8.576962 5.662204 4.314161 6.591716 5.404718 4.711115 3.005257 4.524743 6.933677 3.107748 2.550779 7.929014 8.928339 7.469079 6.486441 1.796802 0.000000 3.446221 7.753782 4.122927 6.376618 5.604015 5.878920 6.419986 4.194105 6.478494 5.575728 6.708259 2.169799 8.836661 6.781654 1.106001 9.030707 6.987180 5.638926 7.433371 6.142090 6.095456 4.535762 6.188490 7.199118 2.549880 2.543364 8.776641 9.740431 7.318202 6.573901 1.788983 1.790062 0.000000 6.157337 2.786175 4.280133 2.865466 4.373497 5.544509 4.905722 4.761673 3.033419 5.928705 4.569631 7.002773 2.180453 5.669807 7.417546 1.102685 5.607320 6.457182 4.991303 5.971846 5.305584 6.236178 6.901710 3.626070 6.656973 7.933627 2.517652 3.110921 5.817869 6.630899 6.672316 7.916583 8.250406 0.000000 6.728116 2.735360 5.126501 4.031131 4.744967 5.959795 4.704229 5.406365 3.644342 6.722246 4.133245 7.688658 2.185225 5.148399 8.397565 1.103930 5.810404 6.756187 4.549170 5.791347 6.262094 7.170237 7.629184 3.080745 7.299295 8.474099 3.107521 2.547361 5.180793 6.175332 7.818449 8.901337 9.247371 1.796220 0.000000 7.673094 3.445518 5.984421 4.122360 5.609550 6.585310 5.947995 6.304667 4.195320 7.017263 5.666775 8.650616 2.168991 6.792266 9.101061 1.105956 6.365336 7.544349 5.719855 7.052547 6.306996 7.524485 7.857984 4.673256 8.352733 9.533408 2.543853 2.548382 6.899193 7.780475 8.373427 9.520116 9.977553 1.789357 1.789620 0.000000 0.6910988 0.3598980 0.3079959 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8634 LenP2D= 28047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.90D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -768.730644661351 -768.697983706684 0.032660954667 -768.989393036813 -0.291409330129 -768.945970037237 0.043422999576 -769.124585559762 -0.178615522525 -769.160844138879 -0.036258579117 -769.161259750356 -0.000415611477 -769.161409355449 -0.000149605093 -769.161422636659 -0.000013281210 -769.161584450838 -0.000161814179 -769.161583304606 0.000001146231 -769.161585165645 -0.000001861039 -769.161585165605 0.000000000040 -769.161585242631 -0.000000077026 -769.161585248027 -0.000000005397 -769.161585248086 -0.000000000058 -769.161585248143 -0.000000000057 -769.161585248137 0.000000000007 -769.161585248 18 7.663227188406e+02 -4.252175390312e+03 1.489262397564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01370041e-01 -2.03438747e-01 -6.48804260e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001376314 0.002228116 -0.019230744 -0.001373364 -0.013108764 -0.011978351 -0.014982530 -0.016620215 0.065108595 -0.001261677 0.053424428 0.042567982 -0.001343013 0.003056367 -0.000355037 0.004934856 0.001514889 -0.008807883 -0.002572278 -0.001834378 -0.013505609 0.002743205 0.015510830 -0.051301114 0.009669753 -0.043028451 -0.033531371 -0.000542106 0.010969344 0.004873546 -0.006562455 0.015950588 0.001874689 0.006737323 -0.006756769 -0.005773564 -0.007870794 -0.000591086 -0.008309711 0.006278139 -0.022497720 0.002225808 -0.000370915 0.006584318 0.009250552 0.002275155 0.000146269 0.011823621 -0.001599029 -0.001156684 0.000901199 -0.003696116 -0.000323809 0.002780764 0.003171261 0.002921392 0.003438730 -0.001035861 0.000011906 0.003966062 -0.000756979 -0.000060227 -0.000693593 0.003593971 -0.001136759 0.001017162 0.001801226 0.003998964 -0.005393559 -0.000460107 -0.004215957 0.001593120 0.002398792 0.000402232 0.001199279 0.003874015 -0.001228998 0.006500401 -0.002449212 -0.000188723 0.001521742 -0.004841240 0.003321046 0.004909483 -0.004607972 -0.007185089 0.008716793 0.007712128 0.003215165 -0.011261678 -0.000990466 -0.001555610 0.000826033 0.001650573 0.002455787 -0.004742809 0.005483057 -0.002091186 0.001899549 0.000117207 0.001973641 -0.000550564 -0.000325882 -0.004819077 -0.002487592 -0.006174977 0.000714221 0.000928070 0.065108595 0.013147318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.177479949974 -769.177495660173 -0.000015710199 -769.177494671570 0.000000988603 -769.177495796622 -0.000001125051 -769.177495812727 -0.000000016106 -769.177495817305 -0.000000004578 -769.177495817671 -0.000000000366 -769.177495817703 -0.000000000032 -769.177495817680 0.000000000023 -769.177495818 9 7.654098005748e+02 -4.204686808720e+03 1.466170137471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.263081 -0.265241 -0.188363 -0.200445 0.100335 -0.406626 -0.506917 0.204446 0.193715 -0.743567 0.005980 -0.261392 -0.257290 -0.648683 -0.685906 -0.684981 0.207120 0.228487 0.235198 0.218125 0.270024 0.231199 0.210864 0.246264 0.230673 0.217906 0.228188 0.218888 0.217893 0.221647 0.262706 0.224830 0.222858 0.265888 0.226418 0.222840 0.00000 -10.02575 -9.95723 -9.95527 -9.94642 -9.90755 -9.90674 -9.90208 -9.89325 -9.89232 -9.88952 -9.87809 -1.00871 -1.00243 -0.93063 -0.92588 -0.76542 -0.70354 -0.70122 -0.69302 -0.65506 -0.60335 -0.60158 -0.57579 -0.55139 -0.51709 -0.49602 -0.48637 -0.46223 -0.42714 -0.42207 -0.42063 -0.41133 -0.40774 -0.40555 -0.39145 -0.38261 -0.37503 -0.36740 -0.36626 -0.35301 -0.34588 -0.34029 -0.33683 -0.33051 -0.32806 -0.31869 -0.31520 -0.30756 -0.29955 -0.29347 -0.29070 -0.28439 -0.25707 -0.25245 -0.22951 -0.22236 -0.21840 -0.04864 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0.00436 -0.00428 -0.00061 -0.00785 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85927 0.94835 0.90982 0.97573 1.24662 1.19218 0.15275 0.46599 0.39589 1.13241 0.85926 0.94969 0.90675 0.97711 1.22134 1.21408 0.15783 0.42986 0.42902 1.13253 0.85912 0.97652 0.85975 1.30638 1.01584 1.05429 0.43737 0.35708 0.21549 1.13253 0.85912 0.97551 0.86225 1.30311 1.03370 1.04052 0.43663 0.30321 0.27860 1.17436 0.81375 0.72305 0.60974 0.83804 0.88318 0.86561 0.06760 -0.03288 -0.02814 1.17431 0.81415 0.72387 0.65239 0.93228 0.84999 0.86502 0.16282 0.05099 0.15859 1.17428 0.81409 0.72542 0.68751 0.94671 0.84481 0.87748 0.18704 0.07256 0.15236 1.17464 0.81383 0.80127 0.27805 0.83559 0.73285 0.86101 0.05504 0.17252 0.05257 1.17465 0.81378 0.80164 0.28707 0.84818 0.77548 0.80479 0.05674 0.13168 0.09883 1.17422 0.81433 0.72126 0.70969 0.93037 0.86643 0.91754 0.23742 0.15077 0.19226 1.17448 0.81408 0.76237 0.45323 0.86657 0.88384 0.82021 0.11367 0.00597 0.13761 1.17445 0.81419 0.75098 0.60712 0.75114 0.92916 0.89182 0.08281 0.12091 0.13929 1.17445 0.81419 0.75109 0.60617 0.72412 0.95267 0.89507 0.08321 0.14452 0.11463 1.17446 0.81426 0.75379 0.59635 0.86056 0.91251 0.83509 0.21052 0.16821 0.27352 1.17423 0.81440 0.72767 0.67652 0.92440 0.87965 0.91471 0.21440 0.14378 0.19672 1.17423 0.81440 0.72757 0.67758 0.93044 0.90531 0.88338 0.22028 0.18064 0.15105 0.51294 0.28076 0.51120 0.26084 0.50707 0.26076 0.51116 0.27505 0.50886 0.24129 0.51076 0.25875 0.51046 0.28173 0.51398 0.24888 0.50999 0.25261 0.51632 0.26359 0.51019 0.25551 0.51611 0.26191 0.51289 0.27117 0.51310 0.27389 0.50774 0.23453 0.50876 0.26850 0.50702 0.27617 0.50748 0.23191 0.50881 0.26812 0.50694 0.27623 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.278979 -0.277347 -0.214381 -0.225181 0.085688 -0.384421 -0.482255 0.222629 0.207161 -0.714298 -0.032029 -0.261865 -0.260109 -0.599272 -0.666472 -0.664862 0.206301 0.227951 0.232168 0.213788 0.249852 0.230491 0.207808 0.237139 0.237396 0.220095 0.234302 0.221987 0.215939 0.213011 0.257723 0.222740 0.216808 0.260604 0.223067 0.216822 0.00000 3.29656590e-02 -1.20188992e-01 -8.43113063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0838 -0.3055 -2.1430 2.1663 -75.2706 -98.2469 -100.2342 -0.2904 -0.6471 -3.4820 15.9800 -6.9964 -8.9836 -0.2904 -0.6471 -3.4820 -1.5775 -9.4572 60.8905 9.7559 0.1053 39.9188 2.9595 3.1275 22.5634 10.2416 -2707.8131 -1443.1701 -815.8983 -113.9829 30.8142 -93.4077 -71.0261 19.3917 -39.4130 -769.7218 -649.3516 -396.6377 -9.2620 -5.0579 -32.5858 0 -769.1774958 7.014E-9 3.258E-5 11.8807218,-5.2016206,-6.6791012,-0.2159095,-0.481122,-2.5888142 C01 [X(C12H20O4)] 0.0329657 -0.120189 -0.8431131 @ 0.000053981 -0.000045750 0.000058122 -0.000053800 0.000041264 0.000062425 0.000050644 0.000057800 -0.000096301 -0.000027883 -0.000082601 -0.000087574 -0.000027270 0.000015215 0.000087422 0.000006335 0.000012870 0.000020944 0.000005592 -0.000001478 0.000031187 -0.000090339 -0.000058330 0.000019632 0.000090621 -0.000014997 0.000004446 -0.000001047 0.000074326 0.000015841 -0.000014914 -0.000010905 0.000015612 -0.000010328 0.000015239 0.000015297 0.000006271 0.000014290 0.000005712 0.000054793 -0.000025601 -0.000028557 -0.000021764 0.000042094 0.000029010 0.000014688 -0.000031797 0.000027018 0.000015276 0.000018815 -0.000018446 0.000000811 0.000003947 -0.000010736 -0.000005184 0.000009313 -0.000004491 0.000000740 -0.000006155 -0.000005645 0.000005804 -0.000023234 -0.000010138 -0.000025659 -0.000007660 -0.000040562 -0.000009723 -0.000016211 0.000030427 0.000017219 -0.000003733 -0.000023511 -0.000002104 0.000005613 -0.000004271 0.000000728 0.000011700 -0.000024055 0.000001729 -0.000014991 0.000006770 0.000002174 -0.000015028 -0.000014465 -0.000001825 0.000057605 -0.000024116 -0.000051106 0.000015569 0.000026934 0.000015326 -0.000018289 -0.000025807 0.000007783 -0.000022175 0.000018859 -0.000003620 -0.000005061 -0.000023562 -0.000010137 -0.000003005 -0.000025713 -0.000003294 0.000023194 0.000006179 0.000009481 -0.000011856 -0.000013888 208.12599999999992 AuxInfo=1/0/N:14,10,15,16,11,6,12,13,7,8,9,5,3,4,1,2/E:(3,4)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,5.3,10.3,11.3,13.1,14.1/rA:36OOO1O1CCCC3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s11;s12;s13;s6;s6;s7;s7;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000297236 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:14,10,15,16,11,6,12,13,7,8,9,5,3,4,1,2/E:(3,4)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,5.3,10.3,11.3,13.1,14.1/rA:36OOO1O1CCCC3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s11;s12;s13;s6;s6;s7;s7;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-403.inp" -scrdir="/scratch/" chk=000297236-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 000297236 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000061 0.107509 0.028767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107335e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1203.9293926705 200 464 200 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:14,10,15,16,11,6,12,13,7,8,9,5,3,4,1,2/E:(3,4)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,5.3,10.3,11.3,13.1,14.1/rA:36OOO1O1CCCC3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s11;s12;s13;s6;s6;s7;s7;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.790852 0.000000 2.329458 3.940915 0.000000 4.167133 2.326583 2.996943 0.000000 2.413306 2.435479 2.491191 2.481948 0.000000 2.805192 3.322727 3.716005 3.157589 1.573618 0.000000 3.052917 2.728968 3.344631 3.786958 1.574944 2.544855 0.000000 1.397660 3.624743 1.248308 2.953293 1.541114 2.591046 2.505883 0.000000 3.711634 1.398950 2.855270 1.249857 1.541121 2.511172 2.605609 2.501887 0.000000 3.276936 4.180118 4.056578 3.135842 2.645396 1.541487 3.972556 3.141099 3.100465 0.000000 3.708362 3.107782 3.307575 4.295067 2.609850 3.939886 1.513899 2.979248 3.204546 5.233507 0.000000 1.497126 6.065387 2.758557 5.208572 3.806290 4.265054 4.352937 2.457323 4.941826 4.479640 4.664905 0.000000 6.122011 1.498118 4.946830 2.751433 3.823467 4.577907 4.215333 4.867638 2.459092 5.140781 4.393506 7.321775 0.000000 4.100599 4.458181 3.933330 5.524948 3.714991 4.945196 2.538673 3.707305 4.496949 6.241797 1.356185 4.734806 5.698363 0.000000 2.491883 6.744527 3.318664 5.380466 4.564852 4.788935 5.479772 3.220335 5.452466 4.488367 5.905654 1.531127 7.846388 6.141447 0.000000 6.620530 2.490518 4.982175 3.330430 4.572349 5.648550 4.876942 5.258789 3.226568 6.190848 4.585680 7.613067 1.530849 5.735959 8.143879 0.000000 3.847838 3.081734 4.572968 3.461020 2.174336 1.108493 2.749312 3.516490 2.706152 2.186181 4.189344 5.330673 4.234318 5.284206 5.897254 5.501585 0.000000 2.525532 4.189270 4.078173 4.166702 2.166694 1.105010 2.656710 2.839550 3.452210 2.172193 4.080310 3.933502 5.543371 4.838971 4.607575 6.563336 1.781151 0.000000 4.023007 2.444685 4.280290 4.026263 2.169191 2.741334 1.106551 3.451036 2.787419 4.220700 2.152411 5.395586 3.847864 3.216464 6.453280 4.725897 2.479596 2.972318 0.000000 2.770604 3.790334 3.769570 4.623171 2.176708 2.678530 1.105565 2.767334 3.522662 4.118291 2.155936 4.011443 5.284900 2.654452 5.252795 5.980239 3.004707 2.316359 1.789800 0.000000 3.982083 3.865534 4.161797 2.482874 2.928979 2.207933 4.376386 3.495023 2.797581 1.102739 5.504921 5.130409 4.546448 6.639350 5.021946 5.586533 2.576116 3.106595 4.530196 4.763635 0.000000 2.746663 4.806359 3.662649 3.448137 2.934834 2.193696 4.309359 2.849577 3.551381 1.104334 5.423441 3.688624 5.803285 6.288752 3.469783 6.662678 3.107853 2.515069 4.799281 4.342121 1.783436 0.000000 4.058769 4.999651 5.125624 4.125618 3.581359 2.178909 4.722134 4.150923 4.072188 1.105599 6.095425 5.211081 5.907829 7.067453 5.145753 7.081791 2.502314 2.506154 4.830949 4.723596 1.790118 1.785245 0.000000 4.372584 2.629945 3.384772 3.949360 2.929304 4.379064 2.227015 3.352685 2.962494 5.542370 1.098695 5.297039 3.665710 2.126189 6.391605 3.611952 4.540973 4.756429 2.596732 3.119189 5.598561 5.784401 6.471110 0.000000 2.121797 6.045953 2.441347 5.290717 4.032543 4.841096 4.423675 2.575551 5.013482 5.187171 4.367046 1.104119 7.242963 4.288275 2.189280 7.318965 5.855257 4.630114 5.520212 4.223246 5.700946 4.468235 6.033981 4.901200 0.000000 2.055819 6.764919 3.752105 6.126287 4.427032 4.701685 4.712534 3.280955 5.731241 5.030057 5.073326 1.101852 8.107126 4.938369 2.198853 8.469857 5.719087 4.120428 5.724101 4.123078 5.828217 4.283844 5.604726 5.860464 1.810762 0.000000 6.259242 2.123269 5.123675 2.420013 4.043638 4.545965 4.772955 5.035538 2.573126 4.780941 5.159148 7.448429 1.104244 6.493747 7.768879 2.188329 4.223316 5.604672 4.458716 5.782495 4.002990 5.465112 5.489230 4.520058 7.469389 8.283779 0.000000 6.836209 2.056823 5.870473 3.739247 4.451949 5.045756 4.572425 5.665439 3.280475 5.738226 4.789852 8.115154 1.101823 6.058405 8.728398 2.199578 4.483191 5.948982 3.956113 5.602156 5.206721 6.518521 6.378328 4.110574 8.068427 8.819818 1.811546 0.000000 4.963890 5.059727 4.444167 6.137007 4.616051 5.948680 3.537859 4.483811 5.191857 7.192026 2.144056 5.403035 6.127657 1.095859 6.779265 5.903629 6.281466 5.903535 4.140362 3.747943 7.510472 7.200386 8.066814 2.473802 4.770316 5.637591 6.991108 6.487465 0.000000 3.942594 5.175083 4.358302 6.131269 4.022896 5.005716 2.803357 3.933428 5.088669 6.321683 2.146456 4.489566 6.521603 1.097849 5.986464 6.707431 5.398670 4.655716 3.515457 2.457757 6.884480 6.308791 7.044842 3.114425 4.171492 4.449767 7.253862 6.852941 1.868034 0.000000 2.793904 6.318062 2.843579 4.698822 4.384549 4.750207 5.494280 3.030979 4.978479 4.305776 5.853763 2.180194 7.268642 6.252332 1.102712 7.476548 5.830450 4.824536 6.432494 5.488255 4.604211 3.310859 5.087008 6.157397 2.513937 3.110147 7.116972 8.221259 6.831803 6.289319 0.000000 2.731040 6.980158 4.005378 5.582765 4.723754 4.575756 5.715928 3.627250 5.667581 4.068916 6.390925 2.185095 8.097196 6.718293 1.104008 8.576962 5.662205 4.314162 6.591716 5.404718 4.711116 3.005258 4.524743 6.933677 3.107748 2.550779 7.929015 8.928340 7.469079 6.486441 1.796801 0.000000 3.446221 7.753783 4.122927 6.376618 5.604015 5.878919 6.419986 4.194105 6.478494 5.575728 6.708259 2.169800 8.836661 6.781654 1.106001 9.030707 6.987180 5.638926 7.433371 6.142090 6.095456 4.535763 6.188489 7.199118 2.549880 2.543364 8.776641 9.740432 7.318202 6.573901 1.788983 1.790062 0.000000 6.157337 2.786175 4.280133 2.865466 4.373497 5.544509 4.905722 4.761673 3.033418 5.928704 4.569632 7.002772 2.180453 5.669806 7.417545 1.102685 5.607320 6.457182 4.991303 5.971845 5.305583 6.236177 6.901710 3.626070 6.656973 7.933627 2.517652 3.110922 5.817869 6.630899 6.672316 7.916583 8.250405 0.000000 6.728116 2.735360 5.126501 4.031131 4.744967 5.959795 4.704229 5.406365 3.644341 6.722245 4.133246 7.688657 2.185225 5.148399 8.397564 1.103930 5.810403 6.756187 4.549169 5.791347 6.262094 7.170237 7.629184 3.080745 7.299295 8.474099 3.107521 2.547361 5.180793 6.175331 7.818448 8.901337 9.247371 1.796221 0.000000 7.673094 3.445518 5.984421 4.122361 5.609551 6.585311 5.947995 6.304668 4.195320 7.017262 5.666776 8.650616 2.168991 6.792266 9.101061 1.105956 6.365336 7.544350 5.719854 7.052547 6.306995 7.524485 7.857985 4.673256 8.352733 9.533409 2.543853 2.548383 6.899194 7.780475 8.373427 9.520117 9.977553 1.789358 1.789621 0.000000 C12H20O4 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 0 208.12599999999992 AuxInfo=1/0/N:14,10,15,16,11,6,12,13,7,8,9,5,3,4,1,2/E:(3,4)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,5.3,10.3,11.3,13.1,14.1/rA:36OOO1O1CCCC3C3CC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s11;s12;s13;s6;s6;s7;s7;s10;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6910988 0.3598980 0.3079959 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8634 LenP2D= 28047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.90D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -768.749217074475 -768.614663158046 0.134553916429 -768.959413526429 -0.344750368384 -768.965606652179 -0.006193125749 -769.121768092117 -0.156161439938 -769.176591212877 -0.054823120760 -769.177292310863 -0.000701097986 -769.177544001228 -0.000251690364 -769.177570961549 -0.000026960322 -769.177513111398 0.000057850151 -769.177509432299 0.000003679099 -769.177513955254 -0.000004522955 -769.177513896607 0.000000058647 -769.177514031581 -0.000000134973 -769.177514035144 -0.000000003564 -769.177514035446 -0.000000000302 -769.177514035451 -0.000000000005 -769.177514035469 -0.000000000018 -769.177514035 18 7.654098164304e+02 -4.204686684993e+03 1.466169961857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085771. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.56D-15 1.00D-09 XBig12= 1.59D+02 5.21D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.56D-15 1.00D-09 XBig12= 1.00D+02 3.05D+00. 108 vectors produced by pass 2 Test12= 8.56D-15 1.00D-09 XBig12= 1.62D-01 4.52D-02. 108 vectors produced by pass 3 Test12= 8.56D-15 1.00D-09 XBig12= 5.28D-05 6.32D-04. 54 vectors produced by pass 4 Test12= 8.56D-15 1.00D-09 XBig12= 3.85D-09 6.08D-06. 3 vectors produced by pass 5 Test12= 8.56D-15 1.00D-09 XBig12= 2.85D-13 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 489 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.773 2.218 143.355 3.791 -2.564 120.480 238.836 9.981 232.177 10.907 7.130 225.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2272.800S 2018-04-21T16:49:02.000+02:00 -18.80571 -18.80276 -18.75877 -18.75691 -10.02781 -10.02575 -9.95722 -9.95528 -9.94642 -9.90754 -9.90675 -9.90209 -9.89323 -9.89233 -9.88953 -9.87810 -1.00870 -1.00243 -0.93063 -0.92588 -0.76542 -0.70355 -0.70122 -0.69302 -0.65507 -0.60335 -0.60157 -0.57579 -0.55140 -0.51709 -0.49602 -0.48637 -0.46224 -0.42714 -0.42206 -0.42063 -0.41133 -0.40774 -0.40555 -0.39145 -0.38261 -0.37504 -0.36740 -0.36627 -0.35301 -0.34588 -0.34030 -0.33682 -0.33052 -0.32806 -0.31869 -0.31520 -0.30757 -0.29955 -0.29347 -0.29071 -0.28440 -0.25707 -0.25245 -0.22952 -0.22235 -0.21840 -0.04864 -0.04438 -0.02184 0.04030 0.06297 0.08475 0.09131 0.09540 0.09609 0.10855 0.11321 0.12247 0.12622 0.12983 0.13706 0.13885 0.14495 0.15325 0.16131 0.16614 0.16853 0.17240 0.17645 0.18100 0.18553 0.18789 0.18847 0.19355 0.19632 0.20081 0.20475 0.21129 0.22516 0.23566 0.24000 0.24771 0.25481 0.25812 0.26407 0.26664 0.27474 0.28654 0.28741 0.29759 0.30205 0.31689 0.32661 0.33092 0.33154 0.34495 0.35447 0.35636 0.36457 0.37253 0.37883 0.39235 0.40019 0.41517 0.42727 0.43858 0.45295 0.46463 0.46683 0.48776 0.49879 0.52420 0.54018 0.54788 0.55925 0.57178 0.58340 0.59445 0.59844 0.62198 0.67223 0.71248 0.74379 0.76212 0.79323 0.79714 0.82025 0.83238 0.84919 0.85628 0.86832 0.87335 0.88653 0.89833 0.91913 0.93315 0.94413 0.96051 0.97886 0.99560 1.02650 1.03318 1.05824 1.07045 1.07859 1.08451 1.08665 1.10085 1.10206 1.11290 1.13824 1.14799 1.14892 1.17350 1.19393 1.19768 1.21441 1.23938 1.25319 1.27423 1.35737 1.36618 1.43606 1.49306 1.71386 1.71937 1.78754 1.81700 22.36799 22.45994 22.48845 22.49394 22.50963 22.59210 22.61332 22.61612 22.65228 22.66909 22.70294 22.70864 41.51473 41.52277 41.57883 41.59362 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.278981 -0.277297 -0.214342 -0.225176 0.085619 -0.384482 -0.481849 0.222643 0.206897 -0.714363 -0.032120 -0.262026 -0.260023 -0.599195 -0.666459 -0.664810 0.206362 0.227971 0.232091 0.213703 0.249879 0.230529 0.207833 0.237106 0.237433 0.220140 0.234271 0.221989 0.215916 0.213018 0.257740 0.222745 0.216814 0.260598 0.223033 0.216796 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 O O O O C C C C C C C C C C C C -0.278981 -0.277297 -0.214342 -0.225176 0.085619 0.049851 -0.036055 0.222643 0.206897 -0.026123 0.204985 0.195547 0.196237 -0.170261 0.030840 0.035618 0.00000 4.06150136e-02 2.06747745e-01 8.25947500e-01 1.60772742e+02 2.21789997e+00 1.43355107e+02 3.79063867e+00 -2.56373021e+00 1.20479894e+02 -9.5971 -3.7718 -0.0006 -0.0004 0.0010 6.5664 19.9338 34.7631 50.5553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8404 34.5781 50.4968 54.6414 72.4240 75.3864 89.4391 99.1520 108.7989 136.3862 165.6833 173.5407 199.2754 214.0439 228.3303 236.2162 264.1262 273.4250 305.6038 323.1310 345.0816 357.8842 384.7976 425.3760 446.1000 493.1181 532.1989 630.2824 652.6922 701.0626 718.8764 751.1835 757.4146 799.2667 816.5571 817.6066 838.2215 870.5850 913.9922 941.7849 946.7896 968.1472 1004.5591 1010.6341 1016.2300 1025.4681 1067.5858 1079.9663 1096.1073 1097.7373 1108.4914 1118.2085 1147.9114 1155.4934 1157.6895 1197.3345 1242.3381 1276.3351 1277.7628 1278.8591 1291.4656 1320.5069 1338.3661 1355.5081 1356.2307 1392.0744 1393.6121 1399.4813 1423.3730 1444.6403 1455.0628 1457.5341 1461.8078 1463.6399 1464.5027 1476.5069 1484.4567 1485.3003 1488.7766 1618.4107 1649.9687 1658.3390 2985.9296 2991.4259 2992.1559 2992.9698 2995.3510 3028.4081 3029.8309 3052.0256 3060.0937 3080.4610 3084.1554 3085.9801 3086.7599 3093.7243 3093.9077 3101.2102 3114.7561 3118.8816 3118.9339 3193.6103 4.4706 3.8875 3.0500 3.1782 2.6748 2.9740 2.8235 5.3445 2.6259 2.7323 2.3856 2.3298 1.9562 1.7069 1.3652 1.9429 2.0184 2.8772 2.4339 2.9148 4.7317 3.0965 3.0169 2.8931 3.3959 3.6634 2.3669 2.5256 2.7253 4.9994 3.7922 2.3833 2.5033 1.5009 1.4357 1.4426 3.4314 2.0588 2.5640 1.4794 1.6499 1.8337 1.1907 2.7692 2.7376 2.8137 2.6489 3.9984 2.1004 2.1242 1.8177 2.8912 4.8048 1.6772 1.6957 2.2158 1.3002 1.2741 1.1190 1.1162 1.2913 1.5292 1.3318 1.3046 1.2875 1.2318 1.2310 1.2085 1.1541 1.1180 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8.158440 18.785503 0.100000e+01 0.000000 0.000000 0.135440e+09 8.131746 18.724038 0.313571e+07 6.496337 14.958368 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1032 0.5255 2.0993 2.1666 -75.4475 -98.7485 -100.4504 2.1505 0.2286 -3.7073 16.1013 -7.1997 -8.9016 2.1505 0.2286 -3.7073 -8.4204 2.5055 4.7755 8.0299 -6.1269 -24.6735 -0.1262 -4.1840 -1.6356 7.4697 -2742.0802 -1446.8760 -782.3718 76.0704 -20.4613 25.3858 -44.0600 3.3273 -2.4495 -764.1182 -636.4845 -381.5897 -1.4147 14.2658 4.8682 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