Gaussian 09 GINC-KIMIK2075 CBGUSER 000116733 EM64L-G09RevD.01 3-Oct-2017 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 301.1079609999998 0 1 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43P4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31390.inp" -scrdir="/scratch/" chk=000116733.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 000116733 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 31 16 16 16 16 16 16 14 14 14 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 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 2 3 13 16 39 14 17 21 43 21 14 15 28 12 32 33 17 19 38 12 13 22 23 14 24 25 26 17 18 27 29 30 31 34 35 36 20 21 37 40 41 42 1.6843 1.4914 1.8709 1.8545 0.9906 1.2282 1.2169 1.3748 0.995 1.2052 1.387 1.4818 1.0226 1.4875 1.0174 1.0178 1.3948 1.4739 1.0321 1.5471 1.5205 1.1138 1.1126 1.5427 1.1264 1.1075 1.1144 1.554 1.5229 1.1283 1.0988 1.098 1.099 1.0998 1.0961 1.1019 1.5269 1.5344 1.1347 1.0987 1.0981 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 13 1 21 14 14 15 12 12 32 17 17 19 12 12 12 13 13 22 9 9 9 11 11 14 1 1 1 11 11 25 4 4 8 8 8 8 17 17 18 1 1 1 29 29 30 5 5 10 15 15 15 34 34 35 10 10 10 20 20 21 19 19 19 40 40 41 6 6 7 1 1 1 1 1 1 2 6 8 8 8 9 9 9 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 3 13 16 13 16 16 39 43 15 28 28 32 33 33 19 38 38 13 22 23 22 23 23 11 14 24 14 24 24 11 25 26 25 26 26 8 12 12 17 18 27 18 27 27 29 30 31 30 31 31 10 15 15 34 35 36 35 36 36 20 21 37 21 37 37 40 41 42 41 42 42 7 19 19 110.6191 101.5337 102.7088 116.5698 117.6508 105.7311 114.4528 112.6543 120.7765 121.4386 117.5144 110.6533 111.198 107.1891 120.754 121.7345 116.9009 111.1856 108.9867 108.7136 110.76 111.1803 105.8407 113.4063 108.8975 107.9595 110.5169 109.2655 106.5362 108.2704 109.4572 110.5943 112.1383 110.5991 105.7835 120.2622 123.0196 116.6126 108.2141 110.8343 109.0469 109.6142 109.0934 109.9971 111.2382 111.721 110.9962 107.6526 107.5084 107.5247 121.8986 124.0339 114.0435 110.8206 112.1221 111.9087 107.5973 105.7469 108.3458 112.2941 108.8393 109.0218 108.8665 110.1386 107.5579 112.1932 111.4946 110.7737 107.6244 107.3926 107.1205 120.1954 111.238 128.5536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 13 16 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 13 13 13 43 43 15 15 28 28 14 14 14 28 28 28 32 32 32 33 33 33 19 19 38 38 17 17 17 38 38 38 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 9 9 11 11 24 24 8 8 18 18 27 27 8 8 8 17 17 17 27 27 27 10 10 10 21 21 21 37 37 37 10 10 20 20 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 39 39 39 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 7 19 4 12 4 12 17 18 27 17 18 27 11 14 24 11 14 24 5 15 5 15 20 21 37 20 21 37 9 14 24 9 14 24 9 14 24 1 25 26 1 25 26 1 25 26 4 8 4 8 4 8 5 10 5 10 5 10 34 35 36 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 6 7 6 7 6 7 4.8945 129.2641 -121.4865 -152.299 -29.7841 86.3785 -32.0405 90.4745 -153.363 100.7983 -136.6867 -20.5242 -28.0271 -148.3605 91.6346 -149.7422 89.9244 -30.0805 78.0222 -42.3112 -162.3161 -1.8504 179.3492 5.0405 -178.5857 178.9178 -4.7083 -86.125 153.654 32.4241 99.7642 -20.4568 -141.6867 71.2273 -165.2786 -49.9881 -47.7809 75.7133 -168.9963 2.1643 -179.5498 172.9272 -8.7869 113.3134 -126.0784 -9.0274 -57.8807 62.7275 179.7785 -164.8734 72.5241 -44.3945 -42.504 -165.1065 77.9749 72.4148 -50.1877 -167.1063 -178.8749 60.2598 -57.5554 59.7875 -61.0778 -178.893 -57.5961 -178.4614 63.7234 -145.9221 37.8133 -20.7227 163.0128 97.8712 -78.3933 -102.1805 79.5755 18.8006 -159.4434 139.2999 -38.9441 -175.0648 -54.8174 67.1676 65.5518 -174.2008 -52.2158 -54.3969 65.8505 -172.1644 59.3064 -179.8899 -60.6959 -61.2861 59.5176 178.7116 -178.9879 -58.1843 61.0097 -47.3425 133.9834 75.3538 -103.3203 -165.3225 16.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 12813 LenP2D= 38990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.49D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00159 0.00228 0.00243 0.00361 0.00431 0.00446 0.00468 0.00491 0.00551 0.00699 0.01068 0.01243 0.01308 0.01835 0.02031 0.02541 0.02838 0.02999 0.03505 0.03616 0.03664 0.03876 0.04102 0.04649 0.04755 0.04838 0.04858 0.04990 0.05102 0.05340 0.05428 0.05600 0.05670 0.05771 0.05795 0.05866 0.05894 0.05979 0.06337 0.06880 0.07313 0.08001 0.08091 0.08492 0.09789 0.11887 0.12366 0.14192 0.14861 0.15800 0.15916 0.15930 0.15950 0.15999 0.16004 0.16005 0.16012 0.16014 0.16043 0.16056 0.16076 0.16252 0.17082 0.18175 0.18827 0.18852 0.19136 0.19552 0.19984 0.20767 0.21168 0.21576 0.22112 0.22204 0.23020 0.24417 0.24910 0.25519 0.25751 0.26600 0.27164 0.27617 0.28994 0.29396 0.29925 0.30316 0.30493 0.30820 0.30907 0.31632 0.32061 0.32182 0.32327 0.32877 0.32940 0.33397 0.33475 0.33664 0.33762 0.33802 0.33816 0.33854 0.33904 0.33970 0.34131 0.35051 0.35279 0.38637 0.41064 0.43803 0.44686 0.44787 0.46855 0.48587 0.49114 0.49585 0.49848 0.50845 0.61510 0.90209 0.95532 1.01065 RFO step: Lambda=-2.56041196D-07. 1 2 3 0.00211203 0.00000250 0.00000000 0.00000161 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.32718 3.03812 3.54137 3.52290 1.87275 2.42296 2.40133 2.64566 1.88063 2.36008 2.58060 2.79300 1.95239 2.80819 1.93637 1.94196 2.60187 2.77389 1.95310 2.94354 2.91739 2.09205 2.09527 2.93297 2.09573 2.08933 2.08243 2.94832 2.89857 2.09369 2.08075 2.08242 2.08073 2.08279 2.08685 2.08526 2.94058 2.88170 2.09266 2.08659 2.08435 2.08279 1.98615 1.77707 1.76159 1.99697 2.01680 1.89679 1.95743 1.91316 2.14916 1.99621 2.13766 1.98388 1.97384 1.93599 2.09886 2.08060 2.10026 1.97901 1.88635 1.89703 1.90210 1.92541 1.87050 1.98786 1.91689 1.86878 1.94807 1.88515 1.84983 1.93941 1.85045 1.90977 1.93683 1.93574 1.88905 2.15161 2.13961 1.99185 1.92901 1.92868 1.85836 1.93686 1.87483 1.93390 1.90962 1.91777 1.89222 1.92079 1.91378 1.90942 2.15278 2.14264 1.98776 1.92100 1.92910 1.93213 1.89827 1.86633 1.91570 1.96486 1.96363 1.87859 1.90850 1.87039 1.87297 1.93280 1.92372 1.89409 1.90308 1.90577 1.90410 2.13610 1.96919 2.17738 0.01659 2.17440 -2.15505 -2.91338 -0.80725 1.22634 -0.76291 1.34321 -2.90638 1.52016 -2.65690 -0.62331 -0.81172 -2.92239 1.27480 -2.96234 1.21018 -0.87582 1.04860 -1.06208 3.13511 -0.00040 -3.10892 0.04062 -3.11662 -3.11999 0.00595 -1.41271 2.71962 0.61823 1.74942 -0.40143 -2.50283 1.54037 -2.54332 -0.54234 -0.68747 1.51202 -2.77018 0.02806 -3.11818 3.08058 -0.06565 1.40564 -2.71151 -0.65171 -1.64587 0.52016 2.57996 -2.85080 1.24941 -0.77739 -0.74016 -2.92314 1.33325 1.28436 -0.89862 -2.92542 3.05423 0.99985 -1.10054 0.95249 -1.10189 3.08091 -1.09663 3.13218 1.03179 -2.90121 0.25591 -0.67929 2.47783 1.36894 -1.75712 -1.88901 1.25719 0.25708 -2.87990 2.37349 -0.76349 -3.07795 -0.98073 1.14569 1.05895 -3.12702 -1.00059 -1.02236 1.07486 -3.08191 1.05553 -3.12027 -1.03610 -1.14066 0.96673 3.05089 3.11771 -1.05809 1.02608 -0.14867 3.02692 2.04823 -1.05937 -2.21178 0.96381 -0.00011 0.00009 0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00007 -0.00010 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00006 -0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00005 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0.00111 0.00069 0.00028 -0.00059 -0.00100 -0.00079 -0.00093 -0.00074 0.00050 0.00036 0.00056 -0.00032 -0.00028 -0.00034 -0.00022 -0.00018 -0.00024 -0.00027 -0.00023 -0.00029 0.00056 0.00048 0.00035 0.00041 0.00033 0.00020 0.00059 0.00051 0.00038 -0.00180 -0.00072 -0.00196 -0.00087 -0.00189 -0.00081 -0.00046 -0.00005 -0.00058 -0.00018 -0.00054 -0.00014 0.00051 0.00047 0.00050 0.00063 0.00059 0.00062 0.00051 0.00047 0.00050 0.00004 0.00009 -0.00007 0.00005 0.00010 -0.00006 0.00002 0.00007 -0.00009 -0.00215 -0.00192 -0.00217 -0.00194 -0.00226 -0.00203 -0.00049 0.00024 0.00022 0.00000 -0.00013 0.00004 0.00009 -0.00012 0.00001 0.00013 -0.00021 0.00005 -0.00009 0.00004 0.00002 0.00004 -0.00010 -0.00026 0.00002 0.00003 -0.00008 -0.00003 0.00001 -0.00014 -0.00002 0.00000 -0.00001 -0.00007 -0.00007 -0.00010 0.00000 0.00002 -0.00001 0.00005 0.00004 0.00000 0.00033 -0.00013 -0.00016 0.00003 -0.00002 0.00002 0.00042 0.00038 -0.00043 -0.00018 0.00014 -0.00033 0.00081 -0.00004 0.00000 -0.00025 0.00026 0.00001 0.00006 0.00026 -0.00001 -0.00022 0.00011 -0.00006 0.00017 0.00019 -0.00004 -0.00005 -0.00020 -0.00014 0.00009 -0.00001 0.00017 -0.00005 -0.00006 -0.00008 0.00015 -0.00024 -0.00002 -0.00007 0.00028 -0.00001 0.00013 -0.00013 -0.00006 -0.00001 -0.00010 0.00002 0.00010 0.00005 -0.00028 -0.00019 0.00002 0.00005 0.00021 0.00019 -0.00013 0.00010 0.00003 0.00005 0.00002 -0.00008 -0.00010 0.00004 0.00008 0.00013 0.00017 0.00010 -0.00019 -0.00050 0.00027 0.00010 -0.00018 -0.00027 0.00011 0.00015 0.00009 -0.00011 0.00020 -0.00012 -0.00401 -0.00375 -0.00412 0.00095 0.00097 0.00126 0.00162 0.00165 0.00194 0.00136 0.00139 0.00168 0.00188 0.00211 0.00198 0.00158 0.00182 0.00169 0.00202 0.00226 0.00213 -0.00004 0.00071 0.00004 -0.00102 0.00011 -0.00095 -0.00031 -0.00028 -0.00028 -0.00037 -0.00035 -0.00034 0.00173 0.00192 0.00188 0.00130 0.00149 0.00146 0.00025 0.00041 -0.00125 -0.00109 -0.00309 -0.00311 -0.00262 -0.00156 -0.00158 -0.00108 -0.00032 -0.00047 -0.00046 -0.00030 -0.00045 -0.00044 -0.00036 -0.00050 -0.00049 0.00101 0.00089 0.00060 0.00088 0.00075 0.00046 0.00118 0.00105 0.00076 -0.00093 0.00012 -0.00091 0.00013 -0.00092 0.00013 0.00113 0.00097 0.00108 0.00093 0.00122 0.00106 0.00086 0.00077 0.00083 0.00092 0.00084 0.00090 0.00076 0.00068 0.00073 0.00144 0.00153 0.00137 0.00127 0.00136 0.00119 0.00132 0.00141 0.00125 -0.00134 -0.00057 -0.00119 -0.00042 -0.00173 -0.00096 3.32670 3.03836 3.54159 3.52290 1.87261 2.42300 2.40142 2.64554 1.88064 2.36022 2.58039 2.79305 1.95230 2.80823 1.93640 1.94200 2.60177 2.77363 1.95312 2.94357 2.91731 2.09203 2.09528 2.93283 2.09571 2.08933 2.08241 2.94826 2.89850 2.09359 2.08075 2.08245 2.08073 2.08283 2.08689 2.08526 2.94091 2.88156 2.09249 2.08662 2.08433 2.08281 1.98657 1.77745 1.76116 1.99680 2.01694 1.89646 1.95823 1.91312 2.14915 1.99596 2.13791 1.98389 1.97391 1.93625 2.09885 2.08038 2.10037 1.97895 1.88651 1.89722 1.90206 1.92536 1.87029 1.98772 1.91697 1.86876 1.94824 1.88510 1.84977 1.93932 1.85061 1.90953 1.93681 1.93567 1.88933 2.15160 2.13974 1.99172 1.92895 1.92867 1.85826 1.93688 1.87493 1.93395 1.90934 1.91758 1.89224 1.92083 1.91399 1.90961 2.15265 2.14274 1.98779 1.92105 1.92912 1.93205 1.89817 1.86637 1.91577 1.96499 1.96381 1.87869 1.90831 1.86990 1.87323 1.93290 1.92354 1.89382 1.90319 1.90592 1.90418 2.13599 1.96939 2.17726 0.01258 2.17065 -2.15917 -2.91243 -0.80628 1.22761 -0.76129 1.34486 -2.90444 1.52152 -2.65552 -0.62163 -0.80984 -2.92028 1.27678 -2.96075 1.21200 -0.87413 1.05062 -1.05982 3.13724 -0.00044 -3.10821 0.04065 -3.11764 -3.11989 0.00500 -1.41302 2.71934 0.61795 1.74904 -0.40178 -2.50318 1.54210 -2.54140 -0.54046 -0.68617 1.51351 -2.76873 0.02831 -3.11777 3.07934 -0.06674 1.40255 -2.71462 -0.65433 -1.64743 0.51859 2.57888 -2.85112 1.24894 -0.77785 -0.74046 -2.92359 1.33281 1.28400 -0.89912 -2.92591 3.05524 1.00074 -1.09994 0.95337 -1.10114 3.08137 -1.09545 3.13323 1.03255 -2.90213 0.25603 -0.68020 2.47796 1.36802 -1.75700 -1.88789 1.25816 0.25817 -2.87896 2.37471 -0.76242 -3.07709 -0.97996 1.14652 1.05988 -3.12617 -0.99970 -1.02160 1.07553 -3.08117 1.05698 -3.11874 -1.03473 -1.13939 0.96808 3.05209 3.11903 -1.05668 1.02732 -0.15001 3.02635 2.04704 -1.05979 -2.21351 0.96285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000020 0.009035 0.002112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.666603e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 2 3 13 16 39 14 17 21 43 21 14 15 28 12 32 33 17 19 38 12 13 22 23 14 24 25 26 17 18 27 29 30 31 34 35 36 20 21 37 40 41 42 1.7607 1.6077 1.874 1.8642 0.991 1.2822 1.2707 1.4 0.9952 1.2489 1.3656 1.478 1.0332 1.486 1.0247 1.0276 1.3768 1.4679 1.0335 1.5577 1.5438 1.1071 1.1088 1.5521 1.109 1.1056 1.102 1.5602 1.5339 1.1079 1.1011 1.102 1.1011 1.1022 1.1043 1.1035 1.5561 1.5249 1.1074 1.1042 1.103 1.1022 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 13 1 21 14 14 15 12 12 32 17 17 19 12 12 12 13 13 22 9 9 9 11 11 14 1 1 1 11 11 25 4 4 8 8 8 8 17 17 18 1 1 1 29 29 30 5 5 10 15 15 15 34 34 35 10 10 10 20 20 21 19 19 19 40 40 41 6 6 7 1 1 1 1 1 1 2 6 8 8 8 9 9 9 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 3 13 16 13 16 16 39 43 15 28 28 32 33 33 19 38 38 13 22 23 22 23 23 11 14 24 14 24 24 11 25 26 25 26 26 8 12 12 17 18 27 18 27 27 29 30 31 30 31 31 10 15 15 34 35 36 35 36 36 20 21 37 21 37 37 40 41 42 41 42 42 7 19 19 113.7978 101.8187 100.9315 114.4182 115.5541 108.6783 112.1523 109.6163 123.1376 114.3743 122.4787 113.6681 113.0929 110.9238 120.2558 119.2096 120.336 113.389 108.0796 108.692 108.9825 110.3178 107.1716 113.8961 109.8295 107.0729 111.6162 108.011 105.9874 111.1197 106.0232 109.4217 110.9721 110.91 108.2347 123.2781 122.5909 114.1247 110.5239 110.5054 106.4763 110.9742 107.4199 110.8041 109.4129 109.8802 108.4163 110.053 109.6515 109.4017 123.3451 122.7643 113.89 110.0654 110.5292 110.7032 108.763 106.9328 109.7613 112.578 112.5079 107.6355 109.3488 107.1657 107.313 110.7411 110.2209 108.5234 109.0383 109.1924 109.0968 122.3895 112.8261 124.7547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 13 16 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 13 13 13 43 43 15 15 28 28 14 14 14 28 28 28 32 32 32 33 33 33 19 19 38 38 17 17 17 38 38 38 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 9 9 11 11 24 24 8 8 18 18 27 27 8 8 8 17 17 17 27 27 27 10 10 10 21 21 21 37 37 37 10 10 20 20 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 2 2 2 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 39 39 39 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 7 19 4 12 4 12 17 18 27 17 18 27 11 14 24 11 14 24 5 15 5 15 20 21 37 20 21 37 9 14 24 9 14 24 9 14 24 1 25 26 1 25 26 1 25 26 4 8 4 8 4 8 5 10 5 10 5 10 34 35 36 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 6 7 6 7 6 0.9506 124.5838 -123.4751 -166.9243 -46.2523 70.2643 -43.7117 76.9604 -166.523 87.0985 -152.2294 -35.7128 -46.5081 -167.4407 73.0404 -169.7295 69.3379 -50.181 60.0801 -60.8525 179.6286 -0.0229 -178.1277 2.3271 -178.5695 -178.7625 0.3409 -80.9423 155.8229 35.4217 100.2342 -23.0005 -143.4017 88.2569 -145.7214 -31.074 -39.389 86.6326 -158.7199 1.6077 -178.6583 176.5044 -3.7617 80.5373 -155.358 -37.3402 -94.3015 29.8032 147.821 -163.3386 71.5858 -44.5412 -42.4078 -167.4834 76.3895 73.5884 -51.4872 -167.6143 174.9944 57.2872 -63.0562 54.5738 -63.1334 176.5232 -62.8323 179.4605 59.1171 -166.2269 14.6628 -38.9204 141.9692 78.4346 -100.6758 -108.2325 72.0317 14.7299 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.1079609999998 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5.702418 5.453163 7.094951 6.767764 8.076310 2.825023 3.596943 2.289527 4.292276 4.866323 5.510996 2.831785 7.198377 6.401320 7.635225 0.000000 5.390200 6.864718 5.400976 4.072122 6.278797 7.708938 9.338450 3.036000 1.027640 5.972054 2.681717 2.112406 4.193263 2.949272 4.367788 6.073310 5.513615 4.734297 7.233495 7.268886 8.148599 2.694758 2.680987 2.964785 4.616376 4.628894 4.715263 2.492894 6.546770 5.474425 6.946034 1.690603 0.000000 9.264553 10.313823 10.088940 4.961562 2.880265 6.185869 7.236637 3.428164 5.729189 3.985752 6.925148 5.849182 7.723021 4.603068 2.174286 9.163109 2.796409 1.102163 5.086135 5.986339 6.178024 7.725827 6.620189 6.412309 8.208195 7.224219 2.518295 3.745483 8.974072 8.504849 10.197782 6.548277 5.799621 0.000000 8.269171 9.533865 8.882473 4.527402 3.928962 6.816303 8.199709 2.709384 4.441570 4.615700 5.787557 4.820296 6.841059 3.870690 2.181799 8.225637 3.514695 1.104313 5.944733 6.645002 7.027609 6.453531 5.384171 5.578891 7.412828 6.542270 2.545650 2.751623 8.236900 7.465363 9.219174 5.292903 4.291417 1.793673 0.000000 8.984971 10.078447 9.622362 4.904057 2.668612 6.663623 7.585439 2.786599 4.641956 4.119516 6.368138 5.066236 7.331078 4.147199 2.183370 9.221993 2.779706 1.103472 5.185191 5.636872 6.515732 7.005382 6.263953 5.511284 7.662058 7.043038 3.105339 2.647008 9.171971 8.604996 10.273095 5.291932 4.840338 1.772246 1.805870 0.000000 9.315824 9.554894 10.525676 4.970693 2.514338 3.187914 2.742192 4.924143 7.210981 2.089472 7.657056 6.545665 7.604405 5.281361 4.106834 9.558077 2.601536 4.990204 1.107386 2.159829 2.134663 8.593265 7.895128 6.369911 7.592185 6.853246 4.352531 5.599456 8.988964 9.436992 10.627299 7.781210 7.869295 4.869513 6.016107 5.102438 0.000000 6.474608 6.922288 7.710968 2.036323 3.241496 2.296218 3.934039 2.897915 5.059595 1.033536 4.906726 4.084374 4.830937 2.691709 2.568281 6.619882 2.086337 4.050506 2.180676 3.121973 2.687581 5.938123 5.037094 4.161051 5.059183 4.018435 2.391757 3.852608 6.124078 6.457228 7.702139 5.802073 5.591679 4.366541 4.701527 4.561270 2.985030 0.000000 2.323343 0.991015 2.837579 6.291077 10.614741 8.084914 9.745684 8.061380 7.160989 8.704329 4.801126 6.005649 3.529811 6.709730 9.091682 3.497965 9.487826 10.398281 9.290297 9.181812 9.023912 4.780968 5.273593 5.832761 3.366045 3.978491 8.793977 8.420722 3.710520 4.462448 3.552986 7.269588 7.388953 11.173535 10.335885 10.847206 10.380341 7.805776 0.000000 7.511049 7.509310 8.594634 4.192549 4.054425 3.461764 3.416688 4.628136 5.946927 2.797793 6.088450 5.055772 5.775287 4.389189 4.767199 8.273505 3.670709 6.032372 2.203994 1.104174 2.812726 6.846515 6.715948 4.420039 5.374740 5.270921 5.145118 5.134913 7.829176 8.396347 9.302654 6.234590 6.834412 6.458061 6.854064 6.008490 3.088876 3.063740 8.170575 0.000000 9.246339 9.172038 10.376099 5.662040 4.139432 3.934233 2.777597 5.859665 7.478422 3.459454 7.818954 6.716815 7.531028 5.891269 5.625909 9.893788 4.202614 6.682034 2.196468 1.102990 2.723197 8.601004 8.374760 6.138337 7.159005 6.949067 6.030701 6.358823 9.360952 9.998154 10.923677 7.773465 8.347535 6.866101 7.656368 6.571202 2.498550 4.070387 9.842506 1.797316 0.000000 8.741999 8.991544 9.712890 4.879650 2.816966 4.391188 4.046181 4.462415 6.051968 2.754198 6.855774 5.544549 6.906366 4.758088 4.329147 9.448984 2.995526 5.241984 2.173914 1.102166 3.460120 7.580583 7.384164 5.049401 6.614880 6.456514 4.984877 4.798913 9.077413 9.395195 10.522085 6.337790 6.914566 5.574200 6.201449 4.977009 2.460142 3.507079 9.669920 1.798366 1.796333 0.000000 7.506173 7.249605 9.030107 4.489248 5.770258 0.995188 2.405982 6.108815 7.982912 3.632073 7.082444 6.730330 6.327918 5.582838 5.693006 7.378163 4.952099 7.064791 3.301032 4.249819 1.971285 8.118955 7.238236 6.604414 6.424321 5.301172 5.220916 7.068977 6.492587 7.576404 8.280310 8.647692 8.516961 7.084462 7.721668 7.638279 3.969131 3.248768 8.123674 4.155786 4.509212 5.223271 0.000000 0.3473668 0.1268890 0.1025202 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= 251 251 251 251 251 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 12673 LenP2D= 38476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.69D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1387.09752064686 -1386.86705159582 0.230469051038 -1387.54787678672 -0.680825190902 -1387.60519019862 -0.057313411896 -1387.85050488876 -0.245314690148 -1387.86691788184 -0.016412993072 -1387.87132689584 -0.004409014005 -1387.87200395868 -0.000677062838 -1387.87202413789 -0.000020179215 -1387.87200653631 0.000017601588 -1387.87200567244 0.000000863870 -1387.87200764011 -0.000001967680 -1387.87200838033 -0.000000740215 -1387.87200841352 -0.000000033194 -1387.87200841552 -0.000000001995 -1387.87200841579 -0.000000000273 -1387.87200841577 0.000000000021 -1387.87200842 17 1.383127260206e+03 -7.139228813031e+03 2.429674252526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. -1.03569048e+00 2.26974746e-01 -1.61831403e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 15 8 8 8 8 8 8 7 7 7 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 1 1 0.109489895 -0.020497846 -0.009948226 0.001971923 -0.034690744 0.011324634 -0.111515747 0.045837107 0.002129442 0.015202672 -0.040510782 -0.054812239 0.046502488 0.024820107 0.049283571 -0.027672421 -0.003376620 -0.015296893 0.070454602 -0.008519016 -0.000126517 -0.004515838 0.001354149 -0.005649941 0.005478987 -0.005261566 0.005926157 -0.000762553 -0.002506612 0.003455239 -0.001625887 0.010082672 0.003788914 -0.000787456 0.005531513 0.004714036 0.007650197 -0.009362277 -0.001712595 -0.002198926 0.038989022 0.052252544 -0.001242053 -0.003451410 -0.007343659 0.002479994 -0.001424884 -0.011536942 -0.038367802 -0.028883138 -0.051463898 0.003859654 0.007460626 0.002837797 0.013247790 0.009920968 0.000441178 -0.005799825 -0.007565753 0.008759859 -0.041932632 0.011024556 0.010953682 0.004253450 -0.001765324 -0.000776188 0.001402159 -0.001609683 0.001898194 -0.003494849 0.006082167 -0.007334106 -0.005468301 -0.000121228 -0.001097248 -0.009456283 0.000550277 -0.001929764 -0.001131061 -0.000822587 0.014138904 -0.007502535 -0.001677040 0.000219881 0.000973830 -0.001893520 0.004689267 0.000437503 0.004616315 0.002416531 -0.004673392 -0.000691471 0.000944646 -0.004510706 -0.000198286 0.010743040 0.000116388 0.007177284 -0.010198843 0.001830390 -0.001096393 -0.002019971 -0.005437141 0.001664991 -0.002674491 -0.000152963 -0.002064057 0.002236835 -0.014494901 -0.005407052 -0.012058285 0.000860062 0.006972034 0.000855607 0.002560701 0.000276576 -0.000711923 -0.001967957 -0.000527318 -0.004142723 0.004171765 -0.002631279 0.000390942 -0.000546977 0.003380817 0.002620269 0.002313755 0.000814706 0.003813282 0.111515747 0.021279429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1387.90858070974 -1387.90868815290 -0.000107443163 -1387.90868635733 0.000001795574 -1387.90868923503 -0.000002877705 -1387.90895981923 -0.000270584199 -1387.90896086023 -0.000001040999 -1387.90896016224 0.000000697990 -1387.90896112193 -0.000000959688 -1387.90896116355 -0.000000041626 -1387.90896116420 -0.000000000648 -1387.90896116428 -0.000000000075 -1387.90896116431 -0.000000000034 -1387.90896116 12 1.382063508886e+03 -7.078463884703e+03 2.399994627500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.458257 -18.822558 -18.776351 -18.775462 -18.749075 -18.734764 -18.722800 -14.036334 -14.021507 -14.014674 -10.047603 -10.011059 -9.998763 -9.967461 -9.963995 -9.958602 -9.924138 -9.917292 -9.913673 -9.896982 -9.896519 -6.431593 -4.649524 -4.647023 -4.645612 -1.028030 -0.960569 -0.947539 -0.945925 -0.933380 -0.863133 -0.857144 -0.847780 -0.835183 -0.732051 -0.724293 -0.701287 -0.682377 -0.645476 -0.623608 -0.601511 -0.581380 -0.553467 -0.538421 -0.527031 -0.524152 -0.498911 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1.09127 0.42963 0.39472 0.32175 1.13255 0.85914 0.97838 0.85213 1.06686 1.10600 1.20063 0.29428 0.31077 0.42572 1.15919 0.83105 0.82831 0.71854 1.00627 1.03231 1.06722 0.21192 0.21451 0.28895 1.15931 0.83115 0.82874 0.78473 1.14194 0.97937 0.95623 0.48572 0.26347 0.20441 1.15916 0.83109 0.82357 0.73867 1.03000 0.97256 1.11293 0.24915 0.10815 0.37825 1.17431 0.81422 0.72369 0.63139 0.89135 0.85791 0.90529 0.14914 0.08070 0.14066 1.17437 0.81404 0.72758 0.60603 0.86590 0.83487 0.88568 0.09261 0.06059 0.15994 1.17422 0.81420 0.70619 0.79947 0.90478 0.87421 0.92121 0.19528 0.11114 0.26910 1.17456 0.81408 0.79043 0.25275 0.86253 0.81518 0.79894 0.07532 0.08854 0.09356 1.17433 0.81407 0.72872 0.61428 0.78818 0.89853 0.91588 0.03345 0.07846 0.15546 1.17416 0.81438 0.71551 0.80362 0.94912 0.93870 0.86822 0.22608 0.21863 0.17595 1.17456 0.81410 0.78915 0.24775 0.84884 0.84927 0.77778 0.07910 0.05674 0.11735 1.17421 0.81432 0.72373 0.70875 0.93332 0.84791 0.93945 0.22002 0.13093 0.23359 1.17431 0.81416 0.73545 0.57231 0.88025 0.85934 0.87587 0.11232 0.05157 0.03865 1.17425 0.81433 0.72724 0.69631 0.93270 0.93186 0.84291 0.21588 0.21174 0.13068 1.17469 0.81388 0.81127 0.24851 0.77763 0.85484 0.78635 0.10853 0.13769 0.12585 0.50847 0.23500 0.51165 0.27715 0.51175 0.24465 0.50524 0.22560 0.49839 0.17699 0.51028 0.22714 0.47032 0.16357 0.50018 0.23588 0.50170 0.24619 0.50085 0.22659 0.49863 0.20425 0.49809 0.21376 0.50791 0.25136 0.50967 0.27439 0.50676 0.25351 0.50368 0.21330 0.46727 0.13530 0.47187 0.14389 0.50932 0.27623 0.50756 0.24838 0.50795 0.23383 0.47043 0.14103 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P O O O O O O N N N 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 H H 1.152383 -0.694894 -0.665280 -0.324145 -0.272705 -0.422206 -0.226465 -0.358247 -0.635060 -0.403529 -0.368653 -0.221603 -0.769789 0.234115 -0.201357 -0.884363 0.245359 -0.726232 -0.114235 -0.677895 0.160754 0.256528 0.211199 0.243594 0.269157 0.324618 0.262582 0.366108 0.263947 0.252109 0.272562 0.297125 0.288149 0.240734 0.215945 0.239732 0.283021 0.397432 0.384236 0.214451 0.244057 0.258221 0.388540 0.00000 -1.09621911e+00 6.52271107e-01 -1.84648123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7863 1.6579 -0.4693 3.2760 -175.6176 -129.7730 -121.4662 -8.6875 -8.1536 -0.3706 -33.3320 12.5126 20.8194 -8.6875 -8.1536 -0.3706 150.4806 69.9320 42.6370 -44.8721 61.8135 -8.0901 -1.8864 0.2202 4.6805 -20.3297 -10743.0693 -3183.3162 -1204.1340 -750.6857 -710.7381 -604.3524 -517.0293 -641.8108 -427.2407 -2007.4213 -1455.2845 -742.7060 -146.7019 -320.6967 -311.3433 0 -1387.9089612 8.006E-9 3.677E-5 -24.7815465,9.3028236,15.4787229,-6.4589676,-6.062008,-0.2755595 C01 [X(C11H22N3O6P1)] -1.0962191 0.6522711 -0.1846481 @ 0.000105977 -0.000150371 -0.000003488 -0.000113492 0.000104953 -0.000088571 -0.000082894 0.000034133 0.000020532 0.000026043 -0.000008857 0.000001603 0.000017259 -0.000002342 0.000028127 0.000031879 -0.000009949 0.000014761 0.000051246 -0.000052971 0.000011146 -0.000017611 -0.000054482 -0.000018755 -0.000011072 -0.000010052 0.000000046 0.000116160 0.000037892 0.000004419 0.000004644 0.000007040 0.000013825 0.000063564 -0.000002627 0.000009684 0.000012939 0.000005976 0.000020188 -0.000014489 0.000109675 0.000007324 0.000018959 -0.000021814 -0.000016949 0.000014859 -0.000012965 -0.000036552 -0.000046943 -0.000043360 -0.000014084 -0.000009633 -0.000012805 0.000017437 -0.000002721 0.000026873 -0.000085284 0.000009535 -0.000026517 0.000048754 -0.000099697 0.000074856 -0.000027233 -0.000000731 -0.000002507 -0.000011328 -0.000017641 -0.000006703 -0.000006237 -0.000008250 0.000001990 0.000000355 -0.000017385 0.000002833 0.000006065 -0.000015794 0.000020898 -0.000013875 -0.000002222 0.000011373 0.000020969 -0.000018080 -0.000036081 -0.000013724 0.000010089 -0.000002354 0.000018773 0.000007771 0.000008794 0.000010029 -0.000007959 0.000004437 0.000008344 0.000009508 -0.000013086 0.000020902 -0.000010614 0.000014346 -0.000020456 0.000002838 0.000010545 -0.000011681 -0.000005998 0.000005202 -0.000007786 0.000007358 -0.000012911 0.000005760 -0.000047771 -0.000008235 0.000023408 -0.000035456 0.000009598 0.000029152 0.000074507 0.000000164 0.000045429 -0.000009656 -0.000004059 -0.000002104 0.000006132 0.000001762 -0.000006390 0.000002145 0.000011885 -0.000005706 0.000002692 -0.000010177 0.000003171 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43P4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000116733 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C11H22N3O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.1079609999998 0 1 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43P4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32549.inp" -scrdir="/scratch/" chk=000116733-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 000116733 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 31 16 16 16 16 16 16 14 14 14 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 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000205 0.000056 0.111232 0.026217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.795135e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1908.4967774145 262 604 262 86 86 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43P4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.760669 0.000000 1.607704 2.822952 0.000000 4.642007 5.414262 5.786011 0.000000 9.139776 9.808677 10.087404 4.613456 0.000000 7.260312 7.198113 8.719418 3.757147 4.810816 0.000000 9.210671 8.955805 10.614313 5.710886 5.155864 2.322294 0.000000 6.238506 7.294873 6.969083 2.330302 3.410927 5.184595 6.650006 0.000000 5.346227 6.637884 5.485703 3.687740 5.731943 7.156616 8.639085 2.640277 0.000000 7.403642 7.850129 8.575716 2.911851 2.331076 2.638112 3.672835 3.061693 5.381840 0.000000 2.824921 4.203314 3.278350 2.960156 6.889681 6.486346 8.334576 3.701026 2.551443 5.644430 0.000000 4.257954 5.390093 4.751064 2.489307 5.548747 5.977386 7.589377 2.450778 1.486030 4.609478 1.557655 0.000000 1.874011 2.821959 2.930464 3.023505 7.347752 5.903478 7.759839 4.549044 3.902427 5.689025 1.543816 2.592080 0.000000 4.934222 5.932474 5.775532 1.282174 4.350456 4.759931 6.463191 1.365597 2.486352 3.247062 2.572233 1.552060 3.212180 0.000000 7.288606 8.249957 8.176188 2.882223 2.488938 4.746528 6.104794 1.477991 4.088410 2.463700 4.976658 3.863620 5.647758 2.501195 0.000000 1.864237 2.796465 2.940376 4.845676 9.441455 7.230885 9.396729 6.611424 6.224355 7.624586 3.754994 5.150828 3.037264 5.391880 7.391621 0.000000 7.965634 8.651874 8.974626 3.379722 1.270730 3.966222 4.839880 2.497109 4.999403 1.376850 5.821489 4.599960 6.214250 3.255407 1.560186 8.193928 0.000000 8.468780 9.578856 9.201078 4.315964 2.838245 6.125665 7.301275 2.474961 4.645661 3.772437 5.996280 4.861760 6.896957 3.741203 1.533857 8.514151 2.549530 0.000000 8.293807 8.476288 9.520987 4.113196 2.822695 2.437600 2.461001 4.405749 6.536949 1.467877 6.754628 5.720220 6.591941 4.516949 3.848665 8.607744 2.467191 5.004793 0.000000 8.396786 8.479074 9.497836 4.642876 3.358889 3.498111 3.051194 4.760813 6.420629 2.515954 6.811770 5.669749 6.630401 4.805680 4.592816 9.030569 3.244913 5.710438 1.556087 0.000000 8.263214 8.191765 9.641926 4.508873 4.252370 1.400021 1.248902 5.440322 7.488563 2.488744 7.215217 6.449777 6.748523 5.256513 4.910577 8.428107 3.739240 6.171842 1.524928 2.513802 0.000000 2.946585 4.387713 2.823174 4.039700 7.709802 7.530447 9.301075 4.482467 2.666064 6.619305 1.107066 2.173062 2.172749 3.502861 5.850109 4.146230 6.717992 6.738132 7.694341 7.611206 8.206839 0.000000 3.042747 4.607386 3.517238 3.018957 7.022078 6.652460 8.660771 3.725583 2.909930 5.817994 1.108772 2.182352 2.191225 2.733452 4.844490 3.414218 5.906096 5.748159 7.058878 7.336028 7.492329 1.783189 0.000000 4.458730 5.292935 4.964414 2.887008 5.602299 5.872804 7.250987 3.002941 2.099017 4.604476 2.173581 1.109011 2.703157 2.141718 4.357373 5.618470 4.747336 5.445360 5.483398 5.157586 6.203060 2.594920 3.077072 0.000000 2.424492 2.831450 3.264588 3.519259 7.465336 6.012925 7.624324 4.914468 4.121307 5.824872 2.197182 2.838520 1.105626 3.618820 6.066384 3.908551 6.419104 7.355747 6.540570 6.332517 6.704830 2.544259 3.114037 2.497541 0.000000 2.469745 3.099334 3.823792 2.322214 6.815374 4.911032 6.878777 4.285779 4.315034 4.954953 2.193641 2.881015 1.101972 2.928822 5.154356 3.044622 5.623637 6.508586 5.840741 6.064103 5.860676 3.095819 2.536572 3.039495 1.788640 0.000000 6.951065 7.897320 7.957078 2.578846 3.246289 4.356612 6.012266 2.083466 4.566160 2.603728 4.928811 4.112567 5.456924 2.627060 1.107932 6.799496 2.167182 2.188014 4.035336 5.028570 4.794498 5.899263 4.626682 4.716851 6.020612 4.822776 0.000000 6.582174 7.733057 7.095203 3.206127 3.799790 6.134824 7.462121 1.033162 2.073363 3.900288 3.846298 2.472490 4.921519 2.024057 2.211752 7.114383 3.162659 2.669042 5.139686 5.276162 6.287678 4.406814 3.943813 3.000039 5.209075 4.872093 2.980555 0.000000 2.460139 2.858381 3.833349 4.568442 9.121990 6.443923 8.614682 6.581757 6.594907 7.152906 4.168436 5.375709 3.225213 5.351349 7.199570 1.101084 7.859389 8.416541 8.042031 8.555198 7.703775 4.765752 3.879979 5.773953 4.037133 2.866339 6.524567 7.218524 0.000000 2.467163 3.765524 3.273581 4.605409 9.080438 7.326821 9.560585 6.125285 5.773428 7.433558 3.505981 4.859079 3.239467 5.030965 6.871529 1.101971 7.841727 7.860852 8.554122 9.067557 8.508709 3.932716 2.865408 5.522240 4.265579 3.240774 6.255513 6.593945 1.805220 0.000000 2.446365 3.083542 3.113998 5.946486 10.540440 8.205969 10.358526 7.683097 7.155122 8.712403 4.688410 6.150461 3.982591 6.474001 8.469133 1.101076 9.291462 9.556217 9.671622 10.084250 9.430952 4.910342 4.345621 6.597697 4.750654 4.088148 7.857971 8.151932 1.800054 1.798007 0.000000 5.653036 6.866866 5.585028 4.505753 6.320759 7.832039 9.170701 3.504146 1.024684 6.066121 3.036475 2.116793 4.289726 3.339474 4.946891 6.762574 5.702418 5.453162 7.094952 6.767764 8.076311 2.825023 3.596944 2.289527 4.292277 4.866323 5.510996 2.831785 7.198378 6.401320 7.635225 0.000000 5.390200 6.864718 5.400976 4.072122 6.278797 7.708939 9.338450 3.036000 1.027641 5.972054 2.681717 2.112407 4.193264 2.949272 4.367789 6.073310 5.513616 4.734298 7.233496 7.268886 8.148600 2.694759 2.680988 2.964785 4.616376 4.628894 4.715263 2.492895 6.546770 5.474425 6.946034 1.690602 0.000000 9.264554 10.313824 10.088940 4.961562 2.880265 6.185869 7.236637 3.428164 5.729190 3.985753 6.925148 5.849182 7.723022 4.603069 2.174286 9.163109 2.796409 1.102163 5.086136 5.986340 6.178025 7.725828 6.620190 6.412309 8.208195 7.224219 2.518295 3.745484 8.974072 8.504850 10.197782 6.548277 5.799622 0.000000 8.269172 9.533866 8.882473 4.527402 3.928962 6.816303 8.199709 2.709384 4.441571 4.615700 5.787558 4.820296 6.841060 3.870690 2.181799 8.225637 3.514695 1.104313 5.944734 6.645002 7.027610 6.453531 5.384172 5.578891 7.412828 6.542270 2.545650 2.751623 8.236900 7.465363 9.219174 5.292903 4.291418 1.793673 0.000000 8.984971 10.078447 9.622361 4.904056 2.668612 6.663623 7.585439 2.786599 4.641956 4.119516 6.368138 5.066236 7.331079 4.147199 2.183370 9.221993 2.779705 1.103472 5.185192 5.636872 6.515733 7.005383 6.263954 5.511284 7.662058 7.043037 3.105339 2.647008 9.171970 8.604996 10.273095 5.291931 4.840339 1.772246 1.805871 0.000000 9.315824 9.554894 10.525675 4.970692 2.514338 3.187914 2.742192 4.924143 7.210981 2.089472 7.657056 6.545664 7.604405 5.281361 4.106833 9.558077 2.601536 4.990203 1.107385 2.159829 2.134663 8.593265 7.895128 6.369911 7.592184 6.853246 4.352531 5.599456 8.988964 9.436992 10.627299 7.781210 7.869295 4.869513 6.016107 5.102437 0.000000 6.474608 6.922288 7.710968 2.036323 3.241495 2.296218 3.934039 2.897915 5.059595 1.033536 4.906726 4.084373 4.830937 2.691709 2.568281 6.619882 2.086337 4.050506 2.180676 3.121973 2.687582 5.938123 5.037094 4.161051 5.059182 4.018435 2.391757 3.852608 6.124078 6.457229 7.702139 5.802073 5.591680 4.366541 4.701527 4.561270 2.985029 0.000000 2.323343 0.991015 2.837579 6.291078 10.614741 8.084915 9.745684 8.061380 7.160989 8.704329 4.801126 6.005649 3.529810 6.709730 9.091682 3.497965 9.487826 10.398281 9.290298 9.181812 9.023912 4.780968 5.273593 5.832761 3.366045 3.978491 8.793977 8.420722 3.710521 4.462448 3.552987 7.269588 7.388952 11.173535 10.335885 10.847206 10.380341 7.805776 0.000000 7.511049 7.509310 8.594634 4.192548 4.054424 3.461763 3.416688 4.628136 5.946927 2.797793 6.088450 5.055771 5.775287 4.389190 4.767199 8.273505 3.670709 6.032372 2.203993 1.104174 2.812725 6.846515 6.715949 4.420040 5.374740 5.270920 5.145118 5.134914 7.829176 8.396348 9.302654 6.234590 6.834412 6.458061 6.854064 6.008490 3.088876 3.063739 8.170575 0.000000 9.246339 9.172038 10.376099 5.662039 4.139431 3.934233 2.777597 5.859665 7.478422 3.459453 7.818953 6.716814 7.531028 5.891269 5.625909 9.893787 4.202614 6.682034 2.196468 1.102990 2.723197 8.601004 8.374760 6.138337 7.159004 6.949066 6.030700 6.358823 9.360952 9.998154 10.923677 7.773464 8.347535 6.866101 7.656368 6.571201 2.498550 4.070387 9.842506 1.797315 0.000000 8.741999 8.991544 9.712890 4.879649 2.816966 4.391187 4.046181 4.462415 6.051968 2.754197 6.855773 5.544548 6.906366 4.758089 4.329147 9.448983 2.995526 5.241984 2.173914 1.102166 3.460120 7.580583 7.384164 5.049401 6.614880 6.456513 4.984877 4.798913 9.077413 9.395195 10.522085 6.337790 6.914567 5.574201 6.201449 4.977008 2.460141 3.507078 9.669920 1.798365 1.796332 0.000000 7.506173 7.249604 9.030107 4.489248 5.770257 0.995188 2.405982 6.108815 7.982912 3.632073 7.082444 6.730329 6.327918 5.582838 5.693006 7.378163 4.952099 7.064791 3.301032 4.249819 1.971284 8.118955 7.238236 6.604414 6.424320 5.301171 5.220916 7.068977 6.492587 7.576404 8.280311 8.647692 8.516961 7.084462 7.721668 7.638279 3.969131 3.248768 8.123674 4.155785 4.509211 5.223270 0.000000 C11H22N3O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43P4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3473668 0.1268890 0.1025202 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= 15225 NPrTT= 75972 LenC2= 12673 LenP2D= 38476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.69D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1387.12109834699 -1386.62945130183 0.491647045161 -1387.46216625623 -0.832714954400 -1387.58968648352 -0.127520227285 -1387.87029204740 -0.280605563887 -1387.89825929218 -0.027967244773 -1387.90771645776 -0.009457165581 -1387.90881793374 -0.001101475986 -1387.90888374619 -0.000065812443 -1387.90890106355 -0.000017317366 -1387.90885707559 0.000043987967 -1387.90885776200 -0.000000686415 -1387.90885788996 -0.000000127958 -1387.90885849495 -0.000000604993 -1387.90885865455 -0.000000159601 -1387.90885865650 -0.000000001943 -1387.90885865658 -0.000000000090 -1387.90885865668 -0.000000000091 -1387.90885865660 0.000000000077 -1387.90885866 19 1.382064032197e+03 -7.078464756443e+03 2.399995088174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 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= 720000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.60D+02 5.28D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.61D+02 3.39D+00. 129 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 2.09D-01 6.38D-02. 129 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.46D-04 9.80D-04. 84 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.43D-08 1.12D-05. 9 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.40D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 5.65D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 611 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.968 -9.482 195.926 -2.322 2.710 149.866 330.115 -9.715 350.301 -11.216 19.315 252.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4994.400S Tue Oct 3 20:32:33 2017 -76.45824 -18.82255 -18.77635 -18.77545 -18.74907 -18.73475 -18.72279 -14.03634 -14.02150 -14.01467 -10.04760 -10.01105 -9.99875 -9.96747 -9.96399 -9.95860 -9.92414 -9.91728 -9.91367 -9.89698 -9.89651 -6.43158 -4.64951 -4.64701 -4.64560 -1.02803 -0.96057 -0.94753 -0.94592 -0.93338 -0.86313 -0.85714 -0.84778 -0.83518 -0.73205 -0.72429 -0.70129 -0.68238 -0.64548 -0.62360 -0.60151 -0.58138 -0.55346 -0.53842 -0.52703 -0.52415 -0.49891 -0.48995 -0.45950 -0.45404 -0.44520 -0.44233 -0.42920 -0.42551 -0.41805 -0.40831 -0.40162 -0.39678 -0.38771 -0.38367 -0.37406 -0.36473 -0.36372 -0.35923 -0.35804 -0.35162 -0.34713 -0.34531 -0.34336 -0.33344 -0.33056 -0.32742 -0.32235 -0.31727 -0.31356 -0.29919 -0.28539 -0.26043 -0.24590 -0.24289 -0.23895 -0.22411 -0.21744 -0.21609 -0.20525 -0.20047 -0.06055 -0.04423 -0.02558 -0.01009 0.01777 0.02724 0.03401 0.04969 0.06541 0.06924 0.07784 0.08397 0.08757 0.09240 0.09990 0.10610 0.11443 0.11576 0.11792 0.12142 0.13085 0.13233 0.13420 0.14776 0.15157 0.15383 0.15939 0.16100 0.17021 0.17120 0.17462 0.17534 0.17986 0.18359 0.19339 0.19950 0.20282 0.20877 0.22321 0.22576 0.23271 0.23633 0.24567 0.25097 0.25563 0.26674 0.27062 0.27735 0.28158 0.28720 0.29195 0.29970 0.31994 0.32405 0.32963 0.33072 0.34388 0.34895 0.35901 0.36706 0.37393 0.37933 0.39418 0.39944 0.40590 0.42029 0.42414 0.43143 0.43676 0.45723 0.46750 0.47250 0.47750 0.47906 0.48848 0.49763 0.51063 0.51672 0.52853 0.53476 0.54703 0.56257 0.57315 0.58062 0.59498 0.60757 0.62364 0.63615 0.64035 0.64701 0.65686 0.69766 0.70559 0.72713 0.73673 0.74788 0.75751 0.77322 0.77911 0.78712 0.79893 0.80769 0.81956 0.82573 0.82756 0.83757 0.85929 0.86062 0.88268 0.88728 0.89274 0.89651 0.91165 0.92026 0.93311 0.93674 0.95111 0.95391 0.97584 0.98599 0.99065 1.02046 1.02488 1.03452 1.06808 1.07253 1.08428 1.08939 1.09796 1.10935 1.11507 1.11968 1.12717 1.14107 1.16263 1.19557 1.23952 1.26402 1.29461 1.31665 1.33951 1.35944 1.40630 1.45278 1.50818 1.52262 1.59442 1.62051 1.67079 1.69288 1.72992 4.69374 4.71445 4.74000 6.28720 22.37365 22.40802 22.45656 22.53788 22.55582 22.56843 22.58039 22.61567 22.62022 22.63912 22.64490 31.44733 31.50159 31.53040 41.42438 41.43919 41.51797 41.52409 41.55423 41.56602 166.65918 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P O O O O O O N N N 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 H H 1.152708 -0.694930 -0.665335 -0.324209 -0.272767 -0.422183 -0.226432 -0.358386 -0.635031 -0.403522 -0.368750 -0.221686 -0.769615 0.234380 -0.201439 -0.884416 0.245493 -0.726253 -0.114111 -0.677940 0.160652 0.256518 0.211212 0.243611 0.269089 0.324517 0.262592 0.366115 0.263936 0.252098 0.272547 0.297106 0.288136 0.240733 0.215946 0.239736 0.282982 0.397391 0.384231 0.214447 0.244051 0.258236 0.388540 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 P O O O O O O N N N C C C C C C C C C C C 1.152708 -0.310699 -0.665335 -0.324209 -0.272767 -0.033642 -0.226432 0.007729 -0.049789 -0.006131 0.098981 0.021926 -0.176010 0.234380 0.061153 -0.095835 0.245493 -0.029839 0.168872 0.038793 0.160652 0.00000 -8.96694678e-01 -8.79715431e-01 2.89229196e-01 2.06968311e+02 -9.48165933e+00 1.95926473e+02 -2.32170550e+00 2.70975627e+00 1.49865765e+02 -10.1018 -6.4102 -5.4956 0.0006 0.0008 0.0011 10.3677 15.9644 17.1951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7819 15.8555 17.1380 23.9507 28.2393 41.3936 62.5820 69.8115 78.4116 86.8195 89.8925 108.7680 129.7371 133.3939 147.3964 159.6122 192.1417 206.0272 215.4450 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