Gaussian 09 GINC-KIMIK2035 CBGUSER 000226196 EM64L-G09RevD.01 8-Dec-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 308.24819999999977 0 1 AuxInfo=1/0/N:24,25,22,23,16,18,17,19,8,10,9,11,14,15,20,21,5,6,12,13,4,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:47O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s2;s3;s12;s12;s8;s9;s10;s11;s13s14;s13s15;s16s18;s17s19;s3;s3;s4;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18425.inp" -scrdir="/scratch/" chk=000226196.chk nprocshared=4 mem=7GB #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 000226196 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 7 7 12 27 13 24 25 5 6 7 26 8 10 9 11 16 28 17 29 18 30 19 31 14 15 20 21 20 32 21 33 22 34 23 35 22 36 23 37 38 39 40 41 42 43 44 45 46 47 1.2175 1.403 1.4373 1.0207 1.4336 1.4917 1.4904 1.5167 1.5167 1.5397 1.1244 1.4037 1.4018 1.4019 1.4036 1.3975 1.0875 1.3969 1.0947 1.397 1.0947 1.3975 1.0875 1.4093 1.4043 1.4145 1.4122 1.3905 1.0882 1.3922 1.0965 1.3983 1.0886 1.3985 1.0892 1.3985 1.0892 1.3983 1.0886 1.0893 1.0889 1.088 1.088 1.1021 1.1007 1.1041 1.1043 1.1008 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 A80 A81 7 7 12 13 13 24 5 5 5 6 6 7 4 4 8 4 4 9 1 1 2 5 5 16 6 6 17 5 5 18 6 6 19 2 2 14 3 3 20 12 12 20 12 12 21 8 8 22 9 9 23 10 10 22 11 11 23 13 13 14 13 13 15 16 16 18 17 17 19 3 3 3 42 42 43 3 3 3 45 45 46 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 27 27 24 25 25 6 7 26 7 26 26 8 10 10 9 11 11 2 4 4 16 28 28 17 29 29 18 30 30 19 31 31 14 15 15 20 21 21 20 32 32 21 33 33 22 34 34 23 35 35 22 36 36 23 37 37 14 38 38 15 39 39 18 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 125.9155 118.9968 115.0866 115.2423 115.83 110.9236 110.2205 110.8523 107.8452 110.779 107.8963 109.1467 118.8398 121.4568 119.6959 121.4397 118.856 119.6969 122.5602 123.918 113.5218 120.0015 120.448 119.5493 120.0336 119.8683 120.0961 120.0342 119.869 120.0943 120.0006 120.4434 119.5544 117.5445 122.7886 119.6667 119.8416 121.4904 118.3356 120.1067 120.6674 119.2259 120.0072 120.2803 119.7122 120.2286 119.7992 119.9722 120.2626 119.7028 120.0347 120.263 119.7019 120.0351 120.2291 119.7979 119.9729 120.8432 120.1383 119.012 121.0399 120.6282 118.329 119.7764 120.1097 120.1139 119.7767 120.1126 120.1107 109.3143 113.9373 109.4757 108.5572 106.7782 108.5298 109.2791 114.1678 109.3057 108.6796 106.6686 108.4715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 27 27 7 7 27 27 24 24 25 25 13 13 13 25 25 25 13 13 13 24 24 24 6 6 7 7 26 26 5 5 7 7 26 26 5 5 6 6 26 26 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 28 28 6 6 29 29 5 5 30 30 6 6 31 31 2 2 15 15 2 2 14 14 3 3 21 21 3 3 20 20 12 12 32 32 12 12 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 12 12 12 12 13 13 13 13 24 24 24 24 24 24 25 25 25 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 1 4 1 4 14 15 14 15 20 21 20 21 42 43 44 42 43 44 45 46 47 45 46 47 8 10 8 10 8 10 9 11 9 11 9 11 1 2 1 2 1 2 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 20 32 20 32 21 33 21 33 14 38 14 38 15 39 15 39 13 38 13 38 13 39 13 39 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 41 -0.1059 179.8441 -179.6965 0.2534 -175.9894 4.2005 3.6152 -176.1949 34.3494 -152.3823 166.1752 -20.5565 -175.0505 63.3116 -58.4101 50.8455 -70.7924 167.4859 59.5746 -62.3542 175.9669 -166.6126 71.4587 -50.2203 100.4593 -78.5407 -136.5253 44.4746 -17.0963 163.9036 78.7765 -100.231 -44.2818 136.7108 -163.6995 17.293 -60.7654 119.2854 61.9266 -118.0226 -179.4101 0.6407 -179.1979 0.3933 -0.1798 179.4113 179.2601 -1.3194 0.2684 179.689 -179.2748 1.2487 -0.2755 -179.752 179.2127 -0.3317 0.1876 -179.3569 0.0078 179.9514 -179.5871 0.3566 0.1829 -179.8514 179.6582 -0.3761 -0.1855 179.8245 -179.6048 0.4052 -0.0063 -179.9247 179.5422 -0.3762 -179.9799 -0.0228 -0.1636 179.7935 -179.9422 -0.1644 0.2516 -179.9707 173.3055 -5.7601 -0.1737 -179.2393 -173.1031 6.2708 0.2633 179.6373 0.1272 179.2032 -179.8305 -0.7545 -0.3055 -179.6934 179.9155 0.5276 0.0762 -179.9538 -179.8673 0.1026 -0.0008 179.9402 -179.9665 -0.0254 0.0127 -179.9573 -179.9973 0.0327 -0.0875 179.9715 179.8308 -0.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15279 LenP2D= 46886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.41D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00259 0.00355 0.00545 0.00570 0.00592 0.01129 0.01395 0.01416 0.01446 0.01484 0.01659 0.01716 0.01787 0.01953 0.02027 0.02037 0.02059 0.02063 0.02078 0.02081 0.02083 0.02096 0.02097 0.02106 0.02108 0.02109 0.02110 0.02113 0.02114 0.02115 0.02116 0.02117 0.02118 0.02120 0.02121 0.02133 0.03503 0.06230 0.06320 0.06532 0.06907 0.06931 0.07081 0.07278 0.15399 0.15596 0.15884 0.15975 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16014 0.16031 0.16092 0.16127 0.16373 0.19447 0.19722 0.21933 0.22000 0.22005 0.22013 0.22019 0.22720 0.23122 0.23471 0.23519 0.23617 0.24239 0.24857 0.24970 0.25240 0.26024 0.27539 0.28625 0.30376 0.30717 0.31150 0.32789 0.32928 0.33250 0.33271 0.33445 0.33471 0.33592 0.33682 0.33775 0.34300 0.34533 0.34678 0.34911 0.34920 0.34975 0.34989 0.34996 0.35050 0.35054 0.35082 0.35099 0.35477 0.35569 0.37921 0.39837 0.41589 0.41597 0.41702 0.41749 0.42078 0.43020 0.43190 0.44238 0.44629 0.45300 0.45322 0.45493 0.45579 0.45669 0.45914 0.45928 0.45960 0.46088 0.46882 0.49726 0.52741 0.79038 RFO step: Lambda=-4.82224871D-08. 1 2 3 0.00129689 0.00000105 0.00000000 0.00000418 0.00000411 0.00000411 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 R43 R44 R45 R46 R47 R48 R49 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 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.40300 2.62156 2.70198 1.93182 2.64743 2.77046 2.77184 2.91274 2.91277 2.92762 2.09370 2.67972 2.68048 2.68051 2.67957 2.67048 2.07451 2.66889 2.06772 2.66903 2.06778 2.67061 2.07451 2.68041 2.68169 2.70465 2.70333 2.65482 2.07600 2.65781 2.06230 2.67065 2.07118 2.67285 2.07122 2.67278 2.07119 2.67062 2.07119 2.06584 2.06646 2.07090 2.07091 2.08156 2.09768 2.09764 2.09702 2.09705 2.08172 2.24967 2.02850 2.00501 2.09406 2.09335 2.09576 1.95889 1.94730 1.85658 1.94627 1.85658 1.89237 2.07493 2.13410 2.07385 2.13304 2.07591 2.07396 2.15563 2.13890 1.98866 2.10991 2.08747 2.08578 2.09945 2.08210 2.10128 2.09946 2.08241 2.10098 2.10983 2.08757 2.08577 2.05444 2.15970 2.06904 2.11772 2.12097 2.04449 2.11787 2.09198 2.07333 2.09823 2.08086 2.10409 2.09404 2.09212 2.09703 2.10446 2.08603 2.09269 2.10448 2.08601 2.09270 2.09403 2.09214 2.09701 2.10920 2.10431 2.06968 2.12754 2.09724 2.05841 2.08461 2.09847 2.10010 2.08464 2.09998 2.09857 1.91082 1.95343 1.95372 1.88123 1.88063 1.88115 1.95326 1.95302 1.91053 1.88064 1.88172 1.88191 -0.00017 -3.14093 -3.14143 0.00100 -3.14002 0.00186 0.00124 -3.14007 0.00338 -3.13733 3.13824 -0.00247 3.13813 1.05333 -1.06084 0.00328 -2.08151 2.08750 1.06064 -1.05225 -3.13744 -2.08770 2.08260 -0.00259 1.76173 -1.35272 -2.32249 0.84624 -0.26195 2.90678 1.34334 -1.77260 -0.85617 2.31106 -2.91616 0.25108 -1.10628 2.03448 1.09960 -2.04282 3.13796 -0.00447 -3.11076 0.02396 0.00464 3.13937 3.11433 -0.05518 -0.00014 3.11353 -3.11576 0.05462 0.00022 -3.11259 3.11246 -0.02233 -0.00437 -3.13916 -0.00387 3.13941 -3.13860 0.00468 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0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00007 0.00000 -0.00003 -0.00006 -0.00009 0.00001 -0.00001 0.00006 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 0.00003 0.00001 0.00002 -0.00005 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00034 0.00028 0.00050 0.00045 -0.00030 -0.00028 -0.00048 -0.00046 -0.00032 -0.00063 -0.00056 -0.00086 0.00034 0.00086 0.00058 0.00110 0.00002 0.00033 0.00008 0.00038 -0.00007 -0.00057 -0.00009 -0.00059 0.00003 0.00003 0.00001 0.00001 0.00004 0.00001 0.00004 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 2.40300 2.62160 2.70203 1.93181 2.64765 2.77058 2.77194 2.91278 2.91285 2.92761 2.09362 2.67973 2.68050 2.68053 2.67958 2.67051 2.07454 2.66890 2.06773 2.66904 2.06779 2.67065 2.07454 2.68041 2.68169 2.70463 2.70336 2.65487 2.07602 2.65784 2.06229 2.67067 2.07120 2.67290 2.07123 2.67283 2.07120 2.67064 2.07121 2.06583 2.06646 2.07092 2.07093 2.08156 2.09767 2.09767 2.09700 2.09705 2.08171 2.24967 2.02856 2.00495 2.09396 2.09333 2.09588 1.95887 1.94726 1.85662 1.94627 1.85658 1.89240 2.07493 2.13410 2.07384 2.13302 2.07593 2.07396 2.15561 2.13899 1.98858 2.10991 2.08748 2.08577 2.09945 2.08211 2.10126 2.09947 2.08241 2.10097 2.10983 2.08759 2.08575 2.05439 2.15968 2.06912 2.11771 2.12091 2.04456 2.11785 2.09201 2.07333 2.09818 2.08086 2.10414 2.09404 2.09211 2.09703 2.10445 2.08605 2.09269 2.10447 2.08602 2.09270 2.09402 2.09214 2.09702 2.10915 2.10430 2.06974 2.12751 2.09720 2.05848 2.08460 2.09848 2.10010 2.08463 2.09997 2.09857 1.91072 1.95333 1.95369 1.88121 1.88082 1.88122 1.95308 1.95309 1.91040 1.88072 1.88168 1.88213 0.00025 -3.14057 -3.14134 0.00102 -3.14072 0.00098 0.00087 -3.14062 0.00424 -3.13621 3.13941 -0.00104 3.13817 1.05353 -1.06064 0.00301 -2.08163 2.08739 1.05847 -1.05444 -3.13986 -2.08955 2.08073 -0.00470 1.76127 -1.35316 -2.32301 0.84575 -0.26242 2.90634 1.34255 -1.77334 -0.85689 2.31040 -2.91691 0.25038 -1.10652 2.03431 1.09930 -2.04306 3.13767 -0.00469 -3.11075 0.02396 0.00463 3.13934 3.11431 -0.05514 -0.00013 3.11360 -3.11576 0.05459 0.00016 -3.11267 3.11247 -0.02234 -0.00430 -3.13911 -0.00388 3.13942 -3.13860 0.00471 0.00489 -3.13590 3.11741 -0.02338 -0.00514 3.13607 -3.11857 0.02264 0.00341 -3.14005 3.13823 -0.00523 3.14112 -0.00004 -0.00058 3.14145 -3.14147 -0.00025 0.00024 3.14146 -3.14027 0.00143 0.00023 -3.14126 3.13993 -0.00153 -0.00058 3.14115 0.00034 -3.14135 3.14151 -0.00019 0.00035 -3.14138 -3.14087 0.00059 -0.00141 -3.14081 3.13847 -0.00094 -0.00578 3.13829 3.13500 -0.00411 0.00590 -3.13788 -3.13531 0.00409 0.00165 3.14076 -3.13807 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.009217 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.362972e-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 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 7 7 12 27 13 24 25 5 6 7 26 8 10 9 11 16 28 17 29 18 30 19 31 14 15 20 21 20 32 21 33 22 34 23 35 22 36 23 37 38 39 40 41 42 43 44 45 46 47 1.2716 1.3873 1.4298 1.0223 1.401 1.4661 1.4668 1.5414 1.5414 1.5492 1.1079 1.418 1.4184 1.4185 1.418 1.4132 1.0978 1.4123 1.0942 1.4124 1.0942 1.4132 1.0978 1.4184 1.4191 1.4312 1.4305 1.4049 1.0986 1.4065 1.0913 1.4132 1.096 1.4144 1.096 1.4144 1.096 1.4132 1.096 1.0932 1.0935 1.0959 1.0959 1.1015 1.11 1.11 1.1097 1.1097 1.1016 -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 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 A75 A76 A77 A78 A79 A80 A81 7 7 12 13 13 24 5 5 5 6 6 7 4 4 8 4 4 9 1 1 2 5 5 16 6 6 17 5 5 18 6 6 19 2 2 14 3 3 20 12 12 20 12 12 21 8 8 22 9 9 23 10 10 22 11 11 23 13 13 14 13 13 15 16 16 18 17 17 19 3 3 3 42 42 43 3 3 3 45 45 46 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 27 27 24 25 25 6 7 26 7 26 26 8 10 10 9 11 11 2 4 4 16 28 28 17 29 29 18 30 30 19 31 31 14 15 15 20 21 21 20 32 32 21 33 33 22 34 34 23 35 35 22 36 36 23 37 37 14 38 38 15 39 39 18 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 128.8967 116.2247 114.8787 119.9805 119.9401 120.0783 112.2362 111.5722 106.3743 111.5133 106.3744 108.4247 118.8845 122.275 118.8227 122.214 118.9411 118.829 123.5084 122.5499 113.9416 120.8892 119.6032 119.5065 120.2895 119.2953 120.3944 120.2903 119.3131 120.377 120.8841 119.6091 119.5056 117.711 123.7418 118.5472 121.3366 121.5228 117.1406 121.3452 119.8616 118.7932 120.2198 119.2244 120.5558 119.9794 119.8694 120.1511 120.5765 119.521 119.9025 120.5779 119.5195 119.9026 119.979 119.871 120.1499 120.8481 120.5681 118.5837 121.899 120.1628 117.9382 119.4393 120.2337 120.3269 119.4408 120.3198 120.2392 109.4818 111.9232 111.9399 107.7868 107.752 107.7821 111.9137 111.9 109.4653 107.7525 107.8145 107.8256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 27 27 7 7 27 27 24 24 25 25 13 13 13 25 25 25 13 13 13 24 24 24 6 6 7 7 26 26 5 5 7 7 26 26 5 5 6 6 26 26 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 28 28 6 6 29 29 5 5 30 30 6 6 31 31 2 2 15 15 2 2 14 14 3 3 21 21 3 3 20 20 12 12 32 32 12 12 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 12 12 12 12 13 13 13 13 24 24 24 24 24 24 25 25 25 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 1 4 1 4 14 15 14 15 20 21 20 21 42 43 44 42 43 44 45 46 47 45 46 47 8 10 8 10 8 10 9 11 9 11 9 11 1 2 1 2 1 2 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 20 32 20 32 21 33 21 33 14 38 14 38 15 39 15 39 13 38 13 38 13 39 13 39 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 -0.01 -179.9619 -179.9906 0.0575 -179.9097 0.1065 0.0712 -179.9126 0.1936 -179.7555 179.8077 -0.1414 179.8015 60.3515 -60.7814 0.188 -119.262 119.6051 60.7701 -60.2893 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:24,25,22,23,16,18,17,19,8,10,9,11,14,15,20,21,5,6,12,13,4,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:47O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s2;s3;s12;s12;s8;s9;s10;s11;s13s14;s13s15;s16s18;s17s19;s3;s3;s4;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299878 0.000000 6.551780 5.686642 0.000000 2.438237 2.462417 8.074743 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9.868486 2.733724 2.180362 3.608378 3.999057 1.097785 4.813460 3.437935 3.748295 5.736721 8.498848 6.335704 6.735226 2.174923 5.844423 3.912335 5.006220 7.702679 8.032163 3.438928 5.931992 10.535899 10.791298 2.291160 3.937249 0.000000 2.376495 4.130583 8.805084 2.798167 3.321536 2.174439 2.837780 4.640837 1.094190 3.144671 3.432271 5.071716 7.519951 6.379300 5.108707 5.553344 2.180736 4.377723 3.921494 7.470333 6.414588 5.449051 3.447179 9.962977 9.168246 3.823680 4.695200 5.176926 0.000000 2.375169 4.119582 8.789399 2.799747 2.174643 3.332080 2.832886 3.432433 3.153551 1.094221 4.656088 5.057743 7.504033 6.364197 5.094464 3.921551 4.390540 2.180643 5.571376 7.454294 6.399420 3.447137 5.466044 9.948185 9.154411 3.823571 4.684377 4.340905 2.476976 0.000000 4.948059 4.395503 9.856906 2.734959 3.618190 2.180357 3.993552 3.755212 3.437988 4.827864 1.097786 5.728989 8.488649 6.327736 6.726933 5.015948 3.912395 5.860370 2.174974 7.693365 8.022734 5.945990 3.438956 10.522388 10.778062 2.290486 3.933553 3.243927 4.340726 5.191717 0.000000 4.896136 2.648857 4.627128 4.812362 5.810986 5.815887 4.033448 6.254657 6.701727 6.690081 6.254269 2.184140 3.452587 1.098574 3.438781 7.433800 7.810544 7.798178 7.435830 2.160380 3.903502 8.136859 8.144842 4.903116 5.921092 4.309635 2.302802 5.918173 6.705883 6.691446 5.911420 0.000000 2.213155 2.756273 4.643299 4.346791 5.068942 5.069843 2.806144 6.269698 5.019195 5.012760 6.265026 2.171870 3.467566 3.427594 1.091321 7.230206 6.170413 6.166101 7.225309 3.919074 2.174788 7.189642 7.188653 5.936263 4.919231 4.891516 3.757001 6.647098 4.344926 4.332484 6.639532 4.340791 0.000000 6.463809 6.408055 11.556201 4.726080 3.452148 5.537923 5.830386 2.177387 6.414163 3.923532 5.819795 7.624871 10.237509 8.294297 8.417546 1.096022 7.387585 3.438025 6.878077 9.570024 9.675026 2.180493 7.598499 12.275899 12.363504 4.640677 6.119580 2.499697 6.575354 5.017529 5.487255 7.971502 8.188940 0.000000 4.777627 6.232556 10.673428 4.762726 5.351461 3.444322 5.104839 6.422775 2.172882 5.276393 3.910642 7.147382 9.451925 8.340111 7.190269 7.275792 1.096040 6.286712 3.436210 9.397080 8.389727 7.219120 2.178885 11.798632 10.982973 5.560920 6.642337 6.801846 2.506102 4.753423 5.008421 8.586141 6.465942 8.181203 0.000000 4.782624 6.223394 10.660220 4.763446 3.444350 5.357103 5.103635 3.910572 5.275781 2.172924 6.437266 7.135583 9.437963 8.325258 7.179672 3.436174 6.290822 1.096028 7.292894 9.381535 8.377665 2.178845 7.231612 11.787013 10.974050 5.560398 6.630834 5.008350 4.742788 2.505869 6.819325 8.570460 6.458532 4.346053 6.566365 0.000000 6.453778 6.405097 11.545325 4.726861 5.545572 3.452101 5.824791 5.821058 3.923529 6.430311 2.177469 7.619879 10.229074 8.290441 8.410400 6.882544 3.438056 7.405071 1.096028 9.564085 9.666561 7.610712 2.180472 12.262143 12.348413 4.640605 6.120602 5.480062 5.017474 6.594945 2.499780 7.970146 8.181274 7.343539 4.346075 8.202681 0.000000 6.412755 4.591251 2.727765 7.003080 7.955741 7.959903 5.910536 8.512064 8.619505 8.607365 8.509587 3.438167 2.198852 2.153678 3.920562 9.600330 9.691865 9.679272 9.599778 1.093196 3.445507 10.143893 10.150494 2.534745 4.187906 6.666921 4.603437 8.280367 8.447113 8.430636 8.271263 2.457032 5.011805 10.167337 10.318263 10.301111 10.162388 0.000000 4.686799 4.656614 2.723850 6.697182 7.435753 7.437439 5.151411 8.531809 7.387573 7.378969 8.526785 3.426246 2.194144 3.898181 2.148271 9.451435 8.426705 8.419617 9.446383 3.443334 1.093525 9.404880 9.405329 4.183238 2.531911 7.066674 5.485792 8.827952 6.723157 6.708314 8.818707 4.996749 2.473734 10.348839 8.631449 8.619992 10.339860 4.368973 0.000000 6.409157 7.136893 11.916288 5.483656 3.943223 6.215449 6.258791 3.442100 6.601725 3.448117 6.906606 8.207724 10.654646 9.145723 8.611988 2.181256 7.575737 2.183271 7.842474 10.306506 9.833270 1.095875 8.149255 12.846337 12.456493 5.875095 7.203033 4.344931 6.417329 4.352974 6.946118 9.111999 8.124759 2.515564 8.090325 2.514126 8.526333 11.066919 10.272818 0.000000 6.399931 7.140159 11.916727 5.483656 6.216800 3.943130 6.255870 6.898773 3.448018 6.612211 3.442189 8.211102 10.657056 9.151971 8.612855 7.834996 2.183229 7.584654 2.181306 10.311807 9.834162 8.149664 1.095879 12.844361 12.451453 5.875393 7.210332 6.931605 4.353002 6.435243 4.345023 9.120598 8.123225 8.513313 2.514050 8.104423 2.515626 11.074040 10.272781 9.022814 0.000000 8.761550 7.586854 2.107094 10.042368 10.920031 10.919808 8.689952 11.659843 11.264785 11.257619 11.650425 6.187612 3.389674 5.367649 5.841888 12.644119 12.273241 12.268535 12.633439 3.963938 4.577729 12.933700 12.929821 1.101516 2.578916 9.938489 7.899623 11.606103 10.866478 10.852421 11.591180 6.004629 6.748885 13.300983 12.670208 12.660598 13.284281 3.622863 4.737647 13.787637 13.782522 0.000000 7.988065 6.523676 2.144010 8.966661 9.992315 9.761006 7.728483 10.685876 10.215612 10.511540 10.340037 5.213267 2.820656 4.201020 5.187063 11.783723 11.168097 11.620514 11.287708 2.869618 4.174685 12.223461 11.680600 1.110047 3.284954 8.746909 6.698211 10.510803 9.964897 10.170773 10.216768 4.682109 6.197418 12.411090 11.652675 12.135702 11.855161 2.332827 4.674243 13.146221 12.514391 1.786777 0.000000 7.996770 6.530997 2.144195 8.974895 9.768086 10.001338 7.736803 10.356517 10.527062 10.213953 10.687282 5.219813 2.823793 4.206214 5.193169 11.304298 11.634444 11.167872 11.784743 2.873023 4.179202 11.689144 12.230522 1.110022 3.287187 8.755321 6.704982 10.239857 10.191558 9.956304 10.506952 4.686899 6.203954 11.877908 12.153660 11.646769 12.407106 2.332997 4.677669 12.523454 13.152559 1.786361 1.793589 0.000000 6.886852 6.570840 2.144259 8.770885 9.407570 9.648027 7.253643 10.369729 9.685613 9.347677 10.698788 5.213556 2.823165 5.177164 4.207417 11.194629 10.751322 10.249148 11.677116 4.178411 2.876191 11.142567 11.705381 3.286672 1.109693 9.021238 7.254822 10.626237 9.017399 8.754166 10.883729 6.188360 4.702450 12.011282 10.961151 10.401972 12.532644 4.681356 2.331414 11.924713 12.579242 3.354374 4.169649 3.767169 0.000000 6.877861 6.562949 2.144104 8.762157 9.639990 9.398703 7.244891 10.697920 9.347017 9.672452 10.351482 5.206487 2.819727 5.171257 4.200910 11.677899 10.245877 10.741070 11.175106 4.174182 2.871437 11.701786 11.130033 3.284776 1.109710 9.012122 7.247272 10.886341 8.761762 8.998407 10.602867 6.182433 4.695748 12.537791 10.404467 10.947606 11.985975 4.678554 2.329129 12.577116 11.911019 3.353262 3.761811 4.169839 1.792712 0.000000 8.209007 7.606798 2.107581 9.939871 10.739210 10.738067 8.450339 11.667027 10.827784 10.822156 11.656732 6.185046 3.389823 5.830247 5.372943 12.589127 11.807139 11.804785 12.576795 4.576596 3.966991 12.657263 12.650923 2.578933 1.101596 10.073092 8.171351 11.802245 10.260378 10.247349 11.787338 6.733223 6.020821 13.369412 12.036682 12.029690 13.351287 4.741873 3.620346 13.483318 13.475272 2.139933 3.352858 3.354869 1.786870 1.787010 0.000000 0.3500203 0.0953113 0.0844034 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= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15148 LenP2D= 46354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.11D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1034.44926036132 -1034.48297471529 -0.033714353969 -1034.71424456573 -0.231269850439 -1034.03046547235 0.683779093375 -1034.81568478911 -0.785219316757 -1034.86940266155 -0.053717872438 -1034.87160758605 -0.002204924504 -1034.87169277823 -0.000085192174 -1034.87174653060 -0.000053752379 -1034.87170485521 0.000041675391 -1034.87171258405 -0.000007728836 -1034.87170807115 0.000004512894 -1034.87171360728 -0.000005536121 -1034.87171378525 -0.000000177972 -1034.87171378680 -0.000000001556 -1034.87171378703 -0.000000000226 -1034.87171378704 -0.000000000014 -1034.87171379 17 1.030451196779e+03 -6.367589423593e+03 2.322021595494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. 8.78311502e-01 -3.54997482e-01 9.20291055e-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 44 45 46 47 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005497778 -0.001603405 -0.070683881 0.003814375 -0.000008066 -0.006864712 0.003386473 -0.023060987 -0.005180489 0.007072205 0.000237890 0.011345256 0.004666519 -0.001552418 0.005325414 0.004712433 0.001546540 0.005188065 0.002326105 0.001399378 0.076796717 -0.000077454 -0.000041695 0.002555635 0.003514151 0.003976586 -0.011209877 0.003230284 -0.004753837 -0.011067309 -0.000098361 0.000161713 0.002617649 -0.018664555 0.000668157 0.007632870 0.018002121 0.009614998 -0.002314269 -0.002612269 -0.000472628 -0.000097545 -0.008677970 0.000872289 -0.012885275 -0.005689423 0.005354092 0.007379298 -0.000362844 -0.003057419 -0.008311606 -0.000208766 0.002589746 -0.008427388 -0.005954089 -0.004551644 0.007636668 0.005155927 -0.001475014 0.005162821 0.005348447 -0.000747616 -0.003997630 -0.005375918 0.008826340 -0.002503889 -0.005848151 -0.008653102 -0.002053218 0.001536407 0.015855949 0.003230870 0.000188105 0.016075958 0.003243511 -0.001287520 -0.000291827 -0.010497609 -0.002951657 -0.000096547 -0.000354984 0.001098424 -0.002531617 0.005933504 -0.000120456 -0.000949041 0.001235041 -0.000121987 0.001045880 0.001079966 0.001203712 0.002804795 0.005751760 -0.002827382 -0.000258145 0.005716051 0.002646878 -0.000723927 0.004859715 -0.002524369 0.002831310 0.003542683 -0.000256370 -0.001702042 -0.004253315 -0.000194622 0.001461315 -0.004351966 -0.002694687 -0.002478302 0.003696112 -0.000319324 0.000067324 0.002266159 -0.000038668 -0.000345377 -0.002071303 -0.002844980 0.004569103 -0.001135427 -0.003101939 -0.004465316 -0.000873688 0.000476915 0.000547450 -0.001325058 -0.002962055 -0.006804529 -0.001195330 0.002668794 -0.001586568 -0.001122704 0.001407733 -0.001132692 -0.000480835 -0.002991557 -0.007041191 -0.000617580 0.000853589 -0.000121862 0.001681125 0.076796717 0.010341936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.88798560608 -1034.88799616196 -0.000010555884 -1034.88799600818 0.000000153783 -1034.88799621797 -0.000000209787 -1034.88799623323 -0.000000015263 -1034.88799623622 -0.000000002985 -1034.88799623624 -0.000000000025 -1034.88799623622 0.000000000026 -1034.88799624 8 1.029492446641e+03 -6.317533655489e+03 2.297632086945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.25809 0.51094 0.25543 0.51092 0.25549 0.51349 0.27136 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 44 45 46 47 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.282055 -0.445295 -0.154631 -0.567975 0.499933 0.499928 0.203286 -0.427191 -0.353101 -0.354796 -0.427782 0.498264 0.418319 -0.496136 -0.363418 -0.227183 -0.236773 -0.236506 -0.227079 -0.334217 -0.349558 -0.245453 -0.245483 -0.647190 -0.646975 0.181665 0.300185 0.216604 0.269791 0.270337 0.216527 0.213119 0.302000 0.222433 0.223610 0.223661 0.222405 0.236374 0.236737 0.226407 0.226392 0.216782 0.230822 0.230853 0.233628 0.233590 0.215147 0.00000 1.46694445e+00 -6.90677949e-02 1.05872524e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7286 -0.1756 2.6910 4.6016 -111.4338 -147.3890 -131.2978 -1.8811 -3.3465 0.3790 18.6064 -17.3489 -1.2576 -1.8811 -3.3465 0.3790 293.9525 -5.9677 15.2615 -80.2884 -29.5973 -8.8228 -10.9198 -4.6850 -7.5983 0.5472 -11214.8084 -2987.6585 -1124.9813 199.2253 -66.7131 238.3062 -1.5621 70.3444 2.8331 -2537.9796 -2189.8669 -662.6269 11.6418 40.7456 81.4699 0 -1034.8879962 7.559E-9 1.738E-5 13.8334259,-12.8984551,-0.9349708,-1.3985198,-2.488074,0.2817962 C01 [X(C22H22N2O1)] 1.4669444 -0.0690678 1.0587252 @ 0.000005519 0.000001151 0.000037091 -0.000012218 -0.000002633 0.000029405 0.000095618 -0.000008649 -0.000024484 0.000009870 0.000001931 0.000060947 0.000003452 0.000004619 -0.000005410 -0.000004185 -0.000007641 0.000003280 -0.000006232 0.000007124 -0.000085512 0.000001223 -0.000000879 -0.000006520 0.000001140 0.000009201 -0.000001664 0.000008129 0.000000298 -0.000000949 0.000006307 0.000007147 -0.000004993 0.000034946 0.000008810 -0.000003334 -0.000057655 0.000011287 0.000040914 -0.000030259 0.000000306 -0.000005045 -0.000024351 -0.000011945 -0.000007135 -0.000002521 0.000005271 0.000000068 0.000005420 0.000005249 -0.000013839 0.000007156 -0.000006059 -0.000019665 -0.000007499 -0.000004979 0.000005445 0.000031472 0.000016596 0.000012568 -0.000003654 0.000008541 -0.000029632 -0.000007367 0.000011827 0.000001132 -0.000009030 -0.000007961 0.000008302 0.000002124 0.000006601 0.000036953 -0.000005301 -0.000010144 -0.000036126 -0.000004957 0.000002361 -0.000026077 0.000004331 -0.000005385 -0.000003270 0.000000149 -0.000000008 0.000007680 -0.000002008 -0.000002189 -0.000003036 0.000000827 -0.000002453 -0.000008483 -0.000000586 0.000005712 0.000010627 -0.000002256 0.000000191 0.000007652 -0.000000217 -0.000002347 0.000004367 -0.000001610 0.000005358 0.000000823 -0.000001301 -0.000002508 -0.000002917 0.000001302 0.000000723 -0.000008264 -0.000004154 0.000001291 0.000006693 0.000000412 -0.000012648 -0.000004352 0.000003164 -0.000025551 0.000008106 -0.000000403 0.000007035 -0.000006407 -0.000004641 -0.000004166 0.000000490 -0.000004343 -0.000020044 -0.000008610 -0.000003935 -0.000004876 -0.000007541 -0.000014566 0.000007791 0.000006713 -0.000000321 -0.000000592 0.000009829 -0.000007469 -0.000006000 0.000007708 0.000000478 0.000013235 0.000016475 308.24819999999977 AuxInfo=1/0/N:24,25,22,23,16,18,17,19,8,10,9,11,14,15,20,21,5,6,12,13,4,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:47O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s2;s3;s12;s12;s8;s9;s10;s11;s13s14;s13s15;s16s18;s17s19;s3;s3;s4;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000226196 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:24,25,22,23,16,18,17,19,8,10,9,11,14,15,20,21,5,6,12,13,4,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:47O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s2;s3;s12;s12;s8;s9;s10;s11;s13s14;s13s15;s16s18;s17s19;s3;s3;s4;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5003.inp" -scrdir="/scratch/" chk=000226196-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226196 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000107 0.000024 0.041193 0.009513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.066789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1955.5211320727 294 688 294 88 88 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 47 47 47 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 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:24,25,22,23,16,18,17,19,8,10,9,11,14,15,20,21,5,6,12,13,4,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:47O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s2;s3;s12;s12;s8;s9;s10;s11;s13s14;s13s15;s16s18;s17s19;s3;s3;s4;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342917 0.000000 6.685973 5.705725 0.000000 2.477291 2.463523 8.120925 0.000000 3.109271 3.530494 8.983740 1.541354 0.000000 3.105180 3.533555 8.985541 1.541371 2.559244 0.000000 1.271611 1.387272 6.703255 1.549227 2.555742 2.554863 0.000000 4.456802 4.392409 9.828465 2.549159 1.418044 3.484774 3.725280 0.000000 3.042829 4.254481 9.257147 2.592085 3.317036 1.418464 3.076121 4.458058 0.000000 3.046019 4.246422 9.247607 2.592816 1.418448 3.322630 3.074278 2.441773 3.520302 0.000000 4.449437 4.390587 9.822421 2.549850 3.490821 1.417967 3.720955 3.967593 2.441800 4.470374 0.000000 2.987551 1.429825 4.277616 3.858051 4.828758 4.831805 2.541642 5.703301 5.351159 5.341597 5.700365 0.000000 5.381933 4.304914 1.400958 6.722899 7.608030 7.610581 5.320485 8.460430 7.936794 7.926555 8.455739 2.876662 0.000000 4.384213 2.437716 3.750813 4.859392 5.846391 5.850473 3.770768 6.496423 6.535413 6.524197 6.494420 1.418413 2.466608 0.000000 2.924341 2.512425 3.761642 4.613098 5.450913 5.452897 3.090782 6.510320 5.630226 5.621671 6.506090 1.419087 2.480106 2.439163 0.000000 5.442821 5.618930 10.820845 3.860687 2.462805 4.703138 4.906043 1.413158 5.480675 2.827531 5.189939 6.842171 9.488795 7.643759 7.538561 0.000000 4.351342 5.506749 10.298665 3.883895 4.577937 2.455095 4.426002 5.570004 1.412314 4.750867 2.814623 6.546346 9.019533 7.672795 6.786913 6.524287 0.000000 4.357374 5.499658 10.290360 3.884415 2.455157 4.581433 4.426001 2.814564 4.747164 1.412389 5.582094 6.537742 9.010171 7.661599 6.779913 2.441847 5.839962 0.000000 5.433771 5.618297 10.814940 3.861202 4.708390 2.462734 4.901615 5.187806 2.827522 5.494155 1.413225 6.840381 9.484803 7.643574 7.534729 6.282724 2.441882 6.537617 0.000000 5.389846 3.741477 2.469151 6.199245 7.147152 7.150751 4.990972 7.828143 7.715792 7.704461 7.824962 2.461448 1.431241 1.404872 2.827762 8.918897 8.815949 8.804756 8.917214 0.000000 4.279705 3.783371 2.470789 6.003976 6.823703 6.825720 4.492972 7.836881 6.961708 6.952544 7.832064 2.449704 1.430541 2.804985 1.406454 8.826383 8.053369 8.045575 8.821871 2.441903 0.000000 5.406729 6.092697 11.038146 4.387863 2.847349 5.157365 5.194416 2.447485 5.604976 2.455146 5.891657 7.211233 9.743461 8.171334 7.661129 1.413248 6.645022 1.414376 6.888820 9.368675 8.924228 0.000000 5.398226 6.095999 11.039002 4.387848 5.158477 2.847251 5.191788 5.883934 2.455093 5.614756 2.447524 7.214648 9.746016 8.177267 7.662312 6.881556 1.414410 6.652945 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2.290486 3.933553 3.243927 4.340726 5.191717 0.000000 4.896136 2.648857 4.627128 4.812362 5.810986 5.815888 4.033448 6.254657 6.701727 6.690081 6.254269 2.184140 3.452588 1.098575 3.438781 7.433799 7.810543 7.798179 7.435830 2.160381 3.903503 8.136859 8.144842 4.903117 5.921092 4.309635 2.302802 5.918173 6.705883 6.691446 5.911420 0.000000 2.213155 2.756273 4.643299 4.346791 5.068942 5.069843 2.806144 6.269698 5.019195 5.012760 6.265026 2.171870 3.467566 3.427594 1.091321 7.230206 6.170413 6.166102 7.225308 3.919074 2.174788 7.189642 7.188652 5.936263 4.919231 4.891515 3.757000 6.647098 4.344925 4.332484 6.639532 4.340792 0.000000 6.463809 6.408055 11.556201 4.726081 3.452148 5.537924 5.830386 2.177387 6.414163 3.923532 5.819796 7.624872 10.237510 8.294298 8.417546 1.096022 7.387586 3.438026 6.878078 9.570024 9.675026 2.180493 7.598499 12.275899 12.363504 4.640678 6.119580 2.499697 6.575354 5.017529 5.487256 7.971502 8.188940 0.000000 4.777627 6.232556 10.673427 4.762726 5.351461 3.444321 5.104839 6.422775 2.172883 5.276393 3.910642 7.147382 9.451924 8.340111 7.190269 7.275793 1.096040 6.286712 3.436210 9.397080 8.389727 7.219120 2.178885 11.798631 10.982973 5.560920 6.642337 6.801846 2.506102 4.753424 5.008421 8.586141 6.465941 8.181204 0.000000 4.782624 6.223394 10.660220 4.763446 3.444350 5.357103 5.103634 3.910571 5.275781 2.172924 6.437266 7.135583 9.437962 8.325258 7.179672 3.436174 6.290823 1.096028 7.292894 9.381535 8.377665 2.178845 7.231612 11.787013 10.974050 5.560398 6.630834 5.008350 4.742789 2.505869 6.819325 8.570460 6.458532 4.346053 6.566366 0.000000 6.453777 6.405096 11.545324 4.726860 5.545572 3.452100 5.824791 5.821058 3.923529 6.430310 2.177469 7.619878 10.229074 8.290440 8.410400 6.882544 3.438055 7.405071 1.096027 9.564084 9.666560 7.610712 2.180471 12.262143 12.348413 4.640604 6.120601 5.480061 5.017474 6.594945 2.499780 7.970145 8.181273 7.343539 4.346075 8.202681 0.000000 6.412755 4.591251 2.727765 7.003080 7.955741 7.959903 5.910536 8.512064 8.619505 8.607365 8.509587 3.438167 2.198852 2.153677 3.920562 9.600329 9.691864 9.679273 9.599778 1.093196 3.445507 10.143893 10.150494 2.534745 4.187907 6.666921 4.603437 8.280367 8.447112 8.430636 8.271263 2.457032 5.011805 10.167337 10.318262 10.301111 10.162387 0.000000 4.686800 4.656615 2.723849 6.697183 7.435753 7.437439 5.151412 8.531809 7.387573 7.378970 8.526785 3.426246 2.194143 3.898181 2.148272 9.451435 8.426705 8.419618 9.446383 3.443334 1.093525 9.404881 9.405330 4.183237 2.531910 7.066674 5.485792 8.827953 6.723157 6.708314 8.818707 4.996749 2.473735 10.348840 8.631450 8.619992 10.339860 4.368973 0.000000 6.409156 7.136892 11.916287 5.483656 3.943222 6.215449 6.258790 3.442099 6.601724 3.448117 6.906605 8.207723 10.654646 9.145723 8.611987 2.181256 7.575737 2.183271 7.842474 10.306506 9.833270 1.095874 8.149254 12.846337 12.456493 5.875095 7.203033 4.344930 6.417329 4.352973 6.946117 9.111998 8.124759 2.515563 8.090325 2.514126 8.526332 11.066918 10.272818 0.000000 6.399930 7.140158 11.916726 5.483655 6.216800 3.943129 6.255869 6.898773 3.448018 6.612211 3.442189 8.211102 10.657055 9.151971 8.612854 7.834996 2.183229 7.584654 2.181306 10.311807 9.834162 8.149664 1.095880 12.844361 12.451452 5.875393 7.210332 6.931605 4.353001 6.435244 4.345023 9.120597 8.123224 8.513313 2.514050 8.104423 2.515626 11.074039 10.272781 9.022814 0.000000 8.761550 7.586854 2.107094 10.042368 10.920031 10.919808 8.689952 11.659843 11.264785 11.257619 11.650425 6.187611 3.389673 5.367649 5.841888 12.644118 12.273241 12.268535 12.633438 3.963938 4.577728 12.933700 12.929820 1.101515 2.578916 9.938488 7.899623 11.606103 10.866477 10.852421 11.591179 6.004630 6.748885 13.300983 12.670208 12.660597 13.284280 3.622864 4.737646 13.787637 13.782522 0.000000 7.988065 6.523675 2.144010 8.966661 9.992315 9.761006 7.728483 10.685876 10.215612 10.511540 10.340037 5.213266 2.820656 4.201019 5.187063 11.783723 11.168096 11.620514 11.287707 2.869617 4.174685 12.223461 11.680600 1.110047 3.284954 8.746909 6.698210 10.510803 9.964896 10.170773 10.216767 4.682109 6.197418 12.411090 11.652674 12.135701 11.855160 2.332827 4.674242 13.146220 12.514391 1.786778 0.000000 7.996770 6.530997 2.144196 8.974896 9.768086 10.001338 7.736803 10.356517 10.527062 10.213953 10.687282 5.219813 2.823793 4.206214 5.193170 11.304298 11.634443 11.167872 11.784743 2.873024 4.179202 11.689144 12.230522 1.110022 3.287187 8.755321 6.704982 10.239857 10.191558 9.956304 10.506952 4.686900 6.203955 11.877909 12.153660 11.646769 12.407106 2.332998 4.677668 12.523454 13.152559 1.786361 1.793589 0.000000 6.886853 6.570840 2.144258 8.770886 9.407570 9.648027 7.253643 10.369729 9.685613 9.347677 10.698788 5.213556 2.823165 5.177165 4.207418 11.194630 10.751322 10.249149 11.677116 4.178412 2.876191 11.142567 11.705381 3.286671 1.109693 9.021238 7.254821 10.626237 9.017398 8.754166 10.883729 6.188360 4.702451 12.011282 10.961151 10.401972 12.532644 4.681356 2.331414 11.924713 12.579241 3.354373 4.169648 3.767169 0.000000 6.877862 6.562950 2.144104 8.762158 9.639990 9.398704 7.244892 10.697920 9.347017 9.672453 10.351482 5.206487 2.819727 5.171258 4.200911 11.677900 10.245877 10.741071 11.175106 4.174183 2.871437 11.701787 11.130033 3.284776 1.109709 9.012122 7.247272 10.886342 8.761762 8.998407 10.602868 6.182434 4.695748 12.537791 10.404468 10.947606 11.985975 4.678555 2.329129 12.577116 11.911019 3.353261 3.761811 4.169840 1.792712 0.000000 8.209007 7.606798 2.107581 9.939871 10.739210 10.738067 8.450339 11.667027 10.827784 10.822156 11.656732 6.185045 3.389822 5.830247 5.372943 12.589127 11.807139 11.804785 12.576795 4.576596 3.966991 12.657262 12.650923 2.578933 1.101596 10.073092 8.171350 11.802245 10.260377 10.247349 11.787338 6.733223 6.020821 13.369412 12.036681 12.029690 13.351286 4.741874 3.620345 13.483317 13.475272 2.139933 3.352858 3.354869 1.786870 1.787010 0.000000 C22H22N2O 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 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:24,25,22,23,16,18,17,19,8,10,9,11,14,15,20,21,5,6,12,13,4,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:47O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s2;s3;s12;s12;s8;s9;s10;s11;s13s14;s13s15;s16s18;s17s19;s3;s3;s4;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3500202 0.0953113 0.0844034 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= 18915 NPrTT= 96732 LenC2= 15148 LenP2D= 46354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.11D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1034.47860036813 -1034.44651367811 0.032086690025 -1034.70491108824 -0.258397410128 -1034.78360405160 -0.078692963363 -1034.88183080384 -0.098226752243 -1034.88652240762 -0.004691603782 -1034.88770184676 -0.001179439135 -1034.88799298143 -0.000291134675 -1034.88800005493 -0.000007073491 -1034.88797528352 0.000024771401 -1034.88798302801 -0.000007744485 -1034.88797880657 0.000004221438 -1034.88798399531 -0.000005188743 -1034.88798413432 -0.000000139005 -1034.88798413686 -0.000000002544 -1034.88798413700 -0.000000000136 -1034.88798413708 -0.000000000085 -1034.88798413713 -0.000000000047 -1034.88798414 18 1.029492550887e+03 -6.317533799011e+03 2.297632131914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 670000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 7.31D+02 1.93D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.98D+02 3.52D+00. 141 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 8.20D-01 1.34D-01. 141 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 4.83D-04 3.28D-03. 102 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 7.97D-08 2.00D-05. 14 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 8.45D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.12D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 683 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.707 -0.049 216.620 3.705 -0.076 237.958 556.943 -0.198 353.177 3.922 -0.183 551.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5856.700S Fri Dec 8 22:27:03 2017 -18.73205 -14.04020 -14.01966 -10.00073 -9.94005 -9.93819 -9.93075 -9.92935 -9.92598 -9.91396 -9.91384 -9.90488 -9.90112 -9.90107 -9.90080 -9.90074 -9.89920 -9.89912 -9.89816 -9.89806 -9.89805 -9.89346 -9.89252 -9.89240 -9.89206 -0.94547 -0.86507 -0.85716 -0.78070 -0.76589 -0.75956 -0.71967 -0.67928 -0.67681 -0.66780 -0.66720 -0.66472 -0.65652 -0.62983 -0.59970 -0.56282 -0.54704 -0.54240 -0.53434 -0.53287 -0.51394 -0.50906 -0.48398 -0.46616 -0.45983 -0.44653 -0.43772 -0.42944 -0.41348 -0.40673 -0.40428 -0.39814 -0.38972 -0.38392 -0.38175 -0.37422 -0.37138 -0.36790 -0.36467 -0.36445 -0.36379 -0.35752 -0.35173 -0.34172 -0.33854 -0.33254 -0.31906 -0.31865 -0.31150 -0.30301 -0.29499 -0.29291 -0.29265 -0.28864 -0.27123 -0.22565 -0.22053 -0.22012 -0.21907 -0.21602 -0.20706 -0.19639 -0.15319 -0.04282 -0.03915 -0.03623 -0.03054 -0.02451 -0.01622 0.01587 0.04398 0.07078 0.08049 0.08822 0.09454 0.09515 0.09856 0.10590 0.11544 0.11669 0.11909 0.12671 0.13195 0.13867 0.13904 0.14070 0.14142 0.14295 0.14906 0.15076 0.15434 0.16250 0.16371 0.17815 0.18097 0.18332 0.18787 0.20053 0.20143 0.20205 0.21136 0.21571 0.22175 0.22602 0.22934 0.23276 0.23577 0.24077 0.25312 0.26150 0.27227 0.27757 0.28308 0.28317 0.29222 0.29458 0.29498 0.30388 0.30853 0.31113 0.31349 0.32257 0.32494 0.32619 0.33235 0.33585 0.34214 0.34859 0.34907 0.35459 0.35595 0.35789 0.36207 0.36375 0.37429 0.37456 0.37539 0.37777 0.38871 0.39087 0.39548 0.39733 0.39966 0.40692 0.40928 0.41007 0.41608 0.41865 0.42393 0.42447 0.42632 0.43103 0.43582 0.43954 0.44593 0.45191 0.45958 0.46983 0.48632 0.49173 0.49416 0.49565 0.50061 0.50643 0.51938 0.53378 0.53464 0.55507 0.56810 0.56862 0.59215 0.60103 0.61263 0.61850 0.62696 0.62772 0.63261 0.64411 0.64673 0.65306 0.65473 0.66993 0.67160 0.67276 0.69894 0.70629 0.70749 0.73216 0.74052 0.75119 0.75702 0.76523 0.82222 0.83469 0.84212 0.84698 0.85406 0.87340 0.90833 0.91401 0.91923 0.92257 0.93217 0.93846 0.94344 0.94637 0.95028 0.97596 0.99840 1.00967 1.01071 1.02284 1.03626 1.04425 1.05283 1.05370 1.06685 1.08279 1.09781 1.09974 1.10667 1.11648 1.12829 1.14353 1.14858 1.15603 1.19193 1.20653 1.20759 1.23384 1.24652 1.29584 1.30675 1.32366 1.34544 1.36383 1.40279 1.41593 1.46512 1.49926 1.53029 1.53615 1.58084 1.77485 22.27286 22.31363 22.38182 22.50616 22.52618 22.55691 22.56262 22.56774 22.56963 22.57717 22.58530 22.59011 22.64055 22.64817 22.66704 22.69256 22.69867 22.71586 22.74038 22.77693 22.79272 22.80199 31.50536 31.56307 41.58619 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 44 45 46 47 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.282056 -0.445310 -0.154662 -0.568001 0.499955 0.499992 0.203279 -0.427097 -0.353099 -0.354938 -0.427768 0.498365 0.418350 -0.496079 -0.363493 -0.227203 -0.236797 -0.236443 -0.227086 -0.334235 -0.349598 -0.245479 -0.245480 -0.647125 -0.646996 0.181681 0.300190 0.216548 0.269725 0.270423 0.216525 0.213117 0.301978 0.222436 0.223610 0.223637 0.222406 0.236389 0.236742 0.226422 0.226389 0.216759 0.230817 0.230837 0.233628 0.233600 0.215146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.282056 -0.145121 -0.154662 -0.386320 0.499955 0.499992 0.203279 -0.210550 -0.083374 -0.084514 -0.211243 0.498365 0.418350 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.7553 11.0063 21.8381 35.9099 48.3517 53.5716 62.9699 74.5024 92.3300 123.1853 144.5227 146.4626 181.8954 201.4430 204.1229 232.0738 241.8059 251.7236 275.1482 325.5259 345.7762 383.9990 386.9093 400.3848 406.0433 417.7252 473.6550 473.7421 478.5027 520.8701 533.4513 549.7581 614.8511 615.1149 621.8216 633.3720 634.6486 691.9493 700.3898 700.4731 707.9666 723.1927 751.2459 754.3340 794.8741 796.2524 805.1393 827.5834 847.1329 854.6346 854.8813 865.2582 916.2450 920.8729 920.9608 943.3265 956.4307 972.4466 975.7886 977.5376 989.0030 991.2743 993.4498 994.9056 997.3321 1028.1129 1028.7132 1054.7214 1076.3910 1089.2599 1108.5386 1110.0625 1135.5315 1151.9586 1167.0791 1170.7096 1171.3180 1179.4767 1187.0123 1190.2201 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