Gaussian 09 GINC-KIMIK2063 CBGUSER 000208428 EM64L-G09RevD.01 10-Nov-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 266.19009999999986 0 1 AuxInfo=1/0/N:21,12,13,14,17,20,18,19,15,16,11,6,10,7,8,9,5,4,3,1,2/E:(3,4)(7,8)(9,10)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNC3C3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s4s7;s2s3s4;s3;s4;s6;s5;s5;s10;s10;s11;s15;s16;s18s19;s17;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28800.inp" -scrdir="/scratch/" chk=000208428.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 000208428 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 16 16 14 14 14 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 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 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 8 9 6 9 10 8 9 11 7 13 14 7 12 8 15 16 17 22 23 24 25 26 27 28 29 30 31 32 18 33 19 34 21 35 20 36 20 37 38 39 40 1.2155 1.2132 1.4148 1.4423 1.4625 1.4439 1.4144 1.499 1.4556 1.4959 1.4959 1.3712 1.4882 1.4675 1.4022 1.4023 1.5052 1.119 1.1159 1.1005 1.1092 1.1005 1.1004 1.1036 1.1005 1.1004 1.1006 1.1036 1.3974 1.0892 1.3974 1.0891 1.3301 1.0925 1.3991 1.09 1.3991 1.09 1.0893 1.0812 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 8 8 9 7 7 13 3 3 7 5 5 6 1 1 4 2 2 3 3 3 15 4 4 4 17 17 22 6 6 6 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 10 10 18 10 10 19 11 11 21 15 15 20 16 16 20 18 18 19 17 17 39 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 10 9 11 11 13 14 14 7 12 12 6 8 8 4 7 7 3 4 4 15 16 16 17 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 18 33 33 19 34 34 21 35 35 20 36 36 20 37 37 19 38 38 39 40 40 123.1741 120.0911 116.7343 124.4806 118.6259 116.8214 110.5947 110.6295 110.9021 119.1771 116.7026 124.1203 117.6219 119.7355 122.6422 117.7759 127.0903 115.1327 120.7567 123.8405 115.3908 119.1915 119.1804 121.628 110.565 107.9664 108.7666 109.5884 112.1745 107.6478 112.1723 111.0355 112.1766 106.8058 107.5772 106.7566 109.2611 114.184 108.5673 108.301 107.8618 108.4882 109.2701 108.556 114.1856 107.8572 108.3185 108.4754 118.7246 120.6183 120.6495 118.7237 120.6173 120.6519 123.0341 114.4667 122.4903 120.3535 119.6575 119.9878 120.3539 119.6613 119.9836 120.2143 119.892 119.8919 123.0952 123.9467 112.9572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 10 10 6 6 9 9 9 9 11 11 8 8 11 11 8 8 8 9 9 9 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 3 3 12 12 3 3 3 7 7 7 5 5 6 6 3 3 16 16 3 3 15 15 4 4 22 22 23 23 10 10 33 33 10 10 34 34 11 11 35 35 15 15 36 36 16 16 37 37 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 12 12 12 12 12 12 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 7 12 7 12 2 4 2 4 15 16 15 16 1 7 1 7 2 3 2 3 17 22 23 17 22 23 6 8 6 8 27 28 29 27 28 29 30 31 32 30 31 32 5 8 5 8 24 25 26 24 25 26 1 4 1 4 18 33 18 33 19 34 19 34 21 35 21 35 21 35 20 36 20 36 20 37 20 37 39 40 39 40 19 38 19 38 18 38 18 38 -0.3383 179.7182 179.9349 -0.0086 178.7612 -0.0289 -1.5035 179.7065 90.9142 -89.1881 -88.8297 91.068 179.735 0.0932 -3.4551 176.903 -178.6055 0.1427 4.5323 -176.7196 -82.5669 37.3071 153.8443 94.4865 -145.6394 -29.1022 118.4604 -61.7541 -118.2612 61.5243 -56.9149 64.5217 -174.31 179.9648 -58.5986 62.5696 56.8588 174.247 -64.6082 179.959 -62.6527 58.4921 -179.6177 0.6035 0.3213 -179.4575 -60.4126 -179.8342 60.8037 119.6469 0.2253 -119.1367 0.1415 179.7443 179.9158 -0.4814 -179.6974 1.3027 0.4075 -178.5924 179.6866 -1.282 -0.4183 178.6131 -126.0445 55.0181 115.0609 -63.8766 -4.4458 176.6167 -0.0314 -179.635 178.9681 -0.6354 0.0531 179.6496 -178.9779 0.6186 -178.4394 1.92 0.414 -179.2266 -0.3247 -179.8309 179.2775 -0.2286 0.3136 179.8198 -179.2815 0.2246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12067 LenP2D= 38483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.36D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00195 0.00389 0.00423 0.00426 0.00894 0.00957 0.00969 0.01172 0.01243 0.01321 0.01510 0.01545 0.01663 0.01707 0.01927 0.01964 0.02088 0.02088 0.02095 0.02102 0.02104 0.02109 0.02112 0.02114 0.03004 0.03025 0.04189 0.04499 0.05184 0.06443 0.06907 0.06948 0.07265 0.07388 0.07410 0.07529 0.09784 0.13101 0.14518 0.15116 0.15899 0.15956 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16015 0.16023 0.16035 0.16089 0.16155 0.18838 0.20286 0.21548 0.21972 0.22000 0.22009 0.22411 0.23501 0.24891 0.24992 0.24999 0.25018 0.25058 0.25207 0.26108 0.27507 0.28595 0.31482 0.31794 0.31958 0.32150 0.32722 0.32868 0.33136 0.33307 0.33339 0.33392 0.33620 0.33624 0.33638 0.33640 0.33694 0.34014 0.34544 0.34809 0.34845 0.34897 0.34913 0.34934 0.35332 0.35807 0.36017 0.36619 0.37094 0.38426 0.40222 0.41600 0.41731 0.42818 0.45385 0.45642 0.45828 0.46803 0.48972 0.50743 0.60375 0.81222 0.97943 RFO step: Lambda=-2.73227192D-08. 1 2 0.00121804 0.00000070 0.00000042 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 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 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 2.40287 2.38239 2.66353 2.69413 2.75982 2.70778 2.66048 2.82618 2.72123 2.80549 2.80646 2.62609 2.84838 2.78037 2.66683 2.66687 2.86798 2.08614 2.08017 2.08794 2.07926 2.08826 2.08659 2.10078 2.08983 2.08655 2.08987 2.09960 2.66893 2.06923 2.66945 2.06978 2.56136 2.07636 2.67302 2.06967 2.67259 2.06979 2.07007 2.07143 2.07250 2.15542 2.10776 2.02000 2.18666 2.05198 2.04430 1.99584 2.00059 1.97609 2.09708 2.05640 2.12969 2.09903 2.08576 2.09837 2.09029 2.16980 2.02309 2.12567 2.15183 2.00567 2.08698 2.08735 2.10885 1.94945 1.85537 1.87240 1.92240 1.93494 1.92726 1.94375 1.87555 1.94664 1.92155 1.86542 1.91127 1.91144 1.96972 1.89975 1.89812 1.88626 1.89677 1.91092 1.89767 1.96942 1.88595 1.89896 1.89916 2.08516 2.08866 2.10925 2.08555 2.08914 2.10839 2.16053 2.01695 2.10559 2.09671 2.09005 2.09640 2.09618 2.09013 2.09685 2.09386 2.09475 2.09454 2.12015 2.12038 2.04264 -0.01459 3.12131 3.12706 -0.02023 -3.14015 0.00854 0.00139 -3.13311 1.66610 -1.48026 -1.47545 1.66138 3.13766 -0.00777 -0.02830 3.10945 -3.13147 0.00291 0.03439 -3.11441 -1.46254 0.63482 2.69692 1.65670 -2.52912 -0.46703 1.95442 -1.19453 -2.00533 1.12890 -0.89668 1.22049 -2.95543 3.05160 -1.11442 0.99285 0.89503 2.95190 -1.22263 -3.05551 -0.99864 1.11001 -3.14013 0.00887 0.00740 -3.12679 -0.98312 -3.08894 1.09932 2.15266 0.04684 -2.04808 0.00496 -3.13260 3.13920 0.00164 -3.13675 0.02090 0.00966 -3.11587 3.13557 -0.02183 -0.01084 3.11494 -2.00883 1.14936 2.21678 -0.90823 0.07839 -3.04662 -0.00125 -3.13632 3.12409 -0.01098 0.00361 3.13704 -3.12199 0.01144 -3.12115 0.02748 0.00305 -3.13151 -0.00585 -3.13861 3.12919 -0.00357 0.00466 3.13743 -3.12874 0.00403 -0.00002 -0.00003 0.00004 -0.00002 0.00000 -0.00003 0.00005 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00008 0.00008 -0.00002 0.00001 -0.00013 0.00010 0.00001 -0.00009 -0.00016 -0.00016 -0.00007 -0.00006 0.00016 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00004 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00014 0.00018 0.00013 -0.00001 0.00000 0.00001 0.00009 -0.00006 -0.00003 0.00005 -0.00007 0.00002 0.00008 -0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00001 0.00002 0.00001 -0.00007 0.00004 0.00004 0.00010 -0.00006 0.00003 -0.00015 0.00008 0.00002 0.00008 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0.00045 0.00057 0.00049 0.00014 0.00009 0.00010 0.00005 -0.00008 -0.00010 -0.00004 -0.00006 -0.00019 -0.00016 -0.00016 -0.00023 -0.00020 -0.00019 -0.00010 -0.00030 -0.00014 -0.00034 0.00003 0.00003 0.00003 0.00008 0.00008 0.00009 -0.00006 -0.00004 -0.00007 -0.00009 -0.00006 -0.00010 -0.00017 0.00003 0.00004 0.00025 0.00009 0.00008 0.00006 -0.00013 -0.00013 -0.00015 0.00010 0.00015 -0.00011 -0.00006 -0.00004 -0.00007 0.00005 0.00001 0.00004 0.00005 -0.00004 -0.00003 -0.00012 -0.00013 -0.00018 -0.00018 -0.00016 -0.00017 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00005 -0.00007 0.00013 -0.00006 0.00000 -0.00015 0.00017 0.00003 -0.00011 -0.00016 -0.00020 -0.00009 -0.00004 0.00018 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00004 0.00003 0.00001 0.00003 0.00005 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00006 0.00003 0.00016 0.00013 0.00012 -0.00002 0.00001 0.00001 0.00008 -0.00009 0.00000 0.00009 -0.00008 -0.00001 0.00010 -0.00005 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00010 -0.00004 0.00002 -0.00002 -0.00007 0.00002 0.00004 0.00011 -0.00005 0.00002 -0.00014 0.00009 0.00002 0.00007 -0.00008 -0.00004 -0.00006 0.00010 0.00006 0.00004 -0.00004 -0.00007 -0.00009 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00011 -0.00017 -0.00024 -0.00049 -0.00022 -0.00047 0.00019 0.00021 0.00017 0.00020 0.00169 0.00153 0.00170 0.00154 -0.00025 -0.00023 -0.00005 -0.00002 0.00006 0.00003 -0.00015 -0.00017 0.00045 0.00055 0.00050 0.00064 0.00073 0.00068 -0.00066 -0.00078 -0.00017 -0.00029 0.00057 0.00055 0.00053 0.00009 0.00006 0.00005 -0.00051 -0.00047 -0.00052 -0.00001 0.00003 -0.00002 -0.00011 0.00001 0.00015 0.00028 0.00063 0.00065 0.00074 0.00037 0.00040 0.00049 0.00035 0.00032 0.00023 0.00020 -0.00008 -0.00008 0.00007 0.00008 0.00007 0.00008 -0.00009 -0.00008 -0.00103 -0.00095 -0.00118 -0.00110 -0.00109 -0.00101 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00005 -0.00002 -0.00004 -0.00011 -0.00005 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00004 0.00000 2.40283 2.38232 2.66366 2.69407 2.75983 2.70763 2.66066 2.82622 2.72113 2.80533 2.80627 2.62600 2.84834 2.78055 2.66684 2.66689 2.86798 2.08614 2.08015 2.08795 2.07928 2.08825 2.08660 2.10082 2.08986 2.08657 2.08990 2.09965 2.66894 2.06923 2.66946 2.06979 2.56135 2.07635 2.67304 2.06968 2.67260 2.06979 2.07008 2.07146 2.07253 2.15545 2.10776 2.01998 2.18669 2.05192 2.04433 1.99600 2.00071 1.97621 2.09706 2.05641 2.12970 2.09911 2.08567 2.09838 2.09038 2.16972 2.02308 2.12577 2.15177 2.00562 2.08699 2.08736 2.10883 1.94946 1.85547 1.87236 1.92241 1.93492 1.92719 1.94378 1.87559 1.94675 1.92150 1.86544 1.91113 1.91153 1.96974 1.89983 1.89804 1.88622 1.89671 1.91102 1.89773 1.96946 1.88591 1.89888 1.89908 2.08517 2.08865 2.10925 2.08557 2.08914 2.10837 2.16051 2.01697 2.10558 2.09672 2.09005 2.09640 2.09617 2.09012 2.09686 2.09385 2.09475 2.09455 2.12021 2.12049 2.04247 -0.01482 3.12083 3.12683 -0.02070 -3.13996 0.00875 0.00157 -3.13291 1.66778 -1.47873 -1.47375 1.66293 3.13741 -0.00800 -0.02835 3.10943 -3.13142 0.00294 0.03425 -3.11458 -1.46208 0.63537 2.69741 1.65734 -2.52839 -0.46635 1.95376 -1.19531 -2.00551 1.12861 -0.89611 1.22104 -2.95490 3.05169 -1.11436 0.99289 0.89452 2.95143 -1.22315 -3.05552 -0.99861 1.10999 -3.14024 0.00888 0.00755 -3.12651 -0.98249 -3.08829 1.10006 2.15304 0.04724 -2.04759 0.00531 -3.13228 3.13942 0.00184 -3.13683 0.02082 0.00974 -3.11579 3.13564 -0.02175 -0.01093 3.11486 -2.00986 1.14841 2.21560 -0.90932 0.07729 -3.04762 -0.00126 -3.13634 3.12407 -0.01101 0.00364 3.13707 -3.12197 0.01146 -3.12110 0.02746 0.00301 -3.13162 -0.00590 -3.13862 3.12916 -0.00357 0.00470 3.13742 -3.12870 0.00403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.006114 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.228319e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 7 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 8 9 6 9 10 8 9 11 7 13 14 7 12 8 15 16 17 22 23 24 25 26 27 28 29 30 31 32 18 33 19 34 21 35 20 36 20 37 38 39 40 1.2715 1.2607 1.4095 1.4257 1.4604 1.4329 1.4079 1.4956 1.44 1.4846 1.4851 1.3897 1.5073 1.4713 1.4112 1.4112 1.5177 1.1039 1.1008 1.1049 1.1003 1.1051 1.1042 1.1117 1.1059 1.1042 1.1059 1.1111 1.4123 1.095 1.4126 1.0953 1.3554 1.0988 1.4145 1.0952 1.4143 1.0953 1.0954 1.0962 1.0967 -DE/DX = 0.0|-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 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 6 6 9 8 8 9 7 7 13 3 3 7 5 5 6 1 1 4 2 2 3 3 3 15 4 4 4 17 17 22 6 6 6 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 10 10 18 10 10 19 11 11 21 15 15 20 16 16 20 18 18 19 17 17 39 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 10 9 11 11 13 14 14 7 12 12 6 8 8 4 7 7 3 4 4 15 16 16 17 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 18 33 33 19 34 34 21 35 35 20 36 36 20 37 37 19 38 38 39 40 40 123.4965 120.7658 115.7376 125.2864 117.57 117.1298 114.3529 114.6251 113.2216 120.1538 117.823 122.0223 120.2654 119.5054 120.2279 119.765 124.3204 115.9142 121.7919 123.2906 114.9162 119.5752 119.5962 120.828 111.6954 106.3047 107.2805 110.1452 110.8638 110.4239 111.3689 107.4611 111.5343 110.0964 106.8807 109.5077 109.5174 112.8568 108.8478 108.7542 108.0748 108.6771 109.4878 108.7286 112.8395 108.057 108.8022 108.814 119.4709 119.6713 120.8513 119.4934 119.6987 120.8016 123.789 115.5627 120.6414 120.1329 119.7511 120.115 120.1021 119.7554 120.1408 119.9693 120.0203 120.0084 121.4755 121.4888 117.0346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 6 6 10 10 6 6 9 9 9 9 11 11 8 8 11 11 8 8 8 9 9 9 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 3 3 12 12 3 3 3 7 7 7 5 5 6 6 3 3 16 16 3 3 15 15 4 4 22 22 23 23 10 10 33 33 10 10 34 34 11 11 35 35 15 15 36 36 16 16 37 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 12 12 12 12 12 12 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 7 12 7 12 2 4 2 4 15 16 15 16 1 7 1 7 2 3 2 3 17 22 23 17 22 23 6 8 6 8 27 28 29 27 28 29 30 31 32 30 31 32 5 8 5 8 24 25 26 24 25 26 1 4 1 4 18 33 18 33 19 34 19 34 21 35 21 35 21 35 20 36 20 36 20 37 20 37 39 40 39 40 19 38 19 38 18 38 18 -0.8357 178.838 179.1671 -1.1591 -179.9174 0.489 0.0799 -179.5137 95.4603 -84.8124 -84.537 95.1902 179.7747 -0.4451 -1.6216 178.1585 -179.4202 0.1665 1.9706 -178.4427 -83.7972 36.3726 154.5219 94.9222 -144.9081 -26.7588 111.9797 -68.4418 -114.8972 64.6813 -51.376 69.9288 -169.3338 174.8437 -63.8515 56.8859 51.2816 169.1317 -70.0518 -175.0677 -57.2177 63.5989 -179.9165 0.5081 0.4238 -179.1516 -56.3287 -176.9835 62.9864 123.3386 2.6838 -117.3463 0.2841 -179.4848 179.8628 0.0939 -179.7226 1.1975 0.5536 -178.5263 179.6552 -1.251 -0.6211 178.4727 -115.0974 65.8532 127.0119 -52.0376 4.4912 -174.5582 -0.0719 -179.6981 178.9969 -0.6294 0.2067 179.7392 -178.8768 0.6557 -178.8285 1.5743 0.1748 -179.4224 -0.3352 -179.8292 179.2897 -0.2043 0.2673 179.7613 -179.2634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 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1.111062 7.021784 7.388257 5.167777 8.378659 8.687441 9.126356 6.395965 4.909518 6.103059 5.331489 4.278147 5.689608 3.831984 2.701189 3.136832 1.801224 1.802783 0.000000 6.109895 3.393451 2.693119 4.348334 5.619116 3.477128 4.527327 4.944325 3.268345 2.172660 5.367838 3.781830 6.873139 6.084543 1.094990 3.441296 5.498795 2.186281 3.924788 3.447251 5.676251 6.322965 5.436506 3.152228 4.692520 4.250486 6.827195 7.381234 7.633529 5.397402 6.937912 6.586581 0.000000 6.096481 3.663379 2.694177 4.454243 5.428305 3.335440 4.404041 4.930598 3.423592 2.173218 5.578226 3.540506 5.832352 6.725297 3.441745 1.095280 6.714146 3.924430 2.186242 3.446910 7.314981 6.069848 5.348406 3.954834 4.475744 2.898490 5.105884 6.362301 6.662502 6.723790 7.443700 7.261112 4.336887 0.000000 2.924730 4.363001 4.906083 2.874339 5.251386 5.114836 4.397418 3.153127 3.913338 6.121386 2.224792 6.510972 5.984882 5.060952 6.451319 7.218251 1.098761 7.786832 8.432579 8.683907 2.135999 2.533583 3.122988 6.784066 6.763136 7.282937 6.472163 5.538859 6.871468 4.940727 6.096631 4.425475 5.855136 7.266930 0.000000 8.509432 5.071978 4.653857 6.600655 7.760681 5.484250 6.743859 7.289837 5.315660 3.431216 7.553643 5.318148 8.921527 8.353284 2.174715 3.924553 7.770889 1.095222 3.442586 2.180572 7.733749 8.531933 7.376864 4.524265 6.293489 5.376576 8.689709 9.550692 9.615047 7.662981 9.092817 8.975753 2.517392 5.019557 8.256757 0.000000 8.499703 5.258284 4.654494 6.671587 7.622205 5.394579 6.660861 7.280431 5.413466 3.431738 7.705902 5.147414 8.143404 8.831170 3.925252 2.175058 8.676801 3.442854 1.095285 2.180698 9.010092 8.346335 7.313306 5.116067 6.131449 4.381826 7.409218 8.783992 8.860250 8.650192 9.484118 9.482395 5.019982 2.517099 9.314645 4.349103 0.000000 9.479539 5.815210 5.372594 7.508602 8.570884 6.210429 7.576213 8.210761 6.130294 3.912163 8.506631 5.861316 9.438788 9.499130 3.441793 3.441521 9.107344 2.179732 2.179401 1.095435 9.183624 9.362167 8.149287 5.344960 6.881959 5.426379 8.922541 10.125102 10.124926 9.030364 10.175805 10.188632 4.353651 4.353260 9.718044 2.512069 2.512106 0.000000 5.323859 4.721925 6.059735 4.448450 7.435695 6.705627 6.384362 5.263841 4.905632 6.881230 3.536317 8.045209 8.304971 7.275771 6.843935 7.998560 2.142477 7.950109 8.962305 8.943386 1.096151 4.195593 3.759533 8.072467 8.520207 8.761216 8.680489 7.945928 9.227226 6.920746 8.326765 6.760830 6.158844 8.258942 2.487775 8.191881 9.873882 9.845923 0.000000 5.312242 3.423865 5.296481 3.804168 7.384053 6.226170 6.121711 4.998673 3.968299 5.962627 2.791570 7.609252 8.138798 7.597170 6.089848 6.865907 2.143092 7.100862 7.776461 7.884082 1.096718 3.616783 2.465233 7.712732 8.252389 8.123720 8.277712 7.828189 9.168319 7.341583 8.698082 7.214040 5.663033 7.059161 3.118957 7.475910 8.586471 8.761897 1.870074 0.000000 0.4068060 0.2398804 0.1695490 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= 241 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12049 LenP2D= 38346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.78D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -934.087366246152 -933.746683432164 0.340682813989 -934.407873901061 -0.661190468898 -934.498451705450 -0.090577804388 -934.550018247135 -0.051566541686 -934.558446578316 -0.008428331181 -934.559703505198 -0.001256926882 -934.559797736755 -0.000094231556 -934.559811739526 -0.000014002771 -934.559940651109 -0.000128911583 -934.559942003100 -0.000001351992 -934.559941511095 0.000000492005 -934.559944769031 -0.000003257936 -934.559944961171 -0.000000192140 -934.559944971168 -0.000000009997 -934.559944971391 -0.000000000224 -934.559944971391 0.000000000000 -934.559944971432 -0.000000000041 -934.559944971 18 9.306461633395e+02 -5.551258104088e+03 1.999202624910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. 1.14590198e+00 9.27609748e-01 3.17112011e-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 8 8 7 7 7 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 -0.078279411 0.000146819 -0.003229237 0.035429085 -0.056017510 -0.010872158 -0.006289326 0.002027530 0.001100188 0.010273339 0.002059115 -0.000334089 -0.014230486 -0.012961145 -0.003350706 0.010590260 -0.017000333 -0.003195681 -0.008442636 0.013581417 0.002315950 0.071006552 -0.007412825 0.000698587 -0.027836166 0.052664980 0.008880388 -0.016299824 -0.003020563 -0.001691698 -0.001982850 0.003403061 -0.014768716 -0.001116990 0.020803314 0.004589680 0.003243794 0.006863321 0.000231650 0.003114222 0.006442233 0.002868831 -0.004477532 -0.000944732 0.001127459 -0.004214359 -0.000187798 -0.001737818 -0.002994713 0.017927626 -0.008361776 0.005406901 -0.002237043 0.010281903 0.006526410 0.002590904 -0.009526010 0.010474983 0.000192619 0.000584273 0.003755667 -0.021507893 0.010271519 0.007008021 0.002682444 0.005220818 -0.003012043 0.006110833 0.007157764 0.003489101 -0.002930297 0.001067949 -0.001976763 -0.008201236 -0.001970176 0.003590586 -0.002205884 -0.001822637 0.002236040 0.000585738 -0.001455761 -0.002431863 -0.003539117 0.001216235 -0.001236179 0.003140621 0.000710789 0.002112632 -0.000126775 0.001794705 -0.001237508 0.003146420 0.000555981 -0.002353924 -0.002641000 -0.002737659 -0.003248819 -0.000618702 0.002077699 -0.003048769 0.000508097 -0.002520173 -0.002899513 0.000072008 0.003609390 0.001840632 -0.000695370 0.003158405 0.002170013 0.000768608 -0.002958775 0.004198101 0.000021928 0.000219797 -0.005444608 -0.001251144 0.010765234 0.006587944 -0.002240270 -0.009972124 0.078279411 0.014098873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -934.574071786268 -934.574217155269 -0.000145369001 -934.574217292212 -0.000000136944 -934.574269380084 -0.000052087872 -934.574270586272 -0.000001206188 -934.574269701257 0.000000885016 -934.574272746009 -0.000003044752 -934.574272947024 -0.000000201016 -934.574272949440 -0.000000002416 -934.574272949852 -0.000000000412 -934.574272949860 -0.000000000008 -934.574272949862 -0.000000000002 -934.574272950 12 9.299402790505e+02 -5.532090048401e+03 1.990007291830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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 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 -18.743987 -18.738206 -14.070137 -14.054780 -13.996792 -10.039773 -10.005842 -9.978211 -9.965152 -9.940396 -9.932964 -9.925824 -9.925178 -9.924420 -9.924029 -9.923618 -9.906091 -9.905173 -9.904169 -9.903210 -9.892706 -0.983869 -0.948455 -0.899499 -0.858890 -0.840298 -0.791334 -0.730809 -0.715781 -0.694542 -0.688679 -0.665822 -0.632045 -0.626888 -0.601792 -0.590704 -0.568215 -0.561635 -0.538281 -0.511253 -0.504673 -0.492164 -0.457458 -0.443486 -0.433617 -0.420426 -0.419936 -0.408532 -0.404488 -0.395599 -0.393496 -0.392355 -0.384543 -0.383057 -0.372599 -0.366838 -0.354876 -0.350917 -0.346796 -0.340085 -0.337737 -0.332888 -0.328244 -0.324074 -0.323127 -0.318900 -0.309333 -0.288011 -0.247197 -0.244082 -0.238644 -0.228135 -0.226124 -0.210518 -0.204716 -0.164850 -0.069816 -0.058888 -0.055120 -0.033087 -0.026207 0.054700 0.062137 0.071768 0.082107 0.092045 0.105724 0.109240 0.111961 0.117078 0.119487 0.121948 0.122791 0.125305 0.128218 0.131862 0.135781 0.141830 0.147523 0.151721 0.161601 0.164961 0.173079 0.174865 0.178017 0.179494 0.186730 0.191462 0.203382 0.207875 0.214941 0.215587 0.218530 0.225206 0.228598 0.237628 0.241590 0.252755 0.260880 0.263103 0.267234 0.269171 0.274375 0.285132 0.295269 0.304148 0.309359 0.311558 0.319325 0.328288 0.330756 0.332761 0.333613 0.337802 0.346510 0.351556 0.357878 0.358284 0.364449 0.367344 0.380718 0.384058 0.386608 0.391657 0.403992 0.407659 0.412526 0.421881 0.424160 0.430157 0.440396 0.462891 0.468313 0.472419 0.484772 0.488685 0.506656 0.516352 0.519198 0.521561 0.548421 0.555553 0.558403 0.566445 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13251 0.85917 0.96984 0.86776 1.02757 1.30428 1.04711 0.22305 0.44126 0.39248 1.13252 0.85916 0.97282 0.86126 1.21862 1.09945 1.06396 0.36589 0.28507 0.38951 1.15915 0.83098 0.81452 0.78322 0.96419 0.97470 1.15795 0.14402 0.08686 0.42726 1.15927 0.83089 0.82775 0.73458 0.95899 0.97968 1.12878 0.02933 0.11893 0.42769 1.15927 0.83099 0.81321 0.80221 1.07040 1.05259 0.91521 0.23464 0.26043 0.08763 1.17450 0.81383 0.76852 0.36208 0.92794 0.83638 0.76028 -0.02235 -0.05082 0.18020 1.17426 0.81399 0.73956 0.44373 0.89102 0.84372 0.87016 -0.10156 -0.02198 0.25783 1.17453 0.81385 0.78920 0.24479 0.85899 0.87444 0.75955 0.06245 0.08129 0.17198 1.17443 0.81433 0.78852 0.16041 0.85586 0.85498 0.79867 0.10701 0.08506 0.16075 1.17437 0.81397 0.76166 0.35438 0.78797 0.84473 0.93670 -0.16119 0.15285 -0.12819 1.17429 0.81419 0.73595 0.68570 0.93814 0.79456 0.91735 0.13844 0.09423 0.13593 1.17415 0.81423 0.72259 0.71991 0.93738 0.88854 0.92334 0.21002 0.18537 0.20505 1.17430 0.81431 0.73241 0.70644 0.91826 0.92181 0.83136 0.20415 0.19617 0.13546 1.17430 0.81431 0.73245 0.70624 0.89572 0.94879 0.82744 0.18859 0.21535 0.13140 1.17440 0.81402 0.75572 0.53684 0.92760 0.77187 0.91222 0.05997 0.21936 0.16317 1.17439 0.81403 0.75526 0.53415 0.92391 0.77506 0.91453 0.05324 0.23899 0.16732 1.17449 0.81416 0.76324 0.44032 0.83605 0.88736 0.84668 0.15042 0.05723 0.05753 1.17442 0.81414 0.75644 0.52986 0.91443 0.76788 0.92129 0.00439 0.23013 0.10272 1.17442 0.81414 0.75632 0.52896 0.91653 0.76796 0.91933 0.01986 0.22718 0.08995 1.17443 0.81416 0.75678 0.53998 0.94314 0.76170 0.89489 0.13697 0.21577 -0.00528 1.17448 0.81427 0.75764 0.58953 0.83448 0.88627 0.88120 0.22728 0.15013 0.24324 0.50620 0.24319 0.50766 0.25419 0.50630 0.24457 0.50046 0.21142 0.50665 0.24291 0.51371 0.26585 0.50793 0.24951 0.51339 0.27386 0.51362 0.26571 0.51337 0.27464 0.50768 0.24731 0.51289 0.23452 0.51344 0.23412 0.51341 0.23815 0.51497 0.25272 0.51504 0.25269 0.51512 0.25165 0.51289 0.27406 0.51143 0.26100 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 O O N N N 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 -0.265026 -0.248259 -0.342862 -0.195895 -0.226593 0.249439 0.089276 0.168924 0.199992 0.462753 -0.428778 -0.780565 -0.634677 -0.634603 -0.335162 -0.350881 -0.027478 -0.215706 -0.214636 -0.232538 -0.558513 0.250606 0.238153 0.249131 0.288122 0.250441 0.220442 0.242555 0.212753 0.220668 0.211996 0.245013 0.252597 0.252438 0.248436 0.232311 0.232277 0.233227 0.213051 0.227572 0.00000 1.27256167e+00 1.11158188e+00 3.39189448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2345 2.8254 0.8621 4.3804 -120.5431 -124.6847 -115.6254 3.1154 -1.2554 -4.4080 -0.2587 -4.4003 4.6590 3.1154 -1.2554 -4.4080 138.4655 -18.5735 4.6695 -27.2291 12.5700 13.9197 14.1202 -8.8443 6.8854 -9.8839 -4903.1465 -2959.1285 -621.9720 -55.8475 -11.5555 -53.3481 -14.9843 25.5343 9.9418 -1397.8835 -888.6245 -582.7542 -41.3062 -7.9080 14.0084 0 -934.5742729 5.503E-9 2.029E-5 -0.1923111,-3.2715374,3.4638485,2.3162017,-0.9333873,-3.2772571 C01 [X(C16H19N3O2)] 1.2725617 1.1115819 0.3391894 @ 0.000023482 0.000008555 -0.000006003 -0.000024827 0.000020545 0.000004567 -0.000000371 -0.000042058 -0.000008038 -0.000041751 0.000044688 0.000005106 -0.000051808 -0.000017649 -0.000003707 -0.000049062 0.000043245 -0.000000307 0.000063967 0.000047743 0.000011326 -0.000040556 -0.000083095 -0.000008584 0.000101017 -0.000013997 0.000000182 -0.000013712 0.000005340 0.000002946 -0.000011417 -0.000000527 -0.000011610 -0.000003806 -0.000018589 -0.000010872 0.000027547 -0.000004938 0.000029717 0.000044164 0.000003593 -0.000035604 0.000000452 -0.000004113 0.000002562 0.000003764 0.000002235 0.000006431 -0.000003202 0.000002656 -0.000005616 -0.000000988 -0.000002694 0.000012854 0.000004741 0.000003735 0.000000381 0.000005655 0.000004161 0.000007685 -0.000009339 0.000020525 -0.000016337 0.000006832 -0.000008527 -0.000010350 0.000000275 0.000004954 -0.000001293 -0.000004566 0.000004678 0.000012206 0.000000162 0.000003998 0.000006001 -0.000000819 0.000003553 0.000010510 -0.000001058 0.000002381 -0.000007481 -0.000004603 -0.000001911 -0.000007351 -0.000002682 0.000005444 -0.000003277 -0.000007882 -0.000004810 0.000005603 -0.000009099 0.000000313 0.000001571 -0.000014096 -0.000007243 -0.000003272 -0.000004451 -0.000001147 0.000004187 0.000001397 0.000004472 0.000001303 0.000000579 -0.000002751 -0.000004365 -0.000001929 -0.000000365 0.000008807 0.000003902 0.000004686 0.000006332 0.000002476 0.000002520 0.000009655 0.000002818 -0.000014768 0.000000668 0.000008798 -0.000014836 -0.000006532 266.19009999999986 AuxInfo=1/0/N:21,12,13,14,17,20,18,19,15,16,11,6,10,7,8,9,5,4,3,1,2/E:(3,4)(7,8)(9,10)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNC3C3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s4s7;s2s3s4;s3;s4;s6;s5;s5;s10;s10;s11;s15;s16;s18s19;s17;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000208428 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:21,12,13,14,17,20,18,19,15,16,11,6,10,7,8,9,5,4,3,1,2/E:(3,4)(7,8)(9,10)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNC3C3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s4s7;s2s3s4;s3;s4;s6;s5;s5;s10;s10;s11;s15;s16;s18s19;s17;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29657.inp" -scrdir="/scratch/" chk=000208428-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 000208428 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 16 16 14 14 14 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 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 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000108 0.000024 0.085555 0.022037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.882778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.5681897721 248 580 248 76 76 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 40 40 40 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 0 266.19009999999986 AuxInfo=1/0/N:21,12,13,14,17,20,18,19,15,16,11,6,10,7,8,9,5,4,3,1,2/E:(3,4)(7,8)(9,10)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNC3C3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s4s7;s2s3s4;s3;s4;s6;s5;s5;s10;s10;s11;s15;s16;s18s19;s17;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690159 0.000000 4.109219 2.348558 0.000000 2.340737 2.349447 2.388686 0.000000 2.904563 5.594795 3.746434 3.786793 0.000000 3.661436 3.643163 1.409479 2.798525 2.453975 0.000000 2.427181 4.154842 2.426029 2.461840 1.440015 1.389668 0.000000 1.271544 3.676189 2.838905 1.432897 2.515025 2.480853 1.471311 0.000000 3.654519 1.260705 1.425669 1.407867 4.334431 2.497427 2.894430 2.523084 0.000000 5.568493 2.734955 1.460436 3.709266 4.948895 2.495081 3.766020 4.298895 2.444118 0.000000 2.765469 2.795905 3.758012 1.495552 5.018468 4.293698 3.831214 2.504704 2.477711 4.921767 0.000000 4.958982 4.845300 2.498356 4.303803 2.914904 1.507300 2.534659 3.883404 3.842969 2.861244 5.798559 0.000000 3.191246 6.358569 4.668417 4.448668 1.484601 3.473019 2.457801 3.147534 5.132241 5.864353 5.515391 3.879824 0.000000 3.137414 6.359817 4.690458 4.426172 1.485117 3.498710 2.461996 3.119514 5.131462 5.903658 5.459983 3.916866 2.479571 0.000000 6.387624 3.297464 2.481715 4.509900 5.753472 3.396873 4.633691 5.147886 3.249935 1.411225 5.602273 3.555359 6.868022 6.456821 0.000000 6.380127 3.457148 2.482000 4.567885 5.648379 3.314994 4.565541 5.140164 3.339057 1.411248 5.717397 3.411189 6.299214 6.806611 2.454466 0.000000 3.313332 3.534333 4.540233 2.493617 5.611344 5.033504 4.534305 3.257619 3.338275 5.641379 1.517670 6.485456 6.320745 5.677329 5.997172 6.660814 0.000000 7.776860 4.338233 3.773591 5.844722 7.014426 4.652035 5.958077 6.526709 4.517492 2.438733 6.870538 4.528709 8.082776 7.753080 1.412339 2.829361 7.271115 0.000000 7.771106 4.461692 3.774219 5.890171 6.928509 4.592736 5.905426 6.521023 4.582697 2.439269 6.965414 4.416221 7.606239 8.045957 2.829997 1.412611 7.827219 2.449412 0.000000 8.384346 4.833651 4.277160 6.431450 7.526962 5.140373 6.496829 7.115393 5.064478 2.816730 7.470356 4.892254 8.407155 8.463585 2.449752 2.449414 8.096536 1.414500 1.414274 0.000000 4.664068 3.779896 5.245553 3.536201 6.824482 5.965121 5.676941 4.504407 3.990513 6.101132 2.535449 7.363961 7.616526 6.862191 6.230303 7.132071 1.355416 7.367607 8.143856 8.250664 0.000000 2.397265 3.742221 4.435006 2.093410 4.998794 4.732839 4.013029 2.581293 3.294722 5.693726 1.103936 6.225121 5.221871 5.438748 6.510265 6.372418 2.162410 7.794830 7.681128 8.313083 3.283287 0.000000 3.773062 2.361443 3.930389 2.103910 5.829010 4.747639 4.542238 3.362662 2.529184 4.854452 1.100778 6.212604 6.283998 6.414569 5.540458 5.491792 2.169104 6.678687 6.639517 7.165130 2.666638 1.810663 0.000000 5.640028 5.011260 2.789926 4.789682 3.711518 2.169419 3.284017 4.532186 4.153337 2.781635 6.247740 1.104889 4.847986 4.428275 3.021199 3.514505 6.749901 3.882489 4.276281 4.431921 7.482176 6.816674 6.626560 0.000000 4.921325 5.718330 3.390455 4.789248 2.367308 2.116100 2.578058 4.045773 4.609930 3.943737 6.261353 1.100296 3.282894 3.279217 4.591596 4.466829 6.899388 5.566391 5.463601 5.946308 7.888263 6.549583 6.814357 1.807448 0.000000 5.613812 5.074288 2.838210 4.810088 3.646230 2.171613 3.252526 4.518750 4.200623 2.858818 6.283004 1.105061 4.292543 4.828353 3.740335 2.918196 7.144001 4.481789 3.823500 4.516115 7.998102 6.677871 6.554454 1.775115 1.801075 0.000000 3.696877 6.148495 4.440643 4.498477 2.125694 3.350635 2.662507 3.418502 4.985855 5.504708 5.623693 3.666297 1.104175 3.424050 6.647514 5.706072 6.635230 7.771818 6.985190 7.919029 7.890881 5.355975 6.232560 4.737843 3.227867 3.798184 0.000000 2.636688 6.438492 5.091307 4.322881 2.173019 4.073887 2.854674 3.001813 5.257812 6.406348 5.129634 4.765360 1.111683 2.817742 7.432413 6.878231 5.923259 8.709211 8.242345 9.067084 7.264076 4.643216 5.950131 5.714454 4.281168 5.199753 1.801206 0.000000 4.122397 7.404665 5.590863 5.512249 2.118449 4.297394 3.383406 4.176037 6.166018 6.703543 6.575949 4.400053 1.105892 2.699958 7.643709 7.110767 7.297855 8.810368 8.352874 9.126601 8.597186 6.261604 7.374423 5.310602 3.580820 4.795906 1.788830 1.801729 0.000000 3.613856 6.147459 4.477862 4.456776 2.125752 3.394375 2.666858 3.370904 4.981320 5.574279 5.526591 3.733008 3.423815 1.104156 5.899886 6.625864 5.548899 7.173736 7.780378 8.019981 6.599316 5.709027 6.451982 3.974496 3.222491 4.772530 4.236272 3.832823 3.684066 0.000000 4.083921 7.404336 5.606367 5.494345 2.117385 4.314844 3.384995 4.155801 6.164004 6.733971 6.531235 4.427632 2.700805 1.105911 7.277462 7.554546 6.757089 8.508553 8.745925 9.173480 7.946601 6.443210 7.485201 4.930399 3.572392 5.270254 3.682971 3.143163 2.447626 1.788628 0.000000 2.567071 6.442884 5.115689 4.300447 2.172780 4.099421 2.860025 2.972015 5.259818 6.447883 5.067570 4.799151 2.815350 1.111062 7.021784 7.388256 5.167776 8.378658 8.687441 9.126356 6.395965 4.909517 6.103058 5.331488 4.278147 5.689608 3.831984 2.701189 3.136832 1.801224 1.802783 0.000000 6.109895 3.393451 2.693119 4.348334 5.619116 3.477127 4.527328 4.944325 3.268345 2.172661 5.367838 3.781830 6.873138 6.084543 1.094989 3.441296 5.498796 2.186281 3.924788 3.447251 5.676251 6.322965 5.436506 3.152228 4.692520 4.250485 6.827196 7.381234 7.633528 5.397402 6.937911 6.586581 0.000000 6.096481 3.663379 2.694178 4.454244 5.428306 3.335441 4.404042 4.930598 3.423592 2.173218 5.578226 3.540506 5.832352 6.725297 3.441746 1.095281 6.714146 3.924430 2.186242 3.446910 7.314982 6.069849 5.348406 3.954834 4.475745 2.898490 5.105885 6.362302 6.662502 6.723790 7.443700 7.261113 4.336887 0.000000 2.924730 4.363002 4.906082 2.874339 5.251386 5.114836 4.397419 3.153127 3.913339 6.121387 2.224792 6.510973 5.984882 5.060952 6.451320 7.218251 1.098762 7.786832 8.432579 8.683908 2.135999 2.533583 3.122988 6.784066 6.763136 7.282938 6.472164 5.538859 6.871468 4.940728 6.096631 4.425474 5.855137 7.266930 0.000000 8.509431 5.071978 4.653857 6.600655 7.760681 5.484250 6.743859 7.289836 5.315660 3.431216 7.553643 5.318147 8.921526 8.353284 2.174715 3.924553 7.770889 1.095222 3.442586 2.180572 7.733749 8.531933 7.376863 4.524265 6.293489 5.376576 8.689709 9.550691 9.615047 7.662981 9.092816 8.975753 2.517392 5.019557 8.256758 0.000000 8.499703 5.258284 4.654495 6.671587 7.622205 5.394579 6.660862 7.280431 5.413466 3.431738 7.705902 5.147413 8.143403 8.831170 3.925252 2.175059 8.676801 3.442855 1.095286 2.180698 9.010092 8.346335 7.313306 5.116067 6.131449 4.381826 7.409218 8.783992 8.860249 8.650191 9.484117 9.482395 5.019983 2.517099 9.314646 4.349103 0.000000 9.479539 5.815210 5.372594 7.508602 8.570884 6.210430 7.576213 8.210761 6.130294 3.912163 8.506631 5.861316 9.438788 9.499130 3.441794 3.441521 9.107344 2.179733 2.179401 1.095435 9.183624 9.362167 8.149287 5.344961 6.881960 5.426379 8.922541 10.125102 10.124926 9.030364 10.175805 10.188633 4.353651 4.353260 9.718045 2.512070 2.512107 0.000000 5.323860 4.721926 6.059734 4.448450 7.435696 6.705627 6.384363 5.263841 4.905632 6.881231 3.536318 8.045210 8.304971 7.275771 6.843935 7.998560 2.142477 7.950109 8.962306 8.943386 1.096151 4.195593 3.759534 8.072467 8.520207 8.761217 8.680490 7.945928 9.227226 6.920746 8.326765 6.760830 6.158844 8.258943 2.487776 8.191881 9.873882 9.845924 0.000000 5.312241 3.423865 5.296480 3.804168 7.384054 6.226170 6.121712 4.998673 3.968299 5.962627 2.791570 7.609252 8.138798 7.597170 6.089848 6.865907 2.143092 7.100862 7.776461 7.884082 1.096718 3.616782 2.465233 7.712732 8.252389 8.123720 8.277712 7.828189 9.168318 7.341583 8.698082 7.214039 5.663034 7.059162 3.118957 7.475911 8.586471 8.761897 1.870075 0.000000 C16H19N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:21,12,13,14,17,20,18,19,15,16,11,6,10,7,8,9,5,4,3,1,2/E:(3,4)(7,8)(9,10)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNC3C3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s4s7;s2s3s4;s3;s4;s6;s5;s5;s10;s10;s11;s15;s16;s18s19;s17;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4068060 0.2398804 0.1695490 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= 13530 NPrTT= 69133 LenC2= 12049 LenP2D= 38346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.78D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -934.095991639628 -933.581057632233 0.514934007395 -934.298809747433 -0.717752115200 -934.565171037129 -0.266361289696 -934.568872808373 -0.003701771243 -934.573428899099 -0.004556090727 -934.574111978684 -0.000683079585 -934.574220901608 -0.000108922924 -934.574247427202 -0.000026525594 -934.574250084840 -0.000002657639 -934.574292477842 -0.000042393002 -934.574295762232 -0.000003284390 -934.574294191344 0.000001570888 -934.574296258178 -0.000002066834 -934.574296315957 -0.000000057779 -934.574296317426 -0.000000001469 -934.574296317584 -0.000000000158 -934.574296317604 -0.000000000020 -934.574296317631 -0.000000000027 -934.574296318 19 9.299401555690e+02 -5.532089889365e+03 1.990007247707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 5.28D+02 1.39D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.60D+02 2.68D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.87D-01 5.33D-02. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.30D-04 1.47D-03. 81 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 4.24D-08 1.86D-05. 11 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.45D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.16D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.537 -8.862 194.099 -0.447 10.625 149.114 487.665 -33.928 324.123 -7.890 26.878 280.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5444.500S 2017-11-10T06:16:06.000+01:00 -18.74398 -18.73821 -14.07014 -14.05478 -13.99680 -10.03977 -10.00584 -9.97821 -9.96515 -9.94039 -9.93297 -9.92583 -9.92518 -9.92442 -9.92403 -9.92362 -9.90609 -9.90517 -9.90417 -9.90321 -9.89270 -0.98387 -0.94846 -0.89950 -0.85889 -0.84030 -0.79134 -0.73081 -0.71578 -0.69454 -0.68868 -0.66582 -0.63205 -0.62689 -0.60179 -0.59070 -0.56822 -0.56164 -0.53828 -0.51125 -0.50467 -0.49216 -0.45746 -0.44349 -0.43362 -0.42043 -0.41994 -0.40853 -0.40449 -0.39560 -0.39350 -0.39235 -0.38454 -0.38306 -0.37260 -0.36684 -0.35488 -0.35092 -0.34680 -0.34009 -0.33774 -0.33289 -0.32824 -0.32407 -0.32313 -0.31890 -0.30933 -0.28801 -0.24720 -0.24408 -0.23864 -0.22814 -0.22612 -0.21052 -0.20471 -0.16485 -0.06982 -0.05889 -0.05512 -0.03308 -0.02621 0.05470 0.06213 0.07177 0.08211 0.09205 0.10572 0.10924 0.11196 0.11708 0.11949 0.12195 0.12279 0.12531 0.12822 0.13186 0.13578 0.14183 0.14752 0.15172 0.16160 0.16496 0.17308 0.17487 0.17802 0.17949 0.18673 0.19146 0.20338 0.20787 0.21493 0.21559 0.21853 0.22521 0.22860 0.23762 0.24159 0.25275 0.26089 0.26310 0.26724 0.26917 0.27438 0.28513 0.29527 0.30414 0.30936 0.31156 0.31931 0.32828 0.33076 0.33276 0.33361 0.33780 0.34651 0.35155 0.35788 0.35828 0.36445 0.36733 0.38072 0.38405 0.38661 0.39165 0.40399 0.40765 0.41252 0.42188 0.42416 0.43016 0.44040 0.46289 0.46832 0.47242 0.48477 0.48868 0.50665 0.51634 0.51921 0.52155 0.54841 0.55555 0.55840 0.56645 0.57014 0.59706 0.60324 0.60777 0.61222 0.62197 0.64394 0.64840 0.67448 0.68304 0.69689 0.70560 0.72963 0.74607 0.75664 0.78718 0.80289 0.83112 0.84294 0.84584 0.86921 0.87407 0.88736 0.90047 0.90867 0.91173 0.92036 0.93247 0.94471 0.95436 0.96676 0.98161 1.01294 1.02943 1.03555 1.05881 1.07780 1.09232 1.10168 1.10643 1.11263 1.11967 1.13262 1.13632 1.15360 1.16248 1.17216 1.17423 1.18720 1.19558 1.21523 1.23239 1.24479 1.29755 1.31769 1.33701 1.36181 1.46938 1.50454 1.52760 1.58090 1.73172 1.77474 22.28601 22.38126 22.41357 22.41773 22.52167 22.54400 22.58004 22.59143 22.59361 22.60015 22.61369 22.64430 22.65501 22.69156 22.72984 22.75866 31.50330 31.53642 31.59366 41.56802 41.58866 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 O O N N N 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 -0.265022 -0.248246 -0.342829 -0.195885 -0.226624 0.249408 0.089306 0.168933 0.199924 0.462673 -0.428826 -0.780579 -0.634632 -0.634600 -0.335153 -0.350842 -0.027452 -0.215699 -0.214634 -0.232534 -0.558516 0.250619 0.238167 0.249138 0.288129 0.250446 0.220439 0.242552 0.212749 0.220667 0.211999 0.245020 0.252602 0.252436 0.248427 0.232313 0.232277 0.233224 0.213047 0.227578 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 O O N N N C C C C C C C C C C C C C C C C -0.265022 -0.248246 -0.342829 -0.195885 -0.226624 0.249408 0.089306 0.168933 0.199924 0.462673 0.059961 0.007134 0.041108 0.043086 -0.082551 -0.098406 0.220975 0.016614 0.017643 0.000690 -0.117890 0.00000 -1.26040563e+00 -1.11346679e+00 3.76436908e-01 2.56536587e+02 -8.86174674e+00 1.94099361e+02 -4.46899935e-01 1.06253214e+01 1.49114251e+02 -5.9466 -4.6532 -0.0006 -0.0005 0.0008 5.8261 19.0890 32.9166 42.3668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9716 32.9021 42.3471 49.9396 64.9831 71.9206 75.2360 88.8053 152.1700 159.2804 172.0753 181.9480 200.6506 203.7897 210.6614 242.8393 256.0423 287.9395 303.9725 343.6127 361.7133 382.3812 404.2043 407.4171 413.4098 416.6546 460.4932 492.5222 495.3483 507.4656 579.0816 597.2956 615.0875 625.2259 688.2287 691.3787 706.7455 722.8185 767.6570 778.6467 784.1641 846.9945 863.9805 902.2647 925.4456 931.0082 956.3233 968.7670 976.3235 990.4509 997.7691 1004.6052 1012.1844 1027.3730 1033.8410 1051.4663 1063.9530 1076.6185 1078.3693 1085.7301 1119.6804 1142.6287 1144.8635 1173.6944 1179.7816 1183.2447 1193.4523 1246.5284 1276.8580 1285.5152 1309.4991 1314.4840 1335.6011 1350.0913 1376.5221 1380.4262 1392.6644 1413.3271 1424.9748 1433.7528 1438.3239 1440.7890 1447.2047 1455.4069 1467.3666 1476.4517 1481.6302 1486.7675 1499.6890 1559.5075 1599.2472 1600.9912 1614.3069 1628.3967 1660.0812 2934.9855 2942.6626 2988.6523 3030.1959 3032.0944 3033.5382 3068.4309 3074.1517 3078.8074 3089.9460 3106.0773 3114.6738 3123.3629 3132.2326 3139.8155 3150.6574 3159.6020 3171.9685 3200.0093 3.7320 3.9511 3.9473 3.7707 4.3240 4.8141 3.4873 2.8606 4.1093 2.6662 3.2033 1.9393 1.4244 1.2491 1.0872 4.7808 3.3423 2.8859 4.2743 4.4208 3.3736 3.1560 3.7261 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