Gaussian 09 GINC-KIMIK2029 CBGUSER 000260876 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.2938999999997 0 1 AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,9,15,12,18,11,8,14,13,10,5,7,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1/rA:42SO1O1NN2NNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s1s4s5;s5s8;s9;s2s6s8;s3s7s11;s1;s12;s12;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s9;s9;s6;s15;s15;s7;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25781.inp" -scrdir="/scratch/" chk=000260876.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 000260876 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 11 12 12 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 10 15 13 14 8 9 10 10 11 7 13 29 14 32 11 13 12 27 28 14 16 17 18 30 31 19 33 20 34 22 23 21 35 21 36 37 24 38 25 39 26 40 26 41 42 1.7364 1.826 1.2192 1.209 1.3944 1.4778 1.3997 1.3659 1.3802 1.4178 1.4245 1.0347 1.4447 1.0358 1.417 1.4596 1.5101 1.1241 1.1168 1.4701 1.4014 1.4025 1.4912 1.109 1.1115 1.398 1.0896 1.3968 1.0952 1.4045 1.4044 1.3985 1.089 1.399 1.0893 1.0889 1.397 1.0896 1.3971 1.0892 1.3987 1.0892 1.3986 1.0892 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 9 10 7 7 13 6 6 14 4 4 11 4 4 4 12 12 27 1 1 4 5 5 8 9 9 16 2 2 6 3 3 7 1 1 1 18 18 30 12 12 19 12 12 20 15 15 22 16 16 21 17 17 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 1 4 4 4 5 6 6 6 7 7 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120.2108 119.8188 119.9704 119.8895 120.0534 120.0571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 9 9 10 10 8 8 8 10 10 10 8 8 9 9 11 11 10 10 13 13 29 29 7 7 29 29 6 6 32 32 4 4 13 13 4 4 11 11 4 4 27 27 28 28 5 5 8 8 9 9 17 17 9 9 16 16 1 1 30 30 31 31 12 12 33 33 12 12 34 34 15 15 23 23 15 15 22 22 16 16 35 35 17 17 36 36 18 18 38 38 18 18 39 39 22 22 40 40 23 23 41 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 7 7 7 7 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 5 18 30 31 11 13 11 13 12 27 28 12 27 28 1 5 1 5 1 4 8 14 14 32 14 32 2 8 2 8 3 11 3 11 5 14 5 14 2 6 2 6 16 17 16 17 16 17 3 7 3 7 19 33 19 33 20 34 20 34 22 23 22 23 22 23 21 35 21 35 21 36 21 36 24 38 24 38 25 39 25 39 20 37 20 37 19 37 19 37 26 40 26 40 26 41 26 41 25 42 25 42 24 42 24 42 -168.9456 9.6423 -177.7365 60.3042 -56.0215 -177.9985 3.731 -0.8309 -179.1014 87.791 -33.2228 -148.8745 -88.7208 150.2654 34.6138 179.5379 0.7854 -3.4181 177.8294 -179.1139 -0.3923 -0.1566 -179.1979 29.5055 169.7446 171.3918 -48.3692 163.6192 -20.8042 23.0655 -161.3579 162.86 -21.3396 23.862 -160.3376 0.6346 179.7576 179.0532 -1.8238 0.7257 -174.3643 -177.2916 7.6184 91.6292 -88.8748 -148.4547 31.0412 -30.4498 149.0462 1.9644 -173.134 -176.984 7.9176 179.4015 -0.8406 -0.0911 179.6669 -179.3905 0.7008 0.1071 -179.8016 89.3968 -90.6711 -150.5506 29.3815 -30.3227 149.6094 0.023 179.8951 -179.737 0.1351 -0.055 -179.9989 179.8536 -0.0903 179.8118 -0.1925 -0.1207 179.8751 -179.8091 0.1667 0.1233 -179.9009 0.029 179.9724 -179.8428 0.1006 -0.0129 -179.9563 179.9309 -0.0125 0.0542 -179.8993 -179.9416 0.1049 -0.0595 179.901 179.9647 -0.0748 0.0102 -179.9285 179.9637 0.025 -0.0076 179.9311 -179.968 -0.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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 42 42 42 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= 18528 NPrTT= 94988 LenC2= 15146 LenP2D= 46348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.60D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00200 0.00261 0.00883 0.01007 0.01082 0.01169 0.01213 0.01228 0.01290 0.01493 0.01539 0.01570 0.01686 0.01987 0.02042 0.02062 0.02073 0.02085 0.02093 0.02103 0.02105 0.02106 0.02107 0.02110 0.02111 0.02113 0.02117 0.02117 0.02119 0.02161 0.02636 0.04214 0.04387 0.04737 0.06224 0.06369 0.06486 0.06874 0.10130 0.11180 0.13348 0.13790 0.15954 0.15991 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16014 0.16128 0.18020 0.21451 0.21994 0.22002 0.22003 0.22029 0.22455 0.22609 0.23482 0.23516 0.24555 0.24914 0.24960 0.24997 0.25000 0.25084 0.25267 0.25686 0.26758 0.28069 0.30391 0.31748 0.31761 0.32410 0.32581 0.32731 0.33108 0.34123 0.34255 0.34652 0.34865 0.34899 0.34904 0.34905 0.34910 0.34921 0.34936 0.34974 0.35145 0.35676 0.37106 0.38523 0.39129 0.40213 0.41477 0.41630 0.41636 0.41752 0.41810 0.42003 0.42399 0.44173 0.45135 0.45382 0.45491 0.45738 0.45905 0.45949 0.46076 0.46368 0.48035 0.50410 0.53277 0.86506 0.98652 RFO step: Lambda=-8.86768577D-08. 1 2 3 0.00168323 0.00000172 0.00000000 0.00000141 0.00000115 0.00000115 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.40050 3.65562 2.41430 2.38761 2.64246 2.82127 2.64551 2.55940 2.63022 2.67292 2.64354 1.93237 2.67315 1.93236 2.66811 2.75339 2.88481 2.08208 2.08841 2.77678 2.67914 2.68112 2.84624 2.07843 2.07762 2.67021 2.07206 2.66938 2.07179 2.68223 2.68226 2.67205 2.07054 2.67316 2.07075 2.07095 2.66887 2.07226 2.66853 2.07234 2.67310 2.07031 2.67326 2.07034 2.07056 1.70606 2.21780 1.84920 2.21589 1.82491 2.17578 2.04518 2.06081 2.19102 2.03697 2.05470 1.85015 2.24846 2.18363 1.98256 1.85405 1.85720 1.92552 1.93704 1.90361 2.13942 2.17708 1.96641 1.93410 2.21747 2.13161 2.10794 2.09227 2.08291 2.10584 2.23642 1.94091 2.09157 2.24871 1.94291 1.89844 1.84120 1.83776 1.98492 1.98670 1.90327 2.10122 2.09174 2.09022 2.09774 2.07890 2.10654 2.10337 2.10417 2.07564 2.09562 2.09203 2.09552 2.09879 2.09021 2.09417 2.09004 2.09582 2.09731 2.10444 2.08419 2.09456 2.10465 2.08465 2.09387 2.09574 2.09231 2.09512 2.09563 2.09260 2.09495 2.09026 2.09650 2.09642 -2.99993 0.11448 -3.13955 1.00805 -1.00384 -3.12218 0.06488 -0.00562 -3.10175 1.57095 -0.54889 -2.57577 -1.54053 2.62283 0.59594 3.12183 0.00445 -0.04476 3.12105 -3.11802 -0.00125 -0.00248 3.13557 0.00961 3.11639 3.09278 -0.08362 3.11292 -0.02136 0.03023 -3.10404 3.13427 -0.00592 0.02780 -3.11239 0.00519 -3.13307 3.10349 -0.03477 -0.01138 3.12221 -3.09954 0.03405 1.61026 -1.54347 -2.59350 0.53596 -0.48145 2.64801 0.02319 -3.11997 -3.12231 0.01772 3.13969 -0.00344 0.01016 -3.13296 -3.13928 -0.00107 -0.00965 3.12856 1.58338 -1.56355 -2.65374 0.48251 -0.45946 2.67679 -0.00409 3.14154 3.13903 0.00148 0.00309 3.13860 -3.13507 0.00044 3.13281 -0.00491 -0.00353 -3.14125 -3.13285 0.00476 0.00349 3.14109 -0.00257 -3.13853 3.13498 -0.00098 0.00307 3.13902 -3.13243 0.00352 0.00217 -3.13574 3.13987 0.00195 -0.00208 3.13602 -3.13967 -0.00156 -0.00071 -3.13892 3.13720 -0.00102 0.00067 3.13888 -3.13744 0.00078 -0.00008 0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00003 -0.00005 -0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00005 0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00004 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00021 0.00039 -0.00002 0.00002 0.00007 -0.00020 -0.00017 -0.00012 -0.00006 -0.00012 0.00010 0.00003 -0.00009 -0.00002 0.00016 0.00024 0.00012 -0.00141 -0.00148 -0.00301 -0.00053 -0.00013 0.00108 0.00149 -0.00042 -0.00024 0.00113 0.00130 -0.00023 -0.00031 -0.00040 -0.00048 0.00053 0.00009 0.00075 0.00031 0.00019 0.00025 0.00011 0.00017 0.00010 0.00016 0.00051 0.00032 0.00060 0.00040 0.00003 0.00006 -0.00003 0.00000 -0.00004 -0.00003 0.00001 0.00003 -0.00012 -0.00011 -0.00015 -0.00015 -0.00005 -0.00005 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00018 -0.00013 0.00001 -0.00001 0.00001 0.00004 0.00004 0.00003 -0.00008 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00006 0.00004 0.00000 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0.00041 -0.00006 0.00008 -0.00010 -0.00004 0.00041 0.00042 0.00088 0.00003 0.00013 -0.00044 -0.00033 0.00009 0.00009 -0.00037 -0.00037 -0.00007 0.00010 0.00023 0.00041 0.00018 0.00006 -0.00020 -0.00032 0.00197 0.00177 0.00199 0.00179 0.00201 0.00181 -0.00006 -0.00006 -0.00026 -0.00026 0.00005 0.00004 0.00025 0.00024 -0.00009 -0.00041 -0.00028 -0.00061 -0.00012 -0.00006 -0.00005 0.00001 -0.00021 -0.00015 -0.00004 -0.00005 -0.00003 -0.00004 0.00011 0.00004 0.00044 0.00036 0.00005 0.00008 -0.00001 0.00003 -0.00004 -0.00007 0.00002 -0.00001 -0.00013 -0.00003 -0.00012 -0.00001 0.00010 -0.00001 0.00017 0.00007 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00002 -0.00021 0.00000 -0.00003 -0.00004 -0.00001 0.00004 0.00006 0.00003 -0.00007 -0.00005 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00008 0.00003 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00004 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00006 0.00003 0.00001 -0.00003 0.00005 0.00001 -0.00003 -0.00004 0.00004 -0.00001 -0.00007 0.00001 0.00002 -0.00002 0.00007 -0.00006 0.00000 -0.00003 -0.00001 0.00002 0.00007 -0.00001 -0.00007 -0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00002 -0.00005 -0.00006 0.00005 0.00004 0.00001 0.00003 -0.00007 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00093 0.00048 -0.00095 -0.00096 -0.00093 -0.00050 -0.00064 0.00024 0.00010 0.00129 0.00132 0.00132 0.00040 0.00043 0.00043 -0.00050 -0.00010 0.00024 0.00064 0.00032 -0.00008 0.00024 0.00013 0.00008 -0.00100 -0.00106 -0.00213 -0.00050 0.00001 0.00064 0.00115 -0.00032 -0.00015 0.00076 0.00094 -0.00031 -0.00021 -0.00017 -0.00007 0.00072 0.00016 0.00055 -0.00001 0.00215 0.00202 0.00210 0.00197 0.00211 0.00197 0.00045 0.00026 0.00034 0.00014 0.00008 0.00010 0.00022 0.00024 -0.00013 -0.00044 -0.00027 -0.00058 -0.00023 -0.00017 -0.00020 -0.00014 -0.00026 -0.00020 -0.00001 -0.00003 -0.00003 -0.00005 0.00011 0.00006 0.00043 0.00038 0.00009 0.00009 0.00003 0.00003 -0.00008 -0.00009 -0.00002 -0.00003 -0.00015 -0.00005 -0.00013 -0.00004 0.00009 0.00000 0.00014 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 3.40029 3.65562 2.41427 2.38757 2.64244 2.82131 2.64557 2.55942 2.63014 2.67287 2.64352 1.93237 2.67319 1.93235 2.66811 2.75348 2.88485 2.08209 2.08840 2.77682 2.67912 2.68114 2.84627 2.07844 2.07763 2.67025 2.07205 2.66937 2.07179 2.68223 2.68226 2.67203 2.07055 2.67319 2.07075 2.07096 2.66888 2.07226 2.66854 2.07235 2.67312 2.07031 2.67328 2.07035 2.07056 1.70612 2.21784 1.84921 2.21586 1.82497 2.17580 2.04515 2.06076 2.19106 2.03697 2.05463 1.85016 2.24848 2.18361 1.98263 1.85399 1.85720 1.92550 1.93703 1.90364 2.13949 2.17707 1.96634 1.93409 2.21746 2.13163 2.10798 2.09225 2.08289 2.10587 2.23639 1.94090 2.09159 2.24873 1.94286 1.89838 1.84125 1.83780 1.98493 1.98673 1.90320 2.10123 2.09173 2.09023 2.09776 2.07890 2.10652 2.10338 2.10416 2.07564 2.09562 2.09204 2.09552 2.09878 2.09024 2.09415 2.09005 2.09583 2.09730 2.10444 2.08418 2.09456 2.10466 2.08465 2.09387 2.09574 2.09231 2.09513 2.09563 2.09259 2.09495 2.09025 2.09650 2.09642 -2.99900 0.11496 -3.14050 1.00709 -1.00477 -3.12268 0.06424 -0.00538 -3.10165 1.57223 -0.54757 -2.57445 -1.54013 2.62326 0.59637 3.12133 0.00435 -0.04452 3.12168 -3.11769 -0.00133 -0.00224 3.13570 0.00969 3.11540 3.09172 -0.08575 3.11241 -0.02135 0.03087 -3.10289 3.13394 -0.00607 0.02856 -3.11145 0.00488 -3.13327 3.10332 -0.03484 -0.01066 3.12237 -3.09899 0.03404 1.61241 -1.54145 -2.59140 0.53792 -0.47934 2.64998 0.02364 -3.11971 -3.12198 0.01786 3.13977 -0.00333 0.01038 -3.13272 -3.13942 -0.00152 -0.00992 3.12798 1.58315 -1.56372 -2.65394 0.48237 -0.45972 2.67659 -0.00410 3.14151 3.13900 0.00143 0.00320 3.13866 -3.13464 0.00082 3.13289 -0.00482 -0.00350 -3.14122 -3.13293 0.00467 0.00347 3.14106 -0.00272 -3.13858 3.13485 -0.00102 0.00316 3.13902 -3.13228 0.00358 0.00216 -3.13575 3.13984 0.00194 -0.00208 3.13603 -3.13966 -0.00154 -0.00071 -3.13893 3.13719 -0.00103 0.00068 3.13890 -3.13743 0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.007159 0.001683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.553200e-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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 11 12 12 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 10 15 13 14 8 9 10 10 11 7 13 29 14 32 11 13 12 27 28 14 16 17 18 30 31 19 33 20 34 22 23 21 35 21 36 37 24 38 25 39 26 40 26 41 42 1.7995 1.9345 1.2776 1.2635 1.3983 1.493 1.3999 1.3544 1.3919 1.4144 1.3989 1.0226 1.4146 1.0226 1.4119 1.457 1.5266 1.1018 1.1051 1.4694 1.4177 1.4188 1.5062 1.0999 1.0994 1.413 1.0965 1.4126 1.0963 1.4194 1.4194 1.414 1.0957 1.4146 1.0958 1.0959 1.4123 1.0966 1.4121 1.0966 1.4145 1.0956 1.4146 1.0956 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 8 9 10 7 7 13 6 6 14 4 4 11 4 4 4 12 12 27 1 1 4 5 5 8 9 9 16 2 2 6 3 3 7 1 1 1 18 18 30 12 12 19 12 12 20 15 15 22 16 16 21 17 17 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 26 26 26 15 9 10 10 11 13 29 29 14 32 32 11 13 13 12 27 28 27 28 28 4 5 5 8 14 14 16 17 17 6 8 8 7 11 11 18 30 31 30 31 31 19 33 33 20 34 34 22 23 23 21 35 35 21 36 36 20 37 37 24 38 38 25 39 39 26 40 40 26 41 41 25 42 42 97.7501 127.0707 105.9512 126.9609 104.5597 124.6633 117.1801 118.0755 125.536 116.71 117.7256 106.0057 128.8272 125.1129 113.5922 106.2292 106.4098 110.3244 110.9843 109.069 122.5798 124.7376 112.6667 110.8156 127.0518 122.1323 120.7761 119.8784 119.3419 120.6555 128.1371 111.2058 119.8382 128.8415 111.3203 108.7725 105.4928 105.2958 113.7273 113.8294 109.0493 120.391 119.8481 119.7609 120.1918 119.112 120.6959 120.5141 120.5598 118.9254 120.0704 119.8646 120.0646 120.2518 119.7601 119.9872 119.7504 120.0816 120.1672 120.5753 119.4151 120.0092 120.5877 119.4419 119.97 120.0773 119.8808 120.0417 120.0709 119.897 120.0318 119.7631 120.1205 120.1161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 10 9 9 10 10 8 8 8 10 10 10 8 8 9 9 11 11 10 10 13 13 29 29 7 7 29 29 6 6 32 32 4 4 13 13 4 4 11 11 4 4 27 27 28 28 5 5 8 8 9 9 17 17 9 9 16 16 1 1 30 30 31 31 12 12 33 33 12 12 34 34 15 15 23 23 15 15 22 22 16 16 35 35 17 17 36 36 18 18 38 38 18 18 39 39 22 22 40 40 23 23 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 7 7 7 7 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 5 18 30 31 11 13 11 13 12 27 28 12 27 28 1 5 1 5 1 4 8 14 14 32 14 32 2 8 2 8 3 11 3 11 5 14 5 14 2 6 2 6 16 17 16 17 16 17 3 7 3 7 19 33 19 33 20 34 20 34 22 23 22 23 22 23 21 35 21 35 21 36 21 36 24 38 24 38 25 39 25 39 20 37 20 37 19 37 19 37 26 40 26 40 26 41 26 41 25 42 25 42 24 42 24 -171.8832 6.5591 -179.8831 57.7573 -57.516 -178.8877 3.7171 -0.3219 -177.7171 90.0085 -31.449 -147.5808 -88.2656 150.2769 34.1451 178.8677 0.2549 -2.5644 178.8228 -178.6491 -0.0716 -0.1424 179.6547 0.5506 178.5563 177.2032 -4.7912 178.3571 -1.2236 1.7321 -177.8486 179.5803 -0.3392 1.593 -178.3266 0.2973 -179.5114 177.8167 -1.9921 -0.6518 178.8896 -177.5905 1.9509 92.2611 -88.4341 -148.5967 30.7081 -27.5853 151.7196 1.3286 -178.761 -178.8954 1.015 179.8908 -0.1968 0.5823 -179.5054 -179.8677 -0.0616 -0.5529 179.2532 90.7213 -89.5848 -152.0483 27.6457 -26.3249 153.369 -0.2343 179.997 179.8533 0.0845 0.1768 179.8283 -179.6262 0.0253 179.4966 -0.2813 -0.2023 -179.9802 -179.499 0.2727 0.1997 179.9714 -0.1472 -179.8244 179.621 -0.0561 0.1758 179.8526 -179.4749 0.202 0.1245 -179.6647 179.9011 0.1118 -0.1193 179.681 -179.8898 -0.0895 -0.0408 -179.8471 179.7481 -0.0582 0.0382 179.8445 -179.7619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2938999999997 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6.370129 6.084615 4.169349 5.832595 6.622489 7.814715 6.896913 1.506163 6.151451 7.918838 0.000000 4.893739 5.970907 8.581965 4.651709 6.133548 7.333149 7.963532 5.599672 3.859128 5.072643 6.399667 2.456321 6.149278 7.647675 6.548624 1.413015 2.827899 7.103353 0.000000 6.108619 4.533854 8.175496 4.618032 6.386255 6.073467 6.977141 5.044802 3.850348 5.545129 6.108503 2.454400 5.006394 7.095653 7.772889 2.823951 1.412577 8.677299 2.446522 0.000000 5.983601 5.737516 8.819207 5.150306 6.738757 7.166491 7.923539 5.823498 4.365297 5.807601 6.735173 2.838750 6.068768 7.829887 7.619917 2.449125 2.451486 8.319741 1.413989 1.414575 0.000000 3.609048 9.378889 7.751908 6.270462 5.282276 9.357167 8.963041 7.193925 6.823588 5.004907 6.656451 7.076386 8.636983 7.692522 2.540491 6.376530 8.321171 1.419373 7.086622 8.875306 8.324687 0.000000 3.597309 9.237671 7.851026 6.198129 5.342980 9.296476 8.955773 7.144641 6.698805 5.000245 6.673498 7.406802 8.545967 7.733842 2.541083 6.976739 8.765445 1.419389 8.013694 9.609553 9.278798 2.445021 0.000000 4.807383 10.675238 9.121549 7.558393 6.669684 10.741712 10.363537 8.546763 7.981984 6.333742 8.048136 8.189288 9.983338 9.089191 3.839562 7.359168 9.465749 2.459384 7.974572 9.949911 9.275865 1.412303 2.824413 0.000000 4.798469 10.551123 9.205889 7.498307 6.717787 10.688691 10.357107 8.505145 7.875349 6.329933 8.062122 8.476559 9.904485 9.124089 3.839885 7.885274 9.858788 2.459394 8.809291 10.610496 10.141504 2.824595 1.412125 2.447208 0.000000 5.305041 11.212220 9.777561 8.101489 7.290316 11.349405 10.997633 9.132424 8.455216 6.904457 8.670524 8.831858 10.558808 9.732416 4.349364 8.059547 10.180130 2.843222 8.793518 10.768681 10.142279 2.449075 2.448916 1.414545 1.414630 0.000000 4.257248 2.455875 6.396894 2.088612 4.340980 4.234745 5.170448 2.709198 1.101792 3.377759 4.013918 2.170898 2.848934 5.203039 5.932327 3.411925 2.690537 7.021681 4.587050 4.077658 4.854429 7.845759 7.538250 9.002460 8.735383 9.406044 0.000000 2.839962 4.122256 6.723738 2.093432 4.008578 5.473106 6.084921 3.373110 1.105136 2.723667 4.282299 2.181763 4.150155 5.698427 4.677497 2.707611 3.424343 5.536075 4.099061 4.602104 4.874355 6.338858 5.980671 7.392828 7.087701 7.728016 1.797466 0.000000 7.269016 2.539388 4.408281 4.602836 5.174865 1.022569 2.089899 3.302005 5.283104 5.508340 3.799570 5.859875 2.085433 3.399161 8.069032 7.165834 5.434522 9.545620 7.962763 6.449387 7.652009 10.372885 10.284595 11.755128 11.677073 12.355053 4.791262 6.213702 0.000000 2.467493 7.105417 5.139428 4.208219 2.789103 6.764775 6.285469 4.805560 5.190946 2.896819 4.085656 6.090181 6.213624 5.030244 1.099859 6.104614 7.267269 2.193484 7.274048 8.272548 8.278517 3.436571 2.731009 4.619615 4.121251 4.894937 5.938576 4.834492 7.762602 0.000000 2.464352 7.228363 5.034730 4.273119 2.700332 6.820585 6.292076 4.850369 5.292457 2.891310 4.061989 5.777659 6.296303 4.985088 1.099430 5.584397 6.857483 2.194381 6.512899 7.631253 7.481164 2.727020 3.441308 4.119113 4.623458 4.896005 6.208244 5.141036 7.842795 1.791024 0.000000 7.251457 4.410895 2.526314 5.131970 4.604204 2.084823 1.022561 3.757949 6.295015 5.477543 3.323927 6.952817 3.374448 2.095843 7.484196 8.043826 6.812720 8.986598 8.882575 7.785472 8.768084 9.777713 9.788042 11.178337 11.187242 11.824355 6.133434 7.101951 2.342403 7.081142 7.071553 0.000000 2.967596 5.705635 7.734720 3.487963 4.855894 6.930122 7.408423 4.771717 2.768174 3.600010 5.431999 2.181663 5.675753 6.852596 4.764325 1.096486 3.443120 5.256247 2.176473 3.920428 3.440846 5.494263 6.004110 6.408052 6.850506 7.033330 3.745103 2.503668 7.713608 5.432405 5.002492 8.406649 0.000000 5.699266 2.386608 6.903724 3.399379 5.397604 4.240217 5.352758 3.496297 2.737213 4.669980 4.793467 2.174501 3.085239 5.695679 7.332143 3.437759 1.096342 8.465120 3.924180 2.185972 3.448834 8.990978 9.267438 10.192460 10.437219 10.862760 2.475319 3.738552 4.550910 7.548510 7.284197 6.175382 4.343618 0.000000 5.199269 7.036089 9.296995 5.471227 6.744267 8.323638 8.868330 6.495600 4.735735 5.684090 7.174867 3.447110 7.156301 8.442615 6.732004 2.176927 3.923572 7.070974 1.095684 3.440648 2.179953 6.866311 7.975278 7.603137 8.618572 8.450338 5.537799 4.800245 8.991297 7.565685 6.703667 9.788533 2.502889 5.019832 0.000000 7.127651 4.764082 8.624081 5.421976 7.151052 6.269080 7.245339 5.632111 4.724047 6.422331 6.711014 3.445401 5.345869 7.540095 8.746708 3.919724 2.175497 9.703715 3.440126 1.095793 2.179740 9.894766 10.658697 10.988609 11.681692 11.836051 4.778361 5.552352 6.489485 9.211740 8.548632 7.959929 5.016194 2.516172 4.347242 0.000000 6.934886 6.682198 9.682968 6.214187 7.702028 8.061389 8.804118 6.836142 5.461194 6.820066 7.700867 3.934650 7.033006 8.733933 8.501929 3.442334 3.444550 9.128287 2.180315 2.181762 1.095901 9.002233 10.122750 9.883582 10.914755 10.806504 5.929135 5.950202 8.498182 9.219020 8.307028 9.603011 4.345596 4.355822 2.512202 2.512979 0.000000 3.666596 9.120929 7.402622 6.087204 5.050315 9.026762 8.611807 6.932168 6.698073 4.849217 6.369099 6.777167 8.352687 7.356100 2.744144 6.051380 7.918277 2.178533 6.626160 8.364101 7.784137 1.096592 3.438369 2.178592 3.921185 3.442671 7.754572 6.370554 10.035929 3.753992 2.513577 9.402711 5.291445 8.616045 6.397795 9.340888 8.400739 0.000000 3.646555 8.861697 7.586360 5.954658 5.163015 8.915154 8.598839 6.841529 6.470925 4.841191 6.401210 7.378234 8.185184 7.433141 2.745602 7.131873 8.728863 2.178874 8.293503 9.699409 9.509914 3.438590 1.096636 3.921048 2.178048 3.442331 7.192785 5.722774 9.873671 2.522775 3.761446 9.422245 6.198316 9.122081 8.377180 10.731062 10.423587 4.343757 0.000000 5.598713 11.372750 9.787914 8.286636 7.411572 11.439894 11.054235 9.265536 8.678297 7.089174 8.768212 8.723184 10.689461 9.782810 4.715387 7.783698 9.942053 3.449674 8.225274 10.289639 9.503701 2.176358 3.919966 1.095561 3.440976 2.180106 9.733072 8.141288 12.450120 5.567885 4.819255 11.853121 6.878461 10.731057 7.737423 11.305317 10.006523 2.506556 5.016598 0.000000 5.585176 11.165178 9.927422 8.189175 7.488516 11.351476 11.043705 9.197375 8.503497 7.083241 8.791173 9.197831 10.558461 9.840547 4.715992 8.650697 10.599010 3.449785 9.620013 11.402052 10.962762 3.920165 2.176386 3.440912 1.095577 2.180090 9.290706 7.644027 12.319084 4.823264 5.573192 11.868233 7.598354 11.141247 9.440935 12.479007 11.757231 5.016753 2.506028 4.347741 0.000000 6.346556 12.255674 10.854632 9.152350 8.385485 12.438097 12.093312 10.209418 9.440193 7.979335 9.765150 9.772871 11.629733 10.826016 5.445043 8.930657 11.124740 3.938911 9.593539 11.661686 10.963212 3.442230 3.442045 2.181061 2.181091 1.095693 10.388199 8.675876 13.441941 5.970943 5.972053 12.918403 7.888724 11.841017 9.166012 12.733924 11.577408 4.348147 4.347671 2.512856 2.512714 0.000000 0.2412742 0.1140450 0.0840586 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= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 18528 NPrTT= 94988 LenC2= 15004 LenP2D= 45773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.04D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 277 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1499.11987230859 -1498.49669193425 0.623180374341 -1499.23205292292 -0.735360988672 -1499.55174654764 -0.319693624717 -1499.56472372473 -0.012977177093 -1499.60220211095 -0.037478386219 -1499.60540861038 -0.003206499436 -1499.60587975250 -0.000471142117 -1499.60600209754 -0.000122345044 -1499.60601451673 -0.000012419190 -1499.60600339624 0.000011120490 -1499.60600930880 -0.000005912557 -1499.60600442189 0.000004886909 -1499.60601114198 -0.000006720089 -1499.60601173480 -0.000000592816 -1499.60601175177 -0.000000016976 -1499.60601175327 -0.000000001502 -1499.60601175328 -0.000000000002 -1499.60601175331 -0.000000000032 -1499.60601175 19 1.494372252183e+03 -8.139823676298e+03 2.832198892416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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. 2.27280205e-01 -9.30848283e-01 4.71563053e-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 16 8 8 7 7 7 7 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 0.001500999 -0.030342108 0.013339121 -0.034871865 -0.055571981 0.047873061 0.031992472 0.057067433 -0.047653177 -0.003440371 0.009161392 0.002540910 0.010459108 -0.003408640 -0.000360724 0.002352702 0.000384036 0.013549238 0.002367894 -0.003572474 -0.012452278 -0.005642074 0.015566214 -0.008183537 -0.002804872 -0.002262499 0.018585809 -0.024356856 0.018952066 -0.006328726 -0.010467474 -0.010468554 0.007527899 0.001539533 0.003651100 0.008603037 0.020433593 0.041098246 -0.041420113 -0.030051816 -0.037587023 0.041417312 0.002638621 0.028581581 -0.013866949 0.006657230 -0.000195115 0.000730225 -0.010332584 0.004570125 0.002676710 0.003658096 0.008171865 -0.003131417 0.008530198 -0.005499434 -0.004261732 -0.008991597 -0.002227626 -0.003436940 -0.002112602 -0.008326734 -0.006673402 -0.003010907 -0.000885231 -0.004654869 -0.002069931 0.002488395 0.003884762 0.004107457 -0.006268271 -0.008479553 0.005904979 0.001109765 0.009710790 0.009352929 -0.004210997 0.000893598 0.008951293 0.001829957 -0.010357279 -0.002959835 0.003873429 -0.007053811 0.005739579 -0.007469650 -0.000546466 -0.000590028 -0.005937213 0.001240976 -0.000362446 -0.005666384 0.005063872 0.009458566 0.000514983 0.002977260 0.003891964 0.001177268 0.002028113 0.000825909 -0.000014373 0.001401521 0.003355671 -0.002758735 -0.001582241 -0.004114321 -0.001173448 -0.001066680 -0.000730779 -0.003873674 -0.002801254 -0.003044828 0.000188613 -0.003430691 -0.002563510 0.002894632 0.003047699 0.001819256 -0.002230217 -0.003352025 0.002515521 0.000574779 0.003647673 0.004465125 -0.001905500 0.000354277 0.057067433 0.014782159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1499.63115884882 -1499.63119540166 -0.000036552840 -1499.63119426076 0.000001140895 -1499.63119561852 -0.000001357759 -1499.63119563633 -0.000000017812 -1499.63119565280 -0.000000016469 -1499.63119565314 -0.000000000337 -1499.63119565317 -0.000000000028 -1499.63119565315 0.000000000013 -1499.63119565 9 1.493285781000e+03 -8.072160389770e+03 2.799117917172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S 0.74108 1.22729 0.97858 1.00675 1.08861 0.84530 1.78789 1.79830 1.80833 0.21232 0.21084 0.20944 0.56715 0.69819 0.82484 0.29577 0.61210 0.86053 1.13251 0.85919 0.96798 0.87868 1.21326 1.10278 1.06050 0.39370 0.34447 0.36017 1.13254 0.85915 0.97525 0.86555 1.24906 1.07650 1.04481 0.42818 0.28641 0.33604 1.15925 0.83088 0.83137 0.73170 0.96833 1.01408 1.08553 0.01917 0.16484 0.32443 1.15980 0.83021 0.88635 0.79002 1.01291 0.96451 0.93438 0.08865 0.07679 0.25078 1.15920 0.83111 0.83063 0.72516 0.98721 0.97612 1.11748 0.17942 0.17229 0.34718 1.15922 0.83111 0.83253 0.72220 0.97575 0.97907 1.11946 0.14365 0.21317 0.36329 1.17423 0.81400 0.75505 0.32004 0.89176 0.85779 0.87800 -0.03359 0.01884 0.16341 1.17427 0.81414 0.72841 0.76093 0.99226 0.78049 0.88225 0.28649 0.06762 0.13900 1.17438 0.81413 0.77209 0.49791 0.84572 0.86905 0.84444 0.00070 0.14953 0.22498 1.17428 0.81395 0.75892 0.41484 0.85943 0.89981 0.85717 0.02142 0.06224 0.18791 1.17440 0.81403 0.75601 0.37213 0.92133 0.84803 0.81511 -0.25181 -0.02027 0.07710 1.17444 0.81405 0.78527 0.18168 0.89706 0.81945 0.80627 0.15689 0.05238 0.12912 1.17448 0.81399 0.78799 0.21460 0.82165 0.88115 0.80657 0.05769 0.13563 0.14381 1.17436 0.81405 0.72291 0.86209 0.84217 0.83996 0.95230 0.07605 0.16644 0.32504 1.17440 0.81404 0.75403 0.55798 0.93281 0.86245 0.81407 0.18178 0.09929 0.18701 1.17440 0.81402 0.75439 0.57363 0.93058 0.87134 0.80838 0.14379 0.14260 0.17695 1.17438 0.81400 0.75166 0.40307 0.87588 0.81253 0.89912 -0.14668 0.10398 -0.15696 1.17442 0.81415 0.75590 0.52288 0.92564 0.86731 0.81144 0.05997 0.12971 0.17134 1.17442 0.81414 0.75576 0.52447 0.93437 0.85916 0.80999 0.12156 0.06745 0.16812 1.17443 0.81417 0.75658 0.53421 0.90997 0.87353 0.81576 -0.02416 0.17078 0.20728 1.17441 0.81404 0.75451 0.55280 0.90938 0.79107 0.90418 0.09052 0.19804 0.18898 1.17441 0.81405 0.75452 0.55023 0.90607 0.80049 0.89846 0.06957 0.24119 0.16476 1.17442 0.81415 0.75648 0.51789 0.90155 0.79736 0.90400 0.02622 0.22151 0.10675 1.17442 0.81415 0.75638 0.51804 0.90478 0.79171 0.90653 0.04863 0.18040 0.12602 1.17443 0.81417 0.75681 0.53356 0.92291 0.79058 0.88498 0.15300 0.19098 0.01170 0.50622 0.21643 0.51036 0.24465 0.48505 0.17676 0.50730 0.19442 0.50621 0.18482 0.48544 0.17682 0.51467 0.24530 0.50964 0.20078 0.51587 0.25666 0.51579 0.25644 0.51582 0.25444 0.51508 0.24362 0.51532 0.24528 0.51559 0.25421 0.51563 0.25441 0.51550 0.25245 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 S O O N N N N 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 0.226687 -0.313252 -0.253500 -0.129581 0.005616 -0.325804 -0.339464 0.160481 -0.625857 -0.192932 -0.049967 0.493937 0.183385 0.162450 -0.775372 -0.377859 -0.390072 0.469016 -0.232753 -0.229452 -0.232544 -0.377939 -0.373753 -0.220335 -0.221055 -0.233118 0.277349 0.244993 0.338197 0.298282 0.308977 0.337736 0.240034 0.289580 0.227474 0.227769 0.229739 0.241298 0.239406 0.230194 0.229964 0.232047 0.00000 -1.11657525e-01 -6.85809482e-01 3.72460574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2838 -1.7432 0.9467 2.0038 -120.6768 -163.4843 -158.5280 -16.8771 7.4047 14.8955 26.8862 -15.9213 -10.9649 -16.8771 7.4047 14.8955 -37.2570 -72.5554 1.6950 -82.1475 87.9009 -39.2492 20.6981 -12.4422 7.9721 6.1473 -9319.1540 -5061.5060 -835.8746 -844.9093 315.8288 -209.3531 362.8584 -19.7472 53.9026 -2285.2523 -1924.3218 -1005.6655 121.1406 53.7033 -3.8435 0 -1499.6311957 6.225E-9 3.066E-5 19.9892411,-11.8370736,-8.1521675,-12.5476782,5.5051821,11.0744736 C01 [X(C19H16N4O2S1)] -0.1116575 -0.6858095 0.3724606 @ -0.000096161 0.000024432 -0.000003171 0.000005931 0.000030056 0.000009731 -0.000010634 -0.000016726 0.000007300 -0.000044941 -0.000001459 -0.000028521 -0.000073465 0.000050617 0.000003034 0.000027665 0.000048797 -0.000037954 -0.000065384 -0.000051605 0.000038250 0.000047351 0.000090430 0.000010599 -0.000002614 0.000033594 0.000027699 0.000136284 -0.000092632 0.000020055 0.000014282 -0.000084162 0.000010478 0.000023383 -0.000009977 0.000007741 -0.000072493 -0.000083067 0.000016660 0.000072138 0.000083650 -0.000068193 -0.000008242 0.000027256 -0.000011422 0.000004210 -0.000002309 0.000015395 -0.000015152 0.000006883 -0.000007853 0.000019282 0.000005375 -0.000001742 0.000004583 -0.000016933 -0.000006979 -0.000021732 0.000006996 0.000006315 0.000011655 -0.000011863 -0.000003865 -0.000006062 -0.000004461 -0.000004306 -0.000005750 0.000003724 0.000002429 0.000005983 -0.000009882 -0.000009313 0.000005832 0.000005038 0.000014844 0.000015614 -0.000002918 0.000001593 0.000010343 -0.000006936 -0.000015143 -0.000002376 0.000007881 -0.000011337 0.000005684 -0.000004956 0.000002363 0.000000233 0.000000603 -0.000004617 -0.000001662 -0.000000243 0.000005279 0.000012320 -0.000000397 -0.000008067 0.000000854 -0.000003076 0.000009025 0.000001471 -0.000008585 0.000010441 0.000006783 -0.000006501 0.000003622 -0.000005062 -0.000004955 -0.000002698 -0.000002447 -0.000008956 -0.000001219 -0.000005981 0.000000016 -0.000006841 -0.000005510 0.000009991 0.000004561 0.000002708 -0.000005038 -0.000004780 0.000003188 0.000004736 0.000007532 0.000007892 -0.000002440 0.000003077 348.2938999999997 AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,9,15,12,18,11,8,14,13,10,5,7,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1/rA:42SO1O1NN2NNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s1s4s5;s5s8;s9;s2s6s8;s3s7s11;s1;s12;s12;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s9;s9;s6;s15;s15;s7;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000260876 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H16N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2938999999997 0 1 AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,9,15,12,18,11,8,14,13,10,5,7,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1/rA:42SO1O1NN2NNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s1s4s5;s5s8;s9;s2s6s8;s3s7s11;s1;s12;s12;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s9;s9;s6;s15;s15;s7;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26644.inp" -scrdir="/scratch/" chk=000260876-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 000260876 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000032 0.068931 0.019340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.407930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2280.1255162626 300 700 300 95 95 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 42 42 42 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 0 348.2938999999997 AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,9,15,12,18,11,8,14,13,10,5,7,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1/rA:42SO1O1NN2NNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s1s4s5;s5s8;s9;s2s6s8;s3s7s11;s1;s12;s12;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s9;s9;s6;s15;s15;s7;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.920437 0.000000 5.893811 5.563881 0.000000 2.812634 3.123886 4.710017 0.000000 2.801764 4.765572 3.103141 2.292494 0.000000 6.302030 2.326306 3.641272 3.713851 4.153394 0.000000 6.286939 3.642443 2.318595 4.109762 3.723314 1.414447 0.000000 3.970318 2.460552 3.718543 1.398329 2.308116 2.356781 2.737492 0.000000 3.283093 3.157648 6.166860 1.492953 3.730417 4.570981 5.287473 2.588647 0.000000 1.799466 4.436013 4.369438 1.399942 1.354375 4.524271 4.499349 2.234081 2.588843 0.000000 3.928810 3.743651 2.466628 2.244450 1.391852 2.779476 2.381520 1.411902 3.703619 2.172410 0.000000 3.891943 3.701505 6.897751 2.526591 4.534819 5.219540 5.984771 3.447653 1.526578 3.433759 4.520820 0.000000 5.339726 1.277595 4.291305 2.575476 3.707420 1.398902 2.491652 1.457033 3.213178 3.664029 2.546165 3.909570 0.000000 5.308712 4.307481 1.263470 3.653935 2.561449 2.515451 1.414571 2.521814 5.054090 3.608403 1.469408 5.806077 3.032263 0.000000 1.934469 7.236331 5.566206 4.178784 2.948685 7.053894 6.648296 4.947846 5.039183 2.814090 4.333083 5.693284 6.399987 5.397070 0.000000 3.696596 5.106276 7.657163 3.406895 5.025725 6.462985 7.071128 4.515468 2.560331 3.848559 5.343489 1.417740 5.204173 6.690189 5.488461 0.000000 5.201302 3.313685 7.198956 3.362614 5.332451 4.988119 5.938288 3.806688 2.549767 4.454634 4.991923 1.418786 3.786407 6.051793 6.905125 2.448318 0.000000 2.808197 8.569434 7.007207 5.461599 4.450105 8.534158 8.154427 6.370129 6.084615 4.169349 5.832594 6.622489 7.814715 6.896912 1.506163 6.151450 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AuxInfo=1/0/N:21,26,19,20,24,25,16,17,22,23,9,15,12,18,11,8,14,13,10,5,7,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1/rA:42SO1O1NN2NNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s1s4s5;s5s8;s9;s2s6s8;s3s7s11;s1;s12;s12;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s9;s9;s6;s15;s15;s7;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2412742 0.1140450 0.0840586 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= 18528 NPrTT= 94988 LenC2= 15004 LenP2D= 45773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.04D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 277 277 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1499.12420851916 -1497.80313992446 1.321068594707 -1498.90213350741 -1.098993582958 -1499.59469937785 -0.692565870438 -1499.56728012560 0.027419252255 -1499.62599890060 -0.058718775005 -1499.63065294222 -0.004654041617 -1499.63113473541 -0.000481793190 -1499.63121140393 -0.000076668518 -1499.63122862449 -0.000017220560 -1499.63117374936 0.000054875129 -1499.63117829578 -0.000004546418 -1499.63117214153 0.000006154247 -1499.63118127813 -0.000009136599 -1499.63118178520 -0.000000507069 -1499.63118179595 -0.000000010755 -1499.63118179641 -0.000000000453 -1499.63118179654 -0.000000000132 -1499.63118179653 0.000000000004 -1499.63118180 19 1.493285876028e+03 -8.072160553335e+03 2.799117979248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 939524096 MDV= 939338311 LenX= 939338311 LenY= 939247870 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 7.66D+02 1.03D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.91D+02 2.45D+00. 126 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.66D+00 1.43D-01. 126 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.51D-03 3.53D-03. 107 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 3.10D-07 4.48D-05. 22 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 2.93D-11 5.81D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 6.97D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 636 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.536 20.624 252.414 0.339 4.993 173.875 658.339 23.163 473.811 26.513 -15.941 364.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5991S 2018-02-16T22:08:30.000+01:00 -88.11365 -18.75129 -18.74110 -14.09440 -14.08715 -14.08654 -14.01181 -10.03215 -10.02077 -10.00176 -9.96926 -9.95781 -9.95728 -9.94282 -9.92990 -9.92242 -9.91659 -9.91652 -9.91632 -9.91594 -9.91581 -9.91062 -9.91033 -9.91002 -9.90879 -9.90472 -7.71471 -5.73816 -5.73273 -5.72401 -0.99166 -0.96546 -0.95557 -0.92389 -0.84350 -0.79157 -0.78656 -0.78080 -0.76379 -0.73032 -0.71036 -0.69120 -0.68408 -0.67718 -0.65012 -0.63278 -0.62081 -0.59661 -0.55879 -0.55624 -0.55170 -0.54676 -0.53524 -0.52434 -0.50976 -0.49792 -0.46894 -0.46779 -0.44695 -0.43805 -0.43253 -0.42695 -0.42019 -0.41929 -0.41574 -0.40289 -0.39760 -0.38349 -0.38095 -0.37651 -0.37429 -0.37239 -0.36497 -0.36349 -0.35942 -0.35569 -0.33492 -0.32591 -0.31594 -0.31409 -0.31142 -0.30896 -0.30039 -0.29900 -0.26573 -0.25779 -0.24734 -0.23600 -0.23218 -0.22956 -0.22833 -0.22727 -0.21611 -0.20453 -0.19996 -0.08741 -0.06511 -0.04928 -0.04672 -0.04253 -0.04082 -0.01661 -0.00236 0.01723 0.03019 0.03332 0.07621 0.08269 0.08642 0.08951 0.09064 0.09635 0.10690 0.11441 0.11870 0.12455 0.12779 0.12974 0.13195 0.13876 0.14417 0.14552 0.14689 0.15023 0.15770 0.16044 0.16676 0.17331 0.18297 0.19335 0.19601 0.20663 0.20804 0.21063 0.21919 0.22301 0.23495 0.24711 0.25301 0.25403 0.25984 0.26391 0.27244 0.27276 0.27812 0.27944 0.28590 0.29197 0.29423 0.29870 0.30063 0.30777 0.31428 0.31946 0.32317 0.32527 0.33299 0.33647 0.34148 0.34509 0.35224 0.35284 0.36014 0.36112 0.36681 0.37034 0.37316 0.37698 0.38170 0.38794 0.39128 0.39534 0.39719 0.39996 0.40238 0.40863 0.41735 0.41970 0.42453 0.42951 0.43492 0.43892 0.44936 0.45430 0.46192 0.47502 0.47983 0.48205 0.48755 0.49265 0.50527 0.51075 0.51563 0.52621 0.53304 0.54062 0.57293 0.57353 0.59729 0.59889 0.60508 0.60752 0.61201 0.61548 0.61938 0.62935 0.64453 0.64902 0.65174 0.66032 0.66566 0.67746 0.68996 0.70079 0.71094 0.71909 0.72544 0.74522 0.75399 0.78509 0.79104 0.79750 0.80864 0.82677 0.82730 0.84328 0.85468 0.86755 0.87854 0.89651 0.90591 0.90812 0.92763 0.93197 0.94033 0.95032 0.97473 0.98473 0.99577 0.99818 1.01708 1.02286 1.02508 1.03710 1.05214 1.06891 1.08282 1.09595 1.11491 1.12262 1.12998 1.14256 1.14751 1.15884 1.19219 1.20689 1.21925 1.26481 1.28906 1.29663 1.31607 1.33795 1.37281 1.42024 1.47294 1.47959 1.51097 1.57619 1.68418 1.76138 5.13638 5.16267 5.27089 7.45270 22.28838 22.31313 22.33205 22.45114 22.51407 22.52397 22.53178 22.54194 22.55258 22.57308 22.60398 22.60806 22.65139 22.65431 22.65864 22.67225 22.70267 22.76582 22.77834 31.37979 31.45442 31.48567 31.57920 41.54721 41.58152 191.71565 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 S O O N N N N 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 0.226696 -0.313242 -0.253501 -0.129627 0.005614 -0.325785 -0.339467 0.160494 -0.625837 -0.192911 -0.049970 0.493991 0.183367 0.162443 -0.775376 -0.377895 -0.390055 0.469008 -0.232753 -0.229472 -0.232546 -0.377932 -0.373740 -0.220329 -0.221061 -0.233117 0.277343 0.244989 0.338196 0.298281 0.308979 0.337736 0.240046 0.289548 0.227472 0.227771 0.229738 0.241297 0.239402 0.230193 0.229965 0.232048 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 26 S O O N N N N C C C C C C C C C C C C C C C C C C C 0.226696 -0.313242 -0.253501 -0.129627 0.005614 0.012411 -0.001731 0.160494 -0.103505 -0.192911 -0.049970 0.493991 0.183367 0.162443 -0.168116 -0.137849 -0.100507 0.469008 -0.005280 -0.001701 -0.002808 -0.136635 -0.134338 0.009864 0.008904 -0.001069 0.00000 -1.17896399e-01 6.90863211e-01 -3.60855540e-01 3.67536018e+02 2.06235162e+01 2.52413958e+02 3.38826403e-01 4.99314536e+00 1.73874611e+02 -3.1005 -0.0014 -0.0012 -0.0011 1.9187 4.0218 11.6817 20.2237 21.5604 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5348 20.0847 21.5203 34.7844 36.8366 45.8047 69.0823 85.3709 102.6283 112.5967 125.3548 159.5685 173.9508 181.4871 207.7139 244.6083 256.0389 306.7236 319.9371 323.0947 350.0651 358.3110 402.0165 404.8194 408.7572 419.0485 457.3073 477.5767 485.2666 517.8674 537.7469 552.6051 568.1774 598.3490 616.4581 617.3352 625.2084 644.2999 653.2730 670.5082 698.0062 702.3135 706.1608 722.4922 751.5443 774.8678 778.1698 797.2247 811.5095 819.8812 853.5212 862.3378 885.6213 929.8818 941.3831 955.3139 979.2726 988.5890 990.0632 990.1366 998.9114 1002.0831 1007.4923 1026.4268 1029.0020 1052.8078 1074.8224 1090.1794 1112.1430 1124.7757 1174.0779 1174.3622 1185.0221 1188.4702 1194.3907 1209.9780 1220.6743 1230.0447 1248.9678 1287.9542 1311.2067 1325.8001 1334.7126 1342.0680 1359.4189 1364.1764 1378.4970 1385.0880 1388.7389 1429.3549 1440.8122 1445.6476 1447.3081 1464.0776 1470.1192 1480.3156 1484.1570 1488.5386 1593.5414 1594.6823 1613.0207 1613.6626 1615.7383 1660.8754 3021.2335 3060.5169 3094.4126 3123.1253 3124.0510 3125.9396 3128.4586 3138.4205 3138.4951 3139.7595 3148.9073 3150.4934 3164.0825 3166.6640 3545.1809 3555.1392 5.0819 4.2655 4.5357 6.4829 5.9286 4.6582 5.5883 7.0627 6.2594 7.9756 10.8675 5.3625 4.5044 6.7583 7.8823 5.8836 6.4419 4.0278 8.6601 2.2766 2.0382 1.9849 2.8024 3.1114 3.7881 10.6668 4.3563 4.1194 10.7482 6.2749 1.2029 6.0490 6.0311 7.4095 6.3331 6.2909 4.8359 6.1554 6.1634 7.7160 10.3692 1.7342 2.3972 2.2007 10.6382 2.7003 2.8402 5.5011 3.9258 3.3096 1.2500 1.2502 1.5216 1.4477 1.4577 2.0505 1.3910 1.3909 5.8362 6.1526 1.3206 4.6464 1.4083 2.1968 2.2786 3.8541 1.4912 1.6334 5.3206 1.0810 1.0527 1.0632 1.8098 1.1438 1.1871 2.5986 2.1099 5.5380 1.4614 6.4350 2.9045 1.2789 2.0304 1.7716 1.7826 2.9495 2.6621 8.8446 3.1673 2.6876 2.1991 2.0970 1.1288 1.4271 5.8005 2.4862 2.3553 2.0853 6.1009 6.0435 5.8247 6.1091 5.5627 7.5082 1.0621 1.0583 1.1025 1.0850 1.0853 1.0886 1.0883 1.0921 1.0927 1.1089 1.0965 1.0964 1.1016 1.1017 1.0797 1.0796 0.0004 0.0010 0.0012 0.0046 0.0047 0.0058 0.0157 0.0303 0.0388 0.0596 0.1006 0.0804 0.0803 0.1312 0.2004 0.2074 0.2488 0.2233 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