Gaussian 09 GINC-KIMIK2078 CBGUSER 000296377 EM64L-G09RevD.01 17-Apr-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 348.22769999999974 0 1 AuxInfo=1/0/N:27,22,23,15,16,13,14,20,21,18,19,25,26,10,11,12,17,24,9,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s6;s11;s11;s10;s10;s7;s13s17;s14s17;s12;s12;s15;s16;s8;s20s24;s21s24;s22s23;s5;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23902.inp" -scrdir="/scratch/" chk=000296377.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 000296377 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 16 16 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 15.9949146 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 7 7 8 8 9 11 28 9 12 17 24 10 15 16 13 14 20 21 18 29 19 30 22 31 23 32 18 19 33 34 25 35 26 36 27 37 27 38 25 26 39 40 41 1.2221 1.2211 1.2211 1.2217 1.4153 1.4178 1.0275 1.3027 1.4164 1.4688 1.472 1.4982 1.4017 1.4009 1.4211 1.4088 1.4136 1.412 1.3866 1.0887 1.3898 1.0963 1.397 1.0904 1.3978 1.0909 1.4074 1.4061 1.0968 1.0974 1.3886 1.0913 1.3903 1.0891 1.3996 1.0903 1.3989 1.0905 1.4074 1.4055 1.0966 1.0964 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 9 1 1 2 3 3 4 5 5 6 9 9 15 5 5 13 6 6 20 11 11 18 11 11 19 10 10 22 10 10 23 7 7 18 13 13 17 14 14 17 12 12 25 12 12 26 15 15 27 16 16 27 8 8 25 20 20 24 21 21 24 22 22 23 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 28 28 12 2 17 17 4 24 24 6 10 10 15 16 16 13 14 14 20 21 21 18 29 29 19 30 30 22 31 31 23 32 32 18 19 19 17 33 33 17 34 34 25 35 35 26 36 36 27 37 37 27 38 38 25 26 26 24 39 39 24 40 40 23 41 41 128.9173 115.002 116.0311 125.6122 124.5473 117.6443 117.8083 124.5701 117.7613 117.6682 121.1781 111.9371 126.8562 119.8429 119.5244 120.6205 115.6866 124.2982 120.0102 116.9881 122.3185 120.4725 119.9256 120.7393 119.335 119.7721 121.0142 119.2135 119.5153 120.2999 120.184 119.4976 120.306 120.1958 119.5878 119.8137 120.5986 119.686 120.8714 119.4426 120.0076 120.5324 119.4601 119.6651 119.6952 120.6349 119.6922 120.1812 120.1247 120.0866 119.9271 119.9861 120.1042 119.8604 120.035 119.485 119.4787 121.0363 119.5793 120.9214 119.4994 119.5523 120.8816 119.5657 120.1756 119.902 119.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 28 28 9 9 28 28 12 12 9 9 1 1 2 2 3 3 4 4 5 5 6 6 9 9 16 16 9 9 15 15 5 5 14 14 5 5 13 13 6 6 21 21 6 6 20 20 11 11 29 29 11 11 30 30 10 10 31 31 10 10 32 32 7 7 19 19 7 7 18 18 12 12 35 35 12 12 36 36 15 15 37 37 16 16 38 38 8 8 26 26 8 8 25 25 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 9 9 9 11 11 11 11 9 9 12 12 17 17 17 17 24 24 24 24 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 25 25 25 25 26 26 26 26 6 10 6 10 13 14 13 14 5 10 20 21 18 19 18 19 25 26 25 26 15 16 15 16 22 31 22 31 23 32 23 32 18 29 18 29 19 30 19 30 25 35 25 35 26 36 26 36 17 33 17 33 17 34 17 34 27 37 27 37 27 38 27 38 13 33 13 33 14 34 14 34 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 20 39 20 39 21 40 21 40 -4.3434 177.4731 172.9661 -5.2175 176.646 -4.1733 -0.6402 178.5405 177.1796 -4.9263 131.0619 -54.3194 0.11 -179.9225 -179.9018 0.0658 -0.3089 179.7463 179.902 -0.0428 -74.6183 106.6435 107.324 -71.4143 -178.6482 1.0175 0.076 179.7416 178.7592 -0.9659 0.031 -179.6941 179.2089 -0.9083 -0.0095 179.8733 -179.1227 1.0625 0.0246 -179.7902 174.7599 -4.4549 0.0362 -179.1787 -174.3217 5.1738 0.1139 179.6094 -0.0199 179.9504 -179.9044 0.0659 -0.0101 179.9795 179.808 -0.2024 -0.1135 179.7479 -179.7795 0.0818 -0.1007 -179.8632 179.6247 -0.1378 -179.998 0.0312 0.0347 -179.9361 -179.9868 0.0235 -0.0196 179.9907 0.128 -179.8937 179.3353 -0.6864 -0.4247 179.785 -179.9204 0.2893 0.0445 179.894 -179.8168 0.0328 0.0635 -179.786 179.8256 -0.0238 179.6089 -0.3698 -0.4472 179.5741 -179.4589 0.3342 0.5972 -179.6097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 14297 LenP2D= 44455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.31D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00626 0.00740 0.00781 0.01002 0.01455 0.01471 0.01489 0.01564 0.01632 0.01636 0.01710 0.01790 0.01873 0.01920 0.01961 0.02024 0.02037 0.02049 0.02051 0.02081 0.02089 0.02092 0.02098 0.02099 0.02101 0.02106 0.02108 0.02110 0.02113 0.02122 0.02138 0.02145 0.02150 0.02158 0.02199 0.04310 0.09155 0.09797 0.15481 0.15540 0.15976 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16021 0.16038 0.20085 0.21740 0.21999 0.22005 0.22038 0.22136 0.22974 0.23276 0.23544 0.23664 0.24152 0.24509 0.24909 0.24967 0.24998 0.25000 0.25000 0.25005 0.25072 0.26064 0.31168 0.31990 0.32704 0.33952 0.33996 0.34038 0.34065 0.34083 0.34659 0.34709 0.34716 0.34754 0.34761 0.34776 0.34949 0.34967 0.35636 0.38734 0.40254 0.40359 0.41374 0.41590 0.41733 0.41861 0.42625 0.43142 0.43439 0.43697 0.44195 0.44292 0.44535 0.45570 0.45695 0.45762 0.45837 0.46001 0.46484 0.47505 0.48476 0.55205 0.66702 0.71025 0.94515 0.94729 0.94876 RFO step: Lambda=-1.09871862D-07. 1 2 3 0.00165641 0.00000221 0.00000000 0.00000121 0.00000085 0.00000085 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 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 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 2.44592 2.44364 2.44701 2.44745 2.64651 2.66904 1.93347 2.48366 2.65275 2.78790 2.78266 2.84477 2.68531 2.68221 2.69786 2.69192 2.69769 2.70238 2.64691 2.07326 2.65552 2.05984 2.66941 2.07310 2.66440 2.06867 2.67288 2.66867 2.06506 2.06594 2.65084 2.06751 2.65076 2.06823 2.67152 2.06961 2.67397 2.06905 2.67494 2.67358 2.06573 2.06596 2.06959 2.28249 1.98993 2.00923 2.20264 2.16287 2.05915 2.06116 2.15966 2.06176 2.06176 2.10503 1.97635 2.20073 2.10946 2.09099 2.08273 2.03694 2.16009 2.08615 2.06236 2.14094 2.07597 2.10795 2.09144 2.08379 2.08938 2.07775 2.11598 2.09891 2.09625 2.08717 2.09871 2.08960 2.09482 2.07939 2.08567 2.11813 2.07385 2.12483 2.08450 2.09089 2.11178 2.08051 2.10744 2.06901 2.10674 2.10460 2.08368 2.09481 2.09608 2.09059 2.09647 2.09861 2.08902 2.09556 2.08253 2.08089 2.11973 2.07794 2.12387 2.08136 2.08014 2.12258 2.08046 2.09129 2.09554 2.09635 -0.11910 3.06960 2.95892 -0.13557 3.11171 -0.03263 0.03425 -3.11009 2.94654 -0.24863 2.37147 -0.86615 0.00422 -3.13899 -3.13785 0.00213 -0.00750 -3.14088 3.13680 0.00342 -0.79948 2.34044 2.39229 -0.75098 -3.14040 -0.04313 0.00286 3.10013 -3.13584 -0.00614 0.00410 3.13380 3.13578 -0.00682 -0.00319 3.13740 -3.13349 0.02101 0.00528 -3.12340 3.08467 -0.05665 0.03545 -3.10587 -3.06883 0.05849 -0.02398 3.10334 0.00004 3.14126 -3.14056 0.00066 -0.00424 3.14041 3.12416 -0.01439 -0.00753 3.12513 -3.10503 0.02763 -0.00641 3.13525 -3.13607 0.00558 3.14100 -0.00023 0.00105 -3.14018 -3.13888 -0.00028 0.00107 3.13967 -0.01979 3.12948 3.12153 -0.01239 -0.00271 3.14147 -3.12994 0.01424 0.00522 -3.14069 -3.12740 0.00987 0.00174 -3.13553 -3.13992 0.00600 -3.14098 -0.00687 -0.00779 3.12632 -3.13097 0.00810 0.01902 -3.12510 -0.00001 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00001 0.00010 0.00004 0.00005 0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00003 -0.00006 0.00008 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00003 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00007 0.00007 0.00000 0.00001 0.00000 0.00001 0.00005 0.00004 0.00004 0.00002 -0.00001 0.00001 -0.00006 -0.00003 0.00002 0.00002 0.00006 0.00007 -0.00003 -0.00003 -0.00001 0.00001 -0.00015 0.00001 0.00003 0.00016 0.00003 0.00019 0.00013 0.00002 -0.00006 -0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00005 -0.00001 0.00001 0.00004 0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00000 -0.00014 0.00006 0.00009 -0.00008 -0.00010 0.00005 0.00005 -0.00017 0.00007 0.00010 -0.00009 -0.00002 0.00010 0.00001 -0.00008 0.00007 0.00010 -0.00020 0.00010 -0.00025 0.00036 -0.00009 -0.00005 -0.00001 0.00007 -0.00004 -0.00010 0.00014 -0.00004 0.00002 0.00003 -0.00004 -0.00003 0.00007 -0.00006 -0.00004 0.00009 -0.00005 0.00005 0.00000 -0.00005 0.00002 0.00003 0.00009 -0.00016 0.00007 0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00015 0.00025 0.00039 0.00049 0.00099 0.00078 0.00075 0.00053 -0.00081 -0.00092 0.00182 0.00202 0.00008 0.00007 -0.00004 -0.00004 0.00025 0.00024 0.00013 0.00013 0.00104 0.00070 0.00115 0.00082 -0.00027 0.00002 0.00006 0.00036 0.00004 0.00037 -0.00029 0.00004 -0.00010 0.00002 0.00011 0.00023 0.00012 0.00013 -0.00010 -0.00009 0.00037 0.00028 0.00015 0.00007 -0.00028 -0.00040 -0.00009 -0.00021 0.00000 0.00005 -0.00012 -0.00007 -0.00001 0.00015 -0.00003 0.00014 0.00012 0.00014 -0.00017 -0.00016 0.00033 0.00015 0.00001 -0.00017 -0.00012 -0.00017 -0.00011 -0.00017 0.00012 -0.00004 0.00012 -0.00004 -0.00013 0.00003 -0.00004 0.00012 0.00000 -0.00005 0.00012 0.00007 -0.00007 -0.00006 -0.00009 -0.00007 -0.00015 -0.00017 0.00003 0.00001 0.00003 -0.00012 0.00003 -0.00012 0.00003 0.00008 0.00003 0.00008 -0.00006 -0.00005 -0.00003 -0.00001 -0.00019 0.00001 0.00003 0.00017 -0.00005 0.00033 0.00024 0.00006 -0.00008 0.00001 -0.00004 -0.00001 0.00006 0.00005 0.00005 0.00000 0.00004 0.00003 0.00004 0.00001 -0.00003 0.00000 -0.00003 -0.00006 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00004 0.00000 -0.00004 -0.00001 0.00007 -0.00007 -0.00003 0.00001 0.00001 -0.00010 0.00003 0.00006 0.00002 -0.00007 0.00003 0.00006 -0.00014 0.00008 0.00007 -0.00016 0.00009 -0.00033 0.00050 -0.00015 -0.00003 -0.00003 0.00006 -0.00004 -0.00011 0.00015 -0.00004 0.00000 0.00006 -0.00004 -0.00005 0.00009 -0.00009 -0.00007 0.00016 -0.00009 0.00005 0.00005 -0.00008 0.00000 0.00008 0.00014 -0.00020 0.00005 0.00006 0.00004 -0.00010 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00006 -0.00010 0.00002 0.00008 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00008 0.00022 0.00037 0.00066 0.00122 0.00107 0.00077 0.00062 -0.00115 -0.00149 0.00266 0.00283 -0.00008 -0.00007 0.00004 0.00005 0.00014 0.00018 0.00016 0.00021 0.00082 0.00044 0.00114 0.00075 -0.00025 0.00004 0.00013 0.00042 0.00007 0.00039 -0.00030 0.00001 -0.00004 0.00007 0.00010 0.00021 0.00006 0.00001 -0.00009 -0.00014 0.00044 0.00032 0.00024 0.00012 -0.00033 -0.00052 -0.00017 -0.00035 -0.00002 0.00004 -0.00012 -0.00006 -0.00001 0.00011 0.00004 0.00016 0.00006 0.00008 -0.00023 -0.00021 0.00029 0.00012 -0.00003 -0.00019 -0.00008 -0.00013 -0.00009 -0.00014 0.00009 -0.00003 0.00010 -0.00002 -0.00015 -0.00002 -0.00002 0.00011 0.00000 -0.00005 0.00019 0.00014 -0.00008 -0.00004 -0.00010 -0.00006 -0.00010 -0.00013 0.00007 0.00003 0.00002 -0.00011 -0.00003 -0.00015 0.00005 0.00010 0.00010 0.00015 2.44586 2.44359 2.44698 2.44744 2.64632 2.66906 1.93350 2.48384 2.65270 2.78823 2.78289 2.84483 2.68524 2.68222 2.69782 2.69191 2.69774 2.70243 2.64696 2.07326 2.65556 2.05987 2.66945 2.07310 2.66438 2.06867 2.67285 2.66861 2.06503 2.06591 2.65086 2.06753 2.65077 2.06823 2.67151 2.06960 2.67399 2.06905 2.67490 2.67356 2.06569 2.06593 2.06959 2.28245 1.98992 2.00929 2.20257 2.16285 2.05916 2.06118 2.15956 2.06179 2.06183 2.10505 1.97628 2.20076 2.10952 2.09085 2.08281 2.03701 2.15993 2.08624 2.06203 2.14144 2.07582 2.10792 2.09141 2.08385 2.08934 2.07764 2.11614 2.09888 2.09625 2.08723 2.09866 2.08955 2.09492 2.07930 2.08560 2.11828 2.07376 2.12488 2.08455 2.09081 2.11179 2.08058 2.10758 2.06881 2.10680 2.10467 2.08372 2.09471 2.09607 2.09060 2.09647 2.09860 2.08904 2.09554 2.08252 2.08085 2.11979 2.07783 2.12389 2.08144 2.08013 2.12257 2.08048 2.09131 2.09553 2.09633 -0.11918 3.06981 2.95928 -0.13491 3.11293 -0.03156 0.03502 -3.10946 2.94539 -0.25012 2.37413 -0.86333 0.00414 -3.13906 -3.13781 0.00218 -0.00736 -3.14070 3.13696 0.00362 -0.79866 2.34088 2.39343 -0.75022 -3.14065 -0.04309 0.00299 3.10055 -3.13577 -0.00576 0.00380 3.13381 3.13574 -0.00675 -0.00309 3.13761 -3.13343 0.02102 0.00519 -3.12354 3.08511 -0.05633 0.03569 -3.10576 -3.06915 0.05798 -0.02415 3.10299 0.00003 3.14130 -3.14067 0.00060 -0.00424 3.14052 3.12420 -0.01422 -0.00747 3.12521 -3.10526 0.02742 -0.00612 3.13537 -3.13610 0.00539 3.14092 -0.00036 0.00096 -3.14032 -3.13879 -0.00030 0.00116 3.13965 -0.01994 3.12946 3.12150 -0.01228 -0.00271 3.14142 -3.12975 0.01438 0.00515 -3.14073 -3.12750 0.00981 0.00164 -3.13566 -3.13985 0.00603 -3.14096 -0.00698 -0.00782 3.12616 -3.13092 0.00820 0.01911 -3.12495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.007504 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.006211e-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 1 2 3 4 5 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 7 7 8 8 9 11 28 9 12 17 24 10 15 16 13 14 20 21 18 29 19 30 22 31 23 32 18 19 33 34 25 35 26 36 27 37 27 38 25 26 39 40 41 1.2943 1.2931 1.2949 1.2951 1.4005 1.4124 1.0231 1.3143 1.4038 1.4753 1.4725 1.5054 1.421 1.4194 1.4276 1.4245 1.4276 1.43 1.4007 1.0971 1.4052 1.09 1.4126 1.097 1.4099 1.0947 1.4144 1.4122 1.0928 1.0932 1.4028 1.0941 1.4027 1.0945 1.4137 1.0952 1.415 1.0949 1.4155 1.4148 1.0931 1.0933 1.0952 -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 = 0.0001|-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 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 9 9 11 9 1 1 2 3 3 4 5 5 6 9 9 15 5 5 13 6 6 20 11 11 18 11 11 19 10 10 22 10 10 23 7 7 18 13 13 17 14 14 17 12 12 25 12 12 26 15 15 27 16 16 27 8 8 25 20 20 24 21 21 24 22 22 23 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 28 28 12 2 17 17 4 24 24 6 10 10 15 16 16 13 14 14 20 21 21 18 29 29 19 30 30 22 31 31 23 32 32 18 19 19 17 33 33 17 34 34 25 35 35 26 36 36 27 37 37 27 38 38 25 26 26 24 39 39 24 40 40 23 41 41 130.777 114.0145 115.1201 126.2021 123.9236 117.9805 118.096 123.7394 118.13 118.1304 120.6091 113.2362 126.0925 120.8632 119.8049 119.3319 116.7079 123.7641 119.5278 118.1646 122.6668 118.9444 120.7768 119.8307 119.3925 119.7127 119.0462 121.2369 120.259 120.1065 119.5862 120.247 119.7251 120.0244 119.1401 119.5002 121.3597 118.8231 121.7436 119.4333 119.7993 120.9962 119.2043 120.7473 118.5453 120.7075 120.5849 119.3861 120.0239 120.0967 119.7823 120.1191 120.2414 119.6918 120.0668 119.3201 119.2264 121.4518 119.0569 121.6887 119.2529 119.1834 121.6146 119.2018 119.8223 120.0655 120.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 28 28 9 9 28 28 12 12 9 9 1 1 2 2 3 3 4 4 5 5 6 6 9 9 16 16 9 9 15 15 5 5 14 14 5 5 13 13 6 6 21 21 6 6 20 20 11 11 29 29 11 11 30 30 10 10 31 31 10 10 32 32 7 7 19 19 7 7 18 18 12 12 35 35 12 12 36 36 15 15 37 37 16 16 38 38 8 8 26 26 8 8 25 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 9 9 9 11 11 11 11 9 9 12 12 17 17 17 17 24 24 24 24 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 25 25 25 25 26 26 26 6 10 6 10 13 14 13 14 5 10 20 21 18 19 18 19 25 26 25 26 15 16 15 16 22 31 22 31 23 32 23 32 18 29 18 29 19 30 19 30 25 35 25 35 26 36 26 36 17 33 17 33 17 34 17 34 27 37 27 37 27 38 27 38 13 33 13 33 14 34 14 34 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 20 39 20 39 21 40 21 -6.8242 175.875 169.5334 -7.7673 178.2878 -1.8694 1.9625 -178.1947 168.8243 -14.2454 135.8752 -49.6269 0.2418 -179.8507 -179.7856 0.1219 -0.4297 -179.9591 179.7251 0.1958 -45.8068 134.0971 137.0683 -43.0279 -179.9319 -2.4712 0.1638 177.6245 -179.6704 -0.3519 0.2349 179.5534 179.6668 -0.3906 -0.183 179.7596 -179.5358 1.2039 0.3028 -178.9576 176.7387 -3.2457 2.031 -177.9534 -175.8308 3.3515 -1.3739 177.8084 0.0023 179.9809 -179.9406 0.038 -0.2427 179.932 179.0011 -0.8243 -0.4313 179.0567 -177.9051 1.5829 -0.3674 179.6364 -179.6838 0.32 179.9659 -0.0131 0.0602 -179.9189 -179.8444 -0.0159 0.0611 179.8896 -1.1338 179.3058 178.8502 -0.7101 -0.1554 179.9928 -179.3325 0.8158 0.2993 -179.9484 -179.1869 0.5654 0.0996 -179.6526 -179.9042 0.3436 -179.965 -0.3938 -0.4465 179.1247 -179.3914 0.464 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.22769999999974 AuxInfo=1/0/N:27,22,23,15,16,13,14,20,21,18,19,25,26,10,11,12,17,24,9,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s6;s11;s11;s10;s10;s7;s13s17;s14s17;s12;s12;s15;s16;s8;s20s24;s21s24;s22s23;s5;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162699 0.000000 13.256555 11.956569 0.000000 13.563488 12.396542 2.162543 0.000000 6.318440 6.355779 8.629270 8.509831 0.000000 7.600973 6.958300 6.317304 6.338516 2.368356 0.000000 1.222088 1.221143 12.131283 12.474409 5.675950 6.666177 0.000000 12.826312 11.619816 1.221131 1.221669 7.935149 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8.088689 6.647347 1.505390 0.000000 5.028028 5.027854 9.330959 9.290271 1.412397 2.995640 4.288431 8.631910 2.557332 3.810077 0.000000 8.965455 8.088797 5.034899 5.034102 3.684364 1.403776 7.904120 4.292700 2.424332 3.045329 4.377107 0.000000 4.172830 4.798861 10.754591 10.682344 2.417756 4.395853 3.770183 10.048797 3.777330 4.789608 1.427644 5.784537 0.000000 4.812580 4.186006 8.799340 8.925520 2.502092 2.932054 3.783650 8.193569 3.121438 4.587962 1.424501 4.152919 2.464133 0.000000 9.087025 9.241900 8.562901 7.812527 2.953328 3.682990 8.491402 7.569039 2.545624 1.421006 4.295019 4.221517 4.992416 5.278367 0.000000 9.933502 9.739815 6.913798 6.643224 3.607652 3.105378 9.166838 6.145386 2.530787 1.419365 4.940146 3.182380 5.954470 5.587451 2.451512 0.000000 2.375616 2.376037 11.148255 11.304727 4.223440 5.338048 1.475295 10.581372 5.283438 6.615386 2.813136 6.590153 2.423383 2.437506 7.035095 7.705246 0.000000 2.772848 3.651820 11.591236 11.615711 3.714907 5.397992 2.491849 10.944474 4.999023 6.129842 2.458971 6.756826 1.400685 2.846657 6.359409 7.276252 1.414426 0.000000 3.652961 2.781100 9.803985 10.023399 3.765503 4.287240 2.494526 9.269748 4.520754 5.972305 2.447091 5.423574 2.824709 1.405240 6.584990 6.978936 1.412201 2.464528 0.000000 9.540778 8.447770 4.179832 4.804255 4.744176 2.429047 8.414702 3.773728 3.573431 4.197185 5.271450 1.427554 6.675958 4.825213 5.489690 3.980872 7.201905 7.528592 5.947480 0.000000 9.824402 8.983772 4.804866 4.177611 4.383767 2.486493 8.787027 3.773359 3.103830 3.273709 5.199673 1.430037 6.555233 5.078968 4.103821 3.436066 7.470369 7.576755 6.340954 2.461480 0.000000 10.392713 10.636054 9.004490 8.099878 4.310872 4.898733 9.852700 7.990852 3.840754 2.457168 5.667207 5.205916 6.267191 6.681128 1.412593 2.828180 8.400907 7.647225 7.989668 6.382608 4.895300 0.000000 11.134425 11.066973 7.461067 6.987267 4.777929 4.479812 10.435189 6.665630 3.828029 2.453300 6.165459 4.407614 7.051269 6.924196 2.825779 1.409942 8.964386 8.418875 8.313315 5.145606 4.355044 2.447542 0.000000 11.530202 10.357783 2.375513 2.375713 6.472099 4.221588 10.383566 1.472518 5.149544 5.300039 7.166472 2.820214 8.582156 6.770444 6.295731 4.917197 9.179113 9.495891 7.895721 2.429030 2.429947 6.866670 5.636222 0.000000 10.831322 9.609594 2.777737 3.654424 6.053816 3.720901 9.669781 2.492664 4.804804 5.196501 6.624495 2.460334 8.040027 6.132176 6.404989 4.778564 8.502706 8.883988 7.202126 1.402764 2.837507 7.122198 5.708968 1.415515 0.000000 11.077360 10.078170 3.652737 2.775485 5.775057 3.757610 9.990447 2.490855 4.466814 4.486618 6.565169 2.460474 7.937938 6.329747 5.266959 4.342205 8.726889 8.921677 7.525419 2.835102 1.402719 5.829795 5.016428 1.414796 2.468853 0.000000 11.346434 11.476388 8.503858 7.717583 5.065152 5.223273 10.747515 7.581711 4.342936 2.837589 6.474907 5.286130 7.189815 7.396958 2.448840 2.449447 9.275929 8.586040 8.760701 6.241125 5.006707 1.413708 1.415006 6.577863 6.823490 5.722368 0.000000 6.678826 7.027290 9.430524 9.162004 1.023147 3.226871 6.159533 8.625668 2.043143 2.457004 2.066065 4.462993 2.513008 3.378605 2.610734 3.640163 4.712117 3.911556 4.513083 5.548066 5.039469 3.840874 4.596599 7.181794 6.824521 6.418349 4.681800 0.000000 4.828497 5.769334 11.291694 11.120560 2.626550 4.895944 4.651253 10.539415 4.019318 4.719619 2.190918 6.269480 1.097123 3.458258 4.695208 5.880394 3.418818 2.161946 3.921828 7.239392 6.951102 5.832433 6.815726 9.072403 8.594476 8.351995 6.799311 2.268868 0.000000 5.786721 4.855905 7.734603 7.919285 2.747709 2.220054 4.671565 7.153799 2.839973 4.337946 2.173731 3.250261 3.446691 1.090022 5.209155 5.190442 3.434470 3.936423 2.179794 3.831963 4.230449 6.585447 6.568279 5.750041 5.096266 5.397816 7.170246 3.750467 4.351944 0.000000 8.434072 8.692007 9.173441 8.346094 2.767122 3.916622 7.898416 8.139169 2.765332 2.187843 3.911177 4.627654 4.451993 4.947041 1.097035 3.448071 6.483218 5.760861 6.149244 5.981807 4.487723 2.174659 3.922338 6.836778 6.959831 5.725478 3.439569 2.388676 4.137671 5.027167 0.000000 9.966653 9.596261 6.267135 6.339474 3.892136 2.897448 9.124969 5.659163 2.733646 2.180318 5.070309 2.806684 6.184885 5.506742 3.443848 1.094693 7.701879 7.421307 6.866303 3.245590 3.381309 3.922861 2.175059 4.430814 4.046245 4.164452 3.441028 4.117074 6.250208 4.988899 4.354188 0.000000 2.428386 3.975083 12.673837 12.673929 4.599867 6.438076 2.690982 12.018419 5.943793 6.964215 3.459923 7.809998 2.183274 3.939092 7.064468 8.118047 2.171145 1.092781 3.445559 8.596334 8.603526 8.277619 9.186415 10.565785 9.959402 9.962649 9.261647 4.615996 2.514214 5.028949 6.413978 8.316007 0.000000 3.976955 2.436742 9.667903 10.006231 4.673733 4.750425 2.692367 9.219147 5.230025 6.721953 3.446683 5.699625 3.917598 2.179952 7.421339 7.648184 2.167049 3.444724 1.093246 6.039826 6.620379 8.830388 9.018593 7.922565 7.188642 7.677032 9.547486 5.498686 5.014704 2.533543 7.021548 7.433604 4.331184 0.000000 9.086070 7.969756 4.851274 5.781767 4.734013 2.628268 7.964128 4.664672 3.762675 4.567087 5.089264 2.174306 6.435055 4.563027 5.935426 4.358008 6.810108 7.192073 5.578044 1.094082 3.446175 6.896394 5.598054 3.429325 2.175363 3.928824 6.757003 5.554122 7.048266 3.629204 6.405929 3.499422 8.243314 5.634960 0.000000 9.616380 8.954428 5.776254 4.837835 4.090698 2.735007 8.655834 4.656604 2.952946 2.961900 4.971663 2.186053 6.226500 5.037994 3.444477 3.455045 7.314720 7.294153 6.307854 3.451909 1.094460 4.248674 4.260759 3.425668 3.931807 2.168362 4.607944 4.635787 6.530772 4.351916 3.679528 3.728680 8.269960 6.697134 4.346376 0.000000 10.768594 11.157482 9.905268 8.834296 5.004613 5.815335 10.317069 8.837522 4.718864 3.447623 6.277791 6.156994 6.715032 7.356355 2.175253 3.923302 8.900906 8.059810 8.601083 7.389762 5.733842 1.095191 3.441349 7.760339 8.107402 6.634935 2.179877 4.433929 6.176781 7.347914 2.498362 5.017994 8.595886 9.475565 7.929493 4.962294 0.000000 12.010534 11.877779 7.289488 6.958199 5.706690 5.183539 11.286717 6.615345 4.701114 3.443068 7.061068 4.933381 7.974054 7.745357 3.920665 2.171649 9.827023 9.323103 9.129360 5.416974 4.908390 3.440545 1.094893 5.746646 5.798106 5.336412 2.180239 5.562862 7.756898 7.322183 5.017216 2.500039 10.099302 9.786017 5.839903 4.989719 4.347653 0.000000 11.410206 10.079262 2.432778 3.977194 6.924288 4.611497 10.226056 2.691108 5.724674 6.143863 7.416532 3.461164 8.814845 6.837877 7.402515 5.615332 9.131500 9.590536 7.811560 2.184884 3.930221 8.090766 6.500680 2.170464 1.093139 3.448631 7.697090 7.703435 9.404184 5.798833 7.988209 4.767925 10.663531 7.703073 2.535740 5.024520 9.099520 6.456768 0.000000 11.817619 10.852671 3.973628 2.428080 6.493556 4.663868 10.753509 2.687602 5.222906 5.068750 7.323767 3.461680 8.651380 7.147048 5.612057 4.955539 9.495587 9.652062 8.329339 3.927900 2.184173 6.007915 5.406986 2.169363 3.448489 1.093261 5.917256 7.064894 9.013161 6.259521 6.028266 4.944293 10.669203 8.489874 5.021671 2.523526 6.687065 5.716754 4.332976 0.000000 12.359244 12.549413 9.090903 8.210970 6.131720 6.298640 11.796710 8.178256 5.438108 3.932766 7.537811 6.280324 8.192347 8.486420 3.441170 3.441273 10.328698 9.591494 9.844744 7.174719 5.907175 2.179293 2.180959 7.307844 7.641381 6.472715 1.095180 5.689233 7.733315 8.264237 4.342900 4.344926 10.222417 10.639854 7.715075 5.507620 2.511965 2.513004 8.474826 6.549002 0.000000 0.2590461 0.0849704 0.0666796 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= 275 275 276 277 277 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 14238 LenP2D= 44240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.52D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 274 274 275 275 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1249.95698629375 -1250.17491026954 -0.217923975787 -1250.48387661736 -0.308966347827 -1250.46221196444 0.021664652921 -1250.53748113735 -0.075269172904 -1250.55899014964 -0.021509012297 -1250.56374082364 -0.004750673994 -1250.56539092197 -0.001650098336 -1250.56545396313 -0.000063041155 -1250.56546227503 -0.000008311906 -1250.56550272526 -0.000040450223 -1250.56550706374 -0.000004338487 -1250.56549139324 0.000015670502 -1250.56551223804 -0.000020844796 -1250.56551323477 -0.000000996734 -1250.56551324588 -0.000000011109 -1250.56551324649 -0.000000000606 -1250.56551324660 -0.000000000116 -1250.56551324662 -0.000000000016 -1250.56551324664 -0.000000000018 -1250.56551325 20 1.246233022741e+03 -7.287077543673e+03 2.605230631912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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. -2.79023831e-01 3.54337002e+00 1.62491361e-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 8 8 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 0.080067360 0.054794914 -0.001801953 -0.005129031 -0.097037134 -0.000103036 -0.019908137 -0.057767799 -0.076199329 -0.057410081 0.018128885 0.076449903 -0.006696836 -0.008871445 0.000803949 -0.003880970 -0.006569189 -0.003940648 -0.059699186 0.034230050 0.001519248 0.063262977 0.032317712 0.000136783 0.015600008 0.009732573 0.000820194 0.005928618 -0.011222698 -0.002475267 -0.008601853 0.017047697 0.001114015 0.019374139 0.008906932 -0.000878149 -0.004501411 -0.001363830 -0.000127607 -0.014733479 -0.009872636 0.000494910 0.004894643 -0.000224237 0.006748018 -0.001468227 -0.002787948 -0.008079517 -0.011556080 0.004662081 0.000137812 0.016618098 0.002481621 -0.000405038 0.010729552 -0.011725381 -0.000309234 0.004519717 -0.000614107 -0.002064599 0.001822456 0.002836876 0.003396175 -0.002000753 0.005907928 0.010059814 -0.005801636 0.003341948 -0.009430125 0.008934233 0.004233059 -0.000194239 -0.010027622 -0.009259338 -0.009225149 -0.012786825 -0.001065182 0.008196719 -0.007784665 0.009252797 0.001477194 -0.001718635 -0.004530183 0.000476954 -0.001348873 0.005149870 0.000097538 0.001976879 0.006115095 -0.000264927 0.002087356 -0.001540002 0.002901809 0.000693585 -0.001914474 -0.002340081 -0.001439545 -0.001965379 0.000037968 0.000669857 0.002646971 0.000069844 0.002016522 0.000363127 -0.000072304 0.001446395 0.001113597 0.002121515 -0.000536641 0.001430362 0.003026241 -0.001539076 0.001074908 -0.002488419 -0.000499206 0.001137590 0.001951615 0.000404322 -0.000856145 -0.001959586 -0.001977947 0.002280517 0.000320990 0.097037134 0.020483071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1250.59705330734 -1250.59712427089 -0.000070963551 -1250.59712347301 0.000000797878 -1250.59712461245 -0.000001139440 -1250.59712472096 -0.000000108511 -1250.59712490233 -0.000000181367 -1250.59712491820 -0.000000015870 -1250.59712491873 -0.000000000527 -1250.59712491871 0.000000000015 -1250.59712491876 -0.000000000050 -1250.59712491873 0.000000000029 -1250.59712492 11 1.244792569378e+03 -7.246397298059e+03 2.585783857947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85883 0.99060 0.92988 1.02262 1.21941 1.04428 0.26798 0.37552 0.37472 1.13276 0.85883 0.99106 0.92987 1.37207 0.87152 1.04228 0.45496 0.18607 0.37247 1.13276 0.85884 0.99008 0.93074 1.27676 1.01043 0.99965 0.42384 0.32425 0.27372 1.13276 0.85884 0.99002 0.93028 1.15930 1.15306 0.97477 0.36073 0.40170 0.26004 1.15911 0.83112 0.82112 0.76430 0.96854 0.99515 1.16035 0.10388 0.18597 0.46887 1.15949 0.83054 0.85593 0.76005 1.04018 1.00683 0.94666 0.11725 0.09478 0.30424 1.15966 0.83047 0.89399 0.64670 0.98957 0.95699 0.96290 0.14657 0.08029 0.31244 1.15966 0.83047 0.89379 0.64671 0.99599 0.96869 0.94457 0.19862 0.24808 0.09283 1.17440 0.81407 0.77245 0.31488 0.84877 0.91061 0.78408 0.04801 0.08687 0.17695 1.17434 0.81389 0.75087 0.45401 0.87639 0.85075 0.88133 0.00567 0.03020 -0.07539 1.17442 0.81406 0.76917 0.32921 0.85001 0.92422 0.78873 -0.09377 -0.19755 0.18912 1.17442 0.81400 0.76855 0.38892 0.81709 0.83263 0.91518 -0.01852 0.09484 -0.07628 1.17433 0.81410 0.74631 0.56988 0.90495 0.93128 0.79462 0.06318 0.17282 0.25956 1.17434 0.81404 0.75265 0.55738 0.96726 0.89530 0.76579 0.09798 0.02619 0.23255 1.17439 0.81403 0.75023 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0.12940 0.15915 0.05276 0.49376 0.17288 0.51393 0.25261 0.50403 0.17572 0.51477 0.22709 0.51405 0.22117 0.50624 0.20469 0.50601 0.20572 0.51205 0.22445 0.51365 0.23070 0.51455 0.24671 0.51425 0.24356 0.50669 0.20620 0.50652 0.20790 0.51426 0.24366 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 O O 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 -0.216599 -0.211877 -0.221068 -0.221496 -0.458397 -0.115944 0.020409 0.020599 0.068912 0.237946 0.452394 0.289153 -0.431010 -0.283469 -0.407269 -0.331723 0.395894 -0.347478 -0.374079 -0.372157 -0.304693 -0.219243 -0.223836 0.372253 -0.345110 -0.350994 -0.223288 0.333356 0.233459 0.320252 0.258142 0.264779 0.289075 0.288266 0.263494 0.255651 0.238738 0.242192 0.287103 0.285588 0.242076 0.00000 -1.69751643e-01 3.88605738e+00 2.03769654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4315 9.8774 0.5179 9.9003 -242.1384 -152.0364 -149.6576 -8.9840 2.4477 5.5073 -60.8609 29.2411 31.6199 -8.9840 2.4477 5.5073 -127.6760 135.2097 5.9915 22.1212 335.8821 -4.6479 -2.7230 9.4301 28.5455 6.4206 -19362.2583 -4540.2624 -616.8745 -335.4381 -39.9523 -435.2807 -156.5216 -79.2320 -228.6986 -3719.1697 -2447.1498 -841.2752 -143.2136 -61.9464 -92.3116 0 -1250.5971249 3.079E-9 2.656E-5 -45.248617,21.7400299,23.508587,-6.6793547,1.8197977,4.0945594 C01 [X(C19H14N4O4)] -0.1697516 3.8860574 0.2037697 @ 0.000002479 -0.000012048 0.000003876 0.000021335 0.000009251 0.000007850 -0.000017184 -0.000015403 0.000011299 -0.000029522 -0.000019205 0.000000881 -0.000064965 -0.000025879 -0.000004018 0.000037228 -0.000095422 -0.000125904 0.000025880 -0.000001863 0.000017901 0.000022806 0.000004710 -0.000011236 0.000052351 0.000083012 0.000052256 -0.000026308 0.000042219 0.000016930 0.000049691 0.000008615 -0.000008192 -0.000012830 0.000026003 0.000102770 -0.000026889 0.000012871 0.000005690 -0.000009993 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-0.000010342 -0.000005667 -0.000002656 -0.000012260 348.22769999999974 AuxInfo=1/0/N:27,22,23,15,16,13,14,20,21,18,19,25,26,10,11,12,17,24,9,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s6;s11;s11;s10;s10;s7;s13s17;s14s17;s12;s12;s15;s16;s8;s20s24;s21s24;s22s23;s5;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000296377 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.22769999999974 0 1 AuxInfo=1/0/N:27,22,23,15,16,13,14,20,21,18,19,25,26,10,11,12,17,24,9,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s6;s11;s11;s10;s10;s7;s13s17;s14s17;s12;s12;s15;s16;s8;s20s24;s21s24;s22s23;s5;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24730.inp" -scrdir="/scratch/" chk=000296377-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 000296377 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 16 16 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 15.9949146 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000065 0.098686 0.026701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.034674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2165.2237740232 298 704 298 94 94 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 41 41 41 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 0 348.22769999999974 AuxInfo=1/0/N:27,22,23,15,16,13,14,20,21,18,19,25,26,10,11,12,17,24,9,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s6;s11;s11;s10;s10;s7;s13s17;s14s17;s12;s12;s15;s16;s8;s20s24;s21s24;s22s23;s5;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283769 0.000000 13.453197 12.069871 0.000000 13.634385 12.415149 2.284095 0.000000 6.392462 6.425646 8.708631 8.530486 0.000000 7.706890 7.036282 6.397767 6.416406 2.358628 0.000000 1.294326 1.293121 12.251663 12.484458 5.698489 6.712065 0.000000 12.915551 11.644002 1.294902 1.295135 7.936180 5.693947 11.743699 0.000000 7.570550 7.292729 7.396657 7.197191 1.400473 1.314298 6.741526 6.602928 0.000000 8.817879 8.723640 7.524003 7.088898 2.427146 2.514885 8.088690 6.647347 1.505390 0.000000 5.028028 5.027855 9.330959 9.290270 1.412396 2.995639 4.288432 8.631909 2.557332 3.810077 0.000000 8.965455 8.088797 5.034899 5.034103 3.684363 1.403776 7.904121 4.292700 2.424332 3.045329 4.377106 0.000000 4.172830 4.798861 10.754591 10.682344 2.417756 4.395853 3.770184 10.048796 3.777330 4.789607 1.427644 5.784536 0.000000 4.812580 4.186006 8.799339 8.925519 2.502092 2.932054 3.783650 8.193568 3.121438 4.587963 1.424501 4.152918 2.464133 0.000000 9.087025 9.241900 8.562900 7.812527 2.953328 3.682990 8.491402 7.569039 2.545623 1.421006 4.295019 4.221516 4.992416 5.278367 0.000000 9.933502 9.739815 6.913797 6.643224 3.607652 3.105378 9.166839 6.145386 2.530786 1.419366 4.940146 3.182379 5.954470 5.587452 2.451512 0.000000 2.375616 2.376037 11.148255 11.304727 4.223440 5.338048 1.475295 10.581372 5.283438 6.615386 2.813137 6.590153 2.423383 2.437507 7.035095 7.705246 0.000000 2.772848 3.651820 11.591236 11.615711 3.714907 5.397992 2.491850 10.944473 4.999023 6.129843 2.458971 6.756826 1.400685 2.846658 6.359409 7.276253 1.414426 0.000000 3.652960 2.781100 9.803984 10.023398 3.765503 4.287239 2.494527 9.269747 4.520754 5.972306 2.447092 5.423573 2.824709 1.405240 6.584990 6.978936 1.412202 2.464529 0.000000 9.540778 8.447771 4.179831 4.804254 4.744176 2.429047 8.414703 3.773727 3.573432 4.197185 5.271450 1.427555 6.675958 4.825214 5.489690 3.980871 7.201906 7.528593 5.947481 0.000000 9.824401 8.983772 4.804865 4.177610 4.383766 2.486494 8.787027 3.773358 3.103830 3.273709 5.199672 1.430037 6.555232 5.078968 4.103821 3.436066 7.470369 7.576755 6.340954 2.461480 0.000000 10.392713 10.636054 9.004490 8.099878 4.310871 4.898733 9.852700 7.990852 3.840753 2.457168 5.667207 5.205915 6.267190 6.681128 1.412593 2.828181 8.400907 7.647225 7.989667 6.382608 4.895300 0.000000 11.134426 11.066974 7.461067 6.987267 4.777930 4.479813 10.435189 6.665630 3.828029 2.453300 6.165459 4.407614 7.051269 6.924197 2.825779 1.409942 8.964387 8.418876 8.313316 5.145607 4.355045 2.447542 0.000000 11.530201 10.357783 2.375512 2.375713 6.472099 4.221589 10.383566 1.472517 5.149544 5.300039 7.166472 2.820214 8.582155 6.770444 6.295731 4.917197 9.179113 9.495891 7.895721 2.429029 2.429947 6.866670 5.636223 0.000000 10.831321 9.609594 2.777737 3.654424 6.053816 3.720901 9.669781 2.492664 4.804804 5.196501 6.624494 2.460335 8.040027 6.132175 6.404989 4.778563 8.502706 8.883989 7.202126 1.402764 2.837506 7.122198 5.708968 1.415515 0.000000 11.077360 10.078170 3.652736 2.775485 5.775056 3.757610 9.990448 2.490855 4.466814 4.486618 6.565169 2.460474 7.937938 6.329746 5.266959 4.342205 8.726889 8.921677 7.525418 2.835101 1.402719 5.829796 5.016429 1.414796 2.468852 0.000000 11.346434 11.476388 8.503857 7.717583 5.065152 5.223274 10.747516 7.581710 4.342936 2.837588 6.474907 5.286129 7.189815 7.396958 2.448840 2.449448 9.275930 8.586040 8.760701 6.241124 5.006707 1.413709 1.415005 6.577863 6.823489 5.722368 0.000000 6.678826 7.027290 9.430523 9.162004 1.023147 3.226871 6.159533 8.625667 2.043142 2.457004 2.066065 4.462992 2.513008 3.378605 2.610733 3.640163 4.712118 3.911556 4.513084 5.548066 5.039469 3.840873 4.596599 7.181794 6.824521 6.418349 4.681800 0.000000 4.828497 5.769333 11.291694 11.120560 2.626551 4.895944 4.651253 10.539414 4.019318 4.719619 2.190919 6.269480 1.097123 3.458258 4.695208 5.880395 3.418818 2.161945 3.921828 7.239393 6.951102 5.832432 6.815727 9.072404 8.594476 8.351995 6.799311 2.268869 0.000000 5.786721 4.855905 7.734602 7.919284 2.747709 2.220054 4.671566 7.153798 2.839974 4.337946 2.173731 3.250260 3.446691 1.090022 5.209155 5.190442 3.434471 3.936423 2.179794 3.831963 4.230448 6.585447 6.568280 5.750041 5.096265 5.397815 7.170246 3.750467 4.351944 0.000000 8.434072 8.692007 9.173441 8.346094 2.767121 3.916622 7.898416 8.139169 2.765331 2.187843 3.911176 4.627654 4.451992 4.947041 1.097036 3.448071 6.483218 5.760861 6.149244 5.981807 4.487723 2.174659 3.922338 6.836778 6.959831 5.725479 3.439570 2.388676 4.137671 5.027168 0.000000 9.966652 9.596261 6.267134 6.339474 3.892136 2.897448 9.124969 5.659162 2.733645 2.180318 5.070308 2.806684 6.184885 5.506742 3.443847 1.094692 7.701879 7.421307 6.866303 3.245590 3.381308 3.922861 2.175059 4.430813 4.046244 4.164452 3.441028 4.117074 6.250209 4.988899 4.354188 0.000000 2.428387 3.975083 12.673837 12.673928 4.599866 6.438076 2.690982 12.018418 5.943793 6.964215 3.459923 7.809997 2.183274 3.939093 7.064468 8.118047 2.171144 1.092780 3.445559 8.596334 8.603526 8.277618 9.186415 10.565785 9.959401 9.962648 9.261646 4.615996 2.514214 5.028949 6.413978 8.316006 0.000000 3.976954 2.436742 9.667903 10.006231 4.673733 4.750425 2.692368 9.219147 5.230026 6.721953 3.446684 5.699625 3.917598 2.179952 7.421339 7.648184 2.167049 3.444725 1.093246 6.039827 6.620379 8.830388 9.018594 7.922565 7.188642 7.677032 9.547486 5.498686 5.014704 2.533543 7.021548 7.433604 4.331184 0.000000 9.086069 7.969757 4.851273 5.781766 4.734012 2.628268 7.964128 4.664671 3.762676 4.567087 5.089264 2.174306 6.435055 4.563027 5.935426 4.358007 6.810109 7.192074 5.578045 1.094082 3.446175 6.896393 5.598054 3.429324 2.175363 3.928823 6.757003 5.554122 7.048267 3.629204 6.405928 3.499421 8.243314 5.634960 0.000000 9.616380 8.954428 5.776253 4.837835 4.090697 2.735008 8.655835 4.656603 2.952946 2.961901 4.971663 2.186053 6.226500 5.037994 3.444477 3.455045 7.314721 7.294153 6.307854 3.451909 1.094460 4.248675 4.260760 3.425667 3.931806 2.168362 4.607944 4.635787 6.530773 4.351916 3.679528 3.728679 8.269960 6.697134 4.346376 0.000000 10.768594 11.157481 9.905268 8.834296 5.004612 5.815335 10.317068 8.837521 4.718863 3.447623 6.277791 6.156993 6.715032 7.356355 2.175253 3.923303 8.900905 8.059809 8.601083 7.389762 5.733842 1.095191 3.441348 7.760339 8.107402 6.634935 2.179878 4.433928 6.176781 7.347914 2.498362 5.017993 8.595885 9.475565 7.929492 4.962294 0.000000 12.010534 11.877779 7.289488 6.958199 5.706690 5.183540 11.286718 6.615345 4.701114 3.443068 7.061067 4.933381 7.974054 7.745357 3.920664 2.171649 9.827023 9.323103 9.129360 5.416974 4.908389 3.440545 1.094893 5.746646 5.798106 5.336412 2.180238 5.562862 7.756898 7.322183 5.017217 2.500039 10.099302 9.786018 5.839903 4.989719 4.347653 0.000000 11.410205 10.079262 2.432777 3.977194 6.924288 4.611497 10.226057 2.691108 5.724675 6.143864 7.416532 3.461165 8.814845 6.837877 7.402515 5.615331 9.131501 9.590537 7.811561 2.184884 3.930221 8.090766 6.500680 2.170463 1.093139 3.448630 7.697090 7.703434 9.404185 5.798833 7.988209 4.767925 10.663531 7.703073 2.535741 5.024519 9.099520 6.456767 0.000000 11.817619 10.852671 3.973628 2.428080 6.493556 4.663868 10.753510 2.687602 5.222907 5.068750 7.323767 3.461680 8.651380 7.147048 5.612057 4.955539 9.495587 9.652063 8.329339 3.927900 2.184174 6.007916 5.406986 2.169364 3.448489 1.093262 5.917256 7.064895 9.013161 6.259521 6.028266 4.944293 10.669203 8.489874 5.021671 2.523526 6.687065 5.716754 4.332976 0.000000 12.359244 12.549413 9.090903 8.210970 6.131720 6.298640 11.796711 8.178256 5.438108 3.932766 7.537811 6.280324 8.192347 8.486420 3.441171 3.441274 10.328698 9.591494 9.844745 7.174719 5.907175 2.179294 2.180959 7.307844 7.641380 6.472716 1.095180 5.689233 7.733315 8.264237 4.342901 4.344926 10.222416 10.639854 7.715075 5.507621 2.511965 2.513004 8.474826 6.549002 0.000000 C19H14N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:27,22,23,15,16,13,14,20,21,18,19,25,26,10,11,12,17,24,9,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:41O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s9;s5;s6;s11;s11;s10;s10;s7;s13s17;s14s17;s12;s12;s15;s16;s8;s20s24;s21s24;s22s23;s5;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2590461 0.0849704 0.0666796 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= 18145 NPrTT= 95004 LenC2= 14238 LenP2D= 44240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.52D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 274 274 274 275 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1249.95938454672 -1250.17855997717 -0.219175430451 -1250.50800039047 -0.329440413298 -1249.78122760044 0.726772790031 -1250.51635628536 -0.735128684922 -1250.43258808607 0.083768199288 -1250.59550266143 -0.162914575362 -1250.59685228181 -0.001349620373 -1250.59696022908 -0.000107947279 -1250.59704364413 -0.000083415051 -1250.59706842092 -0.000024776780 -1250.59713389607 -0.000065475156 -1250.59714207687 -0.000008180800 -1250.59711188299 0.000030193883 -1250.59714351650 -0.000031633512 -1250.59714583316 -0.000002316655 -1250.59714585062 -0.000000017466 -1250.59714585119 -0.000000000573 -1250.59714585154 -0.000000000343 -1250.59714585170 -0.000000000163 -1250.59714585171 -0.000000000011 -1250.59714585 21 1.244792523569e+03 -7.246397514460e+03 2.585784071016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 402653184 MDV= 402469819 LenX= 402469819 LenY= 402380574 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652472 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= 660000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.93D+03 2.86D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 7.25D+02 4.98D+00. 123 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.82D+00 1.21D-01. 123 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 2.50D-03 4.45D-03. 110 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 5.63D-07 4.66D-05. 33 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 6.31D-11 9.21D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.12D-14 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 638 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 497.046 13.949 294.227 4.595 24.226 153.277 949.590 73.666 637.712 5.667 98.533 349.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6838.700S 2018-04-17T16:43:36.000+02:00 -18.79865 -18.79847 -18.79117 -18.79110 -14.21016 -14.20279 -14.08475 -14.02827 -10.03132 -9.99852 -9.97979 -9.97928 -9.97147 -9.96233 -9.95069 -9.94990 -9.94952 -9.94641 -9.94609 -9.94572 -9.94483 -9.94329 -9.93994 -9.93944 -9.93695 -9.93565 -9.93313 -1.10720 -1.09927 -0.95173 -0.94363 -0.94166 -0.87753 -0.82556 -0.81560 -0.81029 -0.75813 -0.73554 -0.72269 -0.71879 -0.71466 -0.70938 -0.67303 -0.64891 -0.60641 -0.60220 -0.58642 -0.58328 -0.57090 -0.55940 -0.53760 -0.53020 -0.51141 -0.50167 -0.48964 -0.48064 -0.46794 -0.46313 -0.46055 -0.45678 -0.45213 -0.44288 -0.43235 -0.42545 -0.42278 -0.42176 -0.42106 -0.41410 -0.41300 -0.40598 -0.40358 -0.39435 -0.38358 -0.36844 -0.36547 -0.35219 -0.34975 -0.34321 -0.33887 -0.33444 -0.30322 -0.28928 -0.27105 -0.26695 -0.26400 -0.26282 -0.25846 -0.25635 -0.25306 -0.24960 -0.23748 -0.23562 -0.22965 -0.21762 -0.14079 -0.13060 -0.10190 -0.07891 -0.07469 -0.06621 -0.06065 -0.04186 -0.01619 0.02312 0.05116 0.05785 0.05957 0.06351 0.07357 0.08007 0.08844 0.09690 0.09996 0.10310 0.10806 0.11309 0.12420 0.12828 0.12948 0.13221 0.13540 0.14298 0.14649 0.14870 0.15313 0.15998 0.16358 0.17536 0.17808 0.18047 0.18735 0.20267 0.20364 0.21332 0.22383 0.22568 0.23422 0.24047 0.24288 0.24780 0.25152 0.26148 0.26706 0.27220 0.27440 0.28068 0.29511 0.30049 0.30115 0.30534 0.30760 0.31133 0.31301 0.31675 0.32107 0.32574 0.32655 0.32934 0.33300 0.33630 0.33670 0.34267 0.34822 0.35454 0.35685 0.36174 0.36553 0.36916 0.37494 0.38163 0.38220 0.39013 0.39182 0.39673 0.40249 0.40624 0.41001 0.41417 0.41750 0.43158 0.43824 0.44245 0.44745 0.45297 0.45643 0.45978 0.47033 0.49231 0.50241 0.50947 0.51911 0.52791 0.53246 0.53415 0.54345 0.55165 0.56021 0.56752 0.57967 0.58503 0.58759 0.59161 0.59704 0.60090 0.61560 0.62590 0.62748 0.62829 0.63492 0.65816 0.66698 0.67299 0.67810 0.68197 0.68615 0.69052 0.69642 0.70754 0.70859 0.73393 0.74641 0.75712 0.78311 0.81750 0.82164 0.83123 0.84531 0.86387 0.87640 0.88212 0.88553 0.89032 0.89581 0.90414 0.91002 0.91793 0.93708 0.93844 0.95960 0.97016 0.98123 1.00154 1.00783 1.02513 1.03234 1.04520 1.04977 1.08309 1.09746 1.13386 1.15561 1.16359 1.19130 1.19508 1.20509 1.24732 1.27062 1.30453 1.32837 1.35699 1.36702 1.38572 1.43843 1.45130 1.46686 1.47942 1.53064 1.54352 1.56600 1.74758 1.74814 22.22866 22.27468 22.30689 22.47889 22.51570 22.51832 22.52364 22.53816 22.54796 22.56532 22.58773 22.59691 22.62568 22.64065 22.68030 22.68803 22.73764 22.74033 22.74517 31.34433 31.35333 31.47147 31.56715 41.44974 41.45731 41.55726 41.56203 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 O O 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 -0.216601 -0.211878 -0.221043 -0.221472 -0.458217 -0.115848 0.020378 0.020607 0.068638 0.238122 0.452259 0.289240 -0.430959 -0.283495 -0.407281 -0.331790 0.396073 -0.347535 -0.374112 -0.372051 -0.304833 -0.219300 -0.223816 0.372066 -0.345141 -0.350838 -0.223350 0.333316 0.233446 0.320264 0.258147 0.264762 0.289065 0.288288 0.263444 0.255720 0.238759 0.242165 0.287132 0.285568 0.242101 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 27 O O 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 -0.216601 -0.211878 -0.221043 -0.221472 -0.124902 -0.115848 0.020378 0.020607 0.068638 0.238122 0.452259 0.289240 -0.197513 0.036770 -0.149134 -0.067028 0.396073 -0.058470 -0.085823 -0.108607 -0.049112 0.019459 0.018349 0.372066 -0.058009 -0.065270 0.018751 0.00000 -4.18962260e-02 3.88342396e+00 -2.97416356e-01 4.97045578e+02 1.39489820e+01 2.94227061e+02 4.59481577e+00 2.42258783e+01 1.53276554e+02 -3.6083 -1.1648 -0.0010 -0.0005 0.0003 6.3395 23.2859 27.7531 30.0291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2282 27.7015 29.9483 40.7124 50.4939 55.4247 72.4090 78.9362 85.2203 98.8379 130.2687 155.2063 175.6137 210.8155 226.2818 232.0135 278.1427 286.6475 321.5916 371.7535 378.1209 403.0125 406.6122 415.2790 416.9004 454.5234 494.4827 505.7192 507.3385 514.9867 539.3288 582.3830 612.8387 621.9350 624.5785 639.6788 644.6970 666.3381 667.1147 675.7078 685.0113 705.7715 725.9353 737.2752 738.4502 763.6988 785.4312 793.4991 831.8976 834.8096 836.4571 857.4178 859.2466 875.1265 905.9535 937.4127 979.0427 983.1893 984.7433 988.6235 990.4814 996.1660 998.2617 1007.2752 1008.7177 1025.1578 1077.1522 1086.7590 1095.8455 1097.1149 1105.5958 1115.4343 1172.1817 1176.0660 1178.5447 1193.1039 1216.8150 1225.8287 1236.0735 1252.0288 1288.8771 1297.7911 1316.1528 1322.5812 1346.7359 1356.5750 1379.0937 1381.3480 1397.0277 1429.9523 1432.9182 1435.3055 1471.5201 1479.9294 1487.5746 1519.5418 1573.6580 1584.8797 1592.8876 1601.4061 1608.9974 1613.0893 1631.2741 3122.6683 3124.9835 3138.9716 3149.1723 3153.7685 3159.5493 3160.0730 3173.7980 3177.9090 3181.4689 3185.1875 3185.6202 3200.3750 3523.1615 9.4536 7.5741 5.7230 6.4378 4.6097 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