Gaussian 09 GINC-KIMIK2033 CBGUSER 000279069 EM64L-G09RevD.01 23-Mar-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 296.1928999999998 0 1 AuxInfo=1/0/N:22,23,20,21,17,11,12,16,10,18,13,8,7,19,14,9,15,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OO1OO1NN2CCC3CCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s7;s5;s5;s11;s6s12s13;s1s4s8;s3s8;s13;s17;s6s18;s18;s19;s20;s21s22;s7;s8;s10;s10;s11;s11;s12;s12;s16;s16;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7693.inp" -scrdir="/scratch/" chk=000279069.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 000279069 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 20 21 21 22 22 23 10 15 9 16 35 15 9 11 12 14 19 8 9 10 24 15 16 25 26 27 13 28 29 14 30 31 14 17 32 33 18 34 19 20 21 22 36 23 37 23 38 39 1.4593 1.3827 1.2245 1.429 0.9811 1.1995 1.3855 1.505 1.4949 1.3174 1.403 1.5427 1.529 1.5466 1.1152 1.5294 1.5342 1.1223 1.109 1.1001 1.4978 1.1138 1.1138 1.5091 1.1121 1.1234 1.4561 1.3616 1.1078 1.1084 1.4388 1.0889 1.4251 1.4255 1.4294 1.3754 1.0895 1.3741 1.0917 1.4236 1.0897 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 16 9 9 11 14 8 8 8 9 9 10 7 7 7 15 15 16 2 2 5 1 1 1 7 7 26 5 5 5 13 13 28 5 5 5 14 14 30 11 11 14 6 6 12 1 1 4 3 3 3 8 8 32 13 13 18 17 17 19 6 6 18 18 18 22 19 19 23 20 20 23 21 21 22 1 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 35 11 12 12 19 9 10 24 10 24 24 15 16 25 16 25 25 5 7 7 7 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 14 17 17 12 13 13 4 8 8 8 32 33 32 33 33 18 34 34 19 20 20 18 21 21 22 36 36 23 37 37 23 38 38 22 39 39 111.0648 111.0358 119.7235 126.8682 112.0888 116.7339 110.8764 104.6187 110.3998 109.9998 111.1933 109.5511 104.6586 114.4169 110.1625 110.3741 107.5878 109.3637 119.5206 122.0474 118.3644 107.1259 105.606 104.9669 113.1561 113.9982 111.1891 104.073 110.4971 109.223 113.2149 112.6697 107.1383 103.6763 110.59 111.488 111.4824 111.4382 108.1697 109.931 130.7489 119.3191 125.265 124.5158 110.2193 119.78 110.5137 129.7034 110.5645 103.0602 109.9468 112.6981 111.0113 109.275 118.2293 122.4336 119.337 118.999 122.192 118.8089 122.2023 117.8726 119.9251 120.3194 118.8365 120.8441 119.6526 118.3884 121.959 120.6341 120.6648 118.7011 120.6599 120.5821 118.7581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 15 10 10 35 35 35 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 19 19 14 14 9 9 9 10 10 10 24 24 24 8 8 10 10 24 24 8 8 8 9 9 9 24 24 24 7 7 16 16 25 25 7 7 7 15 15 15 25 25 25 5 5 28 28 29 29 5 5 30 30 31 31 11 11 17 17 11 11 14 14 13 13 34 34 17 17 20 20 17 17 19 19 6 6 18 18 18 18 36 36 19 19 37 37 20 20 38 38 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 15 15 16 16 16 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 26 27 4 8 8 32 33 2 7 2 7 13 28 29 13 28 29 14 30 31 14 30 31 12 13 18 21 15 16 25 15 16 25 15 16 25 2 5 2 5 2 5 1 26 27 1 26 27 1 26 27 1 4 1 4 1 4 3 32 33 3 32 33 3 32 33 14 17 14 17 14 17 6 13 6 13 6 13 6 12 6 12 18 34 18 34 19 20 19 20 6 21 6 21 22 36 22 36 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 10.2927 -110.5913 131.8194 178.6905 -1.8681 71.168 -168.1607 -51.7577 4.6115 -178.3163 170.4081 -12.5197 166.6646 44.8241 -72.7904 -1.1049 -122.9454 119.4401 -165.9214 74.4724 -45.9177 0.7839 -118.8222 120.7876 -179.781 0.2576 -0.0573 179.9061 131.2843 -107.788 15.8949 12.7443 133.6721 -102.6451 -105.0297 15.8981 139.5809 -77.5613 105.4445 37.6695 -139.3247 159.2087 -17.7855 -14.1895 101.784 -129.8472 -133.3228 -17.3492 111.0196 104.1631 -139.8634 -11.4946 -7.2623 172.1074 -130.8313 48.5385 109.9098 -70.7204 71.5045 -43.2379 -166.1911 -170.7813 74.4763 -48.4769 -52.6055 -167.3479 69.6989 0.9903 -179.3854 121.0114 -59.3643 -117.2102 62.4141 179.9015 -0.1324 -61.1039 118.8622 59.864 -120.17 179.4093 -0.5571 -0.2643 179.7693 -179.5425 0.3826 0.0524 179.9775 0.1283 -179.9447 -179.7992 0.1278 -0.1342 179.9032 179.9363 -0.0263 -179.9126 0.0865 0.0146 -179.9863 -179.9412 0.0189 0.023 179.9831 0.0007 -179.9983 -179.9984 0.0026 -0.0076 179.9835 -179.9662 0.0249 -0.0043 -179.9955 179.9947 0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12082 LenP2D= 38492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.37D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00326 0.00371 0.00495 0.00692 0.00952 0.01004 0.01036 0.01311 0.01483 0.01681 0.01732 0.01770 0.01947 0.01958 0.02085 0.02098 0.02124 0.02163 0.02219 0.02253 0.02282 0.02486 0.03413 0.03692 0.04102 0.04262 0.04593 0.04915 0.05235 0.05497 0.05570 0.05682 0.05777 0.06145 0.06749 0.07010 0.07173 0.08490 0.08545 0.09012 0.09798 0.10397 0.11187 0.11740 0.13113 0.13922 0.15231 0.15893 0.15997 0.16000 0.16000 0.16005 0.16193 0.18754 0.21997 0.22054 0.22521 0.23148 0.23269 0.23630 0.24188 0.24343 0.24531 0.24782 0.24921 0.25129 0.26046 0.26527 0.27457 0.28698 0.29388 0.29765 0.30159 0.30593 0.31198 0.31394 0.31935 0.32046 0.32167 0.32217 0.32368 0.32397 0.32728 0.32777 0.32895 0.33284 0.33677 0.34602 0.34655 0.34790 0.34854 0.34891 0.34968 0.36713 0.38053 0.38392 0.39271 0.40483 0.41312 0.42340 0.43560 0.44395 0.47349 0.48183 0.50058 0.51192 0.51622 0.59825 0.84465 1.02096 RFO step: Lambda=-2.15589518D-08. 1 2 0.00045405 0.00000020 0.00000034 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.82492 2.66406 2.41561 2.78053 1.87172 2.34499 2.59388 2.82449 2.81694 2.52674 2.63587 2.93531 2.89914 2.93566 2.08490 2.90981 2.91105 2.09858 2.08435 2.07868 2.85327 2.09277 2.09095 2.86692 2.09112 2.09179 2.71543 2.62607 2.08367 2.09217 2.71539 2.07194 2.74695 2.70590 2.70179 2.64021 2.07268 2.64122 2.06782 2.70501 2.06987 2.06994 1.90731 1.91050 2.07453 2.21894 1.97974 2.02948 1.96013 1.78230 1.90417 1.93212 1.95885 1.91830 1.82095 2.00659 1.89439 1.94389 1.87292 1.91848 2.11751 2.09213 2.07340 1.84339 1.88987 1.86093 1.93433 1.99085 1.93787 1.79700 1.92180 1.92203 1.98060 1.98390 1.85883 1.78979 1.95820 1.93111 1.93438 1.94918 1.90016 1.92499 2.28378 2.07442 2.16086 2.19115 1.93117 2.13867 1.90897 2.23543 1.94696 1.82563 1.94785 1.93063 1.91890 1.89137 2.06690 2.12780 2.08849 2.06715 2.13995 2.07609 2.13727 2.06438 2.08154 2.10439 2.07743 2.10136 2.10164 2.05298 2.12857 2.10038 2.09634 2.08647 2.10233 2.09498 2.08588 0.37905 -1.69376 2.50301 3.08998 -0.06616 1.22698 -2.96859 -0.92723 0.01075 3.13397 2.99047 -0.16950 3.06174 0.94449 -1.10020 0.06064 -2.05661 2.18188 -3.04719 1.15963 -0.96627 -0.06004 -2.13641 2.02088 -3.13929 0.00182 -0.00319 3.13895 2.54571 -1.60339 0.55289 0.47550 2.60959 -1.51732 -1.55420 0.57989 2.73616 -1.08405 2.07564 0.89567 -2.22782 3.04618 -0.07731 -0.52313 1.51986 -2.56090 -2.61310 -0.57011 1.63231 1.49631 -2.74389 -0.54146 -0.27087 2.85513 -2.44561 0.68039 1.73711 -1.42006 1.00007 -1.02429 -3.11255 3.06642 1.04206 -1.04620 -1.14335 3.11547 1.02722 -0.03572 3.10596 2.04104 -1.10046 -2.11443 1.02725 -3.10707 0.03494 -1.01407 2.12794 1.10788 -2.03328 -3.14063 0.00053 0.00088 -3.14114 3.13930 -0.00294 -0.00219 3.13876 0.00087 -3.14121 -3.14009 0.00101 0.00192 -3.14022 -3.13920 0.00185 3.14051 -0.00036 -0.00157 3.14074 3.14025 -0.00212 -0.00082 3.14000 0.00025 -3.14088 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0.00025 -0.00030 -0.00027 -0.00028 -0.00028 -0.00025 -0.00025 0.00021 0.00018 0.00031 0.00019 0.00016 0.00028 0.00025 -0.00009 0.00002 0.00000 0.00002 0.00007 0.00010 -0.00002 0.00004 0.00006 0.00007 0.00012 0.00015 -0.00007 -0.00009 -0.00001 -0.00002 -0.00011 -0.00012 0.00014 0.00014 0.00008 0.00004 0.00004 -0.00002 0.00009 0.00009 0.00003 -0.00010 -0.00011 -0.00015 -0.00015 -0.00020 -0.00020 0.00028 0.00029 0.00019 0.00032 0.00032 0.00023 0.00031 0.00032 0.00022 0.00025 0.00027 0.00025 0.00026 0.00022 0.00023 -0.00031 -0.00002 -0.00035 -0.00006 -0.00035 -0.00006 0.00014 -0.00015 0.00013 -0.00017 -0.00011 -0.00003 -0.00010 -0.00002 0.00003 0.00006 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00008 0.00001 -0.00003 0.00002 0.00002 0.00007 0.00001 -0.00002 0.00005 0.00006 0.00007 0.00000 -0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00013 -0.00011 0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00004 -0.00003 -0.00003 0.00003 -0.00008 0.00003 -0.00004 -0.00008 0.00013 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00005 0.00004 -0.00007 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00003 0.00005 0.00005 0.00000 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00001 -0.00002 -0.00004 0.00007 0.00000 -0.00006 -0.00011 0.00002 0.00009 0.00007 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00051 -0.00056 -0.00056 0.00024 0.00046 -0.00183 -0.00185 -0.00186 0.00005 0.00014 -0.00002 0.00007 -0.00043 -0.00043 -0.00043 -0.00037 -0.00036 -0.00037 0.00035 0.00033 0.00040 0.00028 0.00026 0.00033 0.00020 -0.00007 0.00001 -0.00001 -0.00005 0.00010 0.00000 -0.00007 0.00009 -0.00001 0.00001 0.00017 0.00007 0.00028 0.00019 0.00034 0.00026 0.00025 0.00016 0.00036 0.00037 0.00033 0.00028 0.00029 0.00025 0.00031 0.00033 0.00028 -0.00024 -0.00001 -0.00028 -0.00005 -0.00033 -0.00009 0.00013 0.00020 0.00005 0.00023 0.00030 0.00015 0.00027 0.00034 0.00019 0.00031 0.00027 0.00029 0.00025 0.00028 0.00024 -0.00031 -0.00007 -0.00036 -0.00012 -0.00030 -0.00006 0.00008 -0.00016 0.00012 -0.00012 -0.00005 0.00004 -0.00009 -0.00001 0.00003 0.00006 -0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 2.82487 2.66407 2.41559 2.78060 1.87174 2.34495 2.59389 2.82451 2.81701 2.52675 2.63585 2.93536 2.89920 2.93573 2.08490 2.90977 2.91104 2.09861 2.08433 2.07870 2.85326 2.09276 2.09096 2.86688 2.09110 2.09178 2.71543 2.62610 2.08367 2.09216 2.71539 2.07195 2.74697 2.70591 2.70180 2.64023 2.07269 2.64124 2.06782 2.70503 2.06987 2.06995 1.90745 1.91038 2.07454 2.21894 1.97973 2.02950 1.96019 1.78234 1.90414 1.93209 1.95888 1.91823 1.82098 2.00655 1.89432 1.94401 1.87289 1.91847 2.11753 2.09214 2.07337 1.84341 1.88986 1.86097 1.93437 1.99078 1.93785 1.79700 1.92177 1.92205 1.98060 1.98390 1.85884 1.78980 1.95814 1.93108 1.93443 1.94923 1.90016 1.92501 2.28373 2.07444 2.16089 2.19112 1.93118 2.13865 1.90893 2.23550 1.94696 1.82557 1.94774 1.93064 1.91898 1.89143 2.06689 2.12779 2.08851 2.06713 2.13997 2.07609 2.13729 2.06437 2.08153 2.10440 2.07741 2.10137 2.10165 2.05298 2.12855 2.10037 2.09634 2.08647 2.10233 2.09498 2.08588 0.37854 -1.69432 2.50245 3.09023 -0.06570 1.22516 -2.97044 -0.92909 0.01080 3.13411 2.99045 -0.16943 3.06130 0.94406 -1.10063 0.06027 -2.05698 2.18151 -3.04684 1.15996 -0.96587 -0.05976 -2.13615 2.02121 -3.13909 0.00174 -0.00318 3.13894 2.54566 -1.60329 0.55289 0.47544 2.60967 -1.51734 -1.55418 0.58005 2.73623 -1.08378 2.07583 0.89601 -2.22757 3.04643 -0.07715 -0.52277 1.52024 -2.56057 -2.61282 -0.56981 1.63256 1.49661 -2.74356 -0.54118 -0.27111 2.85513 -2.44589 0.68035 1.73679 -1.42016 1.00021 -1.02409 -3.11249 3.06666 1.04236 -1.04604 -1.14308 3.11581 1.02741 -0.03541 3.10623 2.04133 -1.10022 -2.11415 1.02750 -3.10738 0.03487 -1.01443 2.12782 1.10759 -2.03335 -3.14054 0.00037 0.00100 -3.14126 3.13925 -0.00290 -0.00228 3.13875 0.00091 -3.14115 -3.14014 0.00098 0.00193 -3.14019 -3.13921 0.00185 3.14051 -0.00039 -0.00156 3.14074 3.14025 -0.00211 -0.00083 3.13999 0.00023 -3.14089 3.14112 -0.00001 -0.00051 3.14094 -3.14130 0.00015 0.00083 -3.14062 -3.14123 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.003121 0.000454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.896748e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 20 21 21 22 22 23 10 15 9 16 35 15 9 11 12 14 19 8 9 10 24 15 16 25 26 27 13 28 29 14 30 31 14 17 32 33 18 34 19 20 21 22 36 23 37 23 38 39 1.4949 1.4098 1.2783 1.4714 0.9905 1.2409 1.3726 1.4947 1.4907 1.3371 1.3948 1.5533 1.5342 1.5535 1.1033 1.5398 1.5405 1.1105 1.103 1.1 1.5099 1.1074 1.1065 1.5171 1.1066 1.1069 1.4369 1.3897 1.1026 1.1071 1.4369 1.0964 1.4536 1.4319 1.4297 1.3971 1.0968 1.3977 1.0942 1.4314 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 16 9 9 11 14 8 8 8 9 9 10 7 7 7 15 15 16 2 2 5 1 1 1 7 7 26 5 5 5 13 13 28 5 5 5 14 14 30 11 11 14 6 6 12 1 1 4 3 3 3 8 8 32 13 13 18 17 17 19 6 6 18 18 18 22 19 19 23 20 20 23 21 21 22 1 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 35 11 12 12 19 9 10 24 10 24 24 15 16 25 16 25 25 5 7 7 7 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 14 17 17 12 13 13 4 8 8 8 32 33 32 33 33 18 34 34 19 20 20 18 21 21 22 36 36 23 37 37 23 38 38 22 39 39 109.2809 109.4635 118.8619 127.136 113.4309 116.2805 112.3071 102.1183 109.1008 110.7023 112.2337 109.9106 104.3328 114.9693 108.5407 111.3764 107.3105 109.9208 121.3241 119.8702 118.7973 105.6186 108.2815 106.6232 110.829 114.0673 111.0317 102.9607 110.1108 110.1241 113.4801 113.6694 106.5032 102.5475 112.1968 110.6446 110.832 111.6799 108.8713 110.2937 130.8509 118.8554 123.8081 125.5439 110.648 122.5369 109.3761 128.0808 111.5528 104.6012 111.6038 110.6167 109.9447 108.3675 118.4244 121.9138 119.6618 118.4387 122.6101 118.9512 122.4567 118.28 119.2633 120.5728 119.028 120.3992 120.4151 117.6268 121.958 120.343 120.1112 119.5458 120.4546 120.0335 119.5119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 15 10 10 35 35 35 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 19 19 14 14 9 9 9 10 10 10 24 24 24 8 8 10 10 24 24 8 8 8 9 9 9 24 24 24 7 7 16 16 25 25 7 7 7 15 15 15 25 25 25 5 5 28 28 29 29 5 5 30 30 31 31 11 11 17 17 11 11 14 14 13 13 34 34 17 17 20 20 17 17 19 19 6 6 18 18 18 18 36 36 19 19 37 37 20 20 38 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 15 15 16 16 16 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 26 27 4 8 8 32 33 2 7 2 7 13 28 29 13 28 29 14 30 31 14 30 31 12 13 18 21 15 16 25 15 16 25 15 16 25 2 5 2 5 2 5 1 26 27 1 26 27 1 26 27 1 4 1 4 1 4 3 32 33 3 32 33 3 32 33 14 17 14 17 14 17 6 13 6 13 6 13 6 12 6 12 18 34 18 34 19 20 19 20 6 21 6 21 22 36 22 36 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 21.7181 -97.0452 143.4117 177.0431 -3.7907 70.301 -170.0877 -53.1264 0.6159 179.5631 171.3411 -9.7117 175.4246 54.115 -63.037 3.4743 -117.8353 125.0127 -174.591 66.4421 -55.3631 -3.4403 -122.4072 115.7876 -179.8678 0.1042 -0.1826 179.8485 145.8586 -91.8674 31.678 27.2444 149.5184 -86.9362 -89.0488 33.2252 156.7706 -62.1117 118.9254 51.3181 -127.6448 174.5334 -4.4295 -29.9731 87.0818 -146.7287 -149.7196 -32.6648 93.5248 85.732 -157.2132 -31.0236 -15.5199 163.5871 -140.1232 38.9837 99.5293 -81.3637 57.3001 -58.6877 -178.3358 175.6932 59.7054 -59.9426 -65.509 178.5032 58.8552 -2.0467 177.9586 116.9429 -63.0518 -121.148 58.8572 -178.0222 2.0022 -58.1022 121.9222 63.4771 -116.4986 -179.9448 0.0304 0.0507 -179.9742 179.8687 -0.1682 -0.1256 179.8374 0.0501 -179.978 -179.9139 0.058 0.11 -179.9213 -179.8629 0.1058 179.9382 -0.0207 -0.09 179.951 179.9233 -0.1214 -0.0467 179.9086 0.0143 -179.9591 179.9727 -0.0006 -0.0299 179.9627 -179.9832 0.0094 0.0472 -179.9455 -179.9793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1928999999998 AuxInfo=1/0/N:22,23,20,21,17,11,12,16,10,18,13,8,7,19,14,9,15,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OO1OO1NN2CCC3CCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s7;s5;s5;s11;s6s12s13;s1s4s8;s3s8;s13;s17;s6s18;s18;s19;s20;s21s22;s7;s8;s10;s10;s11;s11;s12;s12;s16;s16;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.838906 0.000000 4.731230 4.475088 0.000000 2.235657 5.035414 4.350683 0.000000 4.842789 2.256304 3.549145 5.878105 0.000000 7.912643 5.860470 4.607699 8.517970 3.643203 0.000000 2.418803 2.413301 3.117722 3.608572 2.504080 5.525196 0.000000 2.394374 3.155126 2.436363 2.474117 3.462800 6.120737 1.542664 0.000000 3.606235 1.224467 3.543260 4.760270 1.385531 4.949982 1.528999 2.529572 0.000000 1.459254 2.851852 4.540186 3.469510 3.696488 6.905892 1.546609 2.444614 2.519408 0.000000 6.105029 2.747354 4.657793 7.118005 1.505001 3.685015 3.899063 4.743190 2.500499 4.933513 0.000000 5.427164 3.661460 3.065960 6.238031 1.494908 2.511742 3.025218 3.810878 2.576788 4.400363 2.488342 0.000000 7.201174 4.166969 4.850608 8.054117 2.367415 2.455585 4.840400 5.592363 3.673479 6.055154 1.497793 2.432446 0.000000 6.879395 4.561619 4.045973 7.620360 2.362001 1.317418 4.461671 5.162564 3.705464 5.811430 2.418812 1.509136 1.456133 0.000000 1.382746 3.975363 3.772232 1.199450 4.768586 7.573834 2.431626 1.529353 3.625294 2.343476 6.041858 5.200524 7.014845 6.612968 0.000000 3.560031 4.414411 1.428964 3.028162 4.024184 5.742176 2.586559 1.534200 3.552422 3.697164 5.332605 3.799986 5.812768 5.063919 2.515240 0.000000 8.539302 5.328522 5.987175 9.345921 3.712579 2.871185 6.194234 6.893869 4.976938 7.387500 2.599978 3.710876 1.361629 2.432307 8.331495 7.057828 0.000000 9.478819 6.559257 6.419673 10.171603 4.693851 2.475935 7.073899 7.710000 6.037211 8.361434 3.858893 4.251962 2.403672 2.755228 9.193696 7.614741 1.438832 0.000000 9.170857 6.747756 5.799704 9.771974 4.633370 1.402987 6.759360 7.346549 5.992411 8.120206 4.245023 3.758706 2.774158 2.316655 8.829465 7.014837 2.467640 1.425094 0.000000 10.874918 7.821260 7.741515 11.542610 6.067839 3.756771 8.478792 9.090048 7.390152 9.748733 5.097630 5.677395 3.723986 4.178468 10.579882 8.980489 2.507561 1.425533 2.453767 0.000000 10.331518 8.127638 6.698117 10.830247 5.971068 2.426211 7.948256 8.466772 7.312429 9.329381 5.670813 4.936771 4.203518 3.612534 9.939584 7.948244 3.778539 2.471098 1.429361 2.825124 0.000000 11.818576 8.984919 8.392887 12.402060 7.090598 4.209597 9.403351 9.967878 8.443387 10.724825 6.282221 6.470871 4.833001 4.968989 11.472490 9.682267 3.756972 2.429682 2.807263 1.375378 2.431005 0.000000 11.569683 9.120315 7.927194 12.073347 7.048501 3.684009 9.166261 9.686750 8.408621 10.534577 6.524527 6.156630 5.026774 4.739637 11.179622 9.215783 4.258797 2.820414 2.423769 2.431796 1.374103 1.423583 0.000000 3.047411 3.292776 3.027099 4.174543 2.619840 5.006564 1.115230 2.196115 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2.885097 4.470145 3.211962 1.106927 3.165209 2.183496 4.942533 3.300109 4.399818 4.830328 4.181751 6.235460 5.233782 6.950603 6.520929 2.477486 4.225879 5.088305 4.723552 3.654107 4.122433 1.800598 0.000000 3.740824 4.840929 2.049088 3.184112 4.355625 6.023066 2.866455 2.187461 3.930067 3.958313 5.706229 4.037329 6.195658 5.386743 2.797859 1.102630 7.496697 8.028111 7.339188 9.418917 8.240794 10.101203 9.568488 2.517991 3.103558 4.778847 4.520212 5.834951 6.450127 4.160699 3.217331 0.000000 4.121781 4.868373 2.142494 2.812052 5.048268 7.171890 3.552478 2.182263 4.362350 4.532735 6.189026 5.134956 6.904918 6.387608 2.791324 1.107126 8.160738 8.856737 8.376360 10.202663 9.369688 10.996547 10.616410 3.731353 2.514577 5.046657 5.387493 6.001509 6.926476 5.513183 4.322112 1.791889 0.000000 9.112133 5.599925 6.768206 10.221693 4.305162 3.984165 6.795780 7.726768 5.432095 7.771895 2.964430 4.607910 2.178127 3.447161 9.110981 7.899182 1.096424 2.196868 3.480734 2.762846 4.678720 4.152456 4.940493 6.850065 7.607798 7.696333 7.916975 3.152032 3.109379 5.315985 5.286059 8.260914 8.766768 0.000000 5.163534 3.815212 0.990474 4.740018 3.624375 5.626146 3.449994 2.761718 3.362812 4.853624 4.373752 3.861407 4.999625 4.749315 4.177645 2.029098 6.118969 6.878181 6.625598 8.149152 7.723552 9.030161 8.839243 3.708360 2.661602 5.152950 5.684775 3.983663 5.267179 4.654604 3.115228 2.880564 2.378644 6.641456 0.000000 11.324925 8.063677 8.598058 12.375889 6.472736 4.674266 8.961316 9.898016 7.735175 10.008664 5.333468 6.325254 4.127178 4.863560 11.296818 9.841334 2.750014 2.185749 3.477692 1.096813 3.942461 2.169298 3.451878 8.808793 9.894394 10.058419 10.041655 5.575414 5.545912 6.906207 6.901134 10.052256 10.709311 2.541377 8.563063 0.000000 10.130750 8.542147 7.303114 10.911081 6.249620 2.610856 7.985687 8.859378 7.540871 9.162505 6.230865 5.033033 4.829888 3.939985 10.019474 8.329017 4.647334 3.466584 2.166197 3.939612 1.094242 3.461003 2.184003 7.252248 9.387959 9.752532 8.991523 6.863242 6.887643 5.134250 5.194980 7.985856 9.237181 5.615438 7.807418 5.036397 0.000000 12.870832 10.053512 9.900267 13.833254 8.150662 5.336199 10.514126 11.445368 9.501220 11.632364 7.291956 7.591947 5.868922 6.080269 12.809693 11.162390 4.677543 3.450995 3.942243 2.164997 3.440651 1.095329 2.189758 10.136599 11.613743 11.863049 11.560513 7.649214 7.635611 8.012675 8.032192 11.176261 12.034831 4.863659 10.021613 2.501655 4.361468 0.000000 12.375875 10.259170 9.377017 13.215303 8.073329 4.587672 10.125275 11.023627 9.433513 11.290465 7.647738 7.103178 6.138707 5.745761 12.279452 10.540989 5.380221 3.943845 3.447513 3.438981 2.164677 2.189419 1.095364 9.512394 11.412997 11.746210 11.132117 8.163614 8.171354 7.328449 7.373230 10.321360 11.420479 6.018934 9.718529 4.348120 2.525169 2.511137 0.000000 0.7839193 0.1034721 0.0985224 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11998 LenP2D= 38170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.50D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1066.08954577569 -1065.94787077102 0.141675004670 -1066.34541610756 -0.397545336546 -1066.33716457817 0.008251529396 -1066.42196853627 -0.084803958104 -1066.45947873661 -0.037510200342 -1066.46038185281 -0.000903116195 -1066.46053099176 -0.000149138952 -1066.46056165859 -0.000030666830 -1066.46059582568 -0.000034167092 -1066.46059147358 0.000004352101 -1066.46059702745 -0.000005553866 -1066.46059697133 0.000000056119 -1066.46059710028 -0.000000128951 -1066.46059710669 -0.000000006413 -1066.46059710689 -0.000000000201 -1066.46059710699 -0.000000000101 -1066.46059710695 0.000000000047 -1066.46059711 18 1.062366466860e+03 -6.163289862162e+03 2.197365604983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40472345e+00 1.27826559e-01 -1.79075334e-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 8 8 8 8 7 7 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 0.007783961 0.003776761 0.007564795 0.027684527 0.053924238 -0.038496933 -0.025348282 -0.006301266 -0.004997831 0.047322197 -0.043850451 -0.031636824 -0.007969689 -0.010258864 -0.003549880 -0.011517270 -0.011946355 0.004258887 -0.010463066 -0.001696058 0.008852194 0.003288372 0.000819274 -0.004487018 -0.035833584 -0.038432319 0.035359252 0.002174764 0.014126949 0.005122757 0.010883477 0.007570128 -0.000261425 0.007918310 -0.007296464 0.004392174 0.021238053 -0.012560392 0.012333081 0.005065426 0.019581930 -0.008162834 -0.031444797 0.026894342 0.016889023 0.011362477 -0.005930613 0.003205203 -0.018194448 0.000232727 -0.004383616 -0.001603131 0.010934960 -0.006825684 0.009907733 -0.013618790 0.010098874 0.009092335 0.009784619 -0.003565287 0.016676281 -0.002029342 0.005125350 -0.013943927 -0.007271106 0.000954767 -0.017095668 -0.001139621 -0.003301554 0.002809463 0.002668749 -0.006768170 0.002702496 -0.004075855 0.007100798 -0.006428320 -0.003108360 0.002506571 -0.004897419 0.002681893 0.000810750 0.000455533 0.000044329 0.004620942 0.000421851 -0.002263185 -0.003471949 -0.002358081 -0.001164793 -0.001821277 -0.003754248 0.008469790 0.003630028 0.006830989 0.003186681 -0.001622022 0.004000093 0.001957463 0.002511326 -0.001026936 0.004267997 -0.002574551 -0.000525064 0.000139164 -0.007118644 -0.001324936 0.003957123 -0.002581884 0.001779048 -0.000682839 0.000804528 -0.003493616 0.001351961 -0.001595032 -0.002174907 -0.002744405 0.001081114 0.053924238 0.013826642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.47826071939 -1066.47827085560 -0.000010136210 -1066.47827068249 0.000000173112 -1066.47827093569 -0.000000253208 -1066.47827094553 -0.000000009836 -1066.47827095466 -0.000000009128 -1066.47827095502 -0.000000000362 -1066.47827095503 -0.000000000004 -1066.47827095500 0.000000000029 -1066.47827095 9 1.061506718260e+03 -6.126091332406e+03 2.179248249255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812024 -18.784048 -18.768667 -18.743497 -14.052160 -14.014196 -10.035772 -10.011862 -9.969292 -9.967692 -9.963882 -9.958550 -9.956737 -9.955348 -9.943766 -9.943116 -9.941632 -9.940122 -9.939818 -9.925708 -9.925079 -9.924355 -9.918689 -1.013270 -0.960009 -0.949331 -0.947993 -0.895626 -0.870290 -0.788479 -0.769798 -0.758659 -0.718737 -0.703366 -0.692379 -0.674376 -0.650957 -0.625695 -0.588422 -0.574354 -0.569431 -0.558201 -0.524237 -0.513787 -0.496900 -0.484142 -0.473908 -0.471202 -0.457455 -0.454359 -0.445425 -0.430013 -0.420949 -0.413371 -0.411472 -0.402404 -0.396948 -0.396081 -0.390572 -0.382929 -0.379831 -0.377439 -0.368729 -0.363270 -0.356424 -0.355282 -0.335684 -0.330206 -0.324453 -0.323140 -0.313655 -0.305424 -0.297437 -0.287723 -0.259980 -0.248668 -0.241989 -0.231097 -0.222853 -0.221877 -0.219385 -0.216407 -0.099515 -0.061634 -0.056775 -0.043417 -0.034461 0.013053 0.024440 0.036530 0.055054 0.063494 0.080260 0.086091 0.088807 0.092944 0.097870 0.105183 0.107183 0.109131 0.119791 0.122662 0.126951 0.127510 0.133632 0.143498 0.147096 0.159212 0.165390 0.168598 0.179011 0.186223 0.190836 0.193382 0.195698 0.197127 0.200578 0.209869 0.211549 0.221269 0.224021 0.228403 0.240304 0.240997 0.245754 0.254076 0.257951 0.266554 0.272370 0.279545 0.291617 0.299146 0.300091 0.303823 0.310497 0.317757 0.325188 0.332296 0.339553 0.343792 0.347607 0.348570 0.351493 0.357675 0.362963 0.367594 0.371193 0.374927 0.380745 0.387969 0.394382 0.397408 0.402530 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13247 0.85920 0.96153 0.88228 1.12153 1.10425 1.16965 0.32251 0.28929 0.35501 1.13251 0.85919 0.96967 0.86728 1.27028 1.04826 1.05904 0.43800 0.30371 0.34171 1.13235 0.85951 0.94517 0.90997 1.07836 1.30630 1.05208 0.37584 0.51057 0.27002 1.13255 0.85912 0.98077 0.84754 1.10764 1.07920 1.18601 0.26653 0.33231 0.41203 1.15922 0.83101 0.82426 0.68703 0.96652 1.01398 1.08954 0.07679 0.19294 0.30742 1.15975 0.83027 0.88535 0.77414 0.92868 1.04389 0.95154 -0.13345 0.25317 0.27387 1.17427 0.81398 0.72459 0.63400 0.89024 0.88543 0.87362 0.04942 0.08121 0.09931 1.17429 0.81403 0.72818 0.58711 0.84189 0.89390 0.90725 0.07223 0.09372 0.18344 1.17450 0.81408 0.78633 0.26246 0.86564 0.82559 0.80399 0.06142 0.09049 0.11940 1.17443 0.81411 0.74630 0.65647 0.71735 0.89298 0.97048 0.06659 0.11136 0.20217 1.17427 0.81418 0.73127 0.67207 0.82024 0.91428 0.91984 0.08413 0.15754 0.18341 1.17426 0.81411 0.73043 0.68563 0.86968 0.85920 0.92899 0.10591 0.11806 0.16830 1.17434 0.81388 0.75353 0.41187 0.92329 0.85986 0.82435 -0.14226 -0.00784 0.09853 1.17439 0.81381 0.76412 0.44443 0.89748 0.85556 0.81550 -0.01783 0.21906 0.22839 1.17466 0.81392 0.80337 0.26156 0.88505 0.77038 0.77515 0.10140 0.08902 0.13342 1.17442 0.81421 0.74343 0.62510 0.77359 0.89868 0.90894 0.09581 0.10696 0.22803 1.17436 0.81394 0.74993 0.58035 0.92268 0.87821 0.81753 0.06167 0.21658 0.22810 1.17434 0.81390 0.75792 0.39449 0.92466 0.86470 0.82128 -0.13746 -0.09897 0.04638 1.17438 0.81384 0.76456 0.40197 0.87694 0.87658 0.82495 0.03479 0.11108 0.17782 1.17438 0.81404 0.75226 0.55746 0.90917 0.88288 0.82342 0.06309 0.20159 0.22706 1.17440 0.81401 0.75601 0.54710 0.91556 0.87767 0.81722 0.00930 0.20198 0.21191 1.17442 0.81412 0.75517 0.54122 0.94067 0.85688 0.80573 0.14407 0.05804 0.15640 1.17442 0.81413 0.75646 0.54380 0.93309 0.86401 0.80454 0.06945 0.10680 0.15738 0.51845 0.20674 0.50491 0.19806 0.50920 0.22461 0.51469 0.25089 0.50755 0.23141 0.50861 0.23069 0.51061 0.24320 0.50260 0.19160 0.51504 0.25469 0.51178 0.25110 0.51407 0.22737 0.48684 0.16202 0.51519 0.24753 0.51207 0.22114 0.51533 0.25174 0.51501 0.24968 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 O O O O N N 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 -0.197729 -0.289639 -0.440153 -0.203692 -0.148719 0.032772 -0.226084 -0.296050 0.196093 -0.352219 -0.471235 -0.454573 0.290458 -0.194898 0.192067 -0.369181 -0.443348 0.438757 -0.056920 -0.405334 -0.325149 -0.246723 -0.224086 0.274814 0.297029 0.266188 0.234425 0.261044 0.260694 0.246190 0.305794 0.230267 0.237122 0.258561 0.351149 0.237281 0.266790 0.232925 0.235312 0.00000 -2.63290169e+00 4.92882027e-01 -5.77104626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6922 1.2528 -1.4669 6.9646 -157.0695 -137.0838 -128.4808 -1.1830 -3.6647 0.9311 -16.1915 3.7943 12.3972 -1.1830 -3.6647 0.9311 -491.7108 48.8367 -75.9055 -35.2690 44.5082 -104.5823 5.1597 13.7056 -12.3512 42.0532 -13216.0102 -1277.7655 -686.8377 508.9801 -734.8341 -10.8403 54.8606 -362.7055 92.6507 -2216.4295 -2205.3852 -310.5672 -13.0284 -89.3196 -30.9622 0 -1066.478271 5.149E-9 1.265E-5 -12.0379723,2.8209419,9.2170303,-0.879543,-2.7246473,0.6922407 C01 [X(C17H16N2O4)] -2.6329017 0.492882 -0.5771046 @ -0.000007481 0.000001306 -0.000028659 -0.000004618 -0.000011347 0.000000637 -0.000019116 -0.000036715 -0.000024327 -0.000009884 0.000012148 -0.000003627 0.000010338 -0.000007501 -0.000015855 -0.000013936 0.000004854 -0.000007306 -0.000024329 -0.000005000 -0.000019161 0.000016740 -0.000039559 -0.000016266 -0.000005096 0.000044873 -0.000003897 0.000019454 0.000009404 0.000004804 -0.000002564 0.000005608 0.000001260 -0.000040922 -0.000007609 0.000000811 0.000012050 -0.000008309 0.000001619 0.000028367 -0.000005906 0.000027225 0.000024428 -0.000011775 0.000021325 0.000030953 0.000018197 0.000010953 -0.000009785 0.000004586 -0.000005517 0.000001798 -0.000000826 0.000002300 0.000011898 0.000002725 0.000002708 -0.000003674 -0.000002815 0.000002214 0.000010277 -0.000001803 0.000007549 -0.000010990 0.000008363 -0.000003107 -0.000002641 -0.000009372 0.000014273 0.000011266 -0.000002461 0.000003291 -0.000006509 0.000010096 -0.000003766 -0.000004964 -0.000003021 0.000001374 -0.000001143 0.000007054 -0.000001886 -0.000004837 -0.000001206 -0.000001274 0.000000310 -0.000001379 -0.000004593 0.000010522 0.000004341 -0.000003710 0.000004189 0.000004686 0.000009340 -0.000008301 0.000007835 0.000003538 -0.000008470 -0.000010186 -0.000000799 -0.000000960 0.000001332 -0.000003167 0.000000933 0.000016893 0.000011233 0.000001566 0.000003697 -0.000000808 0.000000620 0.000000949 0.000007395 -0.000002783 -0.000001601 0.000006423 -0.000002705 -0.000000557 0.000007449 296.1928999999998 AuxInfo=1/0/N:22,23,20,21,17,11,12,16,10,18,13,8,7,19,14,9,15,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OO1OO1NN2CCC3CCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s7;s5;s5;s11;s6s12s13;s1s4s8;s3s8;s13;s17;s6s18;s18;s19;s20;s21s22;s7;s8;s10;s10;s11;s11;s12;s12;s16;s16;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000279069 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:22,23,20,21,17,11,12,16,10,18,13,8,7,19,14,9,15,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OO1OO1NN2CCC3CCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s7;s5;s5;s11;s6s12s13;s1s4s8;s3s8;s13;s17;s6s18;s18;s19;s20;s21s22;s7;s8;s10;s10;s11;s11;s12;s12;s16;s16;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8502.inp" -scrdir="/scratch/" chk=000279069-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 000279069 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 (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| 0.000335 0.000060 0.067005 0.027780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.394621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.8581070209 262 616 262 82 82 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 39 39 39 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 0 296.1928999999998 AuxInfo=1/0/N:22,23,20,21,17,11,12,16,10,18,13,8,7,19,14,9,15,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OO1OO1NN2CCC3CCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s7;s5;s5;s11;s6s12s13;s1s4s8;s3s8;s13;s17;s6s18;s18;s19;s20;s21s22;s7;s8;s10;s10;s11;s11;s12;s12;s16;s16;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.087575 0.000000 4.786928 4.004492 0.000000 2.325744 5.247630 4.445873 0.000000 4.871631 2.311377 3.427506 6.024866 0.000000 7.806659 5.932032 5.175519 8.711563 3.642056 0.000000 2.428675 2.437428 3.043511 3.643295 2.503304 5.538546 0.000000 2.408067 3.069746 2.490650 2.503572 3.597238 6.488810 1.553299 0.000000 3.733916 1.278286 3.256406 4.929526 1.372621 4.951827 1.534159 2.564258 0.000000 1.494884 2.953840 4.511700 3.555668 3.636803 6.741239 1.553485 2.416442 2.540080 0.000000 6.169968 2.767200 4.428992 7.320082 1.494658 3.710357 3.881639 4.850836 2.469555 4.862983 0.000000 5.340681 3.714412 3.352516 6.335666 1.490661 2.519288 3.023193 4.060845 2.564501 4.279139 2.495595 0.000000 7.208330 4.213114 4.915419 8.291919 2.350758 2.467076 4.834328 5.828227 3.655938 5.933299 1.509886 2.429787 0.000000 6.816832 4.613041 4.396260 7.811674 2.346549 1.337093 4.466958 5.469256 3.692373 5.668512 2.418586 1.517106 1.436944 0.000000 1.409760 4.128676 3.850155 1.240915 4.875897 7.722110 2.442932 1.539802 3.752285 2.369355 6.180965 5.275652 7.184608 6.756509 0.000000 3.654352 4.147273 1.471391 3.008523 4.042638 6.186513 2.608813 1.540460 3.443124 3.783165 5.274237 4.066229 5.950632 5.376582 2.544243 0.000000 8.583855 5.401161 6.110534 9.660650 3.724479 2.887772 6.218779 7.183488 4.990364 7.282335 2.637381 3.733058 1.389659 2.433790 8.561718 7.246187 0.000000 9.472230 6.635929 6.747748 10.485023 4.702756 2.496970 7.100421 8.063070 6.050352 8.224140 3.893459 4.274427 2.428348 2.767109 9.424365 7.932304 1.436922 0.000000 9.085528 6.819072 6.304145 10.016470 4.628385 1.394841 6.768748 7.719045 5.992160 7.946590 4.273619 3.760280 2.791206 2.320549 9.009978 7.427647 2.483379 1.453626 0.000000 10.885425 7.908282 8.075620 11.898003 6.085861 3.779864 8.514286 9.461938 7.413839 9.614787 5.143504 5.706088 3.759521 4.196620 10.840002 9.309015 2.516500 1.431901 2.485654 0.000000 10.215077 8.203099 7.335382 11.074482 5.969018 2.424742 7.963280 8.877507 7.316226 9.142002 5.700141 4.942931 4.220917 3.624881 10.121772 8.449704 3.788339 2.487766 1.429728 2.845647 0.000000 11.805688 9.092474 8.869288 12.762630 7.123205 4.241220 9.453976 10.390699 8.483106 10.585968 6.345584 6.511739 4.884618 5.004802 11.741615 10.106807 3.785828 2.457121 2.847018 1.397140 2.455724 0.000000 11.499855 9.222322 8.538919 12.383586 7.072653 3.708442 9.208666 10.127292 8.439749 10.372604 6.579832 6.189218 5.069966 4.774050 11.413962 9.718940 4.284862 2.848574 2.453759 2.453892 1.397674 1.431428 0.000000 2.891922 3.350300 3.038587 4.004406 2.620538 4.952617 1.103281 2.179802 2.202678 2.190414 4.112259 2.553806 4.746428 4.066995 2.920671 2.679268 6.126025 6.810984 6.271392 8.241937 7.351526 9.053901 8.659018 0.000000 2.970794 2.638492 2.797634 2.951870 3.762878 6.932959 2.177844 1.110523 2.602581 2.868595 4.762508 4.537512 5.910925 5.808025 2.149852 2.184497 7.205197 8.217689 8.056948 9.569624 9.293080 10.593657 10.468417 3.058457 0.000000 2.117949 2.518197 5.010836 4.043976 3.841288 7.240958 2.201922 2.893216 2.611826 1.102991 4.812952 4.798074 6.067216 6.060660 2.920422 4.392305 7.355460 8.436768 8.344654 9.780673 9.620248 10.851297 10.778390 3.082148 2.927955 0.000000 2.094153 3.667679 5.229585 4.318386 3.931268 6.681638 2.239875 3.359471 3.117618 1.099990 5.148150 4.377717 6.067356 5.708594 3.210914 4.560720 7.380346 8.231102 7.884561 9.606289 9.015231 10.516606 10.249526 2.439892 3.930794 1.815882 0.000000 6.438443 2.691630 4.282237 7.332845 2.144460 4.412057 4.202210 4.860048 2.739061 5.244646 1.107446 3.220620 2.199690 3.176290 6.269786 5.224220 3.057624 4.366929 4.879758 5.507080 6.289779 6.756209 7.090931 4.604799 4.551456 5.077615 5.723341 0.000000 6.307990 2.800203 5.337759 7.716365 2.143902 4.439004 4.236983 5.343063 2.798735 4.896453 1.106485 3.266837 2.201243 3.204836 6.527834 6.011403 3.037630 4.359615 4.892316 5.490312 6.304792 6.747533 7.096041 4.573118 5.197369 4.672247 5.077591 1.773958 0.000000 5.092990 4.186644 4.008380 6.316807 2.166312 2.852474 3.055036 4.285830 2.973914 4.045576 3.271366 1.106570 3.192475 2.172592 5.245988 4.409860 4.418406 4.824400 4.150017 6.228787 5.187736 6.929189 6.482869 2.331531 4.938902 4.706995 3.882818 4.136168 3.792247 0.000000 5.275582 4.048728 2.467848 5.867761 2.147294 2.898390 3.026767 3.675846 2.885097 4.470145 3.211961 1.106927 3.165209 2.183496 4.942532 3.300109 4.399818 4.830328 4.181751 6.235460 5.233783 6.950603 6.520929 2.477486 4.225878 5.088304 4.723551 3.654107 4.122432 1.800598 0.000000 3.740825 4.840929 2.049088 3.184112 4.355625 6.023066 2.866455 2.187461 3.930067 3.958314 5.706229 4.037329 6.195658 5.386743 2.797859 1.102630 7.496697 8.028111 7.339188 9.418916 8.240794 10.101202 9.568487 2.517992 3.103558 4.778847 4.520212 5.834951 6.450127 4.160698 3.217331 0.000000 4.121781 4.868373 2.142494 2.812051 5.048269 7.171889 3.552478 2.182263 4.362349 4.532735 6.189026 5.134956 6.904919 6.387608 2.791324 1.107126 8.160738 8.856738 8.376360 10.202662 9.369689 10.996547 10.616410 3.731353 2.514577 5.046656 5.387492 6.001509 6.926476 5.513183 4.322112 1.791888 0.000000 9.112134 5.599925 6.768206 10.221693 4.305162 3.984165 6.795781 7.726769 5.432096 7.771896 2.964431 4.607911 2.178127 3.447162 9.110981 7.899183 1.096424 2.196868 3.480734 2.762845 4.678720 4.152456 4.940492 6.850065 7.607798 7.696333 7.916975 3.152033 3.109380 5.315985 5.286059 8.260914 8.766769 0.000000 5.163534 3.815211 0.990473 4.740018 3.624375 5.626144 3.449993 2.761718 3.362811 4.853624 4.373751 3.861406 4.999625 4.749314 4.177644 2.029098 6.118968 6.878180 6.625598 8.149151 7.723551 9.030160 8.839242 3.708359 2.661602 5.152950 5.684774 3.983662 5.267178 4.654603 3.115227 2.880564 2.378645 6.641455 0.000000 11.324925 8.063676 8.598057 12.375888 6.472735 4.674266 8.961315 9.898016 7.735174 10.008663 5.333468 6.325253 4.127178 4.863560 11.296818 9.841333 2.750014 2.185749 3.477692 1.096814 3.942461 2.169298 3.451878 8.808792 9.894393 10.058418 10.041655 5.575414 5.545911 6.906207 6.901134 10.052256 10.709311 2.541376 8.563062 0.000000 10.130750 8.542148 7.303114 10.911081 6.249621 2.610856 7.985687 8.859379 7.540871 9.162506 6.230866 5.033033 4.829889 3.939985 10.019474 8.329017 4.647334 3.466585 2.166198 3.939611 1.094243 3.461003 2.184003 7.252248 9.387959 9.752532 8.991523 6.863243 6.887643 5.134251 5.194981 7.985856 9.237182 5.615438 7.807418 5.036397 0.000000 12.870833 10.053512 9.900267 13.833253 8.150661 5.336199 10.514125 11.445368 9.501219 11.632364 7.291956 7.591947 5.868922 6.080269 12.809693 11.162390 4.677543 3.450994 3.942243 2.164997 3.440650 1.095329 2.189758 10.136598 11.613743 11.863048 11.560513 7.649214 7.635610 8.012675 8.032192 11.176260 12.034831 4.863658 10.021612 2.501655 4.361468 0.000000 12.375876 10.259170 9.377017 13.215302 8.073328 4.587672 10.125275 11.023627 9.433513 11.290465 7.647738 7.103178 6.138707 5.745761 12.279451 10.540989 5.380221 3.943844 3.447513 3.438980 2.164677 2.189418 1.095364 9.512394 11.412997 11.746209 11.132116 8.163614 8.171353 7.328449 7.373230 10.321360 11.420479 6.018933 9.718528 4.348120 2.525169 2.511137 0.000000 C17H16N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:22,23,20,21,17,11,12,16,10,18,13,8,7,19,14,9,15,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OO1OO1NN2CCC3CCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s5s7;s1s7;s5;s5;s11;s6s12s13;s1s4s8;s3s8;s13;s17;s6s18;s18;s19;s20;s21s22;s7;s8;s10;s10;s11;s11;s12;s12;s16;s16;s17;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7839193 0.1034721 0.0985224 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= 14535 NPrTT= 75222 LenC2= 11998 LenP2D= 38170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.50D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1066.10906601561 -1065.87787548354 0.231190532070 -1066.35157671032 -0.473701226778 -1066.33989495393 0.011681756388 -1066.40906954555 -0.069174591619 -1066.47708038565 -0.068010840103 -1066.47784717072 -0.000766785069 -1066.47807290884 -0.000225738126 -1066.47810075630 -0.000027847454 -1066.47810703392 -0.000006277619 -1066.47821570221 -0.000108668290 -1066.47821553281 0.000000169401 -1066.47821595102 -0.000000418212 -1066.47821627346 -0.000000322438 -1066.47821629636 -0.000000022905 -1066.47821629795 -0.000000001587 -1066.47821629805 -0.000000000105 -1066.47821629812 -0.000000000066 -1066.47821630 18 1.061507030681e+03 -6.126091898690e+03 2.179248544690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629116. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 6.30D+02 1.46D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.74D+02 2.88D+00. 117 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 8.12D-01 1.02D-01. 117 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.38D-04 1.25D-03. 96 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.14D-07 2.36D-05. 13 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.00D-11 2.19D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.52D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.915 -11.576 181.231 1.050 19.359 130.969 546.769 -25.672 383.582 -3.769 69.824 240.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3813.900S 2018-03-23T05:04:43.000+01:00 -18.81201 -18.78405 -18.76866 -18.74349 -14.05217 -14.01420 -10.03577 -10.01185 -9.96929 -9.96769 -9.96388 -9.95855 -9.95673 -9.95534 -9.94375 -9.94311 -9.94163 -9.94012 -9.93981 -9.92571 -9.92507 -9.92435 -9.91869 -1.01327 -0.96001 -0.94933 -0.94799 -0.89562 -0.87029 -0.78848 -0.76979 -0.75866 -0.71874 -0.70336 -0.69238 -0.67437 -0.65096 -0.62569 -0.58842 -0.57435 -0.56943 -0.55820 -0.52423 -0.51378 -0.49690 -0.48414 -0.47391 -0.47120 -0.45746 -0.45436 -0.44543 -0.43001 -0.42095 -0.41337 -0.41147 -0.40240 -0.39695 -0.39608 -0.39057 -0.38293 -0.37983 -0.37744 -0.36872 -0.36327 -0.35642 -0.35528 -0.33568 -0.33020 -0.32445 -0.32314 -0.31365 -0.30542 -0.29744 -0.28772 -0.25998 -0.24866 -0.24199 -0.23110 -0.22285 -0.22188 -0.21939 -0.21640 -0.09951 -0.06163 -0.05678 -0.04341 -0.03445 0.01305 0.02444 0.03654 0.05505 0.06349 0.08025 0.08609 0.08881 0.09295 0.09788 0.10519 0.10719 0.10913 0.11980 0.12266 0.12696 0.12752 0.13364 0.14351 0.14710 0.15922 0.16539 0.16860 0.17901 0.18623 0.19084 0.19338 0.19570 0.19712 0.20058 0.20988 0.21146 0.22127 0.22402 0.22840 0.24033 0.24104 0.24577 0.25411 0.25796 0.26657 0.27238 0.27955 0.29163 0.29916 0.30009 0.30386 0.31047 0.31777 0.32520 0.33231 0.33957 0.34380 0.34761 0.34857 0.35151 0.35769 0.36297 0.36762 0.37120 0.37497 0.38076 0.38798 0.39439 0.39742 0.40256 0.40651 0.41447 0.41494 0.41906 0.42826 0.43246 0.44168 0.45413 0.46118 0.47029 0.47993 0.49095 0.49238 0.50253 0.51316 0.52628 0.53029 0.54421 0.55167 0.55864 0.58853 0.59616 0.60045 0.61671 0.62577 0.64139 0.65876 0.66444 0.67508 0.69071 0.70380 0.71439 0.73160 0.73601 0.75010 0.77626 0.79118 0.79627 0.80121 0.80484 0.81703 0.83142 0.84916 0.85359 0.87262 0.87884 0.88460 0.90366 0.91368 0.92364 0.93493 0.94944 0.95288 0.96520 0.97635 1.00211 1.01193 1.02144 1.02410 1.04499 1.06562 1.08086 1.08722 1.09707 1.11831 1.11931 1.12679 1.13481 1.16132 1.16982 1.19688 1.20245 1.23072 1.26783 1.29623 1.33702 1.37395 1.42472 1.45271 1.48453 1.49066 1.51358 1.61956 1.66040 1.72660 1.74370 22.29661 22.35088 22.43912 22.45699 22.51289 22.52964 22.55221 22.55575 22.58154 22.59904 22.61892 22.63828 22.66401 22.66892 22.67466 22.74475 22.76315 31.50692 31.55173 41.45404 41.48441 41.54652 41.57150 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 O O O O N N 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 -0.197735 -0.289710 -0.440160 -0.203688 -0.148610 0.032773 -0.225999 -0.295704 0.196275 -0.352304 -0.471448 -0.454555 0.290333 -0.194693 0.192003 -0.369360 -0.443350 0.438851 -0.056999 -0.405306 -0.325177 -0.246767 -0.224007 0.274753 0.296931 0.266166 0.234427 0.261095 0.260711 0.246156 0.305763 0.230298 0.237103 0.258540 0.351141 0.237261 0.266770 0.232946 0.235278 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 O O O O N N C C C C C C C C C C C C C C C C C -0.197735 -0.289710 -0.089018 -0.203688 -0.148610 0.032773 0.048753 0.001227 0.196275 0.148289 0.050358 0.097364 0.290333 -0.194693 0.192003 0.098041 -0.184810 0.438851 -0.056999 -0.168045 -0.058408 -0.013821 0.011271 0.00000 2.66328734e+00 5.52393639e-01 3.30197902e-01 3.26915119e+02 -1.15762612e+01 1.81231126e+02 1.05029842e+00 1.93587194e+01 1.30969113e+02 -9.4705 -3.8188 -0.0008 -0.0007 -0.0003 3.9500 19.6613 36.7089 42.8603 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1181 36.6732 42.8477 57.8180 84.8203 103.8456 122.5576 129.7634 154.8735 172.3673 189.4504 207.1106 236.8716 257.2519 270.6714 282.9594 295.6597 307.6754 327.6324 368.7113 399.8815 407.0670 449.6355 480.7286 513.0042 529.4039 536.2634 554.9294 580.2733 612.5760 633.5907 660.3781 671.9054 698.6218 707.8533 723.5385 756.4831 766.5154 797.4629 820.4480 829.6945 845.2586 877.2253 883.7431 891.4292 911.3983 941.2438 957.1493 968.9059 973.5907 995.3793 997.3142 1000.0004 1017.9168 1018.6111 1031.5349 1059.1148 1088.7735 1098.9935 1119.2918 1136.4722 1150.5632 1153.4794 1167.5751 1168.6256 1175.8086 1196.1640 1211.3251 1224.9023 1237.6485 1259.9855 1273.0107 1277.8673 1294.8814 1300.9012 1310.9035 1325.3799 1329.3853 1341.4493 1374.4481 1393.2242 1402.1409 1411.0320 1420.8844 1463.0192 1468.5219 1473.8519 1477.6390 1480.3092 1503.7698 1561.1611 1581.0026 1622.6385 1631.3646 1696.0639 2976.6542 2978.6045 2982.9219 3005.4524 3024.4941 3033.6903 3038.3356 3042.6740 3088.9946 3122.0850 3123.8389 3129.3611 3139.0519 3156.8972 3171.3735 3566.3238 6.0347 7.0584 4.8348 6.7937 5.8823 4.3407 3.9772 4.3417 3.6426 4.8138 6.3397 4.3689 2.8524 3.7795 3.1015 5.3213 3.3117 1.4221 5.0690 3.6649 3.6514 4.5771 5.2461 2.9063 6.2743 6.1830 3.2964 4.7650 5.6250 6.6862 4.5617 7.5338 3.5119 7.9299 7.4229 5.4785 5.7550 1.2712 2.7979 4.6850 2.9409 4.1542 1.4703 3.6974 5.5111 1.5802 1.9706 5.2953 1.3918 2.6482 2.1723 1.4328 1.9098 1.8486 2.1553 3.5563 2.8195 1.9422 2.4786 2.7894 3.2911 1.8085 1.8508 1.0912 1.1854 1.0981 1.3612 1.6634 1.3103 2.4347 2.6456 1.4941 1.1960 1.7742 1.5242 1.4876 1.7007 1.4051 1.5484 1.1990 3.6556 3.3610 5.3543 5.0259 3.1855 1.0880 1.1036 1.0920 1.1055 3.7625 8.1209 7.7964 6.5784 7.8766 12.7953 1.0574 1.0819 1.0600 1.0627 1.1024 1.1056 1.0616 1.0821 1.1031 1.0878 1.1092 1.0929 1.0889 1.0946 1.0997 1.0664 0.0013 0.0056 0.0052 0.0134 0.0249 0.0276 0.0352 0.0431 0.0515 0.0843 0.1341 0.1104 0.0943 0.1474 0.1339 0.2510 0.1706 0.0793 0.3206 0.2935 0.3440 0.4469 0.6249 0.3957 0.9729 1.0210 0.5585 0.8645 1.1159 1.4783 1.0789 1.9358 0.9341 2.2804 2.1913 1.6898 1.9404 0.4400 1.0483 1.8581 1.1928 1.7487 0.6666 1.7014 2.5803 0.7734 1.0286 2.8583 0.7698 1.4790 1.2681 0.8397 1.1252 1.1286 1.3176 2.2295 1.8634 1.3565 1.7638 2.0590 2.5044 1.4106 1.4509 0.8764 0.9538 0.8944 1.1475 1.4381 1.1583 2.1973 2.4746 1.4266 1.1507 1.7527 1.5198 1.5062 1.7602 1.4631 1.6416 1.3345 4.1807 3.8931 6.2810 5.9783 4.0172 1.3824 1.4125 1.4048 1.4273 5.0129 11.6614 11.4819 10.2050 12.3506 21.6863 5.5200 5.6554 5.5570 5.6556 5.9412 5.9952 5.7741 5.9023 6.2016 6.2475 6.3775 6.3060 6.3217 6.4274 6.5165 7.9909 0.2589 1.8289 0.9137 1.5688 1.9931 0.4606 6.7175 7.0740 2.7615 7.4407 0.5925 4.0230 6.9294 54.6389 6.8768 12.5998 14.0804 96.2826 1.7279 24.6298 0.1102 22.9036 5.0432 8.5382 0.2933 6.4952 0.2007 8.7551 16.4823 2.1947 4.5960 0.8135 0.2834 3.8227 5.7998 0.1595 12.2973 72.6387 6.4019 0.4586 7.0009 14.4767 12.9701 27.8988 2.0952 13.5675 17.2172 144.8017 3.8040 43.3467 3.1852 0.7543 4.5096 0.1871 7.4650 19.3937 58.1151 54.3906 0.7612 19.0837 19.3284 44.7068 45.0328 0.3135 6.4373 0.4263 4.3458 0.9834 13.2947 11.0566 28.2961 20.5327 6.8311 14.5700 10.8921 6.5511 7.8294 0.9111 13.0597 8.2183 82.1105 63.9887 211.6141 4.3760 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