Gaussian 09 GINC-KIMIK2021 CBGUSER 000228385 EM64L-G09RevD.01 6-Jan-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 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,13,14,11,12,15,17,16,18,19,21,20,22,9,10,23,24,5,6,7,8,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:44OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s7;s8;s5;s6;s11;s12s13;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5249.inp" -scrdir="/scratch/" chk=000228385.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 000228385 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 25 26 26 26 23 25 24 26 4 7 8 6 7 11 8 12 9 10 15 17 16 18 13 27 14 28 14 29 30 19 31 20 32 21 33 22 34 23 35 24 36 23 37 24 38 39 40 41 42 43 44 1.3755 1.4485 1.3755 1.4485 1.3218 1.3471 1.3471 1.4192 1.4475 1.4267 1.4474 1.4267 1.4762 1.4762 1.402 1.4099 1.4099 1.402 1.3741 1.0916 1.3741 1.0916 1.4238 1.09 1.09 1.3978 1.0923 1.3877 1.0912 1.3877 1.0912 1.3978 1.0923 1.4002 1.0846 1.4126 1.0877 1.4126 1.0877 1.4002 1.0846 1.0935 1.0981 1.0939 1.0935 1.0939 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 23 24 4 3 6 6 7 5 5 8 3 3 5 4 4 6 7 7 15 8 8 16 5 5 13 6 6 14 11 11 14 12 12 13 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 1 1 1 39 39 40 2 2 2 42 42 43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 7 8 7 11 11 8 12 12 5 9 9 6 10 10 15 17 17 16 18 18 13 27 27 14 28 28 14 29 29 13 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 19 21 21 20 22 22 39 40 41 40 41 41 42 43 44 43 44 44 117.9391 117.9408 121.8466 121.8459 117.2219 119.3095 123.4494 117.2225 119.3105 123.4479 120.8789 117.1166 122.0031 120.8794 117.118 122.0012 119.9919 120.014 119.9698 120.0129 119.9923 119.9705 120.2519 118.8693 120.8743 120.2517 118.8687 120.8751 120.436 120.7531 118.8094 120.4358 120.7531 118.8094 120.5874 119.7021 119.7099 120.3784 119.7214 119.8973 120.3788 119.7217 119.8966 120.5871 119.7023 119.71 118.501 119.8088 121.6869 118.7156 121.8345 119.4468 118.7154 121.8346 119.4468 118.501 119.8085 121.6872 125.6298 112.5426 121.8274 112.5423 125.6303 121.8272 110.3223 101.7317 110.3361 111.0341 112.0077 110.9596 110.3224 110.3365 101.732 112.0076 111.0337 110.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 23 23 23 26 26 24 24 24 7 4 4 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 4 4 6 6 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 5 5 27 27 6 6 28 28 11 11 29 29 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 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 25 25 25 24 24 26 26 26 4 7 7 8 8 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 19 21 39 40 41 20 22 42 43 44 8 5 9 6 10 8 12 8 12 3 9 3 9 13 27 13 27 4 10 4 10 14 28 14 28 15 17 15 17 16 18 16 18 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 14 29 14 29 13 30 13 30 12 30 12 30 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 20 1.9696 -178.1891 -62.9673 179.1397 61.3262 178.1876 -1.9719 62.9696 -61.3241 -179.1375 0.0003 2.7054 -177.7191 -2.7047 177.7206 0.0021 178.4672 -178.4617 0.0033 -2.5856 177.86 175.809 -3.7455 -0.5562 178.6725 -178.919 0.3097 2.5824 -177.864 -175.8134 3.7401 0.5519 -178.6777 178.916 -0.3136 -56.8632 121.3425 122.7072 -59.0871 -121.331 56.8776 59.0995 -122.6919 179.9266 0.2272 1.7201 -177.9793 -179.7051 -0.327 -1.499 177.8791 179.7068 0.3269 1.4978 -177.8821 -179.928 -0.2289 -1.7186 177.9805 0.5601 -179.9031 -178.6529 0.8838 -0.5606 179.9033 178.6534 -0.8828 0.0015 179.5465 -179.5442 0.0008 -0.9277 179.7231 178.7717 -0.5774 -0.4977 -179.8437 178.8811 -0.4649 0.4979 179.8433 -178.8792 0.4662 0.9269 -179.7235 -178.7721 0.5775 179.7436 -0.0838 -0.9201 179.2525 179.5521 -0.2953 -1.0859 179.0666 -179.5523 0.2958 1.0863 -179.0655 -179.743 0.0836 0.9202 -179.2532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 236 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 14446 LenP2D= 45137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.32D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00598 0.01050 0.01050 0.01081 0.01516 0.01548 0.01679 0.01722 0.01728 0.01729 0.01842 0.01948 0.01954 0.01987 0.01993 0.02010 0.02016 0.02016 0.02050 0.02059 0.02067 0.02080 0.02085 0.02086 0.02092 0.02096 0.02103 0.02103 0.02107 0.02107 0.02143 0.02151 0.02157 0.02159 0.02267 0.02330 0.03020 0.09930 0.09975 0.10606 0.10607 0.15011 0.15882 0.15982 0.15982 0.15983 0.15992 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16022 0.16055 0.16089 0.16768 0.19400 0.21998 0.21999 0.22096 0.22631 0.22960 0.23123 0.23902 0.23991 0.24284 0.24636 0.24850 0.24914 0.24946 0.24999 0.25000 0.25003 0.25855 0.28521 0.30187 0.30458 0.33897 0.33915 0.34362 0.34368 0.34398 0.34407 0.34548 0.34603 0.34624 0.34664 0.34672 0.34810 0.34811 0.34898 0.35004 0.35077 0.35084 0.35442 0.35626 0.36859 0.37166 0.38440 0.39223 0.39349 0.40005 0.40920 0.41053 0.41086 0.41511 0.41727 0.42933 0.43798 0.44376 0.44823 0.44829 0.45251 0.45654 0.45997 0.47185 0.48279 0.48809 0.49939 0.50578 0.51933 0.53209 0.54264 RFO step: Lambda=-6.88852213D-07. 1 2 0.00172010 0.00000100 0.00000084 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.64723 2.77035 2.64723 2.77035 2.61601 2.58177 2.58177 2.73361 2.74428 2.70657 2.74427 2.70657 2.80753 2.80752 2.68219 2.69354 2.69354 2.68219 2.64202 2.06574 2.64202 2.06575 2.69658 2.07012 2.07012 2.66248 2.06736 2.65429 2.06966 2.65429 2.06966 2.66248 2.06736 2.68109 2.06736 2.67987 2.06752 2.67987 2.06752 2.68109 2.06736 2.09236 2.07816 2.09202 2.09236 2.09202 2.07816 2.05277 2.05277 2.10625 2.10624 2.04720 2.07720 2.15488 2.04721 2.07722 2.15486 2.11744 1.99959 2.16576 2.11745 1.99961 2.16574 2.08505 2.13526 2.06101 2.13525 2.08506 2.06102 2.10682 2.08169 2.09384 2.10682 2.08168 2.09384 2.09891 2.09356 2.09025 2.09891 2.09356 2.09025 2.12041 2.06325 2.09948 2.11307 2.09412 2.07495 2.11307 2.09413 2.07495 2.12041 2.06325 2.09948 2.08490 2.08353 2.11475 2.09353 2.11851 2.07104 2.09353 2.11851 2.07104 2.08490 2.08353 2.11475 2.17619 2.01391 2.09306 2.01391 2.17619 2.09306 1.94185 1.83414 1.94198 1.91522 1.91363 1.91558 1.94185 1.94198 1.83414 1.91363 1.91522 1.91558 0.01458 -3.11925 -1.08479 3.12678 1.05467 3.11925 -0.01459 1.08479 -1.05467 -3.12678 -0.00001 0.17237 -2.99814 -0.17235 2.99819 0.00001 3.05013 -3.05008 0.00003 -0.16677 3.00657 2.87890 -0.23095 -0.02390 3.07362 -3.06800 0.02951 0.16674 -3.00664 -2.87894 0.23086 0.02386 -3.07367 3.06798 -0.02954 -0.59790 2.47682 2.51387 -0.69460 -2.47697 0.59778 0.69448 -2.51395 3.10730 -0.02427 0.02975 -3.10182 -3.09669 -0.00457 -0.02110 3.07102 3.09671 0.00456 0.02108 -3.07107 -3.10731 0.02425 -0.02972 3.10184 0.02417 3.13291 -3.07304 0.03570 -0.02417 -3.13290 3.07305 -0.03568 0.00001 3.10880 -3.10879 0.00000 -0.01581 3.12969 3.11555 -0.02213 0.00126 -3.12404 3.09394 -0.03136 -0.00125 3.12404 -3.09391 0.03138 0.01580 -3.12970 -3.11556 0.02213 -3.14088 -0.00738 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0.00003 -0.00010 0.00008 0.00007 0.00013 -0.00018 0.00015 0.00005 -0.00003 0.00019 -0.00013 -0.00015 0.00003 -0.00005 0.00000 -0.00055 -0.00023 0.00056 0.00026 0.00001 0.00003 -0.00001 0.00002 0.00055 0.00020 0.00056 0.00021 0.00012 0.00017 0.00011 0.00016 -0.00056 -0.00023 -0.00058 -0.00025 -0.00014 -0.00020 -0.00012 -0.00018 0.00013 -0.00032 0.00046 0.00001 0.00024 -0.00019 -0.00007 -0.00051 -0.00046 -0.00036 -0.00002 0.00008 0.00059 0.00031 0.00015 -0.00013 -0.00058 -0.00032 -0.00016 0.00010 0.00046 0.00035 0.00004 -0.00007 -0.00013 -0.00032 -0.00018 -0.00037 0.00013 0.00033 0.00018 0.00038 0.00001 -0.00019 0.00019 0.00000 -0.00015 -0.00020 -0.00025 -0.00030 0.00011 0.00030 -0.00016 0.00004 -0.00010 -0.00030 0.00017 -0.00002 0.00014 0.00019 0.00025 0.00030 -0.00014 0.00019 -0.00009 0.00024 -0.00023 0.00007 -0.00042 -0.00011 0.00023 -0.00007 0.00042 0.00012 0.00014 -0.00020 0.00009 -0.00025 0.00014 0.00002 0.00014 0.00002 -0.00043 0.00046 0.00047 0.00019 -0.00050 0.00002 -0.00045 0.00003 0.00000 0.00002 0.00002 0.00004 0.00005 0.00002 -0.00006 -0.00001 -0.00006 -0.00002 -0.00005 0.00000 0.00000 -0.00006 -0.00001 -0.00007 -0.00002 -0.00007 -0.00002 -0.00006 -0.00001 -0.00001 -0.00006 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00006 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 0.00020 0.00020 0.00001 0.00003 0.00009 -0.00005 -0.00002 0.00007 -0.00010 0.00005 -0.00016 -0.00019 0.00033 -0.00018 -0.00026 0.00043 0.00002 0.00010 -0.00010 0.00015 -0.00003 -0.00012 0.00008 -0.00003 -0.00005 0.00009 -0.00001 -0.00007 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00008 0.00001 -0.00009 0.00003 0.00005 -0.00006 0.00002 0.00004 -0.00004 0.00009 0.00000 -0.00009 -0.00001 -0.00007 0.00008 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00003 -0.00001 -0.00007 0.00008 0.00016 -0.00013 -0.00004 -0.00013 0.00017 -0.00004 0.00007 -0.00009 0.00010 -0.00003 -0.00005 0.00000 0.00007 0.00010 -0.00009 -0.00005 -0.00003 0.00000 -0.00016 0.00073 -0.00003 0.00002 0.00003 -0.00076 0.00019 0.00003 -0.00003 -0.00002 0.00003 0.00045 -0.00024 -0.00053 0.00001 -0.00005 0.00016 -0.00034 -0.00013 -0.00043 0.00034 -0.00013 0.00064 0.00001 0.00003 -0.00031 -0.00028 0.00052 -0.00008 0.00031 -0.00029 0.00017 0.00018 0.00039 0.00040 0.00100 0.00127 0.00027 0.00054 -0.00059 -0.00048 -0.00002 0.00008 0.00034 0.00022 0.00007 -0.00006 -0.00051 -0.00013 -0.00024 0.00014 0.00045 0.00017 0.00035 0.00006 -0.00030 -0.00013 -0.00019 -0.00002 0.00008 0.00020 0.00006 0.00017 -0.00008 -0.00023 -0.00009 -0.00024 -0.00005 0.00010 -0.00016 -0.00002 0.00023 0.00014 0.00035 0.00027 -0.00014 -0.00019 0.00015 0.00010 0.00011 0.00019 -0.00027 -0.00018 -0.00017 -0.00010 -0.00035 -0.00027 0.00058 -0.00036 0.00066 -0.00027 0.00066 -0.00023 0.00071 -0.00019 -0.00065 0.00019 -0.00074 0.00011 -0.00060 0.00039 -0.00067 0.00031 0.00020 0.00003 0.00020 0.00003 -0.00119 0.00086 0.00087 0.00045 -0.00062 0.00013 -0.00058 0.00014 -0.00016 -0.00014 -0.00003 0.00016 0.00017 -0.00003 -0.00015 -0.00002 -0.00014 -0.00003 0.00000 0.00001 0.00001 -0.00009 -0.00001 -0.00013 -0.00001 -0.00013 0.00000 -0.00009 -0.00001 0.00011 0.00000 -0.00009 0.00005 -0.00009 0.00005 0.00011 0.00000 0.00006 -0.00003 0.00006 0.00006 0.00006 -0.00003 0.00002 0.00002 0.00008 0.00010 0.00005 -0.00006 0.00003 0.00003 -0.00010 0.00009 -0.00011 -0.00047 0.00057 -0.00013 -0.00053 0.00065 0.00018 -0.00007 -0.00011 -0.00002 0.00014 -0.00013 0.00000 -0.00007 0.00007 0.00001 -0.00006 0.00005 0.00007 0.00003 -0.00010 0.00008 0.00003 -0.00011 0.00004 0.00009 -0.00012 0.00005 -0.00009 0.00004 0.00004 -0.00010 0.00006 0.00005 0.00008 -0.00012 0.00007 -0.00008 0.00002 0.00008 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00007 -0.00008 0.00001 0.00015 -0.00004 -0.00011 -0.00004 0.00015 -0.00012 0.00004 -0.00007 0.00006 0.00006 -0.00014 0.00006 0.00004 0.00006 -0.00007 -0.00014 0.00006 0.00007 -0.00003 0.00055 0.00011 0.00007 0.00000 -0.00057 0.00005 -0.00011 0.00000 -0.00007 0.00003 -0.00010 -0.00047 0.00004 0.00027 -0.00004 0.00019 -0.00035 -0.00011 0.00011 0.00054 0.00043 0.00085 0.00013 0.00021 -0.00019 -0.00012 -0.00003 -0.00031 -0.00027 -0.00054 0.00002 -0.00002 0.00027 0.00023 0.00113 0.00095 0.00073 0.00055 -0.00035 -0.00068 -0.00010 -0.00042 -0.00012 -0.00014 0.00005 0.00002 0.00007 0.00018 -0.00009 0.00002 -0.00012 -0.00015 0.00019 0.00016 0.00015 0.00022 -0.00016 -0.00009 -0.00005 -0.00013 -0.00012 -0.00020 0.00005 0.00010 0.00009 0.00014 -0.00004 -0.00009 0.00003 -0.00001 0.00008 -0.00006 0.00010 -0.00003 -0.00003 0.00011 -0.00001 0.00013 0.00000 -0.00011 -0.00010 -0.00021 -0.00003 0.00009 -0.00010 0.00003 0.00044 -0.00017 0.00058 -0.00003 0.00043 -0.00016 0.00029 -0.00030 -0.00042 0.00013 -0.00032 0.00023 -0.00046 0.00019 -0.00058 0.00006 2.64743 2.77038 2.64743 2.77038 2.61483 2.58264 2.58264 2.73406 2.74366 2.70670 2.74369 2.70671 2.80737 2.80738 2.68217 2.69370 2.69371 2.68217 2.64187 2.06573 2.64188 2.06572 2.69658 2.07014 2.07014 2.66239 2.06735 2.65416 2.06966 2.65416 2.06966 2.66239 2.06735 2.68120 2.06736 2.67978 2.06757 2.67978 2.06757 2.68120 2.06736 2.09242 2.07812 2.09207 2.09242 2.09207 2.07812 2.05279 2.05279 2.10633 2.10635 2.04725 2.07714 2.15491 2.04724 2.07711 2.15496 2.11733 1.99912 2.16633 2.11732 1.99908 2.16639 2.08522 2.13519 2.06090 2.13522 2.08520 2.06088 2.10682 2.08161 2.09391 2.10683 2.08162 2.09389 2.09898 2.09359 2.09015 2.09899 2.09359 2.09014 2.12045 2.06333 2.09936 2.11312 2.09403 2.07500 2.11312 2.09402 2.07501 2.12046 2.06333 2.09936 2.08497 2.08344 2.11477 2.09360 2.11848 2.07099 2.09360 2.11848 2.07100 2.08497 2.08344 2.11477 2.17634 2.01387 2.09295 2.01387 2.17634 2.09294 1.94189 1.83408 1.94204 1.91528 1.91349 1.91564 1.94189 1.94204 1.83408 1.91349 1.91528 1.91564 0.01455 -3.11870 -1.08467 3.12685 1.05467 3.11868 -0.01453 1.08467 -1.05467 -3.12685 0.00002 0.17226 -2.99861 -0.17231 2.99846 -0.00003 3.05032 -3.05043 -0.00008 -0.16665 3.00711 2.87933 -0.23009 -0.02377 3.07383 -3.06820 0.02939 0.16671 -3.00694 -2.87921 0.23032 0.02388 -3.07369 3.06825 -0.02932 -0.59677 2.47777 2.51460 -0.69404 -2.47732 0.59711 0.69438 -2.51438 3.10718 -0.02442 0.02980 -3.10180 -3.09662 -0.00439 -0.02119 3.07104 3.09658 0.00441 0.02126 -3.07091 -3.10716 0.02447 -0.02988 3.10175 0.02412 3.13278 -3.07316 0.03550 -0.02412 -3.13280 3.07314 -0.03554 -0.00003 3.10872 -3.10876 -0.00001 -0.01573 3.12963 3.11566 -0.02216 0.00123 -3.12393 3.09393 -0.03123 -0.00125 3.12393 -3.09401 0.03117 0.01577 -3.12960 -3.11565 0.02216 -3.14044 -0.00755 -0.00269 3.13020 3.13361 -0.01593 -0.02398 3.10967 -3.13360 0.01591 0.02396 -3.10972 3.14043 0.00757 0.00268 -3.13018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000040 0.006898 0.001720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.113096e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 25 26 26 26 23 25 24 26 4 7 8 6 7 11 8 12 9 10 15 17 16 18 13 27 14 28 14 29 30 19 31 20 32 21 33 22 34 23 35 24 36 23 37 24 38 39 40 41 42 43 44 1.4009 1.466 1.4009 1.466 1.3843 1.3662 1.3662 1.4466 1.4522 1.4323 1.4522 1.4323 1.4857 1.4857 1.4194 1.4254 1.4254 1.4194 1.3981 1.0931 1.3981 1.0931 1.427 1.0955 1.0955 1.4089 1.094 1.4046 1.0952 1.4046 1.0952 1.4089 1.094 1.4188 1.094 1.4181 1.0941 1.4181 1.0941 1.4188 1.094 1.1072 1.0997 1.107 1.1072 1.107 1.0997 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 23 24 4 3 6 6 7 5 5 8 3 3 5 4 4 6 7 7 15 8 8 16 5 5 13 6 6 14 11 11 14 12 12 13 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 1 1 1 39 39 40 2 2 2 42 42 43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 7 8 7 11 11 8 12 12 5 9 9 6 10 10 15 17 17 16 18 18 13 27 27 14 28 28 14 29 29 13 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 19 21 21 20 22 22 39 40 41 40 41 41 42 43 44 43 44 44 117.6148 117.6148 120.6792 120.6789 117.296 119.015 123.4654 117.2963 119.0157 123.4645 121.3205 114.5682 124.0888 121.3208 114.5691 124.0876 119.4645 122.3414 118.0873 122.3407 119.465 118.0876 120.712 119.2719 119.968 120.7118 119.2717 119.9683 120.2586 119.9523 119.7625 120.2584 119.9523 119.7626 121.4907 118.2155 120.2913 121.07 119.9845 118.8861 121.0701 119.9846 118.8859 121.4906 118.2156 120.2913 119.456 119.3772 121.1664 119.9502 121.3817 118.6617 119.9502 121.3817 118.6617 119.456 119.3772 121.1664 124.6866 115.3886 119.9233 115.3886 124.6865 119.9234 111.2597 105.0887 111.2671 109.734 109.643 109.7546 111.2598 111.2671 105.0887 109.643 109.734 109.7546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 23 23 23 26 26 24 24 24 7 4 4 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 4 4 6 6 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 5 5 27 27 6 6 28 28 11 11 29 29 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 25 25 25 24 24 26 26 26 4 7 7 8 8 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 19 21 39 40 41 20 22 42 43 44 8 5 9 6 10 8 12 8 12 3 9 3 9 13 27 13 27 4 10 4 10 14 28 14 28 15 17 15 17 16 18 16 18 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 14 29 14 29 13 30 13 30 12 30 12 30 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 0.8355 -178.7196 -62.1536 179.1514 60.4281 178.7198 -0.8359 62.1537 -60.4281 -179.1514 -0.0004 9.8758 -171.7805 -9.8748 171.7836 0.0007 174.7594 -174.7569 0.0018 -9.555 172.264 164.9488 -13.2323 -1.3691 176.1055 -175.7836 1.691 9.5537 -172.2675 -164.9512 13.2275 1.3668 -176.1083 175.7825 -1.6926 -34.2571 141.9111 144.0344 -39.7974 -141.92 34.2504 39.7907 -144.0389 178.0352 -1.3906 1.7046 -177.7213 -177.4275 -0.2618 -1.209 175.9567 177.4283 0.2614 1.2076 -175.9593 -178.0358 1.3895 -1.703 177.7223 1.3849 179.5025 -176.0722 2.0454 -1.385 -179.5021 176.0726 -2.0445 0.0007 178.1214 -178.1205 0.0002 -0.906 179.318 178.5081 -1.268 0.0723 -178.9941 177.2697 -1.7967 -0.0719 178.9941 -177.2682 1.7978 0.9053 -179.3185 -178.5082 1.268 -179.9591 -0.4229 -0.1871 179.3491 179.5179 -0.9036 -1.3903 178.1881 -179.518 0.9042 1.3907 -178.1871 179.9593 0.4225 0.1872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 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3.327399 14.455810 1.099713 16.500643 7.626078 12.089871 9.937196 11.951812 6.062341 12.374034 6.588699 11.801699 3.683366 14.696086 4.488293 14.213956 1.804883 0.000000 2.133555 14.484799 6.849432 8.195522 7.786470 9.043856 6.578885 9.161291 5.196800 10.513198 7.993892 10.265992 9.338170 10.396006 4.214898 11.492462 5.115572 10.983792 2.870451 12.760023 4.084943 12.308685 2.770525 13.143892 1.107048 15.077919 7.230347 11.211305 9.683928 11.426486 4.747640 11.347069 6.102426 10.395573 2.379873 13.552515 4.506638 12.762578 1.809864 1.804963 0.000000 14.844928 2.133603 8.444604 7.072281 8.986478 7.648880 9.295644 6.608286 10.722551 5.210965 10.082774 7.618310 10.039296 8.879050 11.228851 5.135509 11.735864 4.232456 12.607582 4.105448 13.057768 2.883348 13.465687 2.782682 15.458994 1.107229 11.073100 6.739389 11.010057 9.085259 10.616694 6.138980 11.572016 4.773207 13.077139 4.536566 13.868898 2.387492 15.382272 16.523260 15.109856 0.000000 14.484777 2.133555 8.195562 6.849463 9.043852 7.786446 9.161316 6.578886 10.513216 5.196795 10.265963 7.993809 10.395935 9.338074 10.983855 5.115573 11.492414 4.214899 12.308731 4.084944 12.759968 2.870452 13.143884 2.770525 15.077935 1.107048 11.211289 7.230226 11.426405 9.683800 10.395688 6.102435 11.346972 4.747643 12.762655 4.506641 13.552419 2.379877 15.109931 16.118802 14.629391 1.809864 0.000000 15.819355 2.048875 9.498520 8.120623 9.984084 8.620509 10.319985 7.600984 11.734908 6.130769 11.075799 8.540376 10.989345 9.784712 12.333080 5.715288 12.634140 5.364412 13.691034 4.431002 13.957408 3.962776 14.455806 3.327399 16.500655 1.099713 12.089829 7.625938 11.951695 9.937032 11.801770 6.588703 12.373972 6.062341 14.214005 4.488293 14.696023 3.683365 16.523309 17.537157 16.118805 1.804883 1.804963 0.000000 0.5051943 0.0770937 0.0689700 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= 271 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 14348 LenP2D= 44643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.86D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 271 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1107.26486754002 -1107.37094146453 -0.106073924509 -1107.51839095552 -0.147449490991 -1107.10105475402 0.417336201499 -1107.52400364338 -0.422948889357 -1107.56881645796 -0.044812814584 -1107.56921791914 -0.000401461178 -1107.56936182830 -0.000143909162 -1107.56937438269 -0.000012554389 -1107.56948670292 -0.000112320233 -1107.56950056635 -0.000013863428 -1107.56949896517 0.000001601179 -1107.56950106121 -0.000002096041 -1107.56950115838 -0.000000097168 -1107.56950116075 -0.000000002376 -1107.56950116085 -0.000000000098 -1107.56950116085 0.000000000000 -1107.56950116089 -0.000000000036 -1107.56950116 18 1.103305054773e+03 -6.673703810909e+03 2.415600226722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33909929e-05 -1.28789229e+00 8.14264966e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010467225 -0.000888829 -0.005167732 0.010465125 -0.000886657 -0.005167129 -0.046755850 0.015379415 0.006581430 0.046751983 0.015383562 0.006587817 -0.014984299 0.004580447 -0.001632824 0.014981462 0.004583522 -0.001636082 0.001645106 -0.014960910 -0.003678602 -0.001644353 -0.014961149 -0.003680329 0.011123925 0.001167562 0.000975647 -0.011124613 0.001167695 0.000973526 -0.012509035 0.010692816 0.002304171 0.012507375 0.010692652 0.002304042 0.004593726 -0.014836967 -0.002616954 -0.004592406 -0.014839328 -0.002617195 0.005099306 0.003199506 0.005514827 -0.003918503 -0.005541833 -0.004712126 0.003919858 -0.005542939 -0.004711647 -0.005097214 0.003200328 0.005515594 -0.002335053 0.002545628 0.003912107 -0.000562975 0.000881747 0.000241283 0.000566791 0.000881551 0.000241463 0.002338639 0.002544373 0.003911775 -0.001286024 -0.005323178 -0.012186196 0.001289521 -0.005319404 -0.012184909 -0.007770910 -0.003242699 -0.010558701 0.007766376 -0.003240673 -0.010559671 -0.001396393 -0.000416991 0.000163196 0.001396349 -0.000418521 0.000164371 -0.002746765 -0.002817150 -0.000206378 0.002746949 -0.002817040 -0.000206886 0.001902539 0.000143402 0.000459462 -0.001654245 -0.000822348 -0.002354208 0.001654598 -0.000823663 -0.002352819 -0.001902439 0.000143679 0.000460592 -0.003474901 0.002035792 0.004893361 0.003266917 -0.000218159 -0.002308901 -0.003266862 -0.000218928 -0.002309324 0.003475892 0.002034457 0.004893381 -0.001170047 -0.001957794 0.009027479 -0.004314051 0.002976871 0.006400460 -0.000033968 0.007423522 0.004947215 0.001169645 -0.001960136 0.009027080 0.000033113 0.007421865 0.004948266 0.004312937 0.002974903 0.006400071 0.046755850 0.008336626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.58695650053 -1107.58698419845 -0.000027697923 -1107.58698414874 0.000000049708 -1107.58698443040 -0.000000281660 -1107.58698449869 -0.000000068283 -1107.58698450161 -0.000000002921 -1107.58698450232 -0.000000000709 -1107.58698450235 -0.000000000034 -1107.58698450240 -0.000000000050 -1107.58698450 9 1.102094939218e+03 -6.622920869691e+03 2.390966816104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797233 -18.797232 -14.018203 -14.018158 -9.969096 -9.969093 -9.953938 -9.953937 -9.949061 -9.949042 -9.935615 -9.935395 -9.922889 -9.922619 -9.920509 -9.920494 -9.914821 -9.914809 -9.911916 -9.911913 -9.908879 -9.908874 -9.906983 -9.906980 -9.906022 -9.906019 -0.972647 -0.972645 -0.918173 -0.796412 -0.793568 -0.779365 -0.756594 -0.718988 -0.694447 -0.693594 -0.683140 -0.681053 -0.679049 -0.645692 -0.631874 -0.595223 -0.590415 -0.562763 -0.556864 -0.550691 -0.537857 -0.521084 -0.489135 -0.485406 -0.482505 -0.471990 -0.454773 -0.441273 -0.430909 -0.427301 -0.416071 -0.416059 -0.411449 -0.405867 -0.403889 -0.396924 -0.391893 -0.383849 -0.377951 -0.377829 -0.372073 -0.363613 -0.346921 -0.345841 -0.341381 -0.339653 -0.333873 -0.327218 -0.318625 -0.316581 -0.306487 -0.298551 -0.282631 -0.282088 -0.280029 -0.263881 -0.250443 -0.244267 -0.231571 -0.230069 -0.225138 -0.199690 -0.183648 -0.174111 -0.095192 -0.072576 -0.048592 -0.039719 -0.039317 -0.033391 0.007410 0.023395 0.040888 0.040918 0.087901 0.088098 0.089398 0.093250 0.094240 0.100460 0.105422 0.114954 0.120128 0.127971 0.138540 0.143070 0.146351 0.152666 0.153238 0.158531 0.159549 0.165673 0.165874 0.167739 0.169037 0.182738 0.183061 0.188133 0.190597 0.195728 0.201823 0.203401 0.209211 0.210696 0.217265 0.222166 0.227504 0.228662 0.228671 0.243233 0.247286 0.256200 0.261113 0.271193 0.278898 0.284011 0.287104 0.292017 0.295531 0.296233 0.297473 0.303832 0.306190 0.311325 0.325260 0.331590 0.336679 0.339979 0.343708 0.346007 0.353709 0.356105 0.358436 0.363778 0.367823 0.372188 0.379636 0.379783 0.382274 0.387150 0.393027 0.395987 0.400963 0.404597 0.406717 0.408042 0.414360 0.420398 0.421756 0.425794 0.430460 0.432317 0.432488 0.436893 0.444557 0.447020 0.461504 0.466383 0.475326 0.479457 0.493384 0.502319 0.509687 0.522896 0.527830 0.531401 0.545360 0.549130 0.557263 0.571202 0.584191 0.586868 0.591114 0.601533 0.611637 0.619591 0.630242 0.630731 0.642725 0.650344 0.659447 0.666275 0.670748 0.692724 0.707737 0.708437 0.720110 0.723450 0.747215 0.759034 0.778010 0.786750 0.787678 0.790014 0.811609 0.851779 0.853393 0.863613 0.867169 0.883113 0.903885 0.909416 0.921357 0.923251 0.941805 0.954253 0.965786 0.974513 0.979809 0.988853 1.012931 1.014467 1.022527 1.043174 1.045463 1.046909 1.055008 1.071082 1.076198 1.084207 1.103148 1.113861 1.127986 1.131830 1.150914 1.163725 1.182968 1.188118 1.205361 1.248829 1.264223 1.266757 1.283898 1.302036 1.319118 1.362767 1.393095 1.398767 1.481020 1.481592 1.493685 1.556871 1.779242 1.785876 22.251371 22.390683 22.422848 22.506865 22.508875 22.510951 22.547622 22.562777 22.564624 22.573384 22.576265 22.621477 22.633808 22.668005 22.702935 22.713387 22.720635 22.727264 22.745650 22.783880 22.785810 22.790130 31.484931 31.590745 41.552967 41.554516 29.116454 29.116457 22.047355 22.045195 15.956809 15.957138 15.958300 15.958300 15.951358 15.953492 15.953127 15.952380 15.955160 15.955403 15.952882 15.954773 15.952798 15.954176 15.954266 15.954620 15.954017 15.954499 15.954034 15.954382 15.954170 15.954476 2.542591 2.542605 1.926386 1.543975 1.615279 1.537246 1.756620 1.683495 1.628536 1.660749 1.710411 1.625044 1.689471 1.631696 1.739294 1.716164 1.614586 1.517717 1.467800 1.511199 1.667707 1.516804 1.252545 1.280154 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13233 0.85936 0.94583 0.90098 1.01842 1.23988 1.17023 0.22518 0.41401 0.35671 1.13233 0.85936 0.94583 0.90098 1.01843 1.23986 1.17024 0.22519 0.41399 0.35672 1.16004 0.82991 0.90799 0.82283 0.88179 1.04935 0.89658 0.03380 0.25972 0.27335 1.16004 0.82991 0.90799 0.82283 0.88178 1.04936 0.89659 0.03379 0.25973 0.27336 1.17433 0.81375 0.74827 0.47837 0.91701 0.90756 0.78535 -0.17068 -0.06027 0.19872 1.17433 0.81375 0.74827 0.47837 0.91701 0.90756 0.78535 -0.17069 -0.06026 0.19871 1.17438 0.81369 0.76170 0.46475 0.91759 0.86526 0.78591 -0.05414 0.10985 0.22962 1.17438 0.81369 0.76170 0.46475 0.91759 0.86526 0.78592 -0.05414 0.10984 0.22962 1.17431 0.81388 0.74838 0.45335 0.89098 0.83444 0.89222 -0.10534 0.13207 -0.18534 1.17431 0.81388 0.74838 0.45335 0.89098 0.83445 0.89220 -0.10534 0.13202 -0.18530 1.17438 0.81394 0.75301 0.57193 0.95364 0.89906 0.76128 0.18470 0.04018 0.22637 1.17438 0.81394 0.75301 0.57193 0.95364 0.89906 0.76128 0.18470 0.04018 0.22637 1.17441 0.81410 0.75495 0.54426 0.91791 0.92559 0.76052 0.00071 0.12351 0.23602 1.17441 0.81410 0.75495 0.54427 0.91791 0.92559 0.76052 0.00072 0.12350 0.23602 1.17440 0.81394 0.75334 0.58234 0.91853 0.77830 0.90594 0.07291 0.18357 0.19717 1.17439 0.81397 0.75168 0.55860 0.91537 0.79637 0.89894 0.07369 0.24677 0.15275 1.17439 0.81397 0.75168 0.55859 0.91537 0.79635 0.89896 0.07370 0.24677 0.15274 1.17440 0.81394 0.75334 0.58235 0.91853 0.77832 0.90592 0.07292 0.18356 0.19717 1.17431 0.81409 0.74460 0.54112 0.91677 0.83199 0.89059 0.05809 0.25933 0.12958 1.17434 0.81409 0.74771 0.55021 0.91991 0.81258 0.89799 0.08730 0.20691 0.15718 1.17434 0.81409 0.74771 0.55020 0.91991 0.81257 0.89801 0.08728 0.20693 0.15717 1.17431 0.81409 0.74460 0.54112 0.91676 0.83200 0.89058 0.05807 0.25932 0.12961 1.17449 0.81400 0.77722 0.32874 0.76062 0.83294 0.92904 -0.02426 0.12892 -0.03940 1.17449 0.81400 0.77722 0.32874 0.76061 0.83296 0.92903 -0.02426 0.12889 -0.03937 1.17435 0.81432 0.74859 0.68787 0.90086 0.89913 0.83504 0.19013 0.15633 0.13094 1.17435 0.81432 0.74859 0.68787 0.90088 0.89910 0.83505 0.19014 0.15631 0.13094 0.51490 0.21110 0.51490 0.21109 0.51533 0.25071 0.51533 0.25071 0.51127 0.21850 0.51671 0.21924 0.51671 0.21925 0.51127 0.21850 0.51532 0.24279 0.51159 0.23620 0.51159 0.23621 0.51532 0.24279 0.51164 0.26567 0.51293 0.24097 0.51149 0.26342 0.51164 0.26566 0.51149 0.26342 0.51293 0.24097 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.262937 -0.262937 -0.115365 -0.115370 0.207611 0.207610 -0.068619 -0.068616 0.351057 0.351067 -0.378475 -0.378481 -0.251975 -0.251993 -0.380448 -0.382529 -0.382513 -0.380452 -0.360461 -0.368225 -0.368208 -0.360459 0.317687 0.317689 -0.537553 -0.537553 0.273996 0.274006 0.233961 0.233962 0.270229 0.264050 0.264035 0.270236 0.241894 0.252209 0.252208 0.241894 0.222691 0.246102 0.225091 0.222691 0.225091 0.246102 0.00000 5.11435164e-05 -7.69021077e-01 3.91015868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -1.9547 0.9939 2.1928 -107.1677 -141.8200 -144.5780 0.0013 -0.0004 10.5598 24.0209 -10.6315 -13.3894 0.0013 -0.0004 10.5598 -0.0051 0.1905 -49.8558 0.0128 166.2654 149.3295 0.0057 24.0590 -26.5931 0.0070 -13519.0820 -2024.7149 -787.3268 -0.0104 -0.1552 -0.0296 -283.4041 -0.1105 -357.4177 -2836.3180 -2666.6444 -513.1918 267.7976 -0.0330 -0.0047 0 -1107.5869845 7.731E-9 9.024E-5 17.858949,-7.9042368,-9.9547122,0.0009408,-0.0002726,7.8509614 C01 [X(C22H18N2O2)] 0.0000511 -0.7690211 0.3910159 @ -0.000095995 0.000016499 -0.000030568 0.000095656 0.000016584 -0.000030740 0.000302382 0.000235551 0.000124534 -0.000302333 0.000233378 0.000127105 -0.000179003 0.000159410 0.000085845 0.000178289 0.000159703 0.000083600 -0.000053795 -0.000444563 -0.000238219 0.000056100 -0.000443260 -0.000235480 0.000038361 0.000062863 0.000085791 -0.000040181 0.000062975 0.000085258 0.000017081 -0.000041489 -0.000032477 -0.000018068 -0.000045083 -0.000031768 0.000008986 0.000039060 0.000004241 -0.000009111 0.000039080 0.000004499 -0.000018035 -0.000000709 -0.000032342 0.000078216 0.000011956 -0.000031574 -0.000074624 0.000009696 -0.000029912 0.000018262 0.000001168 -0.000033082 0.000049020 0.000009327 0.000011252 -0.000031489 0.000021228 0.000045936 0.000031233 0.000021557 0.000046056 -0.000049433 0.000009135 0.000011136 0.000080867 -0.000054133 0.000007147 -0.000080500 -0.000054605 0.000007298 -0.000016131 -0.000003148 -0.000024181 0.000016287 -0.000003038 -0.000024054 0.000006163 0.000002507 -0.000003550 -0.000009635 -0.000000403 -0.000001278 0.000001407 0.000000181 -0.000005946 -0.000001575 0.000000164 -0.000006189 -0.000016213 0.000001426 0.000006325 0.000000337 0.000001814 0.000001454 0.000001400 -0.000002064 0.000002262 0.000015911 0.000001109 0.000006009 0.000014568 -0.000011524 0.000001457 -0.000000246 -0.000000944 -0.000008771 0.000000331 -0.000001044 -0.000008798 -0.000014485 -0.000011607 0.000001438 0.000004148 0.000003575 0.000014206 0.000010788 -0.000006461 -0.000000908 0.000004275 0.000003533 0.000016861 -0.000004149 0.000003587 0.000014165 -0.000004284 0.000003470 0.000016848 -0.000010784 -0.000006461 -0.000000885 324.24759999999975 AuxInfo=1/0/N:25,26,13,14,11,12,15,17,16,18,19,21,20,22,9,10,23,24,5,6,7,8,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:44OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s7;s8;s5;s6;s11;s12s13;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000228385 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,13,14,11,12,15,17,16,18,19,21,20,22,9,10,23,24,5,6,7,8,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:44OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s7;s8;s5;s6;s11;s12s13;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5904.inp" -scrdir="/scratch/" chk=000228385-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 000228385 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000426 0.000094 0.014905 0.005092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.460420e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.2720933252 296 696 296 90 90 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,13,14,11,12,15,17,16,18,19,21,20,22,9,10,23,24,5,6,7,8,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:44OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s7;s8;s5;s6;s11;s12s13;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.030456 0.000000 6.403997 7.773961 0.000000 7.773928 6.404026 1.384335 0.000000 6.669798 8.048706 2.457265 2.835612 0.000000 8.048731 6.669753 2.835605 2.457263 1.446565 0.000000 5.730855 8.475045 1.366214 2.390173 1.452209 2.475516 0.000000 8.475031 5.730849 2.390169 1.366215 2.475517 1.452204 2.778499 0.000000 4.245853 9.906000 2.400341 3.696614 2.595119 3.872107 1.485681 4.250881 0.000000 9.905985 4.245850 3.696621 2.400351 3.872099 2.595097 4.250884 1.485678 5.709111 0.000000 6.569612 9.107605 3.768093 4.257283 1.432256 2.480679 2.540505 3.786009 3.087568 5.071852 0.000000 9.107667 6.569483 4.257278 3.768085 2.480685 1.432254 3.786015 2.540487 5.071876 3.087506 2.835979 0.000000 7.820723 9.010135 4.901575 5.099099 2.459962 2.848786 3.808190 4.297327 4.484278 5.315539 1.398098 2.449801 0.000000 9.010250 7.820573 5.099101 4.901572 2.848795 2.459958 4.297341 3.808174 5.315586 4.484218 2.449804 1.398098 1.426969 0.000000 3.757586 10.620121 2.847038 4.223834 3.790255 4.953664 2.509243 5.082883 1.419356 6.493312 4.318920 6.212623 5.703361 6.524056 0.000000 10.729996 3.682586 4.827280 3.644300 4.529844 3.169739 5.159373 2.550400 6.584978 1.425358 5.530531 3.171110 5.506303 4.470900 7.540627 0.000000 3.682586 10.729975 3.644261 4.827240 3.169816 4.529881 2.550413 5.159358 1.425360 6.584959 3.171312 5.530604 4.471095 5.506439 2.439516 7.239334 0.000000 10.620080 3.757585 4.223824 2.847029 4.953669 3.790261 5.082881 2.509246 6.493303 1.419356 6.212617 4.318915 6.524044 5.703353 7.032351 2.439517 7.540590 0.000000 2.497486 11.984878 4.219024 5.599720 5.006917 6.263810 3.814779 6.462368 2.467556 7.873871 5.297383 7.472268 6.669030 7.645272 1.408924 8.881878 2.827198 8.417385 0.000000 12.075816 2.382644 6.063788 4.789733 5.926998 4.547492 6.516708 3.835797 7.943462 2.463934 6.907904 4.403484 6.789424 5.642902 8.842655 1.404590 8.618900 2.819055 10.190779 0.000000 2.382645 12.075793 4.789692 6.063744 4.547561 5.927033 3.835807 6.516691 2.463937 7.943440 4.403675 6.907981 5.643105 6.789569 2.819054 8.618904 1.404590 8.842609 2.455877 9.988846 0.000000 11.984845 2.497485 5.599726 4.219030 6.263808 5.006909 6.462373 3.814781 7.873870 2.467556 7.472248 5.297344 7.645232 6.668984 8.417399 2.827200 8.881844 1.408925 9.792944 2.455878 10.190737 0.000000 1.400856 12.660558 5.025787 6.393752 5.313051 6.674748 4.332889 7.080107 2.848205 8.516858 5.329766 7.772318 6.640793 7.759042 2.442124 9.362991 2.443938 9.236911 1.418774 10.711251 1.418125 10.607618 0.000000 12.660554 1.400856 6.393781 5.025813 6.674728 5.313011 7.080118 4.332884 8.516870 2.848203 7.772266 5.329651 7.758944 6.640664 9.236945 2.443939 9.362970 2.442125 10.607642 1.418125 10.711227 1.418774 11.284543 0.000000 1.466005 14.799001 7.073075 8.451345 7.675563 9.015150 6.602642 9.302713 5.152464 10.714025 7.685454 10.143971 8.972268 10.127062 4.298797 11.655762 4.895105 11.277164 2.890880 12.972145 3.726124 12.638078 2.452635 13.432590 0.000000 14.798979 1.466005 8.451367 7.073093 9.015136 7.675535 9.302723 6.602639 10.714032 5.152461 10.143928 7.685371 10.126980 8.972167 11.277196 4.895105 11.655728 4.298797 12.638097 3.726124 12.972105 2.890878 13.432577 2.452634 15.456442 0.000000 5.679106 10.132186 4.119152 4.890250 2.185727 3.469412 2.779724 4.655148 2.762143 6.023262 1.093145 3.927727 2.162519 3.440580 3.900294 6.552255 2.569683 7.106571 4.650743 7.942753 3.600105 8.412723 4.523701 8.780269 6.819705 11.138842 0.000000 10.132232 5.678925 4.890240 4.119137 3.469417 2.185724 4.655150 2.779698 6.023279 2.762052 3.927729 1.093146 3.440582 2.162523 7.106578 2.569377 6.552303 3.900284 8.412741 3.599820 7.942807 4.650687 8.780308 4.523535 11.138877 6.819590 5.018400 0.000000 8.016856 9.977348 5.875745 6.164846 3.452304 3.944088 4.699687 5.391993 5.145263 6.389752 2.164270 3.437337 1.095462 2.188202 6.323604 6.513966 4.922411 7.594144 7.135146 7.757024 5.920868 8.691053 6.956257 8.761451 9.202874 11.115606 2.491312 4.338860 0.000000 9.977479 8.016661 6.164848 5.875741 3.944096 3.452301 5.392008 4.699670 6.389801 5.145193 3.437340 2.164271 2.188203 1.095461 7.594160 4.922175 6.514109 6.323593 8.691099 5.920609 7.757183 7.135088 8.761561 6.956093 11.115702 9.202742 4.338858 2.491318 2.514556 0.000000 4.664235 10.187403 2.550176 3.820575 4.013564 4.956400 2.687782 4.844421 2.163256 6.169074 4.755566 6.260651 6.086260 6.736859 1.094000 7.352373 3.425362 6.504674 2.176424 8.585359 3.912699 7.873401 3.437860 8.820042 4.966482 10.725246 4.514495 7.051269 6.796637 7.803557 0.000000 10.410787 4.540422 4.949943 3.980208 4.210801 2.946463 5.013403 2.784413 6.364390 2.188949 5.036157 2.760775 4.905162 3.890235 7.470224 1.095219 6.818051 3.436931 8.754337 2.158385 8.194194 3.921414 9.074876 3.429532 11.441398 5.849443 6.059289 2.306811 5.858307 4.311548 7.440720 0.000000 4.540418 10.410736 3.980154 4.949885 2.946585 4.210861 2.784432 5.013383 2.188951 6.364359 2.761096 5.036269 3.890544 4.905371 3.436930 6.818032 1.095218 7.470174 3.921410 8.194165 2.158381 8.754283 3.429529 9.074830 5.849439 11.441335 2.307279 6.059362 4.311917 5.858522 4.334906 6.255573 0.000000 10.187338 4.664234 3.820537 2.550136 4.956425 4.013602 4.844413 2.687794 6.169052 2.163258 6.260677 4.755626 6.736898 6.086320 6.504655 3.425364 7.352325 1.094000 7.873362 3.912700 8.585296 2.176424 8.819986 3.437860 10.725184 4.966481 7.051283 4.514569 7.803596 6.796707 5.846384 4.334907 7.440664 0.000000 2.790512 12.592517 4.868374 6.211150 5.921839 7.114370 4.675412 7.191643 3.449812 8.559002 6.265297 8.350566 7.626627 8.573271 2.166601 9.652755 3.921079 8.959357 1.094001 10.921833 3.454951 10.317012 2.194606 11.229007 2.589427 13.145891 5.630714 9.254037 8.091884 9.617814 2.497509 9.611505 5.015214 8.310702 0.000000 12.776370 2.561938 6.965261 5.749480 6.616915 5.256453 7.308072 4.730908 8.702773 3.462224 7.476882 4.922933 7.222597 6.019251 9.686939 2.184118 9.252497 3.912701 11.007870 1.094085 10.617813 3.437922 11.432680 2.167132 13.740179 4.024519 8.523503 4.075674 8.118923 6.151227 9.505089 2.503689 8.724753 5.006214 11.786602 0.000000 2.561938 12.776325 5.749428 6.965201 5.256540 6.616961 4.730920 7.308048 3.462226 8.702740 4.923174 7.476981 6.019519 7.222788 3.912699 9.252489 2.184118 9.686878 3.437920 10.617797 1.094084 11.007808 2.167131 11.432636 4.024518 13.740112 4.076029 8.523572 6.151577 8.119133 5.006212 8.724774 2.503684 9.505013 4.349420 11.166532 0.000000 12.592467 2.790513 6.211145 4.868369 7.114375 5.921844 7.191644 4.675415 8.558994 3.449811 8.350558 6.265290 8.573254 7.626614 8.959363 3.921080 9.652711 2.166601 10.317000 3.454952 10.921776 1.094000 11.228967 2.194607 13.145853 2.589427 9.254027 5.630703 9.617791 8.091867 8.310735 5.015218 9.611440 2.497508 10.746899 4.349423 11.786523 0.000000 2.133604 14.844972 7.072290 8.444616 7.648889 8.986489 6.608287 9.295652 5.210966 10.722565 7.618340 10.082808 8.879097 10.039347 4.232458 11.735894 5.135509 11.228862 2.883351 13.057809 4.105448 12.607606 2.782682 13.465724 1.107229 15.459036 6.739425 11.073140 9.085317 11.010119 4.773211 11.572054 6.138981 10.616694 2.387496 13.868951 4.536567 13.077160 0.000000 2.048875 15.819368 8.120599 9.498492 8.620544 9.984102 7.600988 10.319972 6.130772 11.734896 8.540478 11.075852 9.784838 10.989445 5.364413 12.634170 5.715289 12.333040 3.962777 13.957444 4.431002 13.691004 3.327400 14.455811 1.099713 16.500643 7.626078 12.089871 9.937197 11.951812 6.062342 12.374034 6.588699 11.801699 3.683365 14.696086 4.488293 14.213955 1.804884 0.000000 2.133556 14.484799 6.849432 8.195522 7.786471 9.043857 6.578886 9.161292 5.196801 10.513199 7.993893 10.265993 9.338171 10.396007 4.214899 11.492463 5.115573 10.983793 2.870451 12.760024 4.084943 12.308686 2.770526 13.143894 1.107048 15.077920 7.230348 11.211305 9.683928 11.426486 4.747641 11.347069 6.102427 10.395574 2.379873 13.552516 4.506638 12.762579 1.809864 1.804962 0.000000 14.844928 2.133603 8.444603 7.072281 8.986478 7.648880 9.295644 6.608285 10.722551 5.210965 10.082774 7.618309 10.039296 8.879050 11.228850 5.135509 11.735863 4.232455 12.607581 4.105447 13.057767 2.883347 13.465687 2.782682 15.458994 1.107229 11.073100 6.739389 11.010056 9.085258 10.616693 6.138980 11.572016 4.773207 13.077139 4.536566 13.868897 2.387491 15.382271 16.523259 15.109856 0.000000 14.484777 2.133555 8.195562 6.849463 9.043851 7.786445 9.161315 6.578885 10.513216 5.196796 10.265963 7.993809 10.395935 9.338074 10.983855 5.115573 11.492414 4.214899 12.308730 4.084943 12.759968 2.870451 13.143883 2.770525 15.077935 1.107048 11.211289 7.230227 11.426404 9.683800 10.395687 6.102435 11.346972 4.747642 12.762655 4.506641 13.552419 2.379877 15.109930 16.118801 14.629391 1.809864 0.000000 15.819356 2.048876 9.498521 8.120623 9.984084 8.620509 10.319986 7.600984 11.734908 6.130770 11.075799 8.540376 10.989345 9.784713 12.333081 5.715289 12.634140 5.364413 13.691034 4.431002 13.957409 3.962776 14.455806 3.327399 16.500656 1.099713 12.089829 7.625939 11.951695 9.937032 11.801770 6.588703 12.373972 6.062341 14.214006 4.488294 14.696023 3.683366 16.523309 17.537158 16.118806 1.804883 1.804963 0.000000 C22H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,13,14,11,12,15,17,16,18,19,21,20,22,9,10,23,24,5,6,7,8,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:44OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s7;s8;s5;s6;s11;s12s13;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5051943 0.0770937 0.0689700 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 14348 LenP2D= 44643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.86D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 272 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1107.30272254872 -1107.40379985215 -0.101077303430 -1107.50726007502 -0.103460222863 -1107.50649851498 0.000761560042 -1107.57504369914 -0.068545184166 -1107.58631171138 -0.011268012241 -1107.58688122271 -0.000569511327 -1107.58711791644 -0.000236693732 -1107.58712112737 -0.000003210929 -1107.58703493647 0.000086190902 -1107.58704819679 -0.000013260318 -1107.58704566205 0.000002534738 -1107.58704867337 -0.000003011326 -1107.58704874786 -0.000000074490 -1107.58704875010 -0.000000002240 -1107.58704875014 -0.000000000034 -1107.58704875024 -0.000000000106 -1107.58704875031 -0.000000000070 -1107.58704875 18 1.102094505655e+03 -6.622920097424e+03 2.390966449693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 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= 650000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.62D+03 3.15D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 3.23D+02 4.32D+00. 132 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.45D+00 9.57D-02. 132 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.13D-03 2.66D-03. 99 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 2.08D-07 2.97D-05. 17 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.80D-11 2.98D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 4.89D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 647 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 535.007 0.000 263.735 0.001 22.333 143.428 924.459 0.004 578.440 0.005 83.021 267.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5995.700S Sat Jan 6 19:51:56 2018 -18.79724 -18.79724 -14.01820 -14.01816 -9.96910 -9.96910 -9.95394 -9.95394 -9.94906 -9.94904 -9.93562 -9.93539 -9.92289 -9.92262 -9.92051 -9.92049 -9.91483 -9.91482 -9.91192 -9.91192 -9.90888 -9.90888 -9.90699 -9.90699 -9.90603 -9.90603 -0.97265 -0.97265 -0.91817 -0.79641 -0.79357 -0.77937 -0.75660 -0.71899 -0.69445 -0.69360 -0.68314 -0.68105 -0.67905 -0.64569 -0.63188 -0.59522 -0.59041 -0.56277 -0.55687 -0.55069 -0.53786 -0.52109 -0.48913 -0.48541 -0.48251 -0.47199 -0.45477 -0.44127 -0.43091 -0.42731 -0.41607 -0.41606 -0.41145 -0.40587 -0.40389 -0.39692 -0.39189 -0.38385 -0.37795 -0.37783 -0.37208 -0.36361 -0.34692 -0.34584 -0.34139 -0.33966 -0.33387 -0.32722 -0.31863 -0.31658 -0.30649 -0.29855 -0.28264 -0.28209 -0.28003 -0.26388 -0.25044 -0.24427 -0.23157 -0.23007 -0.22514 -0.19969 -0.18365 -0.17411 -0.09519 -0.07257 -0.04860 -0.03972 -0.03931 -0.03340 0.00741 0.02340 0.04088 0.04091 0.08790 0.08809 0.08939 0.09324 0.09423 0.10046 0.10542 0.11496 0.12012 0.12797 0.13854 0.14307 0.14636 0.15266 0.15323 0.15853 0.15954 0.16568 0.16588 0.16773 0.16903 0.18274 0.18305 0.18812 0.19059 0.19572 0.20181 0.20339 0.20920 0.21066 0.21725 0.22214 0.22749 0.22866 0.22867 0.24322 0.24730 0.25618 0.26110 0.27119 0.27892 0.28399 0.28711 0.29201 0.29552 0.29623 0.29746 0.30382 0.30618 0.31130 0.32526 0.33160 0.33669 0.33997 0.34367 0.34598 0.35372 0.35611 0.35842 0.36375 0.36781 0.37219 0.37965 0.37979 0.38227 0.38712 0.39301 0.39600 0.40096 0.40458 0.40671 0.40801 0.41431 0.42040 0.42172 0.42579 0.43043 0.43234 0.43247 0.43689 0.44454 0.44703 0.46149 0.46640 0.47533 0.47942 0.49338 0.50231 0.50969 0.52290 0.52779 0.53136 0.54534 0.54909 0.55725 0.57123 0.58420 0.58687 0.59113 0.60152 0.61165 0.61957 0.63022 0.63072 0.64273 0.65034 0.65942 0.66622 0.67072 0.69268 0.70772 0.70846 0.72010 0.72343 0.74721 0.75904 0.77800 0.78676 0.78767 0.79002 0.81159 0.85176 0.85338 0.86362 0.86718 0.88307 0.90383 0.90940 0.92137 0.92325 0.94180 0.95423 0.96581 0.97452 0.97982 0.98884 1.01294 1.01444 1.02254 1.04317 1.04546 1.04684 1.05494 1.07109 1.07620 1.08420 1.10314 1.11382 1.12798 1.13179 1.15091 1.16373 1.18295 1.18813 1.20538 1.24881 1.26423 1.26671 1.28388 1.30202 1.31911 1.36278 1.39311 1.39875 1.48101 1.48157 1.49369 1.55690 1.77924 1.78588 22.25137 22.39068 22.42285 22.50686 22.50887 22.51095 22.54762 22.56278 22.56462 22.57338 22.57626 22.62147 22.63380 22.66800 22.70293 22.71338 22.72063 22.72726 22.74565 22.78387 22.78581 22.79012 31.48493 31.59075 41.55296 41.55451 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.262910 -0.262909 -0.115365 -0.115370 0.207556 0.207555 -0.068584 -0.068581 0.350923 0.350934 -0.378454 -0.378460 -0.251985 -0.252003 -0.380354 -0.382455 -0.382440 -0.380358 -0.360506 -0.368173 -0.368157 -0.360506 0.317658 0.317660 -0.537584 -0.537584 0.274005 0.274015 0.233964 0.233965 0.270194 0.264047 0.264032 0.270201 0.241924 0.252173 0.252173 0.241925 0.222705 0.246097 0.225115 0.222706 0.225115 0.246097 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 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.262910 -0.262909 -0.115365 -0.115370 0.207556 0.207555 -0.068584 -0.068581 0.350923 0.350934 -0.104448 -0.104445 -0.018021 -0.018038 -0.110160 -0.118409 -0.118407 -0.110157 -0.118583 -0.116000 -0.115984 -0.118581 0.317658 0.317660 0.156332 0.156333 0.00000 5.50290270e-05 5.50793078e-01 -6.64144847e-01 5.35006721e+02 -2.38771067e-04 2.63734728e+02 1.48958058e-03 2.23330638e+01 1.43428437e+02 -3.9143 -0.0008 0.0002 0.0013 1.0245 3.8433 22.0523 36.3303 39.9241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7910 36.2910 39.9096 62.4171 75.2483 80.8925 92.5306 108.8188 142.2966 159.8644 168.0485 188.1641 191.1454 217.6774 220.7737 230.9387 255.8828 296.7252 306.8191 334.6476 361.4934 415.3090 415.3475 421.6028 430.5605 437.1375 456.5974 469.1093 506.4035 510.8459 520.2694 547.5030 558.5060 576.0049 620.0934 624.8652 642.9699 654.4252 667.2398 674.4364 733.8426 734.6240 766.0457 775.3073 785.3293 786.3832 800.3922 819.8528 820.9056 838.2944 841.3416 893.1749 909.4206 951.4368 951.7643 963.0104 967.3870 971.2044 984.3507 985.8566 987.8328 1002.3928 1004.9539 1006.7780 1011.4650 1042.2540 1112.3447 1112.3978 1112.4612 1114.6696 1119.4969 1157.2931 1157.3980 1166.0305 1174.1082 1178.9336 1181.0507 1208.0403 1229.1730 1233.9308 1237.8531 1260.0373 1301.9627 1303.5149 1336.1683 1346.1501 1372.0353 1375.8864 1386.0495 1410.1118 1422.8382 1423.7694 1437.7301 1437.7820 1467.2144 1467.2226 1470.7981 1472.2302 1473.0854 1479.2218 1505.8705 1507.3851 1554.2010 1571.8301 1572.9019 1613.3418 1618.7733 1618.9750 2962.8800 2963.0559 3052.2738 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