Gaussian 09 GINC-KIMIK2069 CBGUSER 000211326 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:20,21,18,16,17,19,12,13,14,22,10,11,15,7,8,9,6,5,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:42OOO1NN2CC3C3C3CCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s1s3s6;s4;s1s10;s7;s7;s8;s5s8;s12;s13;s16s17;s14;s4;s4;s5s19;s10;s10;s11;s11;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20446.inp" -scrdir="/scratch/" chk=000211326.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 20 21 21 21 22 9 11 6 31 9 10 20 21 15 22 7 8 9 12 13 14 15 11 23 24 25 26 16 27 17 28 19 29 30 18 32 18 33 34 22 35 36 37 38 39 40 41 42 1.3643 1.4647 1.4361 0.9943 1.2093 1.4983 1.493 1.4918 1.3561 1.36 1.5187 1.5157 1.5533 1.4025 1.4009 1.4016 1.4092 1.5326 1.1122 1.1146 1.1057 1.1042 1.3964 1.0919 1.3981 1.0934 1.3969 1.0938 1.1021 1.3994 1.0885 1.3978 1.0886 1.0886 1.4038 1.0869 1.1027 1.1047 1.0983 1.1017 1.0979 1.1076 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 10 10 20 15 2 2 2 7 7 8 6 6 12 6 6 14 1 1 3 4 4 4 11 11 23 1 1 1 10 10 25 7 7 16 7 7 17 8 8 19 5 5 8 12 12 18 13 13 18 16 16 17 14 14 22 4 4 4 36 36 37 4 4 4 39 39 40 5 5 19 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 22 22 22 11 31 20 21 21 22 7 8 9 8 9 9 12 13 13 14 15 15 3 6 6 11 23 24 23 24 24 10 25 26 25 26 26 16 27 27 17 28 28 19 29 29 8 30 30 18 32 32 18 33 33 17 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 42 42 117.2564 110.8465 110.2781 111.4495 110.8485 118.1723 106.2063 108.8605 105.3417 111.8753 112.8117 111.3264 119.9918 119.9812 120.0184 119.2137 122.2947 118.4705 124.0041 112.4422 123.5381 110.3244 113.7769 108.0992 108.9594 108.9529 106.5686 108.4813 109.5278 102.0427 113.2312 112.2758 110.6484 119.8621 120.0166 120.1174 119.8638 119.7047 120.4312 119.3455 119.6282 121.0263 122.6338 116.2254 121.1362 120.157 119.8327 120.0103 120.1523 119.7554 120.0924 119.9462 119.9903 120.0635 118.71 120.6914 120.5982 108.8884 109.0707 115.1895 106.1016 108.3062 108.9005 109.3407 115.2439 108.3351 108.2787 106.1957 109.0726 122.6672 115.9543 121.3785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 31 31 31 20 20 20 21 21 21 10 10 10 21 21 21 10 10 10 20 20 20 22 22 15 15 2 2 8 8 9 9 2 2 7 7 9 9 2 2 7 7 8 8 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 4 4 4 23 23 23 24 24 24 7 7 27 27 7 7 28 28 8 8 29 29 12 12 32 32 13 13 33 33 14 14 35 35 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 9 9 11 11 11 6 6 6 10 10 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 22 22 22 22 3 6 10 25 26 7 8 9 11 23 24 11 23 24 36 37 38 36 37 38 39 40 41 39 40 41 8 30 19 42 12 13 12 13 12 13 14 15 14 15 14 15 1 3 1 3 1 3 16 27 16 27 17 28 17 28 19 29 19 29 5 30 5 30 1 25 26 1 25 26 1 25 26 18 32 18 32 18 33 18 33 22 35 22 35 17 34 17 34 16 34 16 34 5 42 5 42 -10.1427 171.2521 -99.024 25.0189 142.2922 155.377 -84.0053 35.4824 -164.4524 72.7421 -45.4109 71.9875 -50.8181 -168.9711 178.8946 63.5265 -59.2494 -57.197 -172.5652 64.6589 176.4418 54.2343 -68.2347 53.2062 -69.0013 168.5297 0.1174 -179.1063 0.0151 -179.9517 -176.7077 4.3582 64.6424 -114.2917 -61.8006 119.2653 -28.4729 153.2247 88.59 -89.7123 -144.1633 37.5344 166.5361 -12.0766 51.1092 -127.5035 -75.6266 105.7607 -178.7894 1.9315 0.1443 -179.1348 178.8354 -1.3614 -0.0985 179.7048 -178.5313 1.5494 -0.1638 179.917 178.2718 -2.5419 -0.0427 179.1437 60.7919 -61.0115 172.794 -173.6272 64.5694 -61.6251 -57.7288 -179.5322 54.2733 -0.0325 179.9484 179.2459 -0.7732 -0.0594 179.9359 -179.8612 0.1341 0.2869 -179.9181 -179.795 -0.0001 -0.125 179.9386 179.8941 -0.0423 0.1711 -179.8925 -179.8241 0.1122 -0.218 179.747 179.9868 -0.0482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 13410 LenP2D= 42742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.45D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00354 0.00407 0.00458 0.00494 0.00655 0.00933 0.01026 0.01458 0.01531 0.01567 0.01824 0.01968 0.02032 0.02076 0.02096 0.02100 0.02104 0.02111 0.02113 0.02118 0.02122 0.02126 0.02152 0.02192 0.02297 0.03318 0.04147 0.04775 0.05121 0.05498 0.05748 0.06222 0.06818 0.06931 0.07229 0.07326 0.07590 0.08775 0.09248 0.10588 0.11609 0.12848 0.13868 0.15512 0.15618 0.15798 0.15823 0.15971 0.15992 0.15995 0.16003 0.16003 0.16013 0.16036 0.16064 0.16082 0.16157 0.16415 0.16636 0.17367 0.18274 0.19253 0.19769 0.21832 0.21974 0.22009 0.22478 0.23091 0.23347 0.23966 0.24223 0.25162 0.26459 0.27297 0.27726 0.29336 0.29827 0.30917 0.31546 0.32154 0.32386 0.32533 0.33047 0.33110 0.33165 0.33284 0.33434 0.33481 0.33777 0.33851 0.33930 0.34131 0.34162 0.34379 0.34621 0.34787 0.34976 0.34977 0.35041 0.35196 0.35606 0.36288 0.39282 0.41733 0.41766 0.42264 0.43301 0.43925 0.44881 0.45426 0.45686 0.45940 0.46285 0.47876 0.49241 0.51585 0.52235 0.54676 0.85857 RFO step: Lambda=-1.33045430D-07. 1 2 0.00144721 0.00000099 0.00000045 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.58994 2.82535 2.77679 1.89104 2.37680 2.78942 2.80015 2.79522 2.58376 2.58231 2.92725 2.90582 2.94495 2.68019 2.67178 2.67381 2.68003 2.89982 2.12230 2.08920 2.08399 2.08275 2.66669 2.06907 2.67232 2.06648 2.66646 2.06924 2.07767 2.67479 2.07103 2.67015 2.07100 2.07099 2.67061 2.06857 2.08567 2.08649 2.11278 2.08550 2.11449 2.08411 2.07167 2.05512 1.86321 1.95655 1.98424 1.96482 2.04960 1.91488 1.87320 1.85662 1.97065 1.88743 1.95754 2.10773 2.09099 2.08447 2.09676 2.12504 2.05776 2.18327 1.97959 2.11967 1.98415 1.96464 1.88672 1.86869 1.88857 1.86636 1.90665 1.89762 1.82711 1.97502 1.92901 1.92225 2.09859 2.08958 2.09500 2.09862 2.06933 2.11507 2.08095 2.09642 2.10580 2.15726 2.01434 2.11146 2.09913 2.08921 2.09485 2.09951 2.08793 2.09573 2.08603 2.09804 2.09912 2.07275 2.11201 2.09842 1.90773 1.91805 1.97663 1.87496 1.88612 1.89742 1.90393 1.96999 1.92665 1.88718 1.87119 1.90193 2.14794 2.02273 2.11251 -0.12462 3.05562 -1.77715 0.38585 2.43985 1.97805 -2.15799 -0.05956 -2.80769 1.34687 -0.71060 1.22230 -0.90633 -2.96380 3.07812 1.02453 -1.10121 -0.94176 -2.99536 1.16209 -3.13408 1.05090 -1.08231 0.90011 -1.19809 2.95188 0.01408 3.13858 -0.00253 3.13863 3.00085 -0.14199 0.91234 -2.23050 -1.26419 1.87616 -1.41892 1.62933 0.69344 -2.54149 2.83123 -0.40371 -3.04548 0.13317 1.18183 -1.92270 -1.00249 2.17617 3.13320 -0.00186 -0.00715 3.14097 -3.13309 0.02781 0.00727 -3.11501 3.05689 -0.08151 0.00510 -3.13330 -3.06572 0.09387 -0.01547 -3.13906 1.14109 -0.97558 -3.14072 -2.96113 1.20539 -0.95975 -0.95496 -3.07163 1.04642 0.00181 -3.14144 3.13685 -0.00640 -0.00205 -3.13921 3.11972 -0.01744 0.00536 -3.13641 -3.13944 0.00197 0.00344 -3.14157 -3.13648 0.00169 -0.00333 -3.14150 3.13381 -0.00436 -0.00699 3.13505 3.13478 -0.00637 -0.00004 -0.00003 -0.00005 -0.00004 -0.00005 -0.00006 -0.00002 0.00001 0.00002 -0.00005 0.00007 0.00000 0.00000 -0.00001 0.00003 0.00007 -0.00005 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00004 0.00006 -0.00006 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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0.00001 0.00016 0.00003 -0.00004 -0.00007 -0.00002 -0.00009 0.00003 -0.00010 -0.00005 0.00002 -0.00001 0.00010 -0.00003 0.00000 0.00003 0.00003 -0.00006 0.00003 0.00000 -0.00005 0.00005 0.00003 0.00005 -0.00009 0.00004 -0.00001 -0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00004 0.00008 -0.00003 -0.00005 -0.00003 0.00001 -0.00003 0.00011 -0.00002 -0.00006 -0.00002 -0.00003 0.00007 -0.00004 -0.00067 -0.00051 0.00125 0.00124 0.00128 -0.00196 -0.00181 -0.00191 0.00042 0.00036 0.00048 0.00016 0.00010 0.00021 0.00003 0.00006 0.00000 0.00026 0.00029 0.00023 -0.00033 -0.00029 -0.00033 -0.00052 -0.00049 -0.00052 0.00052 -0.00025 0.00000 -0.00034 0.00163 0.00194 0.00156 0.00187 0.00159 0.00190 -0.00177 -0.00167 -0.00148 -0.00139 -0.00159 -0.00149 0.00103 0.00118 0.00083 0.00098 0.00084 0.00099 0.00024 0.00016 -0.00008 -0.00016 -0.00022 -0.00018 0.00009 0.00013 0.00044 0.00024 0.00037 0.00017 -0.00081 0.00000 -0.00070 0.00011 -0.00031 -0.00022 -0.00036 -0.00021 -0.00012 -0.00025 -0.00035 -0.00026 -0.00040 0.00000 0.00006 0.00008 0.00013 -0.00002 0.00002 -0.00006 -0.00002 0.00010 -0.00004 0.00030 0.00016 0.00007 0.00002 0.00001 -0.00003 -0.00006 -0.00001 -0.00010 -0.00005 -0.00030 0.00006 -0.00016 0.00019 0.00000 0.00001 0.00000 -0.00010 -0.00006 -0.00024 -0.00006 0.00004 0.00005 -0.00013 0.00025 0.00002 -0.00006 0.00001 0.00004 0.00021 -0.00017 0.00016 0.00011 0.00002 0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00008 -0.00003 -0.00010 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00009 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00010 -0.00008 0.00009 0.00005 0.00020 0.00002 -0.00010 0.00014 -0.00009 0.00009 0.00012 -0.00017 0.00024 -0.00023 -0.00001 0.00000 0.00007 -0.00006 -0.00003 -0.00010 0.00013 0.00017 0.00009 0.00006 -0.00022 -0.00001 -0.00010 0.00010 -0.00011 0.00001 -0.00007 -0.00002 0.00010 -0.00007 -0.00001 0.00008 0.00006 -0.00014 0.00008 0.00001 -0.00006 0.00006 0.00005 0.00011 -0.00016 0.00007 -0.00004 -0.00003 -0.00005 0.00000 0.00006 0.00001 -0.00006 0.00006 -0.00001 0.00007 -0.00006 -0.00006 0.00008 0.00008 0.00001 -0.00005 -0.00006 0.00001 -0.00001 0.00004 -0.00006 -0.00001 0.00002 -0.00001 0.00006 -0.00005 -0.00070 -0.00063 0.00173 0.00163 0.00170 0.00083 0.00097 0.00079 -0.00015 -0.00005 -0.00002 -0.00055 -0.00045 -0.00042 0.00018 0.00016 0.00013 0.00050 0.00048 0.00045 -0.00038 -0.00030 -0.00036 -0.00072 -0.00065 -0.00070 0.00040 -0.00001 0.00008 -0.00012 0.00148 0.00172 0.00131 0.00155 0.00138 0.00162 -0.00056 -0.00049 -0.00053 -0.00046 -0.00044 -0.00037 -0.00061 -0.00053 -0.00050 -0.00043 -0.00058 -0.00051 0.00026 0.00019 0.00003 -0.00005 -0.00027 -0.00039 -0.00004 -0.00016 0.00049 0.00032 0.00042 0.00025 -0.00071 -0.00029 -0.00065 -0.00022 -0.00009 0.00004 -0.00003 -0.00002 0.00010 0.00003 -0.00026 -0.00013 -0.00020 0.00001 0.00004 0.00008 0.00011 0.00002 0.00001 0.00013 0.00012 0.00001 0.00001 0.00018 0.00018 -0.00003 -0.00006 -0.00006 -0.00009 0.00002 0.00004 0.00003 0.00005 -0.00028 -0.00007 -0.00028 -0.00007 2.58994 2.82536 2.77679 1.89094 2.37674 2.78917 2.80009 2.79526 2.58382 2.58218 2.92751 2.90584 2.94488 2.68020 2.67183 2.67401 2.67987 2.89998 2.12241 2.08922 2.08400 2.08271 2.66669 2.06905 2.67231 2.06645 2.66638 2.06921 2.07757 2.67478 2.07103 2.67013 2.07099 2.07099 2.67070 2.06857 2.08567 2.08651 2.11276 2.08549 2.11447 2.08411 2.07168 2.05503 1.86313 1.95664 1.98429 1.96502 2.04962 1.91478 1.87335 1.85653 1.97074 1.88755 1.95736 2.10797 2.09076 2.08446 2.09676 2.12511 2.05770 2.18324 1.97949 2.11980 1.98432 1.96473 1.88678 1.86847 1.88857 1.86626 1.90675 1.89750 1.82712 1.97495 1.92899 1.92235 2.09852 2.08957 2.09508 2.09867 2.06920 2.11516 2.08096 2.09636 2.10586 2.15731 2.01445 2.11130 2.09920 2.08917 2.09482 2.09946 2.08792 2.09579 2.08603 2.09797 2.09918 2.07275 2.11208 2.09836 1.90767 1.91813 1.97671 1.87497 1.88607 1.89736 1.90394 1.96998 1.92669 1.88711 1.87118 1.90195 2.14793 2.02280 2.11246 -0.12532 3.05499 -1.77543 0.38748 2.44155 1.97888 -2.15702 -0.05877 -2.80784 1.34681 -0.71062 1.22174 -0.90678 -2.96422 3.07831 1.02469 -1.10109 -0.94126 -2.99488 1.16254 -3.13446 1.05060 -1.08267 0.89939 -1.19874 2.95118 0.01448 3.13857 -0.00245 3.13851 3.00233 -0.14027 0.91365 -2.22895 -1.26280 1.87778 -1.41947 1.62884 0.69291 -2.54196 2.83080 -0.40407 -3.04609 0.13264 1.18133 -1.92313 -1.00307 2.17566 3.13346 -0.00168 -0.00713 3.14092 -3.13336 0.02742 0.00723 -3.11517 3.05738 -0.08119 0.00551 -3.13305 -3.06643 0.09359 -0.01611 -3.13928 1.14100 -0.97555 -3.14075 -2.96115 1.20548 -0.95972 -0.95522 -3.07176 1.04621 0.00182 -3.14140 3.13694 -0.00629 -0.00204 -3.13920 3.11985 -0.01731 0.00538 -3.13639 -3.13926 0.00215 0.00341 3.14156 -3.13655 0.00160 -0.00330 -3.14145 3.13384 -0.00431 -0.00727 3.13498 3.13450 -0.00643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000018 0.005877 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.048557e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 20 21 21 21 22 9 11 6 31 9 10 20 21 15 22 7 8 9 12 13 14 15 11 23 24 25 26 16 27 17 28 19 29 30 18 32 18 33 34 22 35 36 37 38 39 40 41 42 1.3705 1.4951 1.4694 1.0007 1.2577 1.4761 1.4818 1.4792 1.3673 1.3665 1.549 1.5377 1.5584 1.4183 1.4138 1.4149 1.4182 1.5345 1.1231 1.1056 1.1028 1.1021 1.4112 1.0949 1.4141 1.0935 1.411 1.095 1.0995 1.4154 1.0959 1.413 1.0959 1.0959 1.4132 1.0946 1.1037 1.1041 1.118 1.1036 1.1189 1.1029 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 6 10 10 20 15 2 2 2 7 7 8 6 6 12 6 6 14 1 1 3 4 4 4 11 11 23 1 1 1 10 10 25 7 7 16 7 7 17 8 8 19 5 5 8 12 12 18 13 13 18 16 16 17 14 14 22 4 4 4 36 36 37 4 4 4 39 39 40 5 5 19 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 22 22 22 11 31 20 21 21 22 7 8 9 8 9 9 12 13 13 14 15 15 3 6 6 11 23 24 23 24 24 10 25 26 25 26 26 16 27 27 17 28 28 19 29 29 8 30 30 18 32 32 18 33 33 17 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 42 42 117.75 106.7541 112.1022 113.6886 112.5762 117.4333 109.7145 107.3266 106.3765 112.9098 108.1416 112.1586 120.7638 119.8049 119.4312 120.1355 121.7559 117.9009 125.0921 113.4219 121.4484 113.6835 112.5656 108.1013 107.0681 108.2073 106.9346 109.2428 108.7255 104.6856 113.1603 110.524 110.1369 120.2404 119.7239 120.0346 120.2418 118.5641 121.1847 119.2299 120.1162 120.6537 123.6017 115.413 120.978 120.2711 119.703 120.0258 120.2933 119.6295 120.0767 119.5205 120.2086 120.2706 118.76 121.0092 120.2308 109.3046 109.8961 113.2528 107.4274 108.0667 108.7142 109.0873 112.8719 110.3888 108.1272 107.211 108.9726 123.068 115.8941 121.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 31 31 31 20 20 20 21 21 21 10 10 10 21 21 21 10 10 10 20 20 20 22 22 15 15 2 2 8 8 9 9 2 2 7 7 9 9 2 2 7 7 8 8 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 4 4 4 23 23 23 24 24 24 7 7 27 27 7 7 28 28 8 8 29 29 12 12 32 32 13 13 33 33 14 14 35 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 9 9 11 11 11 6 6 6 10 10 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 22 22 22 3 6 10 25 26 7 8 9 11 23 24 11 23 24 36 37 38 36 37 38 39 40 41 39 40 41 8 30 19 42 12 13 12 13 12 13 14 15 14 15 14 15 1 3 1 3 1 3 16 27 16 27 17 28 17 28 19 29 19 29 5 30 5 30 1 25 26 1 25 26 1 25 26 18 32 18 32 18 33 18 33 22 35 22 35 17 34 17 34 16 34 16 34 5 42 5 -7.14 175.0739 -101.8234 22.1073 139.7929 113.334 -123.6435 -3.4125 -160.869 77.1698 -40.7144 70.0325 -51.9288 -169.813 176.3635 58.7012 -63.0947 -53.9591 -171.6214 66.5827 -179.5696 60.2123 -62.0117 51.5725 -68.6456 169.1304 0.8067 179.8277 -0.1451 179.8304 171.9359 -8.1353 52.2733 -127.798 -72.4326 107.4962 -81.298 93.3539 39.7312 -145.6169 162.2176 -23.1306 -174.4932 7.6302 67.7139 -110.1628 -57.4382 124.6851 179.5191 -0.1068 -0.4099 179.9643 -179.5131 1.5931 0.4166 -178.4772 175.1469 -4.67 0.292 -179.5249 -175.6528 5.3786 -0.8861 -179.8547 65.3794 -55.8968 -179.9502 -169.6603 69.0635 -54.9899 -54.7152 -175.9915 59.9552 0.1038 -179.9913 179.7285 -0.3667 -0.1177 -179.8634 178.7466 -0.9991 0.3074 -179.7029 -179.8767 0.113 0.1972 180.0014 -179.7073 0.0969 -0.1905 -179.9946 179.554 -0.25 -0.4006 179.6251 179.6095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:20,21,18,16,17,19,12,13,14,22,10,11,15,7,8,9,6,5,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:42OOO1NN2CC3C3C3CCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s1s3s6;s4;s1s10;s7;s7;s8;s5s8;s12;s13;s16s17;s14;s4;s4;s5s19;s10;s10;s11;s11;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.595395 0.000000 2.273559 2.640255 0.000000 2.887218 5.059523 3.247326 0.000000 4.261778 4.791206 5.102645 3.937302 0.000000 2.427299 1.436090 2.439409 4.199174 3.817767 0.000000 2.902413 2.363481 3.548387 5.310903 4.568266 1.518655 0.000000 3.097073 2.401467 3.386782 4.007134 2.426120 1.515714 2.513759 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-123.1893 -135.6099 0.1189 -1.8547 -5.3816 13.5905 -0.5849 -13.0056 0.1189 -1.8547 -5.3816 -109.2450 50.1136 -26.5857 -34.9039 41.3166 -29.7647 -70.8629 20.9733 -0.0671 3.4162 -2624.5381 -2945.0154 -2687.6952 -545.9182 137.1013 -589.2573 649.1968 95.0985 709.3993 -1012.8390 -852.4737 -927.1231 234.8842 -32.8858 -152.2432 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 0 280.19349999999986 AuxInfo=1/0/N:20,21,18,16,17,19,12,13,14,22,10,11,15,7,8,9,6,5,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:42OOO1NN2CC3C3C3CCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s1s3s6;s4;s1s10;s7;s7;s8;s5s8;s12;s13;s16s17;s14;s4;s4;s5s19;s10;s10;s11;s11;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665574 0.000000 2.332872 2.655438 0.000000 3.015851 5.159880 3.446850 0.000000 4.288151 4.494075 5.106956 4.168002 0.000000 2.450505 1.469414 2.460853 4.487708 3.857604 0.000000 3.004862 2.468673 3.417668 5.672224 4.976638 1.549035 0.000000 2.980136 2.422709 3.567672 4.415323 2.454992 1.537693 2.572643 0.000000 1.370537 2.424680 1.257748 3.357229 4.286410 1.558399 2.516228 2.569196 0.000000 2.470295 5.577635 3.684330 1.476097 4.728138 4.600457 5.445464 4.658495 3.354770 0.000000 1.495112 4.871925 2.808965 2.520577 5.198304 3.844635 4.406882 4.351191 2.453959 1.534516 0.000000 3.049123 3.796177 4.281007 5.924817 5.188764 2.580426 1.418296 3.103803 3.194530 5.387958 4.367272 0.000000 4.218502 2.758117 4.053411 6.826110 6.163716 2.564301 1.413846 3.710245 3.504564 6.660998 5.504278 2.445650 0.000000 4.200747 3.187234 4.879302 5.737063 2.839238 2.559513 2.996043 1.414919 3.871171 5.923509 5.622013 3.334742 3.913108 0.000000 3.090990 3.320775 3.775187 3.471438 1.367270 2.582889 3.829558 1.418213 2.929831 3.964149 4.132037 4.203780 5.028061 2.427205 0.000000 4.272658 4.915020 5.439620 7.230242 6.497727 3.877817 2.453340 4.443759 4.464962 6.556107 5.430566 1.411153 2.823769 4.426561 5.586335 0.000000 5.173322 4.168701 5.264530 7.987012 7.301355 3.869133 2.452077 4.888287 4.693517 7.637718 6.381573 2.823041 1.414130 4.878447 6.231931 2.443548 0.000000 5.200705 5.070225 5.860727 8.168042 7.451056 4.387944 2.838963 5.191600 5.090155 7.597016 6.354337 2.451237 2.451963 5.099648 6.471540 1.415438 1.412985 0.000000 5.163501 4.401998 5.989814 6.194879 2.443759 3.849561 4.378961 2.437792 4.994464 6.475671 6.467881 4.524180 5.306412 1.411029 2.767683 5.544457 6.200384 6.309967 0.000000 4.185516 6.103896 4.792618 1.481774 3.935651 5.446741 6.691815 4.980847 4.582221 2.453662 3.811520 6.859650 7.919069 6.134442 3.737356 8.189532 9.096787 9.221184 6.260317 0.000000 3.833651 5.486588 3.414624 1.479165 5.340692 5.126127 6.342242 5.356639 3.842037 2.474108 3.119011 6.798431 7.302464 6.741069 4.547931 8.067838 8.498706 8.842695 7.315371 2.463024 0.000000 5.156485 4.902701 6.040159 5.494470 1.366499 4.316961 5.166781 2.781929 5.117463 5.925202 6.245864 5.292973 6.251100 2.430454 2.336306 6.455549 7.263120 7.358317 1.413226 5.273007 6.673625 0.000000 3.417879 6.601897 4.487187 2.170819 5.753400 5.656636 6.422652 5.778851 4.322562 1.123073 2.151204 6.295492 7.594151 7.035345 5.066787 7.367266 8.504515 8.408517 7.563270 2.898666 2.726637 6.962997 0.000000 2.648125 5.836092 4.349161 2.101235 4.258750 4.697059 5.451007 4.462225 3.725044 1.105560 2.153408 5.181636 6.775888 5.569697 3.708539 6.330378 7.690636 7.503502 5.961136 2.540231 3.401137 5.358636 1.790775 0.000000 2.123716 4.829967 2.368338 2.806782 5.864248 4.071478 4.672018 4.847197 2.530071 2.214058 1.102799 4.877834 5.562308 6.181008 4.702213 5.893432 6.472431 6.621278 7.129820 4.247874 2.850411 6.950982 2.585147 3.099772 0.000000 2.070164 5.625847 3.687228 3.464495 5.899065 4.473308 4.702099 4.990999 3.225508 2.180681 1.102143 4.363321 5.777270 6.131294 4.897378 5.210666 6.441357 6.198914 6.980778 4.609493 4.091397 6.839139 2.451836 2.493849 1.807692 0.000000 2.608494 4.189672 4.354919 5.315680 4.581740 2.779632 2.179517 2.898282 3.146830 4.684067 3.866482 1.094903 3.437432 3.241593 3.709466 2.176432 3.917941 3.442899 4.219827 6.123234 6.356555 4.767701 5.587826 4.313152 4.587376 3.821213 0.000000 4.671396 2.318970 3.946873 6.964391 6.348645 2.733899 2.161774 3.941408 3.678129 7.004231 5.902469 3.428735 1.093532 4.207516 5.198091 3.916992 2.190209 3.449456 5.578724 8.065117 7.274575 6.479853 7.947317 7.230943 5.808836 6.328516 4.329737 0.000000 4.654667 3.253846 5.218295 6.573530 3.934235 2.764475 2.681769 2.180776 4.240576 6.656163 6.138437 3.055305 3.296899 1.094997 3.427621 3.896006 4.089401 4.351241 2.183008 7.104629 7.501136 3.431456 7.754024 6.348174 6.631659 6.555714 3.282515 3.645179 0.000000 2.683119 3.503293 3.194090 2.410315 2.090083 2.819056 4.182362 2.196649 2.565740 3.091888 3.413237 4.598687 5.374567 3.436867 1.099457 6.006398 6.620998 6.893127 3.866309 2.831260 3.451032 3.310632 4.169760 3.050199 3.895920 4.311998 4.079178 5.491768 4.357470 0.000000 3.626199 1.000693 2.004359 4.818719 4.936130 2.002077 3.058083 3.088919 2.263049 5.317857 4.592310 4.356063 3.293867 4.069250 3.698667 5.475439 4.677890 5.612689 5.231209 5.879705 4.893880 5.552946 6.262333 5.759124 4.344526 5.425156 4.704925 2.765490 4.224529 3.580786 0.000000 4.764563 5.903375 6.242671 7.662903 6.934018 4.752793 3.444009 5.130088 5.213077 6.833258 5.783220 2.173723 3.919696 5.050035 6.143465 1.095941 3.438227 2.181054 5.997762 8.542807 8.596542 6.848257 7.563659 6.484578 6.362356 5.385996 2.502231 5.012854 4.594405 6.565396 6.455793 0.000000 6.150925 4.772333 5.969354 8.899263 8.232856 4.739035 3.441638 5.803385 5.558303 8.602438 7.309754 3.918940 2.175592 5.741108 7.161984 3.438938 1.095924 2.179378 7.046132 10.043053 9.305456 8.159352 9.450994 8.716281 7.295342 7.384284 5.013842 2.522283 4.882138 7.542709 5.221082 4.347279 0.000000 6.189655 6.131167 6.885272 9.184737 8.467843 5.483857 3.934883 6.254310 6.146314 8.535464 7.264585 3.444359 3.445850 6.074281 7.529964 2.183000 2.181453 1.095921 7.218138 10.240939 9.856817 8.310140 9.293971 8.418717 7.526269 7.002220 4.348277 4.358987 5.270922 7.963469 6.660663 2.515250 2.514657 0.000000 6.151598 5.208822 6.991508 7.279155 3.422845 4.741645 5.050849 3.439278 5.987487 7.521350 7.484810 5.111961 5.826177 2.186478 3.861706 5.934314 6.560482 6.614763 1.094638 7.296602 8.409422 2.180182 8.598324 6.955799 8.162729 7.934855 4.887833 6.114455 2.533246 4.959780 6.101994 6.319540 7.336310 7.424124 0.000000 4.822607 6.080614 5.011667 2.120163 3.911370 5.663174 7.047165 5.138391 4.938158 3.401261 4.607667 7.391732 8.195635 6.252092 3.833515 8.769301 9.458602 9.717990 6.299292 1.103689 2.665748 5.244381 3.880328 3.570835 4.895994 5.511906 6.739221 8.209009 7.250288 2.968409 5.826229 9.213640 10.354771 10.771922 7.320453 0.000000 4.116228 6.093105 5.128793 2.127979 3.218640 5.284438 6.446211 4.564586 4.649122 2.700964 4.000854 6.467825 7.753851 5.561160 3.268431 7.779752 8.878931 8.895919 5.528829 1.104122 3.410519 4.477491 3.302793 2.321057 4.665838 4.681003 5.636473 7.997257 6.570073 2.611523 6.048748 8.055860 9.871814 9.897279 6.518670 1.779650 0.000000 4.944175 7.153254 5.621121 2.180307 4.941962 6.459627 7.636097 6.042971 5.478050 2.792381 4.286315 7.709783 8.874128 7.185791 4.816845 8.988811 10.006691 10.062960 7.275557 1.118037 2.830317 6.243519 2.798148 2.893725 4.691097 4.940159 6.923747 9.053992 8.150826 3.924370 6.877196 9.263359 10.963221 11.052239 8.290034 1.798194 1.805889 0.000000 4.551033 5.517721 3.798065 2.115058 5.294721 5.397037 6.757992 5.517577 4.313263 3.413826 4.084308 7.362912 7.655764 6.854808 4.622484 8.685832 8.937565 9.401510 7.337088 2.643644 1.103597 6.624040 3.747225 4.204310 3.806431 5.109921 6.966737 7.496842 7.654848 3.563904 4.902493 9.285125 9.700139 10.449212 8.416541 2.367099 3.627242 3.097097 0.000000 4.593700 6.565004 4.342360 2.174058 6.245194 6.148298 7.278648 6.384777 4.785471 2.791239 3.580373 7.628582 8.246174 7.762446 5.538602 8.842141 9.381795 9.653791 8.299286 2.841232 1.118938 7.594663 2.572375 3.735271 3.278311 4.370810 7.134306 8.259381 8.529482 4.442419 5.947446 9.294075 10.191730 10.631335 9.390675 3.151156 3.861897 2.757258 1.799540 0.000000 3.490046 4.961187 2.613465 2.130941 5.706172 4.689701 5.803753 5.230708 3.298716 2.760139 2.816350 6.360487 6.626769 6.644256 4.698124 7.566049 7.793120 8.214007 7.411494 3.410972 1.102865 6.968212 3.077843 3.786300 2.209697 3.798900 6.071581 6.554306 7.274143 3.660466 4.258564 8.165612 8.536877 9.209687 8.499168 3.630517 4.228994 3.864293 1.776093 1.808520 0.000000 6.136290 5.954916 7.065188 6.187228 2.092268 5.412151 6.239978 3.877629 6.166966 6.654507 7.133885 6.292444 7.311279 3.434800 3.311392 7.397929 8.283015 8.327613 2.190133 5.728983 7.388769 1.096280 7.631379 6.009259 7.876587 7.704904 5.714571 7.537489 4.355548 4.176473 6.589885 7.708892 9.169479 9.241625 2.529621 5.636513 4.861287 6.610789 7.278726 8.250417 7.795183 0.000000 0.3918959 0.2182622 0.1708939 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= 254 254 254 255 255 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 13269 LenP2D= 42052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.60D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -993.291661939442 -993.305051213313 -0.013389273871 -993.523267646452 -0.218216433138 -993.558108960555 -0.034841314103 -993.645102140356 -0.086993179802 -993.648125128879 -0.003022988522 -993.648337464196 -0.000212335317 -993.648375624814 -0.000038160618 -993.648381600755 -0.000005975941 -993.648263016539 0.000118584217 -993.648266695449 -0.000003678910 -993.648265818466 0.000000876982 -993.648266867079 -0.000001048613 -993.648266897933 -0.000000030854 -993.648266899065 -0.000000001131 -993.648266899309 -0.000000000244 -993.648266899377 -0.000000000069 -993.648266899361 0.000000000016 -993.648266899 18 9.896201303676e+02 -6.059832080143e+03 2.205565831224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. 7.21916291e-01 3.48676764e-01 -2.06104752e-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 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 1 1 1 1 -0.001099745 -0.008634149 -0.003202005 -0.016102991 0.011436550 0.013845969 0.002766200 0.057158955 0.031705978 0.018144856 0.006661413 -0.007977447 0.003875048 0.000034974 -0.010908398 0.003622617 0.009972946 0.009483257 0.003918268 0.001371718 -0.002662377 0.008376420 -0.002021489 -0.006299964 -0.009746256 -0.049077514 -0.025553336 -0.010225988 -0.001431594 -0.002229171 0.011615110 -0.005186194 0.001763934 0.004368598 -0.000402087 -0.008319428 -0.008042139 0.007637720 0.006475222 -0.007596797 0.000443704 0.008648438 0.007065471 -0.002486263 -0.001017339 0.005246617 -0.005515856 -0.004196137 -0.004590782 -0.003144598 0.005936316 0.000011673 -0.010950056 0.003619156 -0.005267260 0.000376609 -0.004626526 -0.015315741 -0.007605633 0.004254192 -0.014826910 -0.007084459 0.010131435 0.001132092 0.000155767 -0.006465326 0.003145176 0.003352227 0.000201266 -0.000326019 0.003671921 0.003440713 0.000988760 -0.001608543 -0.001668475 0.005195758 0.004998256 -0.001428238 -0.000720899 -0.001320283 -0.000558645 0.001477728 0.000304260 -0.001365222 0.001010248 0.000278348 0.000549194 -0.008555597 0.000679787 -0.001137835 0.003408670 -0.002642515 -0.001055195 0.002925267 -0.003287302 -0.002336064 -0.002906331 -0.001419715 0.003676358 -0.000019407 -0.005023565 0.001571471 -0.005102879 0.000504305 -0.001688950 -0.000175361 0.001343067 0.000548826 0.000819386 -0.000255134 -0.000539543 0.010413976 0.003568924 -0.001673778 -0.001191247 0.000158575 -0.001982877 0.010919008 0.002169523 -0.004341225 0.001680789 0.002684255 -0.002357112 -0.000315386 0.000133145 -0.000261112 0.057158955 0.009509006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -993.664400247965 -993.664570831140 -0.000170583175 -993.664570405369 0.000000425771 -993.664438269706 0.000132135663 -993.664440359371 -0.000002089665 -993.664439477339 0.000000882031 -993.664441512307 -0.000002034968 -993.664441716481 -0.000000204174 -993.664441717583 -0.000000001101 -993.664441717908 -0.000000000325 -993.664441717905 0.000000000002 -993.664441717916 -0.000000000010 -993.664441718 12 9.888047897943e+02 -5.987550313847e+03 2.169818906847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -18.824480 -18.781811 -18.759556 -14.001327 -13.994434 -10.045942 -9.990336 -9.969497 -9.938989 -9.932432 -9.926254 -9.924025 -9.919393 -9.918055 -9.913417 -9.911829 -9.911569 -9.907915 -9.907588 -9.906587 -9.905817 -9.902431 -1.030268 -0.958015 -0.928606 -0.858241 -0.844835 -0.780738 -0.743962 -0.718490 -0.700791 -0.683449 -0.674100 -0.642140 -0.639339 -0.608403 -0.571049 -0.561317 -0.549070 -0.542085 -0.525679 -0.510651 -0.492607 -0.473307 -0.464303 -0.448175 -0.436145 -0.433007 -0.427800 -0.419750 -0.416660 -0.408847 -0.394683 -0.393802 -0.385131 -0.378031 -0.373235 -0.370953 -0.358885 -0.354644 -0.351235 -0.346501 -0.335986 -0.328344 -0.325434 -0.322621 -0.322022 -0.313458 -0.305542 -0.301640 -0.286301 -0.273298 -0.258913 -0.255408 -0.240239 -0.226434 -0.223197 -0.219550 -0.197050 -0.172127 -0.067803 -0.058831 -0.049495 -0.035604 -0.033349 0.033329 0.054376 0.069164 0.082484 0.090139 0.096657 0.098463 0.100471 0.107026 0.113470 0.113751 0.130152 0.130917 0.133560 0.137499 0.139942 0.145785 0.148112 0.156026 0.156997 0.161133 0.163457 0.169888 0.173478 0.177989 0.186694 0.188664 0.192191 0.200245 0.205438 0.212995 0.215001 0.228653 0.233235 0.240145 0.246801 0.249481 0.260699 0.268242 0.271072 0.276625 0.278992 0.282589 0.287028 0.300179 0.303403 0.310501 0.315653 0.321439 0.324655 0.333109 0.339702 0.341552 0.347217 0.355706 0.358119 0.359593 0.363928 0.365723 0.368530 0.371612 0.381097 0.384048 0.394200 0.398295 0.405988 0.406786 0.415426 0.423525 0.424734 0.433451 0.439562 0.445784 0.452003 0.470931 0.479780 0.483261 0.492072 0.505693 0.510674 0.519648 0.532116 0.547201 0.556283 0.562392 0.567758 0.597035 0.601668 0.616585 0.628207 0.639212 0.645064 0.649753 0.657898 0.671428 0.681275 0.700057 0.714310 0.722062 0.739015 0.749612 0.771548 0.796125 0.806373 0.821155 0.828917 0.841907 0.854927 0.881447 0.883908 0.890270 0.904476 0.916356 0.924120 0.933204 0.948350 0.952188 0.961859 0.970002 0.973932 0.984375 1.008935 1.015586 1.027567 1.039327 1.046825 1.062993 1.086915 1.095554 1.101786 1.121891 1.125874 1.144419 1.151336 1.161265 1.165301 1.192948 1.203914 1.209383 1.258396 1.283770 1.301896 1.315490 1.354803 1.393652 1.430979 1.435209 1.490727 1.511249 1.600124 1.723305 1.784496 1.821884 22.291542 22.395243 22.467048 22.480046 22.517210 22.546422 22.558617 22.568482 22.594086 22.598289 22.616170 22.655745 22.679958 22.694479 22.711342 22.748130 22.781867 31.516789 31.537178 41.513404 41.546358 41.585042 29.114984 29.116811 29.117062 22.050322 22.046472 15.955349 15.957710 15.958097 15.958007 15.955735 15.952968 15.953796 15.954189 15.954118 15.954877 15.957565 15.957672 15.955871 15.955883 15.955924 15.954310 15.954574 2.475422 2.666552 2.639381 1.831042 1.762006 1.531906 1.689791 1.651919 1.659969 1.653561 1.615561 1.634506 1.493307 1.657650 1.529232 1.601852 1.529473 1.583622 1.574636 1.596229 1.501568 1.073109 1.249754 1.256369 1.673995 1.470887 1.363125 1.337964 1.649963 1.492553 1.340034 1.449441 1.319915 1.462693 1.270213 1.304125 1.375591 1.187141 1.310405 1.198267 1.391226 1.372657 1.200916 1.316137 1.380785 1.525413 1.715166 1.504874 2.106824 2.269240 2.180509 1.441447 1.522456 1.166249 1.817683 1.569324 1.860290 1.704169 2.145154 1.626885 1.492963 1.495056 1.630401 2.280375 1.786942 1.186072 1.578609 1.459132 1.663595 1.483387 1.386038 1.194607 1.271769 1.226209 1.162167 1.804330 1.450553 1.325665 1.225750 1.255229 1.289119 1.342106 1.408449 1.714884 1.318526 1.462693 1.382430 1.387828 1.668348 1.481410 1.250464 1.570132 1.620369 1.523940 1.194886 1.402776 1.346164 1.740594 1.336005 1.526223 1.538896 1.312422 1.604954 1.433491 1.507158 1.394904 1.660225 1.464740 1.684659 1.899951 1.770967 1.391078 1.516124 1.511212 1.926774 1.806464 1.946168 1.948375 1.939866 1.758198 1.673391 1.782055 1.704249 1.794935 2.279054 1.881004 1.866772 1.883559 2.174863 1.709754 2.248190 2.264173 1.992935 1.860257 2.162998 1.813323 2.150692 1.832465 2.164217 2.199197 1.957595 2.349320 2.158469 1.923724 2.128091 2.091491 2.025601 2.374470 2.019790 2.537375 2.447236 2.566901 3.205211 1.891007 2.001355 2.498786 2.191237 2.051645 2.245310 2.225019 2.440352 2.765137 2.377420 2.491064 2.553670 2.484915 2.570441 2.734600 2.740832 2.687624 2.926420 2.465407 2.648405 2.826639 2.719449 2.847966 2.823024 2.818170 2.978664 2.941593 2.799922 2.932970 2.968419 2.789240 2.803790 2.700312 2.790835 2.812405 2.877364 2.863674 2.737628 2.796197 2.784752 2.717800 2.745395 2.684441 2.694817 2.706682 2.844248 2.628248 2.838111 2.757065 2.756066 2.747342 2.824640 3.037788 2.839054 3.378351 3.245186 3.311585 3.504154 3.080250 3.679968 5.134437 5.320562 5.258384 57.408484 57.405033 57.400385 57.401697 57.408166 57.390819 57.406392 57.405973 57.396834 57.400973 57.388416 57.398738 57.396800 57.400892 57.401845 57.381714 57.383463 80.071526 80.068820 105.847488 105.840104 105.842122 9.888047897943D+02 PT17836.300S 2017-11-19T21:43:33.000+01:00 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 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 H H H H -0.255977 -0.492364 -0.219732 -0.117277 -0.017810 -0.082735 0.367690 0.402242 0.203386 -0.334971 -0.340166 -0.316585 -0.393959 -0.321412 -0.428684 -0.260850 -0.222582 -0.245157 -0.183427 -0.616513 -0.642318 -0.373953 0.203973 0.222456 0.250912 0.230807 0.244108 0.292149 0.283487 0.266948 0.370943 0.228822 0.229161 0.229874 0.232408 0.224547 0.254120 0.198447 0.225907 0.197747 0.266016 0.240321 0.00000 -10.04594 -9.99034 -9.96950 -9.93899 -9.93243 -9.92625 -9.92402 -9.91939 -9.91805 -9.91342 -9.91183 -9.91157 -9.90791 -9.90759 -9.90659 -9.90582 -9.90243 -1.03027 -0.95801 -0.92861 -0.85824 -0.84483 -0.78074 -0.74396 -0.71849 -0.70079 -0.68345 -0.67410 -0.64214 -0.63934 -0.60840 -0.57105 -0.56132 -0.54907 -0.54209 -0.52568 -0.51065 -0.49261 -0.47331 -0.46430 -0.44818 -0.43614 -0.43301 -0.42780 -0.41975 -0.41666 -0.40885 -0.39468 -0.39380 -0.38513 -0.37803 -0.37323 -0.37095 -0.35888 -0.35464 -0.35123 -0.34650 -0.33599 -0.32834 -0.32543 -0.32262 -0.32202 -0.31346 -0.30554 -0.30164 -0.28630 -0.27330 -0.25891 -0.25541 -0.24024 -0.22643 -0.22320 -0.21955 -0.19705 -0.17213 -0.06780 -0.05883 -0.04949 -0.03560 -0.03335 0.03333 0.05438 0.06916 0.08248 0.09014 0.09666 0.09846 0.10047 0.10703 0.11347 0.11375 0.13015 0.13092 0.13356 0.13750 0.13994 0.14579 0.14811 0.15603 0.15700 0.16113 0.16346 0.16989 0.17348 0.17799 0.18669 0.18866 0.19219 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13237 0.85928 0.94803 0.90323 1.01066 1.20883 1.20640 0.18039 0.40005 0.39249 1.13235 0.85938 0.94375 0.93046 1.13474 1.10483 1.19663 0.41168 0.32876 0.41695 1.13252 0.85916 0.97089 0.87588 1.27306 1.04593 1.05937 0.43432 0.29063 0.32758 1.15938 0.83098 0.82935 0.73445 1.17030 0.91142 0.93027 0.37727 0.09459 0.08657 1.15980 0.83029 0.89096 0.75378 0.92892 0.96193 1.02004 0.10240 0.26708 0.10244 1.17442 0.81360 0.72864 0.69949 0.81571 0.85243 0.86083 0.05177 0.01349 0.10345 1.17439 0.81387 0.74935 0.44817 0.81968 0.87293 0.89228 0.15619 -0.17387 -0.07191 1.17439 0.81390 0.75669 0.38315 0.86793 0.84843 0.87321 -0.04769 0.01239 -0.17190 1.17463 0.81378 0.80182 0.28514 0.88843 0.78349 0.76173 0.06511 0.10248 0.12668 1.17434 0.81421 0.73492 0.61010 0.89521 0.83765 0.90047 0.16506 0.07133 0.10694 1.17444 0.81407 0.74896 0.64004 0.68112 0.94141 0.95592 0.07000 0.18447 0.10931 1.17438 0.81400 0.75270 0.54778 0.79814 0.90875 0.90905 0.22135 -0.00748 0.21999 1.17439 0.81403 0.75244 0.55829 0.79368 0.93781 0.87959 0.21674 0.12293 0.13655 1.17440 0.81399 0.75847 0.54058 0.85533 0.83418 0.91858 0.12960 0.20008 0.05899 1.17440 0.81386 0.75951 0.62203 0.89275 0.83987 0.85419 0.20371 0.21279 0.14136 1.17441 0.81413 0.75428 0.53092 0.79616 0.92395 0.88591 0.21058 0.10210 0.04584 1.17442 0.81414 0.75448 0.52920 0.79629 0.90766 0.89996 0.20958 -0.03317 0.16991 1.17443 0.81416 0.75552 0.54016 0.78908 0.92963 0.88199 0.17929 0.12080 0.05849 1.17439 0.81412 0.75529 0.52018 0.87676 0.83733 0.90159 0.18298 0.15433 -0.01538 1.17430 0.81433 0.73374 0.68960 0.93693 0.93748 0.80008 0.19520 0.22935 0.09659 1.17428 0.81435 0.73282 0.69483 0.91903 0.86232 0.89756 0.20369 0.15494 0.17152 1.17444 0.81418 0.76860 0.50679 0.82635 0.81150 0.93949 0.16576 0.18495 0.17139 0.50703 0.30182 0.51273 0.25594 0.50923 0.24297 0.51333 0.25808 0.51416 0.22798 0.51015 0.20604 0.51344 0.22016 0.50922 0.18147 0.46805 0.16082 0.51616 0.25798 0.51598 0.25668 0.51591 0.25593 0.51393 0.25762 0.51222 0.26098 0.51157 0.23834 0.50968 0.29821 0.51252 0.25954 0.50902 0.30224 0.51225 0.23285 0.51674 0.24346 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 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 H H H H -0.241719 -0.459542 -0.269329 -0.124582 -0.017634 -0.113828 0.318912 0.489503 0.196707 -0.310229 -0.319748 -0.338670 -0.386460 -0.284214 -0.514480 -0.238279 -0.222468 -0.243535 -0.201585 -0.607602 -0.625340 -0.363452 0.191150 0.231326 0.247804 0.228583 0.257859 0.283808 0.266405 0.309313 0.371127 0.225858 0.227349 0.228169 0.228445 0.226802 0.250088 0.192109 0.227937 0.188748 0.254898 0.239794 0.00000 1.20408944e+00 -6.84103325e-01 -2.12846434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0605 -1.7388 -0.5410 3.5613 -114.6825 -121.8563 -130.0599 7.1108 -2.3931 -1.2899 7.5170 0.3433 -7.8603 7.1108 -2.3931 -1.2899 -75.6885 41.0539 -8.4370 -27.8672 23.0606 -39.5731 -67.1470 -2.5709 6.1158 -6.2294 -2842.5172 -3042.1332 -2811.5027 -689.9509 164.1039 -745.2755 736.0633 80.1887 817.2561 -1063.7388 -928.3550 -988.0235 287.4066 -16.5480 -193.6305 0 -993.6644417 3.643E-9 3.065E-5 5.5887293,0.2552132,-5.8439424,5.2866862,-1.7792173,-0.9590402 C01 [X(C17H20N2O3)] 1.2040894 -0.6841033 -0.2128464 @ -0.000010995 0.000002007 0.000043468 0.000054521 -0.000016736 0.000026898 -0.000000019 -0.000032388 -0.000034747 0.000034865 -0.000023176 -0.000038322 -0.000038787 -0.000046871 -0.000025352 -0.000081970 0.000100954 -0.000012416 0.000048410 -0.000083824 -0.000034247 0.000114192 0.000067366 -0.000000709 0.000036666 0.000042088 0.000007763 -0.000085537 0.000087918 0.000004846 0.000012377 -0.000044890 0.000010459 0.000014858 -0.000004228 0.000002908 -0.000023458 -0.000008595 0.000031575 -0.000082233 -0.000031869 -0.000059685 -0.000006223 0.000009965 0.000038657 -0.000012804 -0.000000470 0.000021572 -0.000002768 0.000000564 0.000001998 0.000001458 0.000011344 -0.000006691 0.000005241 -0.000032006 0.000046089 -0.000000566 -0.000027741 0.000035965 -0.000019994 -0.000018722 0.000013059 0.000067494 0.000053640 -0.000020644 0.000033522 -0.000005795 0.000000753 0.000004781 -0.000003989 -0.000004434 -0.000016770 0.000003854 0.000001004 0.000001206 0.000011262 -0.000005343 -0.000002948 0.000004334 0.000001067 0.000003105 0.000002786 -0.000010393 0.000013164 0.000011709 -0.000002487 -0.000035900 -0.000022037 0.000009069 -0.000024362 -0.000027673 -0.000029127 0.000004109 0.000000501 -0.000000896 -0.000001548 -0.000001876 -0.000003346 0.000002812 -0.000004763 -0.000007637 -0.000000573 0.000003604 -0.000010616 0.000004795 0.000006847 0.000002811 0.000000447 -0.000001883 -0.000011854 -0.000007196 0.000005927 -0.000004205 0.000001630 0.000003246 0.000006381 -0.000001153 0.000004563 0.000007735 0.000000474 0.000010980 0.000010387 -0.000004323 -0.000005928 -0.000001312 280.19349999999986 AuxInfo=1/0/N:20,21,18,16,17,19,12,13,14,22,10,11,15,7,8,9,6,5,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:42OOO1NN2CC3C3C3CCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s1s3s6;s4;s1s10;s7;s7;s8;s5s8;s12;s13;s16s17;s14;s4;s4;s5s19;s10;s10;s11;s11;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000211326 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:20,21,18,16,17,19,12,13,14,22,10,11,15,7,8,9,6,5,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:42OOO1NN2CC3C3C3CCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s1s3s6;s4;s1s10;s7;s7;s8;s5s8;s12;s13;s16s17;s14;s4;s4;s5s19;s10;s10;s11;s11;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32693.inp" -scrdir="/scratch/" chk=000211326-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 000211326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000056 0.087267 0.026627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.357542e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1835.2621738702 260 608 260 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:20,21,18,16,17,19,12,13,14,22,10,11,15,7,8,9,6,5,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:42OOO1NN2CC3C3C3CCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s1s3s6;s4;s1s10;s7;s7;s8;s5s8;s12;s13;s16s17;s14;s4;s4;s5s19;s10;s10;s11;s11;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665575 0.000000 2.332871 2.655439 0.000000 3.015850 5.159880 3.446849 0.000000 4.288151 4.494075 5.106956 4.168001 0.000000 2.450505 1.469415 2.460853 4.487707 3.857604 0.000000 3.004862 2.468674 3.417668 5.672223 4.976638 1.549035 0.000000 2.980136 2.422710 3.567672 4.415323 2.454992 1.537693 2.572644 0.000000 1.370537 2.424680 1.257748 3.357229 4.286411 1.558399 2.516228 2.569197 0.000000 2.470295 5.577635 3.684329 1.476097 4.728138 4.600457 5.445464 4.658495 3.354770 0.000000 1.495111 4.871925 2.808964 2.520577 5.198304 3.844634 4.406882 4.351191 2.453959 1.534516 0.000000 3.049123 3.796177 4.281007 5.924816 5.188764 2.580425 1.418296 3.103803 3.194530 5.387958 4.367271 0.000000 4.218503 2.758117 4.053411 6.826110 6.163716 2.564301 1.413847 3.710246 3.504564 6.660998 5.504278 2.445650 0.000000 4.200747 3.187234 4.879302 5.737063 2.839239 2.559513 2.996043 1.414919 3.871171 5.923510 5.622013 3.334742 3.913108 0.000000 3.090991 3.320774 3.775187 3.471438 1.367270 2.582889 3.829558 1.418212 2.929831 3.964149 4.132037 4.203780 5.028061 2.427205 0.000000 4.272659 4.915020 5.439620 7.230241 6.497727 3.877817 2.453340 4.443759 4.464962 6.556107 5.430566 1.411153 2.823770 4.426561 5.586335 0.000000 5.173322 4.168701 5.264529 7.987011 7.301355 3.869132 2.452077 4.888287 4.693516 7.637717 6.381572 2.823041 1.414129 4.878447 6.231931 2.443548 0.000000 5.200705 5.070225 5.860726 8.168041 7.451056 4.387943 2.838962 5.191600 5.090154 7.597015 6.354336 2.451238 2.451963 5.099647 6.471540 1.415438 1.412985 0.000000 5.163502 4.401998 5.989814 6.194879 2.443759 3.849561 4.378961 2.437792 4.994464 6.475671 6.467881 4.524180 5.306411 1.411029 2.767683 5.544456 6.200384 6.309967 0.000000 4.185516 6.103897 4.792618 1.481775 3.935651 5.446742 6.691815 4.980847 4.582222 2.453663 3.811520 6.859650 7.919069 6.134443 3.737356 8.189532 9.096787 9.221184 6.260317 0.000000 3.833651 5.486588 3.414623 1.479165 5.340692 5.126127 6.342242 5.356639 3.842038 2.474109 3.119012 6.798431 7.302464 6.741069 4.547930 8.067838 8.498706 8.842695 7.315371 2.463024 0.000000 5.156485 4.902700 6.040158 5.494469 1.366500 4.316961 5.166781 2.781928 5.117463 5.925202 6.245863 5.292973 6.251099 2.430454 2.336306 6.455548 7.263120 7.358317 1.413226 5.273008 6.673625 0.000000 3.417879 6.601897 4.487186 2.170819 5.753400 5.656636 6.422653 5.778851 4.322562 1.123073 2.151205 6.295492 7.594151 7.035345 5.066787 7.367267 8.504515 8.408517 7.563271 2.898666 2.726638 6.962997 0.000000 2.648125 5.836093 4.349161 2.101234 4.258749 4.697059 5.451008 4.462225 3.725044 1.105560 2.153409 5.181635 6.775889 5.569697 3.708538 6.330379 7.690636 7.503502 5.961136 2.540231 3.401137 5.358636 1.790775 0.000000 2.123716 4.829967 2.368337 2.806781 5.864247 4.071478 4.672018 4.847197 2.530071 2.214058 1.102799 4.877833 5.562308 6.181008 4.702212 5.893432 6.472431 6.621277 7.129819 4.247873 2.850411 6.950981 2.585147 3.099772 0.000000 2.070164 5.625848 3.687228 3.464495 5.899065 4.473309 4.702100 4.991000 3.225509 2.180681 1.102143 4.363321 5.777271 6.131295 4.897378 5.210666 6.441357 6.198913 6.980779 4.609493 4.091398 6.839139 2.451836 2.493850 1.807692 0.000000 2.608495 4.189672 4.354918 5.315680 4.581739 2.779632 2.179517 2.898282 3.146830 4.684067 3.866482 1.094903 3.437433 3.241593 3.709466 2.176432 3.917941 3.442899 4.219826 6.123234 6.356556 4.767701 5.587827 4.313152 4.587376 3.821213 0.000000 4.671396 2.318970 3.946873 6.964390 6.348645 2.733898 2.161774 3.941408 3.678129 7.004231 5.902468 3.428734 1.093531 4.207516 5.198090 3.916991 2.190208 3.449455 5.578724 8.065117 7.274575 6.479853 7.947317 7.230943 5.808835 6.328516 4.329736 0.000000 4.654667 3.253846 5.218295 6.573530 3.934235 2.764474 2.681768 2.180776 4.240576 6.656163 6.138437 3.055305 3.296899 1.094997 3.427622 3.896006 4.089401 4.351241 2.183008 7.104629 7.501136 3.431456 7.754024 6.348174 6.631658 6.555714 3.282514 3.645178 0.000000 2.683119 3.503292 3.194090 2.410315 2.090083 2.819056 4.182362 2.196648 2.565740 3.091888 3.413236 4.598686 5.374566 3.436867 1.099457 6.006397 6.620997 6.893126 3.866308 2.831261 3.451032 3.310631 4.169760 3.050199 3.895919 4.311999 4.079178 5.491767 4.357470 0.000000 3.626199 1.000693 2.004359 4.818719 4.936130 2.002077 3.058083 3.088919 2.263048 5.317856 4.592309 4.356063 3.293867 4.069251 3.698666 5.475439 4.677889 5.612688 5.231209 5.879705 4.893879 5.552946 6.262333 5.759124 4.344525 5.425156 4.704925 2.765490 4.224529 3.580786 0.000000 4.764563 5.903375 6.242670 7.662902 6.934018 4.752792 3.444008 5.130088 5.213077 6.833258 5.783220 2.173723 3.919696 5.050035 6.143465 1.095940 3.438227 2.181054 5.997762 8.542807 8.596543 6.848257 7.563660 6.484579 6.362355 5.385996 2.502231 5.012853 4.594405 6.565395 6.455792 0.000000 6.150926 4.772334 5.969354 8.899262 8.232856 4.739035 3.441638 5.803385 5.558303 8.602437 7.309753 3.918940 2.175592 5.741108 7.161984 3.438938 1.095924 2.179378 7.046132 10.043053 9.305457 8.159352 9.450995 8.716281 7.295342 7.384284 5.013842 2.522283 4.882137 7.542708 5.221082 4.347279 0.000000 6.189655 6.131167 6.885273 9.184737 8.467843 5.483857 3.934883 6.254310 6.146314 8.535464 7.264585 3.444359 3.445851 6.074281 7.529964 2.183000 2.181454 1.095921 7.218137 10.240939 9.856817 8.310139 9.293972 8.418718 7.526269 7.002221 4.348277 4.358987 5.270922 7.963469 6.660663 2.515249 2.514658 0.000000 6.151599 5.208823 6.991508 7.279155 3.422846 4.741646 5.050849 3.439279 5.987487 7.521351 7.484810 5.111961 5.826177 2.186478 3.861707 5.934314 6.560482 6.614764 1.094639 7.296603 8.409422 2.180181 8.598325 6.955799 8.162729 7.934856 4.887833 6.114455 2.533247 4.959780 6.101995 6.319541 7.336310 7.424125 0.000000 4.822607 6.080614 5.011667 2.120164 3.911370 5.663175 7.047166 5.138391 4.938159 3.401262 4.607668 7.391732 8.195635 6.252093 3.833515 8.769302 9.458603 9.717990 6.299292 1.103689 2.665748 5.244382 3.880328 3.570835 4.895994 5.511907 6.739221 8.209009 7.250288 2.968410 5.826229 9.213640 10.354771 10.771923 7.320453 0.000000 4.116228 6.093105 5.128794 2.127980 3.218639 5.284438 6.446212 4.564586 4.649123 2.700965 4.000855 6.467825 7.753851 5.561160 3.268431 7.779752 8.878931 8.895919 5.528829 1.104122 3.410520 4.477491 3.302794 2.321057 4.665838 4.681004 5.636474 7.997257 6.570073 2.611524 6.048748 8.055861 9.871815 9.897280 6.518670 1.779650 0.000000 4.944175 7.153254 5.621120 2.180307 4.941961 6.459627 7.636097 6.042971 5.478050 2.792381 4.286315 7.709782 8.874128 7.185791 4.816845 8.988811 10.006691 10.062960 7.275557 1.118037 2.830318 6.243519 2.798148 2.893724 4.691097 4.940160 6.923747 9.053992 8.150826 3.924370 6.877196 9.263359 10.963221 11.052239 8.290034 1.798194 1.805889 0.000000 4.551032 5.517720 3.798065 2.115059 5.294721 5.397037 6.757992 5.517577 4.313263 3.413826 4.084308 7.362912 7.655763 6.854808 4.622483 8.685833 8.937564 9.401509 7.337088 2.643645 1.103596 6.624040 3.747226 4.204311 3.806431 5.109922 6.966737 7.496841 7.654848 3.563904 4.902493 9.285124 9.700139 10.449212 8.416542 2.367099 3.627243 3.097098 0.000000 4.593700 6.565004 4.342360 2.174058 6.245194 6.148298 7.278648 6.384777 4.785472 2.791239 3.580373 7.628581 8.246174 7.762447 5.538602 8.842142 9.381794 9.653791 8.299286 2.841232 1.118939 7.594663 2.572374 3.735271 3.278310 4.370811 7.134306 8.259381 8.529482 4.442420 5.947446 9.294074 10.191730 10.631335 9.390675 3.151156 3.861898 2.757258 1.799541 0.000000 3.490045 4.961187 2.613465 2.130940 5.706171 4.689701 5.803754 5.230708 3.298716 2.760139 2.816349 6.360486 6.626769 6.644256 4.698124 7.566049 7.793120 8.214006 7.411494 3.410972 1.102865 6.968212 3.077843 3.786300 2.209696 3.798900 6.071580 6.554306 7.274142 3.660466 4.258563 8.165612 8.536877 9.209687 8.499169 3.630517 4.228994 3.864292 1.776093 1.808520 0.000000 6.136290 5.954916 7.065188 6.187227 2.092268 5.412151 6.239978 3.877628 6.166966 6.654507 7.133885 6.292444 7.311279 3.434800 3.311392 7.397929 8.283015 8.327613 2.190133 5.728983 7.388768 1.096280 7.631379 6.009259 7.876586 7.704905 5.714571 7.537488 4.355548 4.176473 6.589885 7.708892 9.169479 9.241625 2.529621 5.636513 4.861286 6.610789 7.278726 8.250417 7.795182 0.000000 C17H20N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:20,21,18,16,17,19,12,13,14,22,10,11,15,7,8,9,6,5,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:42OOO1NN2CC3C3C3CCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s1s3s6;s4;s1s10;s7;s7;s8;s5s8;s12;s13;s16s17;s14;s4;s4;s5s19;s10;s10;s11;s11;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3918959 0.2182622 0.1708939 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= 14878 NPrTT= 75988 LenC2= 13269 LenP2D= 42052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.60D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -993.315386364754 -993.425494927045 -0.110108562291 -993.500816830284 -0.075321903239 -992.889377800080 0.611439030204 -993.610590394941 -0.721212594860 -993.661364206543 -0.050773811602 -993.664311236877 -0.002947030334 -993.664420049862 -0.000108812985 -993.664430867282 -0.000010817420 -993.664441760439 -0.000010893158 -993.664403844260 0.000037916179 -993.664404176461 -0.000000332201 -993.664404078052 0.000000098409 -993.664404347061 -0.000000269009 -993.664404370295 -0.000000023234 -993.664404371157 -0.000000000861 -993.664404371281 -0.000000000124 -993.664404371331 -0.000000000050 -993.664404371 18 9.888050439907e+02 -5.987550543484e+03 2.169818921251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541448. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.80D+02 6.43D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.23D+02 2.77D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.34D-01 6.08D-02. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.65D-04 1.12D-03. 85 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 4.43D-08 2.01D-05. 11 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 5.91D-12 2.62D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.97D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 603 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.659 13.243 191.475 -0.045 -9.457 167.839 412.522 25.245 321.412 -3.580 -39.159 346.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4575.700S 2017-11-19T22:12:56.000+01:00 -18.82450 -18.78181 -18.75956 -14.00131 -13.99442 -10.04594 -9.99034 -9.96950 -9.93899 -9.93243 -9.92625 -9.92401 -9.91939 -9.91805 -9.91341 -9.91183 -9.91157 -9.90791 -9.90759 -9.90659 -9.90581 -9.90243 -1.03027 -0.95802 -0.92861 -0.85823 -0.84483 -0.78074 -0.74396 -0.71849 -0.70079 -0.68345 -0.67410 -0.64214 -0.63934 -0.60840 -0.57104 -0.56132 -0.54907 -0.54209 -0.52568 -0.51065 -0.49261 -0.47330 -0.46430 -0.44818 -0.43615 -0.43301 -0.42780 -0.41975 -0.41666 -0.40885 -0.39468 -0.39380 -0.38513 -0.37803 -0.37324 -0.37095 -0.35889 -0.35464 -0.35123 -0.34650 -0.33599 -0.32834 -0.32543 -0.32262 -0.32202 -0.31346 -0.30554 -0.30164 -0.28630 -0.27330 -0.25892 -0.25540 -0.24024 -0.22644 -0.22320 -0.21955 -0.19704 -0.17212 -0.06781 -0.05882 -0.04949 -0.03560 -0.03336 0.03332 0.05437 0.06917 0.08248 0.09014 0.09666 0.09847 0.10048 0.10703 0.11347 0.11375 0.13015 0.13092 0.13356 0.13750 0.13995 0.14579 0.14811 0.15603 0.15700 0.16113 0.16345 0.16989 0.17346 0.17800 0.18669 0.18867 0.19220 0.20025 0.20543 0.21298 0.21500 0.22866 0.23323 0.24015 0.24680 0.24949 0.26070 0.26824 0.27108 0.27665 0.27900 0.28260 0.28704 0.30019 0.30340 0.31051 0.31566 0.32143 0.32466 0.33311 0.33971 0.34156 0.34722 0.35572 0.35811 0.35961 0.36393 0.36575 0.36855 0.37161 0.38110 0.38405 0.39421 0.39831 0.40599 0.40677 0.41541 0.42355 0.42474 0.43343 0.43958 0.44580 0.45202 0.47091 0.47977 0.48327 0.49206 0.50570 0.51069 0.51969 0.53213 0.54722 0.55629 0.56241 0.56777 0.59703 0.60167 0.61657 0.62820 0.63925 0.64505 0.64975 0.65792 0.67144 0.68127 0.70007 0.71428 0.72205 0.73899 0.74961 0.77153 0.79611 0.80642 0.82118 0.82893 0.84190 0.85492 0.88146 0.88390 0.89028 0.90449 0.91636 0.92413 0.93320 0.94833 0.95220 0.96187 0.97000 0.97393 0.98436 1.00894 1.01557 1.02756 1.03933 1.04681 1.06301 1.08691 1.09556 1.10180 1.12188 1.12587 1.14442 1.15134 1.16127 1.16531 1.19294 1.20390 1.20939 1.25840 1.28378 1.30188 1.31549 1.35480 1.39367 1.43101 1.43521 1.49072 1.51123 1.60011 1.72331 1.78451 1.82189 22.29154 22.39525 22.46705 22.48005 22.51722 22.54642 22.55862 22.56848 22.59409 22.59830 22.61617 22.65575 22.67996 22.69448 22.71134 22.74814 22.78187 31.51680 31.53719 41.51340 41.54635 41.58504 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 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 H H H H -0.241707 -0.459546 -0.269354 -0.124546 -0.017654 -0.113890 0.318824 0.489588 0.196729 -0.310216 -0.319692 -0.338719 -0.386434 -0.284158 -0.514352 -0.238277 -0.222496 -0.243529 -0.201595 -0.607730 -0.625337 -0.363501 0.191147 0.231307 0.247757 0.228584 0.257926 0.283812 0.266385 0.309260 0.371125 0.225871 0.227371 0.228177 0.228439 0.226820 0.250121 0.192143 0.227942 0.188759 0.254863 0.239780 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 O O O N N C C C C C C C C C C C C C C C C C -0.241707 -0.088421 -0.269354 -0.124546 -0.017654 -0.113890 0.318824 0.489588 0.196729 0.112238 0.156649 -0.080793 -0.102621 -0.017772 -0.205092 -0.012406 0.004874 -0.015352 0.026844 0.061354 0.046228 -0.123721 0.00000 2.15637036e-01 -7.62890669e-01 -1.15512728e+00 2.43658518e+02 1.32425934e+01 1.91475222e+02 -4.54174067e-02 -9.45681174e+00 1.67839189e+02 -6.3493 -0.0006 -0.0002 0.0002 3.2816 7.5984 17.0378 35.1945 48.2707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8561 35.1813 48.2637 53.6268 65.9620 74.7908 82.2857 93.5482 94.9800 147.3815 184.1556 210.7834 221.9847 223.2726 245.1076 260.0147 287.8127 291.3454 305.8493 330.2671 343.4372 372.8660 385.7371 396.6089 401.3381 419.6755 426.3531 456.5607 506.7224 528.8952 588.0002 592.3063 615.8419 619.0145 675.3512 689.7741 708.8740 726.8800 731.8573 757.5857 774.7046 817.6093 821.8045 862.7689 904.2328 917.4819 939.2818 940.5669 951.7395 967.8935 979.2506 987.1353 991.1173 992.5664 1001.8224 1008.6094 1015.2114 1027.5620 1032.0681 1037.1917 1059.3599 1075.9638 1086.6813 1093.7006 1114.2716 1138.4570 1150.7947 1170.5969 1180.3446 1187.2017 1194.2196 1201.2159 1222.1334 1245.7911 1275.6244 1279.4426 1303.7919 1313.0174 1345.9350 1354.0153 1362.7517 1374.5332 1381.6805 1409.2648 1421.0302 1433.3768 1436.9975 1452.2345 1458.4811 1467.2335 1470.3885 1475.5815 1476.6379 1484.2754 1485.7164 1557.4998 1584.0210 1591.5850 1602.7665 1611.1511 2831.0952 2864.9382 2880.8904 3033.4153 3035.4175 3039.9145 3043.9408 3071.7281 3088.4266 3092.7655 3114.0621 3123.8438 3127.1494 3135.1514 3142.8745 3150.5761 3162.0391 3165.1067 3174.2302 3406.1538 4.2705 4.0618 4.3456 4.7820 3.6491 4.2085 5.4889 3.7067 4.9822 3.8515 4.3318 1.7683 1.8142 1.6756 2.6946 2.7271 5.9099 5.2807 3.8628 2.9723 3.4759 2.4744 3.8547 3.2008 2.4639 2.1235 1.5175 3.2681 3.6069 2.8585 6.1881 6.2427 6.4162 7.5941 6.1104 6.5410 1.8177 2.1313 3.3174 3.0850 2.4287 3.7266 1.8020 1.2447 5.8094 2.4865 1.3909 1.8820 2.2120 2.5286 1.6412 1.7290 3.0874 1.4670 1.4228 3.1004 5.3382 2.3027 2.6231 1.6580 1.7373 1.9555 1.6429 1.4014 1.7245 1.4688 2.3392 1.0860 2.2361 1.2126 2.0314 2.3225 2.0483 1.4951 1.9922 1.4783 8.6606 1.3664 1.4231 1.3670 1.3513 1.3658 8.6411 2.0352 1.1389 2.2123 1.1203 1.0955 1.1077 1.1522 1.0678 1.6804 2.1638 1.0519 1.0534 5.3888 5.2141 6.3473 7.3174 6.6101 1.0705 1.0555 1.0552 1.0753 1.0748 1.0756 1.0688 1.0965 1.1014 1.1010 1.1082 1.0848 1.0880 1.0891 1.0915 1.0938 1.0975 1.0999 1.0963 1.0647 0.0007 0.0030 0.0060 0.0081 0.0094 0.0139 0.0219 0.0191 0.0265 0.0493 0.0866 0.0463 0.0527 0.0492 0.0954 0.1086 0.2884 0.2641 0.2129 0.1910 0.2416 0.2027 0.3379 0.2966 0.2338 0.2204 0.1625 0.4014 0.5457 0.4711 1.2605 1.2904 1.4337 1.7145 1.6420 1.8336 0.5381 0.6635 1.0469 1.0432 0.8588 1.4677 0.7170 0.5459 2.7986 1.2332 0.7230 0.9810 1.1805 1.3957 0.9273 0.9927 1.7868 0.8515 0.8413 1.8583 3.2416 1.4325 1.6462 1.0509 1.1487 1.3339 1.1431 0.9877 1.2615 1.1216 1.8252 0.8768 1.8355 1.0070 1.7069 1.9745 1.8025 1.3671 1.9100 1.4258 8.6739 1.3879 1.5189 1.4767 1.4786 1.5204 9.7193 2.3815 1.3550 2.6780 1.3630 1.3612 1.3883 1.4614 1.3602 2.1557 2.7799 1.3654 1.3700 7.7019 7.7081 9.4732 11.0751 10.1096 5.0553 5.1045 5.1600 5.8299 5.8348 5.8563 5.8348 6.0955 6.1894 6.2049 6.3318 6.2372 6.2689 6.3073 6.3523 6.3969 6.4650 6.4923 6.5082 7.2780 0.2942 0.1790 1.7673 1.4994 0.5442 0.4366 0.1360 0.6381 1.1945 0.4891 2.1994 0.3400 0.2316 1.5989 0.6516 1.5728 0.6084 15.2036 13.8783 10.2133 19.9094 24.2943 13.6689 2.9842 6.6345 0.9703 37.6475 14.0246 15.7134 4.8731 14.3052 4.1227 0.0077 21.0310 9.6787 4.4752 51.3709 49.4607 20.7401 11.0003 36.8786 10.8542 34.8709 0.4856 16.0970 11.5428 1.1657 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