Gaussian 09 GINC-KIMIK2076 CBGUSER 000232785 EM64L-G09RevD.01 15-Dec-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 270.22009999999983 0 1 AuxInfo=1/0/N:14,15,9,10,21,19,20,16,17,13,6,22,5,3,12,18,7,4,11,8,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47ON2CC3CC3C3C3CCC3C3C3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s5;s1s4;s3;s3;s2s6;s11;s8s12;s5;s5;s7;s7;;s16s18;s17s18;s12;s2s18;s3;s5;s6;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18057.inp" -scrdir="/scratch/" chk=000232785.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 000232785 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 16 14 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 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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 R48 1 1 2 2 3 3 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 8 47 11 22 4 9 10 23 6 8 7 14 15 24 11 25 16 17 13 26 27 28 29 30 31 12 13 21 32 33 34 35 36 37 38 19 39 20 40 19 20 22 41 42 43 44 45 46 1.3785 0.9877 1.429 1.2969 1.5141 1.5339 1.5343 1.1244 1.3949 1.4112 1.5173 1.5338 1.5338 1.1216 1.409 1.091 1.4042 1.4029 1.3996 1.0948 1.0949 1.0964 1.0961 1.0951 1.0944 1.4181 1.4006 1.4908 1.0856 1.0957 1.0952 1.0962 1.0962 1.0952 1.0957 1.395 1.0886 1.3953 1.0888 1.4057 1.4047 1.4796 1.0891 1.0928 1.1043 1.1005 1.0955 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 A83 8 11 4 4 4 9 9 10 3 3 6 7 7 7 14 14 15 4 4 11 5 5 16 1 1 4 3 3 3 26 26 27 3 3 3 29 29 30 2 2 6 11 11 13 8 8 12 5 5 5 33 33 34 5 5 5 36 36 37 7 7 19 7 7 20 19 19 20 16 16 18 17 17 18 12 12 12 43 43 44 2 2 18 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 47 22 9 10 23 10 23 23 6 8 8 14 15 24 15 24 24 11 25 25 16 17 17 4 13 13 26 27 28 27 28 28 29 30 31 30 31 31 6 12 12 13 21 21 12 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 20 40 40 20 22 22 18 41 41 18 42 42 43 44 45 44 45 45 18 46 46 111.7781 121.3627 110.5462 110.63 108.3146 111.3693 107.9397 107.9151 122.2269 120.7133 117.0596 110.4652 110.4564 108.8937 111.428 107.7434 107.7427 121.5267 119.0039 119.4597 119.6929 121.1558 119.1514 115.9817 121.3016 122.7167 112.0712 111.1091 110.9551 107.5206 107.3139 107.66 110.9756 111.014 112.0461 107.6283 107.5223 107.4499 122.0135 117.4763 120.3378 118.7273 121.0116 120.2519 119.6252 120.4028 119.9714 111.929 111.1576 111.1848 107.3633 107.2521 107.7358 111.1777 111.159 111.9267 107.7402 107.2505 107.3692 120.4963 120.022 119.4817 120.5254 119.8493 119.6253 119.2564 118.926 121.8173 120.2794 119.5325 120.1878 120.291 120.2433 119.4656 110.9429 110.8897 113.1643 106.0763 107.61 107.8327 119.9012 125.5128 114.5835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 47 47 22 22 11 11 9 9 10 10 23 23 4 4 4 10 10 10 23 23 23 4 4 4 9 9 9 23 23 23 3 3 8 8 3 3 6 6 14 14 15 15 24 24 7 7 7 15 15 15 24 24 24 7 7 7 14 14 14 24 24 24 4 4 25 25 5 5 17 17 5 5 16 16 1 1 4 4 2 2 6 6 11 11 21 21 11 11 11 13 13 13 7 7 39 39 7 7 40 40 20 20 22 22 19 19 22 22 19 19 20 20 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 8 8 11 11 22 22 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 12 12 12 12 13 13 13 13 21 21 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 4 13 6 12 18 46 6 8 6 8 6 8 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 25 11 25 1 13 1 13 16 17 16 17 16 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 12 2 12 19 39 19 39 20 40 20 40 12 32 12 32 13 21 13 21 8 32 8 32 43 44 45 43 44 45 18 41 18 41 18 42 18 42 16 41 16 41 17 42 17 42 2 46 2 46 179.2542 -0.7445 45.0597 -139.7012 -179.0399 1.5595 62.197 -117.6518 -61.6445 118.5067 -179.7329 0.4183 -64.3165 175.3685 55.6285 59.0983 -61.2168 179.0432 177.3844 57.0693 -62.6707 -55.3359 -174.9867 64.8715 -178.7029 61.6462 -58.4955 62.9962 -56.6546 -176.7963 -179.5054 -0.6447 0.3487 179.2094 -0.5408 179.4579 179.6029 -0.3985 -118.1472 61.8459 118.1149 -61.892 -0.0131 179.98 -64.4766 175.4726 55.4514 58.6986 -61.3522 178.6266 176.6875 56.6366 -63.3846 -55.4218 -175.4446 64.4976 -178.602 61.3751 -58.6826 63.4087 -56.6141 -176.6719 175.3904 0.2848 -3.4652 -178.5708 179.8979 -0.0984 -0.0953 179.9084 179.9923 0.0221 -0.0145 -179.9848 179.8017 0.0799 -0.1969 -179.9187 -176.2032 4.8944 -0.8804 -179.7828 0.8306 -179.4464 179.7416 -0.5354 -44.7999 72.809 -165.8705 136.3144 -106.0767 15.2437 0.1285 179.9165 -179.8751 -0.0871 0.0913 -179.7948 -179.9384 0.1755 -0.0511 -179.8377 -179.8346 0.3788 -0.0583 179.8287 179.7187 -0.3943 -167.0618 12.4017 13.1605 -167.376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 13342 LenP2D= 41084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.22D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00175 0.00314 0.00320 0.00326 0.00332 0.00829 0.00865 0.01376 0.01395 0.01432 0.01552 0.01726 0.01924 0.01959 0.01963 0.01990 0.02029 0.02037 0.02060 0.02072 0.02073 0.02085 0.02099 0.02107 0.02110 0.02123 0.02168 0.03297 0.03805 0.03879 0.04322 0.04818 0.04880 0.05396 0.05408 0.05469 0.05473 0.05529 0.05536 0.05538 0.05548 0.05617 0.05635 0.07189 0.07411 0.14350 0.14956 0.15307 0.15836 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16013 0.16039 0.16053 0.16152 0.16185 0.16247 0.16633 0.18141 0.18278 0.22011 0.22189 0.22857 0.23107 0.23290 0.24193 0.24816 0.24841 0.24921 0.24998 0.25037 0.25184 0.26087 0.28353 0.28846 0.28880 0.29033 0.29215 0.30877 0.31171 0.31371 0.31836 0.33005 0.33265 0.33376 0.33641 0.34086 0.34111 0.34115 0.34133 0.34168 0.34184 0.34212 0.34224 0.34230 0.34244 0.34262 0.34299 0.34496 0.34725 0.34829 0.34904 0.34952 0.35032 0.35404 0.36001 0.39470 0.41260 0.41502 0.41588 0.42638 0.43784 0.44675 0.45043 0.45294 0.45570 0.45959 0.46854 0.48713 0.49416 0.50421 0.68705 RFO step: Lambda=-5.02687599D-09. 1 2 0.00061435 0.00000018 0.00000010 0.00000001 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 R48 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 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.66979 1.86899 2.68140 2.47897 2.89210 2.93502 2.93105 2.08722 2.66567 2.68370 2.89145 2.93519 2.93320 2.09547 2.69103 2.07269 2.67959 2.69186 2.67563 2.09081 2.09039 2.08761 2.08794 2.09004 2.09092 2.70586 2.66494 2.86196 2.07697 2.08990 2.09001 2.08779 2.08761 2.08977 2.08969 2.66596 2.07314 2.65457 2.07257 2.68449 2.69198 2.78018 2.07450 2.06907 2.08628 2.09074 2.08612 2.10117 1.92666 2.13015 1.93521 1.95346 1.87282 1.93470 1.88065 1.88368 2.12633 2.11637 2.04002 1.94448 1.94997 1.87644 1.93356 1.87764 1.87807 2.14348 2.06891 2.06992 2.10833 2.11559 2.05925 2.04692 2.11810 2.11802 1.93916 1.92851 1.93871 1.88383 1.88252 1.88914 1.94045 1.92551 1.94536 1.88897 1.88356 1.87773 2.14722 2.05171 2.08250 2.06251 2.10407 2.11639 2.11947 2.08912 2.07459 1.93777 1.92912 1.94156 1.88144 1.88120 1.89066 1.94093 1.92797 1.93938 1.89140 1.88184 1.88023 2.11352 2.08066 2.08900 2.11657 2.08625 2.08037 2.06800 2.09084 2.12434 2.10576 2.09328 2.08415 2.10326 2.12009 2.05984 1.92535 1.94223 1.94403 1.85362 1.90944 1.88649 2.13584 2.12965 2.01745 3.12412 0.00058 0.59775 -2.60798 -3.06307 0.10373 1.17534 -1.93238 -0.99489 2.18057 -3.05830 0.11716 -1.09433 3.09829 1.00135 1.08652 -1.00404 -3.10097 -3.13908 1.05354 -1.04340 -0.99207 -3.08793 1.11029 3.12060 1.02474 -1.06022 1.06487 -1.03099 -3.11595 -3.10640 -0.01054 0.00273 3.09859 -0.02949 3.09405 -3.13882 -0.01528 -2.02566 1.11026 2.08441 -1.06286 0.02756 -3.11970 -1.10276 3.09337 0.99224 1.07955 -1.00751 -3.10864 3.12793 1.04087 -1.06026 -0.99141 -3.09229 1.10505 3.11257 1.01169 -1.07415 1.06446 -1.03642 -3.12227 3.09584 0.01946 0.00000 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0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00007 -0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00008 0.00001 -0.00033 -0.00036 0.00005 0.00006 0.00082 0.00096 0.00077 0.00091 0.00075 0.00089 0.00001 -0.00001 -0.00001 0.00010 0.00008 0.00008 0.00008 0.00007 0.00006 0.00013 0.00014 0.00016 0.00012 0.00013 0.00015 0.00014 0.00015 0.00017 0.00011 0.00012 -0.00002 -0.00001 -0.00002 -0.00012 0.00011 0.00002 -0.00069 -0.00055 -0.00071 -0.00057 -0.00065 -0.00051 -0.00008 -0.00007 -0.00006 -0.00014 -0.00014 -0.00012 -0.00012 -0.00011 -0.00009 -0.00012 -0.00012 -0.00015 -0.00015 -0.00015 -0.00019 -0.00018 -0.00018 -0.00021 -0.00002 0.00001 -0.00003 0.00000 0.00014 0.00014 0.00000 0.00000 -0.00013 -0.00016 0.00001 -0.00001 -0.00010 -0.00008 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00025 -0.00025 -0.00024 -0.00026 -0.00026 -0.00025 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00005 0.00024 0.00024 0.00028 0.00028 2.66974 1.86898 2.68130 2.47894 2.89212 2.93502 2.93103 2.08722 2.66565 2.68371 2.89146 2.93514 2.93322 2.09547 2.69106 2.07269 2.67957 2.69188 2.67563 2.09082 2.09040 2.08762 2.08794 2.09004 2.09092 2.70588 2.66494 2.86196 2.07697 2.08990 2.09001 2.08780 2.08761 2.08978 2.08969 2.66598 2.07314 2.65456 2.07257 2.68448 2.69199 2.78019 2.07450 2.06907 2.08629 2.09074 2.08613 2.10118 1.92667 2.13029 1.93515 1.95354 1.87280 1.93473 1.88062 1.88367 2.12636 2.11633 2.04002 1.94455 1.94986 1.87644 1.93360 1.87764 1.87807 2.14351 2.06888 2.06991 2.10837 2.11555 2.05925 2.04690 2.11813 2.11801 1.93914 1.92854 1.93871 1.88384 1.88252 1.88913 1.94046 1.92550 1.94540 1.88896 1.88356 1.87770 2.14729 2.05169 2.08246 2.06253 2.10408 2.11637 2.11948 2.08911 2.07459 1.93782 1.92912 1.94156 1.88141 1.88120 1.89064 1.94091 1.92799 1.93937 1.89141 1.88183 1.88026 2.11352 2.08069 2.08898 2.11657 2.08622 2.08039 2.06800 2.09085 2.12434 2.10577 2.09325 2.08416 2.10326 2.12010 2.05983 1.92537 1.94224 1.94403 1.85360 1.90942 1.88650 2.13584 2.12969 2.01741 3.12404 0.00060 0.59742 -2.60834 -3.06301 0.10379 1.17617 -1.93142 -0.99412 2.18148 -3.05755 0.11805 -1.09432 3.09828 1.00134 1.08662 -1.00396 -3.10090 -3.13900 1.05361 -1.04333 -0.99194 -3.08780 1.11045 3.12072 1.02486 -1.06007 1.06501 -1.03084 -3.11578 -3.10629 -0.01042 0.00271 3.09858 -0.02951 3.09393 -3.13871 -0.01526 -2.02636 1.10971 2.08370 -1.06342 0.02691 -3.12021 -1.10283 3.09330 0.99219 1.07941 -1.00764 -3.10876 3.12781 1.04076 -1.06035 -0.99153 -3.09241 1.10490 3.11242 1.01153 -1.07434 1.06428 -1.03661 -3.12248 3.09582 0.01948 -0.00002 -3.07637 3.13731 -0.00450 0.00107 -3.14074 -3.13767 0.00223 -0.00145 3.13844 3.12820 -0.00925 0.00550 -3.13196 -3.10863 0.05485 -0.02873 3.13475 0.01690 -3.12880 3.13644 -0.00926 -0.81179 1.24100 -2.93576 2.35237 -1.87802 0.22840 0.00087 3.14016 -3.14050 -0.00122 -0.00010 3.14012 -3.14000 0.00022 -0.00241 3.14147 3.13948 0.00018 0.00203 -3.13824 -3.13987 0.00305 -3.10484 0.01305 0.03706 -3.12823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.002821 0.000614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.498755e-09 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 R48 1 1 2 2 3 3 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 8 47 11 22 4 9 10 23 6 8 7 14 15 24 11 25 16 17 13 26 27 28 29 30 31 12 13 21 32 33 34 35 36 37 38 19 39 20 40 19 20 22 41 42 43 44 45 46 1.4128 0.989 1.4189 1.3118 1.5304 1.5531 1.551 1.1045 1.4106 1.4202 1.5301 1.5532 1.5522 1.1089 1.424 1.0968 1.418 1.4245 1.4159 1.1064 1.1062 1.1047 1.1049 1.106 1.1065 1.4319 1.4102 1.5145 1.0991 1.1059 1.106 1.1048 1.1047 1.1059 1.1058 1.4108 1.0971 1.4047 1.0968 1.4206 1.4245 1.4712 1.0978 1.0949 1.104 1.1064 1.1039 1.1119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 A83 8 11 4 4 4 9 9 10 3 3 6 7 7 7 14 14 15 4 4 11 5 5 16 1 1 4 3 3 3 26 26 27 3 3 3 29 29 30 2 2 6 11 11 13 8 8 12 5 5 5 33 33 34 5 5 5 36 36 37 7 7 19 7 7 20 19 19 20 16 16 18 17 17 18 12 12 12 43 43 44 2 2 18 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 47 22 9 10 23 10 23 23 6 8 8 14 15 24 15 24 24 11 25 25 16 17 17 4 13 13 26 27 28 27 28 28 29 30 31 30 31 31 6 12 12 13 21 21 12 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 20 40 40 20 22 22 18 41 41 18 42 42 43 44 45 44 45 45 18 46 46 110.3894 122.0487 110.8793 111.9248 107.3048 110.8503 107.7534 107.9269 121.8295 121.2592 116.8846 111.4108 111.7252 107.5122 110.785 107.5807 107.6055 122.8123 118.5397 118.5975 120.7986 121.2143 117.9863 117.28 121.358 121.3537 111.1057 110.4956 111.0801 107.9356 107.8606 108.2398 111.1796 110.3237 111.461 108.2299 107.92 107.5861 123.0265 117.5545 119.3186 118.173 120.5545 121.2603 121.4368 119.6977 118.8652 111.0261 110.5304 111.2434 107.7985 107.7851 108.3266 111.2072 110.4647 111.1183 108.3694 107.8216 107.7295 121.0961 119.2133 119.6906 121.2706 119.5331 119.1963 118.4877 119.7964 121.7158 120.6512 119.9359 119.4128 120.5079 121.4721 118.0199 110.3144 111.2816 111.3848 106.2048 109.4026 108.0882 122.3744 122.0198 115.5913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 47 47 22 22 11 11 9 9 10 10 23 23 4 4 4 10 10 10 23 23 23 4 4 4 9 9 9 23 23 23 3 3 8 8 3 3 6 6 14 14 15 15 24 24 7 7 7 15 15 15 24 24 24 7 7 7 14 14 14 24 24 24 4 4 25 25 5 5 17 17 5 5 16 16 1 1 4 4 2 2 6 6 11 11 21 21 11 11 11 13 13 13 7 7 39 39 7 7 40 40 20 20 22 22 19 19 22 22 19 19 20 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 8 8 11 11 22 22 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 12 12 12 12 13 13 13 13 21 21 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 4 13 6 12 18 46 6 8 6 8 6 8 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 25 11 25 1 13 1 13 16 17 16 17 16 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 12 2 12 19 39 19 39 20 40 20 40 12 32 12 32 13 21 13 21 8 32 8 32 43 44 45 43 44 45 18 41 18 41 18 42 18 42 16 41 16 41 17 42 17 42 2 46 2 178.9991 0.0334 34.2485 -149.4264 -175.5008 5.9433 67.3422 -110.7173 -57.0028 124.9377 -175.2277 6.7128 -62.7007 177.5189 57.3733 62.2533 -57.5271 -177.6727 -179.8561 60.3635 -59.7821 -56.8413 -176.9256 63.6151 178.7974 58.7132 -60.7462 61.0126 -59.0716 -178.531 -177.9836 -0.6041 0.1566 177.5361 -1.6897 177.2761 -179.8412 -0.8755 -116.0619 63.6131 119.4278 -60.8971 1.5792 -178.7458 -63.1833 177.237 56.8513 61.8537 -57.726 -178.1118 179.217 59.6373 -60.7484 -56.8037 -177.1754 63.3146 178.3371 57.9655 -61.5445 60.989 -59.3827 -178.8927 177.3784 1.1152 0.0002 -176.2629 179.7465 -0.2656 0.0612 -179.9509 -179.7676 0.1364 -0.0837 179.8203 179.2383 -0.5254 0.3148 -179.4489 -178.1131 3.1416 -1.6467 179.608 0.9689 -179.2655 179.7049 -0.5295 -46.4983 71.1185 -168.1931 134.7956 -107.5876 13.1008 0.0497 179.9162 -179.9381 -0.0716 -0.0048 179.9149 -179.9091 0.0106 -0.1374 179.9954 179.8776 0.0104 0.1152 -179.8073 -179.9001 0.1774 -177.9081 0.7343 2.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 270.22009999999983 AuxInfo=1/0/N:14,15,9,10,21,19,20,16,17,13,6,22,5,3,12,18,7,4,11,8,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47ON2CC3CC3C3C3CCC3C3C3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s5;s1s4;s3;s3;s2s6;s11;s8s12;s5;s5;s7;s7;;s16s18;s17s18;s12;s2s18;s3;s5;s6;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.578668 0.000000 2.789158 5.028758 0.000000 2.365622 3.760387 1.514124 0.000000 12.131354 6.578079 11.026631 10.094475 0.000000 3.630178 2.482319 2.547770 1.394948 8.701176 0.000000 10.622412 5.084047 9.537921 8.585150 1.517307 7.193078 0.000000 1.378484 4.200798 2.542979 1.411210 10.758658 2.393420 9.251419 0.000000 3.860967 5.383455 1.533945 2.505162 10.999518 3.113545 9.565296 3.583801 0.000000 3.865695 5.430675 1.534253 2.506686 10.959706 3.110756 9.493821 3.591623 2.534169 0.000000 4.152025 1.428998 3.846818 2.446732 7.990843 1.408964 6.487993 2.774244 4.417536 4.422268 0.000000 3.690989 2.433694 4.368645 2.854860 8.855735 2.452445 7.390548 2.420467 5.115193 5.130809 1.418072 0.000000 2.421538 3.713358 3.846596 2.466873 10.226846 2.803019 8.748793 1.399603 4.766142 4.778777 2.425268 1.400615 0.000000 12.691796 7.203329 11.442482 10.596779 1.533810 9.211869 2.506430 11.333303 11.210299 11.460287 8.600987 9.530417 10.876429 0.000000 12.674297 7.116718 11.869700 10.800543 1.533817 9.429912 2.506302 11.297007 11.938954 11.883256 8.533738 9.195954 10.593971 2.534584 0.000000 10.149843 4.824420 8.908178 8.050352 2.526819 6.678367 1.404206 8.806876 9.047417 8.665908 6.123785 7.133227 8.428084 3.572764 3.572402 0.000000 9.830098 4.269938 8.944018 7.893186 2.544180 6.521872 1.402887 8.455982 8.922629 9.116363 5.695379 6.497772 7.870295 3.098913 3.099137 2.420553 0.000000 7.835814 2.405019 6.806703 5.797237 4.333625 4.413335 2.816397 6.472795 6.997955 6.823292 3.739247 4.771710 6.067938 5.081815 5.082425 2.428905 2.428459 0.000000 8.806450 3.653429 7.565988 6.704692 3.814685 5.350267 2.430219 7.478696 7.796900 7.314931 4.856609 5.926430 7.167578 4.738016 4.738822 1.394991 2.795609 1.405726 0.000000 8.434940 2.879769 7.608520 6.514800 3.826497 5.153294 2.429689 7.060997 7.652208 7.844540 4.302395 5.141665 6.500593 4.392056 4.392048 2.795708 1.395296 1.404746 2.424770 0.000000 4.929107 2.847545 5.859387 4.345627 8.522412 3.823070 7.149823 3.789154 6.561186 6.576359 2.532135 1.490780 2.507595 9.279354 8.618278 7.075329 6.181959 4.855349 6.036391 4.955830 0.000000 6.390709 1.296897 5.404800 4.351387 5.812693 2.985324 4.295641 5.039923 5.744025 5.466707 2.377615 3.541515 4.739813 6.517503 6.520278 3.771920 3.795435 1.479554 2.485378 2.520694 3.958376 0.000000 2.244623 5.893424 1.124440 2.151030 12.070533 3.445361 10.572252 2.592343 2.163308 2.163250 4.597430 4.825744 3.991729 12.506095 12.862087 9.956425 9.936213 7.810380 8.601405 8.578133 6.285860 6.378200 0.000000 12.637913 7.164368 11.410220 10.551134 1.121612 9.163597 2.159256 11.277768 11.428056 11.195735 8.539303 9.462557 10.810692 2.158506 2.158503 2.580955 3.450828 4.807367 3.974924 4.588935 9.198612 6.250892 12.470957 0.000000 4.508898 2.716472 2.750863 2.147523 8.278787 1.090961 6.796298 3.386973 2.982678 2.984657 2.165024 3.436521 3.893845 8.710210 9.159355 6.202467 6.249892 4.110381 4.895036 4.955536 4.695127 2.799997 3.823257 8.675270 0.000000 4.646970 4.903994 2.193981 2.815453 10.098580 2.905970 8.697765 4.084353 1.094773 2.802435 4.188940 5.141499 5.090101 10.253500 11.106794 8.184029 8.109235 6.243853 6.986720 6.899734 6.526661 5.105503 3.097390 10.507786 2.428671 0.000000 4.497156 6.433399 2.182081 3.462699 11.848152 4.146310 10.439123 4.468553 1.094884 2.804643 5.484985 6.172422 5.734692 12.011538 12.852152 9.871958 9.857481 7.929499 8.638118 8.622367 7.630947 6.706996 2.484656 12.229947 3.921175 1.766070 0.000000 3.721576 5.466697 2.181295 2.731031 11.215199 3.378323 9.791622 3.502845 1.096402 3.491546 4.478949 4.992783 4.576662 11.363738 12.082990 9.418229 9.010302 7.257273 8.203920 7.732052 6.368903 6.034220 2.520087 11.738789 3.455579 1.764956 1.768959 0.000000 3.730790 5.540667 2.181570 2.730885 11.142295 3.369430 9.665855 3.515083 3.491290 1.096066 4.482173 5.016277 4.596741 11.776857 11.982629 8.776872 9.330391 6.960917 7.399444 8.049333 6.391591 5.570157 2.522306 11.343229 3.453638 3.806535 3.813933 4.336050 0.000000 4.496832 6.476710 2.181357 3.463100 11.814677 4.145601 10.375799 4.472394 2.806834 1.095142 5.489943 6.185219 5.743375 12.259443 12.802731 9.514663 10.044070 7.773743 8.193100 8.803805 7.643874 6.465123 2.480570 12.009854 3.926175 3.171215 2.633266 3.814003 1.768538 0.000000 4.654641 4.964274 2.193667 2.821207 10.058319 2.908543 8.621252 4.096619 2.797324 1.094411 4.201009 5.164880 5.108932 10.539371 11.050302 7.749731 8.334507 6.046152 6.429793 7.125341 6.550233 4.786285 3.096661 10.250036 2.435226 2.620678 3.159112 3.804382 1.766750 1.765187 0.000000 2.676085 4.588773 4.705045 3.444288 10.967485 3.888460 9.518914 2.162208 5.646589 5.661019 3.414303 2.158540 1.085559 11.651950 11.216794 9.257172 8.597153 6.921434 8.035177 7.262639 2.716307 5.659981 4.647714 11.581250 4.979316 6.068424 6.561464 5.363844 5.388063 6.571296 6.088919 0.000000 12.432651 6.986467 11.311941 10.413243 2.192777 9.050255 2.815481 11.080740 11.023323 11.476422 8.376364 9.229073 10.570807 1.095664 2.798299 4.077751 2.882808 5.102908 5.060442 4.157450 8.917945 6.482299 12.346480 3.092327 8.619170 10.096251 11.857263 11.072246 11.828051 12.300696 10.609789 11.305789 0.000000 13.784952 8.285447 12.522123 11.688421 2.182790 10.302547 3.465303 12.425116 12.275047 12.512494 9.687880 10.600712 11.954172 1.095176 2.807284 4.455687 4.131481 6.139820 5.707997 5.459077 10.305333 7.587619 13.590547 2.478169 9.789571 11.305307 13.058458 12.432856 12.825628 13.295915 11.575187 12.715912 1.765245 0.000000 12.450180 7.099992 10.990230 10.266928 2.183877 8.895997 2.733367 11.116130 10.673753 10.952521 8.443843 9.493147 10.791318 1.096163 3.493225 3.498631 3.367078 4.969813 4.557818 4.458820 9.413922 6.331852 12.078717 2.523569 8.285976 9.672892 11.410537 10.877104 11.335673 11.687440 9.993133 11.635850 1.764780 1.769857 0.000000 12.419178 6.948372 11.740129 10.623895 2.183814 9.278557 2.732876 11.052244 11.950098 11.698590 8.325741 8.909896 10.298454 3.493187 1.096189 3.497751 3.367041 4.970486 4.558934 4.458381 8.267598 6.336336 12.702357 2.523639 9.077136 11.169981 12.883398 12.131791 11.698761 12.645307 10.897001 10.878500 3.803576 3.817689 4.340312 0.000000 13.768188 8.207236 12.929103 11.880811 2.182804 10.505707 3.465193 12.390683 12.970009 12.916284 9.625824 10.288870 11.687372 2.807483 1.095164 4.455275 4.131735 6.140316 5.708595 5.459119 9.689902 7.590064 13.931810 2.478035 10.207013 12.114768 13.865863 13.119341 13.022275 13.818158 12.060532 12.302201 3.164410 2.636333 3.817755 1.769916 0.000000 12.414420 6.894449 11.757661 10.627292 2.192746 9.279304 2.815455 11.042628 11.786661 11.912278 8.305276 8.872187 10.270718 2.798137 1.095653 4.077541 2.883180 5.103709 5.061376 4.157602 8.205045 6.485366 12.718505 3.092290 9.087148 10.988531 12.734545 11.832264 12.039647 12.859379 11.133532 10.842298 2.615639 3.163898 3.803560 1.764774 1.765292 0.000000 10.934116 5.770608 9.583894 8.812751 2.726445 7.469305 2.164812 9.617167 9.750806 9.192770 7.004924 8.035508 9.294528 3.808291 3.806740 1.088580 3.409933 3.411668 2.150747 3.884271 8.010457 4.635293 10.639646 2.305688 6.932331 8.870379 10.516483 10.203895 9.269286 9.985939 8.234973 10.132681 4.544917 4.502415 3.679582 3.676706 4.500876 4.543664 0.000000 10.402782 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3.441286 10.572833 2.604174 2.162950 2.163401 4.625826 4.863603 4.018275 12.580060 12.944680 9.841300 10.014337 7.767825 8.458336 8.666777 6.350377 6.348135 0.000000 12.757132 7.241833 11.343489 10.561089 1.108873 9.159208 2.142865 11.366950 11.382609 11.048384 8.598365 9.609770 10.942110 2.163933 2.163340 2.594955 3.456685 4.846367 4.004217 4.608539 9.431492 6.285519 12.394785 0.000000 4.575101 2.731803 2.762405 2.161303 8.285117 1.096820 6.789442 3.407574 3.086697 2.948742 2.173961 3.450936 3.891218 8.797584 9.216516 6.074370 6.322919 4.051741 4.722305 5.046562 4.729819 2.746868 3.809638 8.600949 0.000000 4.638626 4.969480 2.207706 2.826882 10.130939 2.960846 8.723792 4.053519 1.106410 2.835728 4.224133 5.133935 5.040594 10.364627 11.228477 8.041199 8.269783 6.238018 6.809105 7.085113 6.531514 5.117634 3.095151 10.423854 2.531080 0.000000 4.525535 6.521112 2.199778 3.501231 11.871326 4.214197 10.458082 4.484911 1.106189 2.788282 5.559037 6.224768 5.751618 12.129629 12.967673 9.705369 10.028692 7.921216 8.441020 8.818591 7.701141 6.719862 2.507599 12.120244 3.996628 1.789299 0.000000 3.645808 5.639408 2.206104 2.783430 11.398064 3.511518 9.963878 3.470318 1.104717 3.523055 4.605262 5.046741 4.551387 11.596827 12.388275 9.420951 9.312017 7.376183 8.166286 8.046726 6.437472 6.148793 2.511812 11.803641 3.627741 1.787257 1.791377 0.000000 3.962777 5.565104 2.205637 2.799268 11.092406 3.392060 9.612380 3.674597 3.524675 1.104890 4.562399 5.167791 4.770866 11.822917 11.942676 8.642557 9.330167 6.894708 7.253486 8.069803 6.576558 5.547446 2.522192 11.226565 3.410435 3.852969 3.804701 4.380832 0.000000 4.664904 6.497928 2.195588 3.509314 11.724914 4.166534 10.287117 4.573462 2.794441 1.106000 5.547865 6.286434 5.852165 12.282100 12.743287 9.295576 10.060168 7.683751 7.960826 8.850919 7.774141 6.424280 2.497199 11.820011 3.899637 3.180461 2.569881 3.802209 1.791251 0.000000 4.805535 4.951564 2.210383 2.857265 9.948676 2.905137 8.508043 4.181350 2.828373 1.106467 4.228137 5.237050 5.187884 10.542668 10.959599 7.517059 8.311484 5.924464 6.176569 7.131686 6.647028 4.714305 3.098259 10.053320 2.369989 2.659162 3.152653 3.852660 1.788119 1.785215 0.000000 2.707329 4.600837 4.751127 3.461830 11.134925 3.894259 9.670416 2.180511 5.631747 5.797140 3.434724 2.166381 1.099083 11.729917 11.496366 9.437845 8.665752 7.006198 8.200461 7.302349 2.746882 5.728835 4.694044 11.759850 4.990192 6.014725 6.579336 5.312013 5.604233 6.714057 6.197803 0.000000 12.557891 7.042356 11.438028 10.524700 2.206414 9.148614 2.839205 11.170653 11.231024 11.552009 8.415751 9.242361 10.596158 1.105928 2.830623 4.103487 2.932467 5.162361 5.099774 4.208626 8.877926 6.531674 12.456305 3.096184 8.737590 10.275486 12.060173 11.373242 11.892621 12.374351 10.651855 11.313390 0.000000 13.938903 8.384315 12.619062 11.800864 2.200151 10.403914 3.506807 12.545947 12.426401 12.555656 9.768067 10.688589 12.043580 1.105985 2.789833 4.514231 4.197042 6.234040 5.784752 5.535964 10.383253 7.675262 13.672387 2.502741 9.884587 11.426474 13.184504 12.677179 12.874367 13.321673 11.583064 12.806946 1.787186 0.000000 12.582649 7.198066 11.084465 10.372308 2.208324 8.998114 2.792138 11.217116 10.797716 11.024411 8.516504 9.558116 10.852719 1.104811 3.524919 3.547201 3.471738 5.082727 4.633313 4.572895 9.462059 6.440933 12.154959 2.520142 8.392973 9.769528 11.512103 11.070044 11.427927 11.741399 10.038270 11.692302 1.786085 1.792268 0.000000 12.730846 7.173300 11.831520 10.796610 2.206862 9.419698 2.796302 11.330755 12.114035 11.643860 8.547646 9.256684 10.639456 3.524810 1.104717 3.596057 3.440851 5.099112 4.678964 4.557144 8.726980 6.458579 12.791821 2.520563 9.128793 11.286130 12.982085 12.451107 11.637067 12.553770 10.774657 11.283755 3.850520 3.803905 4.383559 0.000000 14.019140 8.373559 13.010975 12.022839 2.198290 10.621314 3.508792 12.607264 13.118660 12.879000 9.785631 10.534266 11.933741 2.790383 1.105861 4.535526 4.184126 6.242596 5.805592 5.530263 10.001870 7.684802 14.009378 2.499435 10.260068 12.218101 13.961837 13.407804 12.983573 13.748456 11.964021 12.592927 3.166043 2.567203 3.802994 1.792574 0.000000 12.655451 7.034394 11.889625 10.787263 2.206566 9.409282 2.846522 11.247316 12.023420 11.921193 8.442238 9.062140 10.471849 2.829184 1.105815 4.133789 2.916977 5.178945 5.130745 4.205375 8.416973 6.549284 12.843850 3.096306 9.180408 11.183490 12.939234 12.214314 12.021714 12.854881 11.085566 11.066778 2.654751 3.160894 3.850845 1.786334 1.786210 0.000000 11.028939 5.853396 9.415474 8.761297 2.760013 7.405405 2.175467 9.685737 9.559272 8.949832 7.063790 8.223716 9.448826 3.838408 3.879481 1.097059 3.432523 3.450344 2.174164 3.916571 8.336722 4.674810 10.466583 2.324392 6.753403 8.633779 10.238553 10.116547 9.091707 9.684213 7.934169 10.355817 4.562909 4.550700 3.695574 3.768262 4.582811 4.602026 0.000000 10.560282 4.987763 9.806833 8.696767 2.780716 7.337671 2.184534 9.160202 9.831670 10.019357 6.380638 7.037402 8.429667 3.052798 3.012577 3.433326 1.096755 3.444440 3.912209 2.163151 6.520604 4.690178 10.752410 3.836300 7.145949 9.007498 10.776717 9.931981 10.229530 10.959505 9.237056 9.070962 2.478335 3.975163 3.566477 3.504095 3.945872 2.430181 4.343411 0.000000 8.678267 4.018789 7.013936 6.402136 4.740472 5.108301 3.454079 7.384289 7.318180 6.496527 4.970057 6.228809 7.308659 5.693666 5.728575 2.177400 3.913263 2.180557 1.097776 3.441192 6.656352 2.709768 8.042167 4.680116 4.441680 6.489018 8.009729 7.951186 6.596398 7.276968 5.514786 8.278111 6.089548 6.627216 5.424315 5.485426 6.655341 6.128114 2.501981 5.009985 0.000000 8.065230 2.593305 7.520468 6.303480 4.759132 4.999561 3.464661 6.671081 7.660808 7.893627 3.930466 4.542227 5.925139 5.204755 5.189366 3.914232 2.185883 2.166465 3.428220 1.094905 4.158932 2.727248 8.400209 5.591590 5.008019 6.969062 8.677037 7.706268 8.081137 8.892273 7.253762 6.594157 4.744005 6.254462 5.343547 5.314174 6.242495 4.731215 5.011254 2.511478 4.333607 0.000000 5.766636 2.638846 6.397014 4.899591 8.001900 4.145877 6.670563 4.547036 6.860825 7.188421 2.780094 2.161819 3.346425 8.514221 8.212143 6.842822 5.455848 4.535002 5.923670 4.246433 1.104014 3.853501 6.924287 8.793907 4.862498 6.631191 7.965518 6.637255 7.193594 8.251195 7.006663 3.633541 7.972297 9.544087 8.649066 8.128778 9.275517 7.640879 7.893734 5.646137 6.441247 3.324767 0.000000 5.606426 3.018107 6.427172 4.914461 8.412343 4.274162 7.054568 4.447682 7.253731 6.979259 2.958207 2.175786 3.205958 9.202266 8.498914 7.023270 6.035103 4.806810 6.020221 4.833078 1.106374 3.992085 6.867478 9.083236 5.067583 7.134106 8.316683 7.209064 6.715304 8.075930 6.868593 3.390588 8.804386 10.211286 9.401869 8.184139 9.580071 8.041593 7.981782 6.378577 6.363536 4.176498 1.767670 0.000000 5.006201 3.933539 6.417063 4.916442 9.687712 4.633770 8.342184 4.077053 7.112564 7.316257 3.471890 2.175216 2.666881 10.278807 9.816221 8.409971 7.179337 6.068629 7.392650 5.956266 1.103930 5.157391 6.669947 10.442614 5.592925 7.160735 8.178650 6.808316 7.158694 8.353345 7.395558 2.409458 9.748906 11.301331 10.427224 9.628540 10.881477 9.245303 9.419125 7.381795 7.758517 5.093303 1.802015 1.789173 0.000000 6.296575 2.122234 4.892116 4.071831 6.414681 2.766952 4.911570 4.986323 5.390285 4.649582 2.669276 3.977841 4.946935 7.211642 7.237076 4.075771 4.650101 2.194067 2.667364 3.492323 4.699775 1.111890 5.870327 6.662200 2.322239 4.743062 6.230659 5.938058 4.725885 5.609272 3.859147 5.951100 7.282764 8.264892 6.967935 7.010423 8.286079 7.314207 4.754254 5.613969 2.401485 3.821427 4.695342 4.582942 5.767663 0.000000 0.989028 6.076704 3.847458 3.254583 12.752548 4.396989 11.241002 1.986901 4.786912 4.991581 4.685286 3.914652 2.510059 13.311826 13.292651 10.807181 10.368160 8.428133 9.465735 8.966530 4.947462 7.009273 3.275580 13.273908 5.363584 5.550254 5.458001 4.458407 4.831877 5.626334 5.750123 2.323282 12.978280 14.411907 13.122910 13.086055 14.394216 12.963202 11.627652 10.889103 9.325711 8.378566 5.763320 5.547408 4.725815 6.927671 0.000000 0.6268599 0.0948689 0.0863778 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= 256 256 256 256 256 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 13279 LenP2D= 40816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.38D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 256 256 256 256 256 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -905.408105803720 -905.580762716948 -0.172656913227 -905.845761243184 -0.264998526236 -905.850619384049 -0.004858140865 -905.866630462785 -0.016011078736 -905.867971452317 -0.001340989532 -905.868068508887 -0.000097056571 -905.868082817758 -0.000014308871 -905.868086194224 -0.000003376466 -905.868177680830 -0.000091486606 -905.868187657767 -0.000009976937 -905.868186825356 0.000000832411 -905.868187813032 -0.000000987676 -905.868187821646 -0.000000008614 -905.868187822534 -0.000000000888 -905.868187822664 -0.000000000130 -905.868187822704 -0.000000000040 -905.868187823 17 9.019963036774e+02 -5.398960103517e+03 1.944682527911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42667596e-01 -2.94604375e-01 2.63277525e-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 45 46 47 8 7 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 1 1 1 1 1 1 1 -0.027158888 -0.002901116 -0.000382600 -0.016164688 -0.008905640 -0.000888361 -0.013469846 -0.002636903 -0.000322487 -0.005009459 -0.002314240 0.000460121 0.002694695 0.003539660 0.006568445 0.003129681 0.003182737 0.002240008 0.013034447 0.004714433 0.007488827 0.004419110 0.003798476 0.001430877 -0.002294783 0.001640352 -0.004540271 -0.002679693 0.000482951 0.004369373 0.014094905 0.001143444 -0.004050754 -0.002732756 -0.002637038 -0.003116225 0.005130383 0.004761460 0.000619237 0.002806381 0.004607636 -0.002001079 0.003543807 -0.003990206 0.002069525 0.001458360 0.001620093 0.004101371 -0.001944586 -0.003404989 -0.005666344 -0.017101972 0.003671930 0.005433719 -0.002119413 0.003593848 0.004478670 -0.000695290 -0.006591885 -0.011537929 0.012694203 -0.006402835 -0.003735678 0.020064309 0.003622354 -0.001822590 0.012091827 0.002402117 0.000210110 -0.004330532 -0.003206710 -0.005807487 0.002812891 0.002828032 -0.000611493 0.007261543 0.002119712 0.000921238 -0.004571647 0.005857022 0.001316080 -0.001105776 -0.002549196 -0.005063850 -0.000901007 -0.003957017 0.004469705 -0.004479729 0.005819257 0.000336014 0.007550627 0.002402096 -0.000426672 -0.003314683 -0.007563241 -0.000981936 -0.002322486 -0.003698575 -0.005175819 0.007344746 0.000268745 -0.000021718 -0.002456651 0.005372301 0.000668971 -0.001626766 -0.003162267 0.004744181 0.007269276 0.000936143 -0.000323409 -0.002545690 -0.002045943 -0.005971212 0.004056365 0.001883093 0.003299586 0.002115774 -0.001636191 -0.004231834 -0.003946896 0.001849374 0.004064688 -0.002861015 0.000106312 0.000429014 0.001243953 0.001440859 0.000804442 0.002647997 -0.002042564 0.003114406 -0.005367181 -0.003116706 -0.000503616 -0.006276907 -0.000682903 0.003627611 0.000013059 -0.000218273 -0.000082856 0.027158888 0.005607284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -905.877417400492 -905.877432355481 -0.000014954989 -905.877432314950 0.000000040531 -905.877432419020 -0.000000104070 -905.877432423535 -0.000000004515 -905.877432426751 -0.000000003216 -905.877432426839 -0.000000000088 -905.877432426876 -0.000000000037 -905.877432427 8 9.010948865847e+02 -5.364737285201e+03 1.928059649802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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 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 -18.790691 -13.992859 -9.961159 -9.937707 -9.926131 -9.913934 -9.912481 -9.912242 -9.910276 -9.908228 -9.905074 -9.904251 -9.902719 -9.902219 -9.901606 -9.898728 -9.897960 -9.884592 -9.884570 -9.881751 -9.876758 -9.875340 -0.966734 -0.849059 -0.782366 -0.769678 -0.730138 -0.722836 -0.681596 -0.676874 -0.674207 -0.653818 -0.615088 -0.614174 -0.605457 -0.592164 -0.559088 -0.552162 -0.536931 -0.518447 -0.503008 -0.497755 -0.473722 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0.374563 0.381608 0.382684 0.390106 0.393733 0.397130 0.401783 0.411696 0.415590 0.416278 0.422422 0.429357 0.439125 0.440453 0.443456 0.446276 0.452737 0.456577 0.460657 0.462453 0.474369 0.476677 0.486684 0.503370 0.510399 0.514188 0.530730 0.533578 0.549069 0.559142 0.568257 0.580434 0.588655 0.598857 0.615564 0.623971 0.635379 0.641310 0.654711 0.661056 0.683330 0.691786 0.720842 0.721972 0.728879 0.746493 0.763763 0.769806 0.781619 0.823785 0.844518 0.876033 0.878881 0.888247 0.907765 0.918732 0.935536 0.946282 0.950950 0.963371 0.964233 0.975574 0.999543 1.002097 1.004035 1.017714 1.042799 1.055055 1.074885 1.080323 1.086521 1.099738 1.099953 1.107633 1.110160 1.118239 1.120564 1.127453 1.133935 1.138077 1.152187 1.166486 1.183053 1.186729 1.205464 1.218116 1.230668 1.250265 1.253929 1.285270 1.320279 1.323350 1.364069 1.389505 1.405686 1.455545 1.489170 1.539181 1.737457 22.312165 22.352562 22.514796 22.552657 22.562183 22.576039 22.584830 22.622762 22.623908 22.632411 22.633424 22.646238 22.682446 22.684716 22.691905 22.715576 22.729739 22.747129 22.792897 22.817146 31.573886 41.523406 29.116977 22.045371 15.955783 15.954261 15.954464 15.955547 15.954073 15.955068 15.958778 15.954543 15.954188 15.954546 15.954215 15.953554 15.954060 15.953108 15.958657 15.956882 15.957479 15.955890 15.957221 15.957218 2.577634 1.894518 1.483797 1.575891 1.444698 1.440925 1.600594 1.476485 1.599769 1.748113 1.501135 1.349380 1.349443 1.619253 1.507402 1.377478 1.581759 1.534121 1.315849 1.501390 1.555361 1.259461 1.128081 1.368046 1.257173 1.242524 1.210891 1.201360 1.145123 1.116113 1.158083 1.083427 1.193778 1.015925 1.036347 1.569584 1.419206 1.106117 1.150777 1.259272 1.152786 1.104494 1.275793 1.608539 1.279858 1.319213 1.264163 1.225378 1.421699 1.299300 1.479323 1.330035 1.386273 1.138410 1.487187 1.244266 1.654938 1.647619 1.584136 1.365306 1.426459 1.646440 1.719748 1.471828 1.155678 1.146777 1.438120 1.178811 1.623461 1.574390 1.098983 0.998642 1.129930 1.249906 1.143664 1.153969 1.105059 1.144276 1.143644 1.136881 1.173912 1.217300 1.116019 1.367935 1.112011 1.289297 1.309947 1.045905 1.227970 1.015760 1.072338 1.063716 1.378378 1.311457 1.122067 1.543341 1.288990 1.241232 1.219353 1.364756 1.395649 1.143881 1.428650 1.524695 1.204079 1.364014 1.454625 1.324215 1.399808 1.326105 1.461912 1.509406 1.472427 1.633193 1.437655 1.411182 1.567772 1.712154 1.555046 1.182978 1.589894 1.177512 1.411272 1.484980 1.899203 1.555463 1.701245 1.717178 2.068497 2.009015 2.018489 2.091764 1.895897 2.139250 2.026014 2.174630 2.209191 2.178226 1.999471 2.213107 1.887346 2.015789 2.098196 2.254169 2.008572 2.149451 2.053407 2.205915 2.269893 1.782887 1.808268 1.818303 2.172456 1.889659 1.793679 1.754458 2.012660 2.155722 1.886256 2.291867 2.503779 2.366840 2.277734 3.152843 3.010262 2.586450 2.533087 2.088222 1.995939 2.381218 2.186663 2.223482 2.500607 2.187655 2.295698 2.428302 2.471435 2.620143 2.773677 2.941641 2.832358 2.911148 2.981248 2.853790 2.918961 3.166600 2.967637 2.779977 2.894721 2.877146 2.927006 2.875692 2.897886 2.781629 2.788574 2.946608 2.768808 2.726441 2.758052 2.756387 2.566194 2.742003 2.752394 2.773429 2.575841 2.742069 2.582985 2.939793 2.809679 2.685066 2.758978 2.770440 2.800591 2.532262 2.639524 2.665198 2.753425 2.680619 2.792285 2.834426 2.861324 2.908049 2.972663 2.959127 3.983275 5.051994 57.409936 57.410766 57.415230 57.412875 57.408294 57.407796 57.406020 57.398007 57.400590 57.398504 57.406662 57.393771 57.381833 57.390254 57.386880 57.392032 57.399713 57.400390 57.381879 57.386419 80.067651 105.845370 9.010948865847D+02 PT6788.800S 2017-12-15T08:58:53.000+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 43 44 45 46 47 O N 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 H H H H H H H -0.435705 -0.075061 -0.232737 0.467308 -0.233347 -0.544404 0.573684 0.101393 -0.710128 -0.711513 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0.87888 0.88825 0.90777 0.91873 0.93554 0.94628 0.95095 0.96337 0.96423 0.97557 0.99954 1.00210 1.00404 1.01771 1.04280 1.05506 1.07489 1.08032 1.08652 1.09974 1.09995 1.10763 1.11016 1.11824 1.12056 1.12745 1.13393 1.13808 1.15219 1.16649 1.18305 1.18673 1.20546 1.21812 1.23067 1.25026 1.25393 1.28527 1.32028 1.32335 1.36407 1.38951 1.40569 1.45554 1.48917 1.53918 1.73746 22.31217 22.35256 22.51480 22.55266 22.56218 22.57604 22.58483 22.62276 22.62391 22.63241 22.63342 22.64624 22.68245 22.68472 22.69190 22.71558 22.72974 22.74713 22.79290 22.81715 31.57389 41.52341 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 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 -18.79069 -13.99286 -9.96116 -9.93771 -9.92613 -9.91393 -9.91248 -9.91224 -9.91028 -9.90823 -9.90507 -9.90425 -9.90272 -9.90222 -9.90161 -9.89873 -9.89796 -9.88459 -9.88457 -9.88175 -9.87676 -9.87534 -0.96673 -0.84906 -0.78237 -0.76968 -0.73014 -0.72284 -0.68160 -0.67687 -0.67421 -0.65382 -0.61509 -0.61417 -0.60546 -0.59216 -0.55909 -0.55216 -0.53693 -0.51845 -0.50301 -0.49776 -0.47372 -0.45229 -0.44879 -0.42783 -0.40845 -0.40315 -0.38892 -0.38302 -0.38155 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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 1 O 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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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13230 0.85945 0.94731 0.89881 1.02878 1.12114 1.30418 0.29762 0.33054 0.51973 1.15967 0.83038 0.87508 0.75712 0.97016 0.97752 0.99371 0.03385 0.20501 0.26233 1.17430 0.81410 0.71983 0.61311 0.92392 0.85192 0.85047 0.20808 0.05787 0.02325 1.17436 0.81389 0.74983 0.42609 0.91174 0.89142 0.79165 -0.22215 -0.21237 0.20653 1.17432 0.81408 0.72202 0.61267 0.85453 0.87621 0.88764 0.08246 0.09505 0.11829 1.17433 0.81389 0.74677 0.56438 0.92283 0.92461 0.77934 0.12273 0.22697 0.26151 1.17445 0.81395 0.75951 0.40243 0.90640 0.81064 0.84601 -0.14767 -0.00799 -0.11072 1.17445 0.81384 0.76867 0.38527 0.74598 0.95678 0.82553 0.02629 0.02709 0.19512 1.17428 0.81432 0.72699 0.68977 0.91707 0.88918 0.88925 0.21848 0.19332 0.18093 1.17428 0.81432 0.72648 0.69229 0.91268 0.90787 0.87636 0.21085 0.22492 0.16020 1.17433 0.81392 0.75633 0.41278 0.83856 0.92542 0.82915 0.02010 -0.02171 0.19836 1.17441 0.81387 0.75613 0.42207 0.91103 0.89829 0.76146 -0.17549 -0.12128 0.17056 1.17430 0.81404 0.74104 0.55461 0.91902 0.90129 0.82339 0.18125 0.19424 0.29061 1.17428 0.81433 0.72651 0.69069 0.91513 0.91278 0.86942 0.21718 0.22447 0.14614 1.17427 0.81433 0.72642 0.69122 0.90543 0.87094 0.92179 0.20311 0.14390 0.24080 1.17439 0.81401 0.74921 0.56923 0.91990 0.83234 0.86236 0.13135 0.22697 0.19345 1.17437 0.81399 0.74956 0.55448 0.92410 0.82893 0.86457 0.07978 0.20004 0.20005 1.17437 0.81393 0.75566 0.43717 0.90480 0.83658 0.86455 -0.12779 -0.00001 -0.10863 1.17439 0.81400 0.75190 0.55980 0.92637 0.82230 0.85839 0.10143 0.19115 0.17887 1.17439 0.81394 0.75166 0.58319 0.92740 0.82127 0.85824 0.09122 0.20670 0.17918 1.17419 0.81430 0.72422 0.72219 0.92611 0.88151 0.92531 0.21678 0.18657 0.23969 1.17444 0.81399 0.76863 0.54320 0.91930 0.80444 0.85120 0.05423 0.21966 0.25117 0.51486 0.22716 0.51795 0.27362 0.51583 0.24116 0.51165 0.27910 0.51122 0.27835 0.51098 0.25998 0.51089 0.26134 0.51112 0.27642 0.51238 0.28435 0.51426 0.26446 0.51124 0.27621 0.51087 0.27641 0.51079 0.26112 0.51078 0.26104 0.51088 0.27627 0.51142 0.27720 0.51643 0.25044 0.51671 0.25378 0.51547 0.25978 0.51167 0.22156 0.50532 0.24289 0.50722 0.25692 0.51253 0.27797 0.51454 0.26870 0.48476 0.15910 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 45 46 47 O N 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 H H H H H H H -0.439855 -0.064824 -0.236827 0.469008 -0.237268 -0.537362 0.552991 0.080971 -0.693594 -0.700253 0.052753 0.388946 -0.593779 -0.690938 -0.692218 -0.473204 -0.389873 0.449390 -0.378611 -0.407199 -0.810882 -0.400254 0.257975 0.208430 0.243009 0.209246 0.210426 0.229044 0.227765 0.212459 0.203270 0.221280 0.212554 0.212719 0.228085 0.228182 0.212842 0.211380 0.233132 0.229512 0.224745 0.266772 0.251791 0.235867 0.209507 0.216757 0.356135 0.00000 3.18298242e-01 -2.12591664e-01 1.66950278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8090 -0.5404 0.4243 1.0614 -113.4349 -123.9336 -133.3107 10.7268 2.1186 6.6523 10.1248 -0.3739 -9.7510 10.7268 2.1186 6.6523 36.6570 -38.7173 11.7330 -49.8288 -55.6877 -16.0882 5.9170 -4.9624 -0.3695 0.0503 -13224.7926 -1906.0724 -694.8529 438.3667 148.4820 49.3412 -165.6481 38.3405 -185.2195 -2440.5621 -2488.9956 -435.0797 62.8122 47.5240 -9.3606 0 -905.8774324 5.963E-9 6.587E-6 7.5275659,-0.2779638,-7.249602,7.9750971,1.5751529,4.9458377 C01 [X(C20H25N1O1)] 0.3182982 -0.2125917 0.1669503 @ 0.000017698 -0.000000192 0.000002921 -0.000021969 0.000004545 0.000022930 -0.000000727 0.000005574 -0.000003094 0.000012969 0.000001409 0.000000899 0.000008100 0.000004856 -0.000011306 -0.000019238 -0.000001936 0.000000668 -0.000003493 0.000007637 0.000008149 -0.000027212 -0.000009295 0.000003635 -0.000002668 -0.000006098 0.000003178 -0.000001211 -0.000002486 -0.000000602 0.000038745 -0.000001247 -0.000004933 -0.000000496 -0.000000623 -0.000001061 0.000005890 0.000002922 0.000003678 -0.000004695 -0.000003532 0.000006511 -0.000003119 0.000000871 0.000001254 0.000009699 -0.000001099 -0.000006377 -0.000003535 -0.000004587 -0.000004145 0.000002102 0.000004205 0.000006547 -0.000008267 -0.000003803 -0.000001720 0.000001846 0.000001883 -0.000004475 -0.000001496 -0.000000139 0.000002336 -0.000004753 -0.000013347 -0.000020678 0.000000310 -0.000000934 0.000000886 -0.000001035 0.000002240 -0.000001653 -0.000001261 0.000001335 -0.000000791 0.000000197 -0.000000591 -0.000001829 -0.000001224 0.000001004 -0.000002224 -0.000001049 -0.000001894 -0.000002165 0.000000458 0.000000944 0.000000727 -0.000000648 0.000002263 -0.000000265 0.000000490 0.000002162 -0.000000927 -0.000000618 -0.000002716 0.000002820 0.000000484 -0.000000905 -0.000004034 0.000001107 0.000000350 -0.000003530 -0.000001054 0.000001107 -0.000003062 0.000000195 0.000002092 0.000000499 0.000002209 0.000001319 -0.000001173 -0.000000501 -0.000001096 -0.000001185 -0.000001052 0.000002676 -0.000000280 0.000001711 0.000000341 -0.000000668 0.000001344 0.000003541 -0.000000990 -0.000000239 -0.000001404 0.000001465 0.000001531 -0.000002075 0.000003491 0.000001545 -0.000000813 0.000003306 -0.000000205 -0.000001779 0.000003009 0.000002199 0.000005559 0.000003031 0.000000935 0.000001754 0.000001227 270.22009999999983 AuxInfo=1/0/N:14,15,9,10,21,19,20,16,17,13,6,22,5,3,12,18,7,4,11,8,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47ON2CC3CC3C3C3CCC3C3C3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s5;s1s4;s3;s3;s2s6;s11;s8s12;s5;s5;s7;s7;;s16s18;s17s18;s12;s2s18;s3;s5;s6;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000232785 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:14,15,9,10,21,19,20,16,17,13,6,22,5,3,12,18,7,4,11,8,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47ON2CC3CC3C3C3CCC3C3C3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s5;s1s4;s3;s3;s2s6;s11;s8s12;s5;s5;s7;s7;;s16s18;s17s18;s12;s2s18;s3;s5;s6;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18919.inp" -scrdir="/scratch/" chk=000232785-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232785 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 16 14 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 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000159 0.000042 0.081861 0.025217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.714964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1629.7053135425 270 628 270 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 47 47 47 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 0 0 0 270.22009999999983 AuxInfo=1/0/N:14,15,9,10,21,19,20,16,17,13,6,22,5,3,12,18,7,4,11,8,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47ON2CC3CC3C3C3CCC3C3C3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s5;s1s4;s3;s3;s2s6;s11;s8s12;s5;s5;s7;s7;;s16s18;s17s18;s12;s2s18;s3;s5;s6;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.655834 0.000000 2.862582 5.068116 0.000000 2.419094 3.796159 1.530436 0.000000 12.287672 6.677048 11.047364 10.164863 0.000000 3.693139 2.498761 2.570833 1.410611 8.754268 0.000000 10.765783 5.171906 9.550045 8.643663 1.530092 7.233412 0.000000 1.412789 4.243217 2.571911 1.420154 10.882581 2.412138 9.362141 0.000000 3.858098 5.481976 1.553144 2.539450 11.069215 3.193650 9.627892 3.575410 0.000000 4.033829 5.447582 1.551044 2.553557 10.898220 3.125865 9.428750 3.694241 2.555943 0.000000 4.237963 1.418935 3.894906 2.488921 8.073838 1.424031 6.559082 2.825329 4.493948 4.476980 0.000000 3.760129 2.437909 4.420041 2.890351 8.999213 2.464762 7.521701 2.465006 5.153344 5.229421 1.431882 0.000000 2.466289 3.720080 3.878423 2.472657 10.364001 2.795228 8.871477 1.415880 4.756504 4.884063 2.438395 1.410227 0.000000 12.834869 7.293238 11.531602 10.699995 1.553236 9.304397 2.547329 11.443290 11.352363 11.499131 8.671068 9.606310 10.953535 0.000000 12.921715 7.280934 11.958196 10.943756 1.552182 9.546340 2.551211 11.510304 12.103697 11.851188 8.690841 9.434693 10.832903 2.555953 0.000000 10.250525 4.897029 8.800479 8.028619 2.563910 6.640134 1.417976 8.878266 8.946577 8.487342 6.174338 7.287570 8.556166 3.618327 3.647084 0.000000 9.971433 4.327748 9.038740 7.990806 2.574760 6.599439 1.424472 8.561243 9.112483 9.134747 5.743503 6.555257 7.937891 3.169918 3.152202 2.436282 0.000000 7.922804 2.439687 6.779945 5.804017 4.397427 4.398877 2.867344 6.525802 7.023311 6.743325 3.755889 4.845894 6.127832 5.169146 5.180182 2.460017 2.456486 0.000000 8.885497 3.710608 7.429309 6.654673 3.866179 5.280162 2.463179 7.528064 7.661992 7.117526 4.890355 6.070801 7.279322 4.802211 4.829059 1.410764 2.815490 1.420569 0.000000 8.568084 2.924659 7.718080 6.616317 3.870241 5.236522 2.465720 7.157518 7.862503 7.887511 4.339942 5.173188 6.546152 4.469491 4.462090 2.819515 1.404736 1.424534 2.444945 0.000000 5.015303 2.859405 5.934453 4.404833 8.714663 3.858210 7.330572 3.856829 6.616113 6.702444 2.559054 1.514484 2.549317 9.344393 8.919697 7.336298 6.220907 4.980071 6.294552 4.951466 0.000000 6.477413 1.311812 5.394924 4.362530 5.868444 2.970851 4.338397 5.090124 5.782884 5.427606 2.389490 3.604496 4.788152 6.596944 6.608688 3.800498 3.812440 1.471207 2.501907 2.529285 4.061167 0.000000 2.311811 5.911373 1.104509 2.137240 12.080654 3.441287 10.572833 2.604175 2.162951 2.163401 4.625826 4.863604 4.018276 12.580060 12.944680 9.841300 10.014338 7.767825 8.458337 8.666778 6.350377 6.348135 0.000000 12.757132 7.241833 11.343489 10.561089 1.108872 9.159208 2.142865 11.366950 11.382608 11.048384 8.598366 9.609770 10.942109 2.163933 2.163341 2.594955 3.456684 4.846366 4.004216 4.608539 9.431492 6.285519 12.394785 0.000000 4.575101 2.731803 2.762406 2.161303 8.285117 1.096819 6.789441 3.407575 3.086698 2.948743 2.173960 3.450936 3.891218 8.797583 9.216515 6.074369 6.322918 4.051740 4.722304 5.046562 4.729819 2.746867 3.809639 8.600948 0.000000 4.638626 4.969480 2.207706 2.826883 10.130939 2.960846 8.723792 4.053520 1.106410 2.835728 4.224134 5.133935 5.040594 10.364627 11.228477 8.041200 8.269784 6.238019 6.809105 7.085113 6.531515 5.117634 3.095151 10.423854 2.531081 0.000000 4.525535 6.521112 2.199777 3.501231 11.871327 4.214197 10.458082 4.484912 1.106189 2.788282 5.559037 6.224768 5.751618 12.129629 12.967673 9.705370 10.028693 7.921216 8.441020 8.818592 7.701141 6.719862 2.507598 12.120244 3.996629 1.789299 0.000000 3.645808 5.639407 2.206103 2.783430 11.398064 3.511517 9.963877 3.470318 1.104716 3.523055 4.605261 5.046740 4.551387 11.596826 12.388274 9.420951 9.312016 7.376182 8.166285 8.046725 6.437472 6.148793 2.511812 11.803640 3.627741 1.787257 1.791377 0.000000 3.962776 5.565104 2.205637 2.799267 11.092406 3.392060 9.612379 3.674596 3.524675 1.104890 4.562399 5.167790 4.770865 11.822917 11.942676 8.642557 9.330167 6.894709 7.253486 8.069803 6.576557 5.547446 2.522192 11.226565 3.410435 3.852970 3.804701 4.380831 0.000000 4.664903 6.497927 2.195588 3.509314 11.724913 4.166534 10.287117 4.573462 2.794441 1.106000 5.547864 6.286434 5.852164 12.282099 12.743286 9.295575 10.060168 7.683751 7.960826 8.850919 7.774140 6.424279 2.497198 11.820010 3.899638 3.180461 2.569881 3.802208 1.791251 0.000000 4.805535 4.951564 2.210383 2.857265 9.948676 2.905137 8.508042 4.181350 2.828374 1.106468 4.228137 5.237050 5.187884 10.542668 10.959599 7.517059 8.311484 5.924464 6.176569 7.131686 6.647028 4.714304 3.098259 10.053319 2.369989 2.659162 3.152653 3.852660 1.788119 1.785215 0.000000 2.707329 4.600837 4.751128 3.461830 11.134925 3.894259 9.670416 2.180511 5.631748 5.797140 3.434723 2.166381 1.099083 11.729917 11.496366 9.437845 8.665753 7.006199 8.200461 7.302349 2.746882 5.728835 4.694044 11.759849 4.990191 6.014726 6.579335 5.312013 5.604232 6.714057 6.197803 0.000000 12.557891 7.042356 11.438029 10.524700 2.206415 9.148614 2.839205 11.170653 11.231024 11.552009 8.415751 9.242361 10.596159 1.105928 2.830623 4.103487 2.932467 5.162361 5.099774 4.208626 8.877926 6.531674 12.456306 3.096184 8.737589 10.275486 12.060174 11.373242 11.892621 12.374351 10.651855 11.313390 0.000000 13.938903 8.384315 12.619062 11.800864 2.200151 10.403913 3.506807 12.545947 12.426401 12.555655 9.768067 10.688589 12.043580 1.105985 2.789833 4.514231 4.197041 6.234040 5.784751 5.535964 10.383254 7.675262 13.672387 2.502741 9.884586 11.426474 13.184505 12.677178 12.874367 13.321672 11.583063 12.806946 1.787186 0.000000 12.582650 7.198066 11.084466 10.372308 2.208325 8.998114 2.792138 11.217117 10.797716 11.024411 8.516504 9.558117 10.852719 1.104811 3.524919 3.547201 3.471737 5.082727 4.633313 4.572896 9.462060 6.440933 12.154960 2.520142 8.392973 9.769528 11.512104 11.070044 11.427927 11.741400 10.038270 11.692302 1.786086 1.792268 0.000000 12.730846 7.173299 11.831520 10.796609 2.206863 9.419697 2.796303 11.330755 12.114035 11.643860 8.547646 9.256684 10.639456 3.524811 1.104718 3.596056 3.440850 5.099112 4.678963 4.557143 8.726980 6.458578 12.791821 2.520563 9.128792 11.286130 12.982085 12.451106 11.637067 12.553769 10.774657 11.283754 3.850521 3.803906 4.383560 0.000000 14.019139 8.373558 13.010975 12.022838 2.198289 10.621313 3.508792 12.607264 13.118659 12.878999 9.785631 10.534266 11.933741 2.790382 1.105861 4.535525 4.184125 6.242596 5.805592 5.530262 10.001870 7.684802 14.009378 2.499435 10.260067 12.218101 13.961837 13.407803 12.983573 13.748456 11.964020 12.592927 3.166042 2.567202 3.802994 1.792575 0.000000 12.655451 7.034394 11.889625 10.787263 2.206565 9.409282 2.846521 11.247316 12.023419 11.921193 8.442238 9.062140 10.471849 2.829183 1.105815 4.133789 2.916977 5.178945 5.130744 4.205375 8.416974 6.549284 12.843850 3.096305 9.180407 11.183490 12.939234 12.214313 12.021714 12.854880 11.085566 11.066778 2.654750 3.160894 3.850845 1.786334 1.786209 0.000000 11.028939 5.853395 9.415474 8.761297 2.760012 7.405405 2.175467 9.685738 9.559273 8.949832 7.063790 8.223717 9.448826 3.838407 3.879480 1.097059 3.432523 3.450344 2.174164 3.916570 8.336722 4.674810 10.466583 2.324391 6.753403 8.633779 10.238554 10.116547 9.091708 9.684214 7.934169 10.355817 4.562908 4.550699 3.695574 3.768261 4.582810 4.602025 0.000000 10.560283 4.987764 9.806834 8.696768 2.780716 7.337671 2.184534 9.160202 9.831671 10.019357 6.380639 7.037403 8.429667 3.052798 3.012577 3.433327 1.096755 3.444441 3.912209 2.163151 6.520605 4.690179 10.752411 3.836300 7.145949 9.007499 10.776718 9.931981 10.229531 10.959505 9.237056 9.070963 2.478334 3.975163 3.566478 3.504095 3.945871 2.430181 4.343411 0.000000 8.678267 4.018789 7.013937 6.402136 4.740472 5.108301 3.454079 7.384290 7.318181 6.496527 4.970058 6.228810 7.308660 5.693666 5.728574 2.177399 3.913263 2.180557 1.097776 3.441192 6.656353 2.709768 8.042167 4.680115 4.441680 6.489018 8.009730 7.951186 6.596399 7.276968 5.514787 8.278111 6.089548 6.627216 5.424316 5.485425 6.655340 6.128114 2.501981 5.009985 0.000000 8.065230 2.593305 7.520469 6.303480 4.759133 4.999560 3.464661 6.671080 7.660809 7.893627 3.930466 4.542227 5.925139 5.204755 5.189366 3.914232 2.185884 2.166465 3.428219 1.094905 4.158932 2.727248 8.400210 5.591590 5.008019 6.969063 8.677037 7.706268 8.081137 8.892273 7.253762 6.594157 4.744006 6.254462 5.343548 5.314174 6.242495 4.731215 5.011254 2.511479 4.333608 0.000000 5.766636 2.638846 6.397015 4.899591 8.001900 4.145877 6.670563 4.547036 6.860825 7.188421 2.780094 2.161819 3.346425 8.514220 8.212142 6.842822 5.455848 4.535002 5.923669 4.246433 1.104015 3.853501 6.924288 8.793906 4.862497 6.631191 7.965518 6.637254 7.193594 8.251195 7.006663 3.633541 7.972297 9.544086 8.649066 8.128778 9.275517 7.640878 7.893734 5.646136 6.441247 3.324766 0.000000 5.606426 3.018107 6.427173 4.914461 8.412343 4.274162 7.054568 4.447682 7.253731 6.979259 2.958208 2.175786 3.205958 9.202266 8.498914 7.023271 6.035104 4.806811 6.020221 4.833078 1.106374 3.992085 6.867479 9.083236 5.067583 7.134107 8.316683 7.209064 6.715304 8.075930 6.868593 3.390588 8.804386 10.211286 9.401869 8.184139 9.580071 8.041594 7.981782 6.378577 6.363537 4.176498 1.767670 0.000000 5.006200 3.933539 6.417063 4.916442 9.687713 4.633770 8.342184 4.077052 7.112564 7.316257 3.471889 2.175215 2.666880 10.278808 9.816221 8.409972 7.179338 6.068629 7.392650 5.956267 1.103929 5.157391 6.669947 10.442614 5.592924 7.160735 8.178650 6.808315 7.158693 8.353344 7.395558 2.409458 9.748906 11.301332 10.427225 9.628540 10.881477 9.245303 9.419125 7.381795 7.758517 5.093302 1.802016 1.789173 0.000000 6.296575 2.122234 4.892116 4.071831 6.414682 2.766951 4.911570 4.986323 5.390284 4.649582 2.669276 3.977841 4.946935 7.211642 7.237076 4.075771 4.650102 2.194067 2.667364 3.492324 4.699776 1.111890 5.870328 6.662200 2.322238 4.743063 6.230658 5.938058 4.725884 5.609271 3.859147 5.951101 7.282764 8.264892 6.967935 7.010423 8.286079 7.314207 4.754254 5.613970 2.401485 3.821427 4.695343 4.582943 5.767663 0.000000 0.989028 6.076704 3.847458 3.254583 12.752548 4.396989 11.241002 1.986901 4.786912 4.991581 4.685286 3.914652 2.510059 13.311825 13.292651 10.807181 10.368161 8.428134 9.465734 8.966530 4.947461 7.009273 3.275580 13.273908 5.363584 5.550254 5.458000 4.458406 4.831876 5.626333 5.750124 2.323282 12.978281 14.411907 13.122910 13.086055 14.394216 12.963202 11.627652 10.889104 9.325712 8.378566 5.763321 5.547408 4.725815 6.927671 0.000000 C20H25NO 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 0 0 0 270.22009999999983 AuxInfo=1/0/N:14,15,9,10,21,19,20,16,17,13,6,22,5,3,12,18,7,4,11,8,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47ON2CC3CC3C3C3CCC3C3C3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s5;s1s4;s3;s3;s2s6;s11;s8s12;s5;s5;s7;s7;;s16s18;s17s18;s12;s2s18;s3;s5;s6;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6268599 0.0948689 0.0863778 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= 16653 NPrTT= 83973 LenC2= 13279 LenP2D= 40816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.38D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 256 256 256 256 256 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -905.445700907536 -905.607779205791 -0.162078298255 -905.855363497115 -0.247584291325 -905.860155464897 -0.004791967782 -905.875434515984 -0.015279051087 -905.877095443444 -0.001660927460 -905.877215862907 -0.000120419463 -905.877228514220 -0.000012651313 -905.877232819780 -0.000004305560 -905.877403420297 -0.000170600517 -905.877411261213 -0.000007840916 -905.877410415270 0.000000845943 -905.877411419242 -0.000001003972 -905.877411429918 -0.000000010676 -905.877411430984 -0.000000001065 -905.877411431101 -0.000000000118 -905.877411431152 -0.000000000050 -905.877411431 17 9.010950708301e+02 -5.364737674359e+03 1.928059878556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241036 IEndB= 241036 NGot= 402653184 MDV= 402501959 LenX= 402501959 LenY= 402428618 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 143 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.33D+03 2.84D+01. AX will form 143 AO Fock derivatives at one time. 142 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.36D+02 3.46D+00. 141 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 7.33D-01 6.09D-02. 141 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 3.57D-04 1.42D-03. 77 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 3.58D-08 1.37D-05. 7 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.90D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.75D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 653 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.833 -19.147 227.687 -1.379 14.651 145.897 775.177 -67.321 433.980 -11.243 57.727 244.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6103.500S 2017-12-15T09:25:28.000+01:00 -18.79069 -13.99286 -9.96116 -9.93771 -9.92613 -9.91393 -9.91248 -9.91224 -9.91027 -9.90822 -9.90507 -9.90425 -9.90271 -9.90222 -9.90160 -9.89873 -9.89796 -9.88458 -9.88457 -9.88175 -9.87675 -9.87533 -0.96673 -0.84906 -0.78236 -0.76968 -0.73014 -0.72283 -0.68159 -0.67687 -0.67421 -0.65382 -0.61509 -0.61417 -0.60545 -0.59216 -0.55909 -0.55216 -0.53693 -0.51845 -0.50300 -0.49776 -0.47372 -0.45229 -0.44879 -0.42783 -0.40845 -0.40315 -0.38891 -0.38301 -0.38155 -0.37815 -0.37488 -0.37163 -0.36854 -0.36721 -0.35772 -0.35218 -0.34465 -0.34134 -0.33841 -0.33488 -0.33246 -0.32850 -0.31536 -0.31064 -0.30556 -0.30344 -0.29584 -0.29021 -0.28558 -0.28188 -0.27976 -0.27306 -0.26480 -0.22638 -0.22341 -0.21056 -0.20411 -0.17167 -0.08295 -0.03694 -0.03113 -0.01325 0.01716 0.03280 0.08509 0.09042 0.09410 0.10025 0.10242 0.10825 0.11054 0.11182 0.11263 0.11563 0.12652 0.13175 0.13335 0.14232 0.14752 0.15406 0.15736 0.15857 0.16245 0.16944 0.17293 0.17333 0.18006 0.18194 0.18348 0.18737 0.19353 0.19504 0.19580 0.19862 0.20136 0.20485 0.21786 0.21971 0.22043 0.22398 0.22824 0.23940 0.24510 0.24752 0.25303 0.26356 0.26662 0.26931 0.27788 0.28179 0.28808 0.29436 0.29611 0.30116 0.30607 0.31047 0.31668 0.32318 0.32519 0.32947 0.34143 0.34214 0.35210 0.35342 0.36031 0.36342 0.37213 0.37456 0.38162 0.38268 0.39011 0.39375 0.39714 0.40180 0.41170 0.41558 0.41629 0.42245 0.42936 0.43911 0.44046 0.44345 0.44628 0.45274 0.45658 0.46066 0.46245 0.47437 0.47669 0.48668 0.50339 0.51040 0.51420 0.53073 0.53358 0.54906 0.55913 0.56824 0.58043 0.58864 0.59885 0.61557 0.62398 0.63538 0.64129 0.65472 0.66104 0.68331 0.69178 0.72082 0.72197 0.72886 0.74649 0.76375 0.76983 0.78162 0.82377 0.84452 0.87604 0.87888 0.88825 0.90776 0.91874 0.93555 0.94629 0.95095 0.96338 0.96424 0.97559 0.99954 1.00210 1.00405 1.01772 1.04283 1.05509 1.07489 1.08034 1.08653 1.09974 1.09996 1.10763 1.11016 1.11826 1.12058 1.12746 1.13394 1.13808 1.15218 1.16649 1.18306 1.18673 1.20548 1.21812 1.23067 1.25028 1.25393 1.28527 1.32030 1.32335 1.36407 1.38949 1.40571 1.45554 1.48917 1.53916 1.73746 22.31217 22.35256 22.51480 22.55266 22.56218 22.57604 22.58483 22.62276 22.62391 22.63241 22.63343 22.64624 22.68245 22.68472 22.69191 22.71558 22.72974 22.74713 22.79290 22.81715 31.57388 41.52341 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 45 46 47 O N 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 H H H H H H H -0.439869 -0.064818 -0.236970 0.468926 -0.237307 -0.537449 0.552934 0.081041 -0.693487 -0.700052 0.052867 0.389019 -0.593776 -0.690822 -0.692216 -0.473194 -0.389862 0.449482 -0.378644 -0.407241 -0.810854 -0.400330 0.257994 0.208439 0.243035 0.209227 0.210393 0.229025 0.227731 0.212425 0.203204 0.221278 0.212523 0.212700 0.228060 0.228198 0.212845 0.211371 0.233115 0.229519 0.224757 0.266780 0.251774 0.235851 0.209495 0.216750 0.356135 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 N C C C C C C C C C C C C C C C C C C C C -0.083735 -0.064818 0.021024 0.468926 -0.028868 -0.294414 0.552934 0.081041 -0.044841 -0.056692 0.052867 0.389019 -0.372499 -0.037539 -0.039802 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