Gaussian 09 GINC-KIMIK2065 CBGUSER 000229241 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,5,6,7,8,13,15,14,16,17,19,18,20,11,12,21,22,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:46O1O1OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10908.inp" -scrdir="/scratch/" chk=000229241.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 000229241 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24 9 10 21 23 22 24 6 7 25 26 8 27 28 9 29 30 10 31 32 11 12 13 15 14 16 17 33 18 34 19 35 20 36 21 37 22 38 21 39 22 40 41 42 43 44 45 46 1.2153 1.2165 1.3772 1.4493 1.3704 1.4511 1.5355 1.5319 1.1094 1.1085 1.5318 1.1094 1.1086 1.518 1.107 1.1122 1.5183 1.112 1.1073 1.4886 1.4857 1.3995 1.4124 1.4078 1.4056 1.3977 1.0919 1.3876 1.0918 1.387 1.0956 1.3939 1.095 1.401 1.0842 1.4135 1.0875 1.4112 1.0884 1.403 1.0844 1.0938 1.0943 1.0976 1.0973 1.0929 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 1 1 7 2 2 8 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 3 3 17 4 4 18 3 3 3 41 41 42 4 4 4 44 44 45 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 11 11 8 12 12 13 15 15 14 16 16 17 33 33 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 21 39 39 22 40 40 17 19 19 18 20 20 41 42 43 42 43 43 44 45 46 45 46 46 118.0487 118.0215 112.0297 109.8548 109.8749 109.984 109.3213 105.5725 112.1208 109.8143 109.8992 110.0359 109.2591 105.4976 112.2163 110.3781 109.9838 110.2097 108.5194 105.2862 112.3995 109.996 110.3358 108.4903 110.0795 105.28 120.1281 121.0886 118.7717 119.9117 121.1588 118.9098 122.8715 117.5784 119.55 122.8122 117.7222 119.4652 120.8845 120.2059 118.9091 120.6751 120.0023 119.3223 120.7907 118.908 120.3012 121.0878 118.9162 119.9956 118.3405 119.9239 121.7347 118.695 121.8836 119.4206 118.3972 121.6121 119.989 118.279 120.2393 121.48 125.3298 112.6554 122.0129 112.8036 125.4466 121.7498 110.2416 110.2825 101.966 111.8846 111.256 110.7903 101.7341 110.036 110.3495 111.1359 111.0526 112.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 24 24 22 22 22 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 29 29 30 30 6 6 31 31 32 32 1 1 7 7 2 2 8 8 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 23 23 23 22 22 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 17 19 41 42 43 18 20 44 45 46 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 1 11 1 11 1 11 2 12 2 12 2 12 13 15 13 15 14 16 14 16 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 3 19 3 19 4 20 4 20 3 17 3 17 4 18 4 18 3.3165 -177.1772 -63.6467 60.3961 178.1155 -177.0616 3.0185 176.3214 -65.7902 58.394 -177.7157 -55.0619 60.5626 -55.1622 67.4916 -176.8839 60.562 -176.7842 -61.1598 59.2998 -177.3478 -61.6042 -63.1803 60.1722 175.9157 -178.6609 -55.3085 60.435 57.3133 -63.6849 -179.4034 -65.2149 173.7869 58.0685 179.4007 58.4025 -57.316 -117.0961 61.6804 119.457 -61.7665 4.6483 -176.5752 -118.2207 60.1881 3.6377 -177.9535 118.3527 -63.2386 -156.7327 23.1509 24.503 -155.6134 -158.0645 22.1827 23.5474 -156.2054 -179.1074 1.1515 1.0112 -178.7299 178.6432 -1.3021 -1.4691 178.5855 -178.0608 2.162 1.6878 -178.0893 177.6297 -2.1505 -2.1316 178.0882 0.3885 -179.9409 -179.8671 -0.1964 0.2284 179.9019 -179.993 -0.3194 0.5009 -179.0241 -179.5545 0.9205 0.6213 -178.906 -179.6008 0.8718 178.0698 -1.3928 -1.5945 178.9428 178.2895 -1.7872 -1.3923 178.531 -178.574 0.9509 0.959 -179.5161 -178.7261 1.3607 0.7951 -179.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15981 LenP2D= 50776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.67D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00342 0.00542 0.00649 0.00857 0.00944 0.01044 0.01234 0.01524 0.01810 0.01834 0.01902 0.01976 0.02001 0.02007 0.02026 0.02053 0.02062 0.02075 0.02086 0.02100 0.02104 0.02108 0.02111 0.02142 0.02156 0.02254 0.02361 0.02646 0.03160 0.03230 0.03538 0.04543 0.04730 0.04785 0.05002 0.05117 0.05412 0.08033 0.08447 0.08609 0.08927 0.09332 0.09939 0.10007 0.10601 0.10674 0.12278 0.12562 0.12979 0.14302 0.15802 0.15936 0.15968 0.15990 0.15997 0.15999 0.16000 0.16002 0.16010 0.16020 0.16058 0.16095 0.16223 0.16430 0.21641 0.21991 0.22028 0.22202 0.22734 0.22874 0.22987 0.23772 0.24018 0.24447 0.24849 0.24949 0.24980 0.25016 0.25099 0.25556 0.26324 0.27165 0.27751 0.28820 0.29455 0.30699 0.30807 0.32306 0.32393 0.32490 0.32665 0.32759 0.32838 0.32909 0.33005 0.33565 0.33835 0.33957 0.33987 0.34144 0.34177 0.34245 0.34345 0.34449 0.34615 0.34659 0.34967 0.35073 0.35275 0.35501 0.35623 0.37900 0.38726 0.39000 0.40732 0.40923 0.41511 0.43867 0.44236 0.44652 0.45075 0.45332 0.45742 0.46403 0.47367 0.48169 0.49854 0.51524 0.57668 0.73272 0.97223 RFO step: Lambda=-7.32322960D-08. 1 2 0.00127890 0.00000072 0.00000023 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.40076 2.40297 2.65001 2.77405 2.63723 2.77856 2.92118 2.94638 2.08944 2.09289 2.94623 2.08901 2.09309 2.89610 2.09291 2.08734 2.89569 2.08722 2.09302 2.83232 2.82803 2.68109 2.69438 2.69347 2.68407 2.66524 2.06934 2.65123 2.06942 2.64524 2.06884 2.65598 2.07008 2.67883 2.06686 2.68267 2.06724 2.68335 2.06793 2.68462 2.06738 2.09212 2.09091 2.07824 2.07811 2.09187 2.09158 2.05427 2.05683 1.97153 1.91193 1.91366 1.91010 1.89752 1.85544 1.97355 1.91080 1.91296 1.91020 1.89773 1.85479 1.95860 1.90282 1.92132 1.93329 1.86485 1.88126 1.95755 1.92205 1.90134 1.86631 1.93260 1.88245 2.09379 2.10087 2.08673 2.09303 2.10493 2.08323 2.15123 2.06602 2.06578 2.15238 2.06647 2.06405 2.11666 2.09779 2.06870 2.11092 2.10027 2.07197 2.11384 2.05923 2.11001 2.12113 2.05385 2.10809 2.08069 2.08584 2.11652 2.09156 2.12214 2.06925 2.08823 2.12171 2.07318 2.08110 2.09093 2.11111 2.17217 2.01047 2.10047 2.01452 2.17206 2.09657 1.94338 1.93894 1.83554 1.91364 1.91686 1.91408 1.83018 1.93914 1.93557 1.91247 1.92004 1.92436 0.06987 -3.08522 -1.09457 1.04383 3.11340 -3.06324 0.07054 3.10216 -1.11640 1.03037 -3.03928 -0.90449 1.12356 -0.90519 1.22960 -3.02553 1.12470 -3.02370 -0.99565 0.98823 3.13664 -1.08631 -1.14688 1.00153 3.06176 3.11654 -1.01824 1.04199 0.98313 -1.09306 3.12890 -1.15200 3.05500 0.99378 3.11203 1.03585 -1.02538 -1.90517 1.17233 2.24685 -0.95883 0.20230 -3.00338 -1.90864 1.16553 0.20006 -3.00895 2.24652 -0.96250 -2.94056 0.21993 0.26539 -2.85731 -2.95560 0.21252 0.25389 -2.86117 -3.10990 0.04109 0.01280 -3.11940 3.09499 -0.03124 -0.02864 3.12831 -3.09618 0.05241 0.01892 -3.11568 3.08078 -0.04469 -0.03565 3.12207 0.01920 -3.14024 -3.13164 -0.00790 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0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00005 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00004 0.00027 0.00019 0.00025 0.00029 0.00025 -0.00023 -0.00041 0.00056 0.00056 0.00060 0.00044 0.00045 0.00041 0.00035 0.00036 0.00032 0.00038 0.00040 0.00036 -0.00028 -0.00021 -0.00026 -0.00023 -0.00016 -0.00022 -0.00021 -0.00014 -0.00020 -0.00003 -0.00001 0.00001 -0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00006 -0.00005 0.00000 -0.00003 0.00003 -0.00021 -0.00012 -0.00021 -0.00011 -0.00019 -0.00009 0.00038 0.00039 0.00032 0.00034 -0.00030 -0.00023 -0.00039 -0.00033 0.00022 0.00029 0.00020 0.00027 -0.00018 -0.00024 -0.00016 -0.00023 0.00005 0.00021 -0.00001 0.00015 -0.00004 -0.00010 0.00003 -0.00003 -0.00016 0.00004 -0.00023 -0.00003 -0.00002 0.00007 -0.00018 -0.00009 0.00008 -0.00008 0.00014 -0.00001 -0.00001 -0.00003 0.00005 0.00003 -0.00001 0.00007 -0.00021 -0.00013 -0.00012 0.00004 -0.00021 -0.00005 0.00004 -0.00003 0.00019 0.00012 0.00015 -0.00002 0.00018 0.00000 -0.00004 -0.00004 -0.00001 0.00002 -0.00004 -0.00002 -0.00010 -0.00003 -0.00002 0.00004 0.00002 0.00004 0.00001 -0.00006 0.00002 -0.00001 -0.00006 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00011 0.00007 0.00001 0.00010 0.00003 -0.00005 -0.00006 -0.00003 0.00008 0.00012 -0.00004 0.00001 -0.00013 -0.00005 0.00015 -0.00007 -0.00008 -0.00001 0.00003 -0.00002 0.00015 -0.00003 -0.00017 0.00004 -0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00005 0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00009 0.00006 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00005 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00003 -0.00004 0.00001 -0.00005 -0.00002 0.00003 0.00007 0.00024 0.00013 0.00015 0.00020 0.00015 -0.00030 -0.00034 0.00026 0.00023 0.00028 0.00053 0.00069 0.00067 0.00055 0.00070 0.00068 0.00058 0.00074 0.00072 0.00003 0.00007 -0.00005 -0.00007 -0.00003 -0.00014 0.00003 0.00007 -0.00005 0.00032 0.00019 0.00030 0.00011 -0.00003 0.00008 0.00023 0.00010 0.00021 -0.00024 -0.00034 -0.00024 -0.00035 -0.00023 -0.00033 -0.00079 -0.00059 -0.00070 -0.00050 -0.00067 -0.00048 0.00015 0.00016 0.00026 0.00027 -0.00053 -0.00049 -0.00072 -0.00068 0.00025 0.00025 0.00023 0.00024 -0.00016 -0.00022 -0.00015 -0.00020 0.00006 0.00021 0.00002 0.00017 0.00002 -0.00011 0.00007 -0.00007 -0.00020 -0.00001 -0.00020 -0.00001 -0.00008 0.00008 -0.00023 -0.00007 0.00004 -0.00008 0.00009 -0.00002 -0.00008 -0.00015 0.00005 -0.00001 -0.00004 0.00008 -0.00023 -0.00011 0.00003 0.00006 -0.00013 -0.00009 0.00011 0.00000 0.00022 0.00011 0.00006 0.00002 0.00013 0.00008 2.40072 2.40293 2.65001 2.77407 2.63719 2.77854 2.92108 2.94635 2.08941 2.09294 2.94625 2.08905 2.09310 2.89604 2.09293 2.08733 2.89563 2.08722 2.09301 2.83228 2.82798 2.68106 2.69436 2.69345 2.68404 2.66524 2.06932 2.65122 2.06939 2.64524 2.06884 2.65600 2.07008 2.67879 2.06684 2.68268 2.06722 2.68337 2.06792 2.68461 2.06737 2.09209 2.09088 2.07824 2.07811 2.09184 2.09157 2.05438 2.05690 1.97154 1.91202 1.91369 1.91005 1.89746 1.85541 1.97364 1.91092 1.91292 1.91021 1.89760 1.85474 1.95875 1.90274 1.92125 1.93329 1.86488 1.88123 1.95770 1.92203 1.90118 1.86635 1.93260 1.88245 2.09377 2.10090 2.08672 2.09298 2.10497 2.08325 2.15121 2.06604 2.06579 2.15229 2.06653 2.06407 2.11666 2.09779 2.06870 2.11094 2.10025 2.07197 2.11384 2.05922 2.11002 2.12109 2.05388 2.10810 2.08069 2.08582 2.11654 2.09152 2.12219 2.06925 2.08822 2.12171 2.07321 2.08110 2.09094 2.11109 2.17218 2.01045 2.10048 2.01445 2.17210 2.09660 1.94338 1.93893 1.83552 1.91369 1.91688 1.91405 1.83014 1.93915 1.93551 1.91245 1.92007 1.92443 0.07011 -3.08509 -1.09442 1.04403 3.11355 -3.06355 0.07020 3.10243 -1.11618 1.03066 -3.03875 -0.90381 1.12423 -0.90464 1.23030 -3.02485 1.12528 -3.02296 -0.99493 0.98826 3.13671 -1.08636 -1.14695 1.00150 3.06161 3.11657 -1.01817 1.04195 0.98345 -1.09287 3.12920 -1.15189 3.05498 0.99386 3.11227 1.03595 -1.02517 -1.90541 1.17199 2.24661 -0.95917 0.20207 -3.00372 -1.90942 1.16494 0.19936 -3.00946 2.24585 -0.96297 -2.94041 0.22009 0.26564 -2.85704 -2.95613 0.21204 0.25316 -2.86186 -3.10966 0.04134 0.01303 -3.11916 3.09483 -0.03146 -0.02879 3.12811 -3.09612 0.05261 0.01894 -3.11551 3.08080 -0.04480 -0.03558 3.12200 0.01900 -3.14025 -3.13185 -0.00791 0.01996 3.13817 -3.12866 -0.01045 0.01207 -3.11838 3.13791 0.00746 0.01283 -3.11793 3.13794 0.00718 3.09115 -0.03617 -0.03246 3.12340 3.09080 -0.04331 -0.02812 3.12096 -3.10770 0.02090 0.02307 -3.13153 -3.10637 0.02703 0.02426 -3.12553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.005356 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.077654e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24 9 10 21 23 22 24 6 7 25 26 8 27 28 9 29 30 10 31 32 11 12 13 15 14 16 17 33 18 34 19 35 20 36 21 37 22 38 21 39 22 40 41 42 43 44 45 46 1.2704 1.2716 1.4023 1.468 1.3956 1.4704 1.5458 1.5592 1.1057 1.1075 1.5591 1.1055 1.1076 1.5326 1.1075 1.1046 1.5323 1.1045 1.1076 1.4988 1.4965 1.4188 1.4258 1.4253 1.4203 1.4104 1.095 1.403 1.0951 1.3998 1.0948 1.4055 1.0954 1.4176 1.0937 1.4196 1.0939 1.42 1.0943 1.4206 1.094 1.1071 1.1065 1.0998 1.0997 1.107 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 1 1 7 2 2 8 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 3 3 17 4 4 18 3 3 3 41 41 42 4 4 4 44 44 45 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 11 11 8 12 12 13 15 15 14 16 16 17 33 33 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 21 39 39 22 40 40 17 19 19 18 20 20 41 42 43 42 43 43 44 45 46 45 46 46 117.7011 117.8477 112.9604 109.5453 109.6449 109.4408 108.72 106.3091 113.0763 109.4809 109.6046 109.4463 108.732 106.2716 112.2194 109.0234 110.0837 110.7695 106.8483 107.788 112.1595 110.1256 108.9389 106.9315 110.73 107.8562 119.9652 120.371 119.5609 119.9216 120.6037 119.3604 123.2565 118.3743 118.3606 123.3222 118.3998 118.2612 121.2755 120.1944 118.5279 120.9471 120.3369 118.7149 121.1143 117.9851 120.8946 121.5316 117.6772 120.7847 119.2145 119.5098 121.2676 119.8376 121.5897 118.5593 119.6469 121.5653 118.7847 119.2383 119.8012 120.9575 124.4561 115.1914 120.348 115.4237 124.4499 120.1249 111.3474 111.0931 105.169 109.6436 109.8283 109.6689 104.8614 111.1044 110.8999 109.5763 110.0102 110.2577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 21 21 21 24 24 22 22 22 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 29 29 30 30 6 6 31 31 32 32 1 1 7 7 2 2 8 8 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 21 21 23 23 23 22 22 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 17 19 41 42 43 18 20 44 45 46 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 1 11 1 11 1 11 2 12 2 12 2 12 13 15 13 15 14 16 14 16 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 3 19 3 19 4 20 4 20 3 17 3 17 4 18 4 4.0033 -176.7699 -62.7142 59.8069 178.3849 -175.5109 4.0415 177.7407 -63.9651 59.0361 -174.138 -51.8236 64.3753 -51.8635 70.4509 -173.3502 64.4404 -173.2452 -57.0463 56.6216 179.7162 -62.2411 -65.7114 57.3832 175.4259 178.5645 -58.3408 59.7018 56.3291 -62.6276 179.273 -66.0046 175.0387 56.9392 178.3064 59.3497 -58.7498 -109.1583 67.1698 128.7353 -54.9366 11.5908 -172.0811 -109.3568 66.7801 11.4628 -172.4003 128.7161 -55.147 -168.4816 12.6011 15.2054 -163.7118 -169.3433 12.1768 14.5468 -163.9331 -178.1842 2.3544 0.7331 -178.7282 177.3301 -1.79 -1.641 179.2389 -177.3979 3.0026 1.084 -178.5154 176.5156 -2.5607 -2.0423 178.8813 1.0998 -179.9225 -179.43 -0.4524 1.1482 179.7995 -179.246 -0.5947 0.6896 -178.6656 179.784 0.4289 0.74 -178.6356 179.7879 0.4123 177.1122 -2.077 -1.8469 178.9639 177.0884 -2.4848 -1.6036 178.8231 -178.064 1.1972 1.3091 -179.4297 -177.9852 1.5474 1.383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 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3.398635 3.483462 4.406460 4.150083 5.137015 4.156679 5.098470 5.324517 6.301604 5.297229 6.257128 6.269567 6.761912 6.233719 8.869440 8.477091 3.096745 2.523424 1.765507 0.000000 3.091965 5.438451 6.585495 7.900586 2.180181 3.502963 1.106994 4.719139 2.165859 5.049537 2.889254 5.431725 2.888126 5.943710 4.266943 5.785687 4.244873 6.679051 5.284877 6.535519 5.252437 6.924258 7.104583 8.501306 2.522212 2.480466 3.787129 3.796892 0.000000 2.482749 5.691993 7.585877 8.131866 2.179031 2.809530 1.112167 4.238670 2.147993 5.056694 3.501228 5.520577 4.094194 5.717743 4.608153 6.255165 5.482957 6.558319 5.871757 7.036756 6.215233 7.148488 8.334311 8.985175 3.098808 2.510073 3.115082 2.607347 1.763951 0.000000 5.690353 2.478484 8.306322 7.541922 2.828268 2.178976 4.251189 1.111973 5.073676 2.147698 5.569665 3.499855 5.806451 4.099016 6.294675 4.600379 6.682571 5.475186 7.103474 5.871494 7.255449 6.215138 8.902222 8.540468 3.144977 2.628662 3.098036 2.495842 4.930521 4.457414 0.000000 5.418891 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4.360875 0.000000 3.454958 3.494791 6.790947 7.190342 0.000000 3.492678 3.455830 7.253034 6.705515 1.545820 0.000000 2.430565 4.966505 6.669428 7.595531 1.559155 2.588612 0.000000 4.962666 2.430824 7.684434 6.617081 2.590281 1.559078 3.982594 0.000000 1.270428 5.488342 5.732433 6.586826 2.566488 3.055121 1.532550 4.465019 0.000000 5.482885 1.271599 6.701652 5.728767 3.053246 2.565343 4.463419 1.532334 4.764339 0.000000 2.405374 5.362332 4.237593 5.609033 3.242129 3.809913 2.619455 4.912311 1.498800 4.736947 0.000000 5.342702 2.407111 5.690099 4.234310 3.795614 3.232219 4.896823 2.614642 4.722386 1.496531 4.360216 0.000000 3.698504 5.041418 3.755235 5.933284 3.419983 4.356909 3.054644 5.220360 2.567405 4.743816 1.418772 4.482160 0.000000 4.995478 3.707439 5.943550 3.676200 4.331965 3.400424 5.186661 3.051032 4.705692 2.571905 4.458299 1.425321 4.976612 0.000000 2.834866 6.090928 3.676431 4.669880 4.416889 4.610207 3.893666 5.588719 2.512059 5.320193 1.425803 4.558797 2.442878 4.317793 0.000000 6.071810 2.834575 4.784645 3.746959 4.595644 4.405784 5.574349 3.885566 5.306399 2.505783 4.558197 1.420348 4.344123 2.442550 4.649232 0.000000 4.867480 5.493859 2.495084 5.442551 4.646340 5.465668 4.455335 6.093901 3.857740 5.311704 2.465721 4.781247 1.410387 5.326214 2.828737 4.224034 0.000000 5.425027 4.865659 5.385941 2.379903 5.423025 4.615459 6.038652 4.443299 5.249157 3.851253 4.726778 2.461001 5.293683 1.402971 4.163828 2.819816 5.364645 0.000000 4.233599 6.459304 2.382847 4.002410 5.412837 5.652878 5.061052 6.394679 3.810563 5.816251 2.460701 4.833078 2.823753 4.689845 1.399801 4.521439 2.461680 4.223724 0.000000 6.425277 4.239614 4.045070 2.491758 5.631502 5.402019 6.367232 5.060371 5.785703 3.812729 4.807708 2.465918 4.684933 2.831169 4.494310 1.405485 4.247778 2.461274 4.018583 0.000000 5.076215 6.173322 1.402327 4.449540 5.503040 6.016252 5.286507 6.612804 4.336323 5.800612 2.839043 4.925623 2.439339 5.170612 2.437656 4.290517 1.417574 4.841524 1.419967 3.863272 0.000000 6.110968 5.081552 4.391671 1.395562 5.979698 5.480492 6.563231 5.281864 5.743066 4.336848 4.870471 2.842375 5.135944 2.442438 4.227218 2.438061 4.835225 1.419609 3.830239 1.420640 4.158574 0.000000 7.483299 7.234623 1.467964 5.412364 7.364719 8.011931 7.333731 8.329277 6.628869 7.210914 5.148671 6.352635 4.300273 6.869826 4.892584 5.261506 2.890995 6.445488 3.729126 4.665451 2.456690 5.347079 0.000000 7.747682 7.125885 3.807361 1.470353 8.019047 7.754722 8.378553 7.662958 7.380527 6.597003 6.194438 5.144935 6.254023 4.893131 5.265470 4.292794 5.446304 3.728754 4.257518 2.890207 4.354144 2.454908 4.642072 0.000000 3.940627 2.880157 5.972532 6.600553 1.105683 2.180761 2.191132 2.771635 2.857723 2.628638 2.986171 3.240343 2.795920 4.042610 4.140715 3.765658 3.839071 5.050415 4.898278 4.823858 4.766256 5.371398 6.432558 7.289699 0.000000 4.354106 3.606163 7.683988 8.173686 1.107512 2.183406 2.183104 2.872517 3.508449 3.458373 4.242584 4.505903 4.233732 5.178679 5.485170 5.293275 5.436046 6.363815 6.451551 6.453397 6.426077 6.913892 8.122596 8.974003 1.771122 0.000000 2.874165 3.944487 6.634948 5.864507 2.179763 1.105458 2.767967 2.190969 2.628745 2.858823 3.255177 2.978039 4.066437 2.770148 3.780717 4.132113 5.094080 3.802629 4.848277 4.888158 5.410362 4.740626 7.550775 6.976274 2.581383 3.092342 0.000000 3.605845 4.353747 8.223432 7.581038 2.182963 1.107614 2.869338 2.183269 3.460138 3.507709 4.518491 4.234904 5.197878 4.217206 5.307439 5.475102 6.400369 5.409309 6.472742 6.442895 6.945481 6.406588 9.026812 8.703536 3.092926 2.497151 1.770590 0.000000 3.203553 5.332086 6.630573 8.154840 2.187070 3.531169 1.107519 4.770867 2.186112 5.059789 2.884714 5.531252 2.881911 5.998115 4.278784 6.000153 4.247703 6.800730 5.295520 6.791303 5.282658 7.147038 7.117152 8.781436 2.498440 2.494397 3.786028 3.860175 0.000000 2.497144 5.684669 7.673331 8.388567 2.198597 2.861079 1.104573 4.334338 2.133091 5.121194 3.502360 5.652820 4.105289 5.796219 4.641443 6.484080 5.511921 6.692926 5.914428 7.291695 6.277383 7.373106 8.392056 9.266143 3.104753 2.518035 3.120737 2.699010 1.787212 0.000000 5.683806 2.498020 8.499581 7.636332 2.866854 2.199018 4.338254 1.104507 5.125859 2.133957 5.670836 3.499464 5.833370 4.104769 6.500825 4.635802 6.750041 5.502869 7.319652 5.916169 7.423407 6.275825 9.022009 8.624654 3.129859 2.707184 3.104674 2.516513 4.999385 4.583844 0.000000 5.323259 3.203524 8.218148 6.554278 3.531607 2.185944 4.768164 1.107578 5.057165 2.185465 5.542067 2.880219 6.026897 2.880208 6.008567 4.269056 6.853071 4.241488 6.815882 5.296402 7.194807 5.282665 8.970960 7.730987 3.787198 3.864392 2.494213 2.495968 5.664690 4.992716 1.787982 0.000000 4.053878 4.844389 4.646124 6.853883 3.043310 4.287849 2.719655 5.138546 2.808608 4.744574 2.185129 4.817158 1.095047 5.500211 3.442381 4.753851 2.159520 6.030364 3.918701 5.340099 3.424762 5.938423 4.944473 7.178768 2.430020 3.623950 4.273351 5.070852 2.236369 3.772756 5.558533 6.071752 0.000000 4.798246 4.065933 6.855058 4.533727 4.267431 3.025921 5.107351 2.720834 4.708694 2.817719 4.797653 2.192596 5.502855 1.095087 4.731166 3.442377 6.063683 2.154960 5.345893 3.926137 5.971438 3.427743 7.835355 5.846925 4.255734 5.056933 2.402722 3.608803 6.045309 5.522099 3.776225 2.240403 5.948787 0.000000 2.478044 6.632777 4.556708 4.825839 4.777285 4.697265 4.176761 5.755182 2.675284 5.707095 2.167116 4.927748 3.425982 4.382615 1.094784 5.237067 3.923279 4.159876 2.175255 5.044960 3.438432 4.491925 5.864709 5.614872 4.715577 5.862090 3.738153 5.226782 4.742460 4.709320 6.716364 6.007609 4.337212 4.594610 0.000000 6.631671 2.469528 5.006655 4.660867 4.694152 4.772207 5.757669 4.166821 5.712417 2.664041 4.948743 2.159348 4.434528 3.425424 5.258325 1.095442 4.244882 3.914934 5.089509 2.179767 4.574737 3.439686 5.184688 4.969566 3.736984 5.220832 4.715350 5.856461 6.018191 6.715356 4.700451 4.728647 4.643539 4.336720 5.975819 0.000000 5.827469 5.638480 2.787673 6.088988 5.157382 6.118397 5.083993 6.608509 4.734228 5.698160 3.449315 5.290752 2.169132 6.038968 3.922385 4.553854 1.093738 6.130196 3.459911 4.647528 2.194370 5.468983 2.588483 5.904940 4.247167 5.789977 5.891289 7.079228 4.702035 6.160835 7.146476 7.445435 2.472145 6.830216 5.016812 4.317415 0.000000 5.571557 5.845588 5.958357 2.559493 6.095468 5.154877 6.564687 5.105314 5.638473 4.752242 5.227990 3.461118 5.993877 2.184704 4.472110 3.913428 6.106489 1.093935 4.589752 3.441790 5.440646 2.167216 7.142127 4.025689 5.862599 7.065310 4.235324 5.795052 7.399860 7.103743 6.185346 4.735347 6.789965 2.502328 4.209800 5.008663 6.954093 0.000000 4.904994 7.229185 2.562715 3.576873 6.363721 6.433574 6.028945 7.108778 4.692581 6.518476 3.460646 5.374143 3.917779 5.022999 2.181892 5.023494 3.443118 4.264485 1.094304 4.250413 2.170311 3.788646 4.026331 3.759211 5.880214 7.428569 5.533648 7.220122 6.331561 6.818313 8.093712 7.400408 5.012623 5.682003 2.534785 5.697528 4.353392 4.431738 0.000000 7.199678 4.880854 3.648229 2.781104 6.396325 6.341500 7.071417 6.011292 6.486657 4.672697 5.347922 3.451326 5.007434 3.925130 5.006790 2.168089 4.275572 3.458207 4.262690 1.094010 3.823726 2.194091 4.024269 2.584241 5.490484 7.179739 5.865927 7.409380 7.362977 8.057248 6.798809 6.319595 5.659962 5.020130 5.669928 2.509884 4.479279 4.349870 4.427559 0.000000 7.582561 6.432139 2.136304 5.379525 6.965498 7.622138 7.146849 7.773048 6.624630 6.549579 5.204212 5.783740 4.218323 6.488820 5.142926 4.596094 2.872869 6.209923 4.123034 4.163885 2.792097 5.098132 1.107100 4.673389 5.953876 7.644400 7.271514 8.679390 6.933057 8.238617 8.394051 8.451097 4.721127 7.487487 6.156622 4.345980 2.362638 7.031252 4.555295 3.465775 0.000000 7.527799 7.690457 2.132664 6.376632 7.470658 8.291434 7.274356 8.744266 6.635469 7.716305 5.197599 7.002909 4.232793 7.562763 5.104087 6.005243 2.881206 7.243587 4.073373 5.569518 2.767419 6.252470 1.106460 5.685611 6.578502 8.170119 7.888509 9.261286 6.908183 8.311697 9.377430 9.467240 4.752803 8.468459 6.108483 5.855269 2.403632 7.933560 4.491167 5.013852 1.809285 0.000000 8.406974 8.072880 2.051647 5.573521 8.398837 8.966943 8.389110 9.218465 7.619868 8.045929 6.126402 7.086651 5.365721 7.532776 5.711909 5.917569 3.962886 6.954535 4.433033 5.134376 3.331601 5.738947 1.099757 4.554414 7.461177 9.173414 8.457489 9.991017 8.202687 9.439918 9.939354 9.799138 6.040632 8.534113 6.607526 5.871421 3.682400 7.587080 4.488968 4.346570 1.805858 1.803568 0.000000 8.311287 8.181878 4.356406 2.049555 8.915944 8.604692 9.172843 8.580332 8.065333 7.592982 6.890396 6.119083 7.052172 5.707204 5.811135 5.356412 6.230841 4.426879 4.764111 3.960499 5.009383 3.324777 5.242736 1.099689 8.238908 9.906846 7.755345 9.504211 9.594614 10.019736 9.575848 8.581661 8.031024 6.578891 6.034081 6.064616 6.727402 4.481416 4.045107 3.678660 5.445223 6.248038 4.998102 0.000000 8.522361 7.038540 4.397452 2.135285 8.401939 8.135393 8.925270 7.844629 8.064066 6.649510 6.888226 5.246085 6.802882 5.172553 6.107247 4.248024 5.951245 4.131469 5.126884 2.887065 5.017693 2.797339 4.948140 1.106970 7.604369 9.283362 7.457203 9.121786 9.304763 9.844453 8.738106 7.911107 7.636031 6.172044 6.526750 4.788779 6.258246 4.552340 4.756310 2.359192 4.781067 6.043177 4.785704 1.802902 0.000000 7.338679 6.970814 2.718667 2.132626 7.623027 7.563648 7.869480 7.610814 6.870532 6.520587 5.563250 5.147131 5.481191 5.072695 4.683449 4.190711 4.536565 4.061150 3.518822 2.869052 3.403947 2.759463 3.561856 1.106816 6.839966 8.575092 6.816082 8.545454 8.157841 8.808674 8.544796 7.827132 6.414986 6.062020 5.194274 4.744267 4.948834 4.488271 3.109926 2.407722 3.690366 4.590028 3.518724 1.807580 1.816278 0.000000 0.2835406 0.2052866 0.1573902 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 274 274 274 274 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15886 LenP2D= 49930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.17D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 272 273 273 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1074.37462657050 -1074.41861907718 -0.043992506683 -1074.67216113199 -0.253542054815 -1074.71331009692 -0.041148964922 -1074.79063871130 -0.077328614385 -1074.79188945875 -0.001250747447 -1074.79227036630 -0.000380907551 -1074.79236029941 -0.000089933107 -1074.79236461868 -0.000004319272 -1074.79284023451 -0.000475615832 -1074.79284461657 -0.000004382056 -1074.79284274107 0.000001875495 -1074.79284514225 -0.000002401177 -1074.79284517448 -0.000000032236 -1074.79284518098 -0.000000006495 -1074.79284518155 -0.000000000569 -1074.79284518167 -0.000000000122 -1074.79284518169 -0.000000000020 -1074.79284518 18 1.070758219353e+03 -6.766145725354e+03 2.490967744936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60343465e+00 -6.52955966e-01 -9.25626084e-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 8 8 8 8 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 0.011022619 -0.002061775 0.077985019 0.004119521 0.003738315 -0.078708669 -0.010357444 0.000895392 0.000537613 -0.005372543 0.000886797 0.009317627 0.000593670 0.002933010 -0.009146757 0.000960951 -0.002865516 0.009181234 0.011692095 -0.009362028 -0.003485280 0.011864442 0.009405174 0.002800767 -0.005047943 -0.002494029 -0.061349599 0.000078174 0.000804477 0.060292170 0.005420683 0.001686409 0.004972801 0.005185397 -0.000802372 -0.005129570 0.005989303 -0.001695879 -0.007789128 0.008186333 0.001406143 0.007401257 0.000501852 0.001597172 0.011085682 -0.000650932 -0.001056277 -0.009583592 -0.001635783 -0.002416222 -0.003471229 0.000561639 0.001617828 -0.002092709 0.003780919 -0.001824190 0.001242573 -0.002311358 0.000232490 -0.002628103 -0.002860399 0.002477712 0.010290349 0.004273902 0.005972403 0.011607654 -0.009975690 0.003419470 0.006072895 -0.004035641 -0.002074753 0.010041830 0.001061841 0.000287458 0.001616549 0.000372704 0.000795425 0.000670161 0.000824623 -0.000389215 -0.001881923 0.000260095 -0.000867919 -0.000688145 -0.001783691 -0.000115229 -0.002454439 -0.005200542 0.001184740 0.000839982 -0.005271661 -0.001098585 -0.000486732 -0.001406959 -0.000019533 0.002611482 0.001608970 -0.000637372 -0.001396658 0.001742412 0.000718399 0.001466943 0.001359382 -0.000222873 -0.000862268 0.001865778 0.000075251 0.000085790 -0.001776607 -0.001831053 -0.005960725 -0.002140868 0.000606622 0.003390714 -0.003020018 0.000538405 0.000983199 -0.005276509 -0.001871003 -0.002951649 0.001988274 0.001867359 -0.008657752 0.000597650 -0.006633319 -0.004489490 -0.002502681 -0.002101861 -0.007590360 -0.007039766 -0.001907892 -0.003547357 -0.005269499 0.003549538 -0.007196780 -0.002976696 -0.002347096 -0.002945377 0.078708669 0.012782737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.81220573279 -1074.81222630203 -0.000020569241 -1074.81222569259 0.000000609437 -1074.81222642864 -0.000000736045 -1074.81222647323 -0.000000044593 -1074.81222647638 -0.000000003154 -1074.81222647681 -0.000000000428 -1074.81222647687 -0.000000000057 -1074.81222647688 -0.000000000010 -1074.81222648 9 1.069487577769e+03 -6.656689749225e+03 2.437070946965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813649 -18.804137 -18.744101 -18.741393 -9.982586 -9.981093 -9.978502 -9.977448 -9.967904 -9.955575 -9.924869 -9.921295 -9.918761 -9.917284 -9.915541 -9.915052 -9.914591 -9.914468 -9.913355 -9.911284 -9.901273 -9.899486 -9.899283 -9.898440 -0.987209 -0.979486 -0.937869 -0.934783 -0.789530 -0.784985 -0.735384 -0.710310 -0.700618 -0.691372 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0.277893 0.282450 0.286170 0.294466 0.300772 0.302730 0.304368 0.313017 0.320776 0.323729 0.330491 0.331502 0.338233 0.345886 0.354658 0.360215 0.363110 0.366238 0.372138 0.374103 0.376761 0.390519 0.391550 0.392879 0.399671 0.403378 0.406883 0.412900 0.414927 0.425489 0.432443 0.440386 0.447345 0.449752 0.456915 0.469007 0.472531 0.479456 0.491072 0.497717 0.507443 0.516910 0.520789 0.532262 0.536310 0.546969 0.552672 0.570201 0.577085 0.583070 0.584441 0.599158 0.615319 0.624427 0.632416 0.644902 0.658313 0.661968 0.665071 0.678875 0.693890 0.724681 0.735245 0.750554 0.758467 0.761835 0.782869 0.787920 0.798531 0.804292 0.824317 0.839130 0.840367 0.856297 0.871859 0.890780 0.894939 0.906338 0.918099 0.922167 0.926592 0.938251 0.957730 0.964258 0.981612 0.988914 1.000358 1.009466 1.025081 1.037150 1.041576 1.046061 1.060005 1.069768 1.081022 1.094034 1.104064 1.121861 1.122733 1.133599 1.141235 1.156424 1.175030 1.175850 1.185565 1.215026 1.235496 1.246364 1.271614 1.290573 1.301541 1.338300 1.352670 1.381869 1.410874 1.462055 1.504409 1.512098 1.727490 1.754780 1.785420 1.816863 22.282778 22.312214 22.494778 22.500053 22.503597 22.517135 22.558195 22.565304 22.570282 22.576167 22.586433 22.629217 22.660194 22.663512 22.672756 22.678603 22.717248 22.720261 22.773253 22.779838 41.546106 41.564808 41.570438 41.574729 29.116363 29.116272 29.117009 29.117085 15.956993 15.956203 15.956212 15.956968 15.958201 15.957950 15.954155 15.954088 15.954437 15.953426 15.954227 15.954157 15.953982 15.954238 15.953570 15.954089 15.955972 15.955973 15.957969 15.957796 2.544371 2.545894 2.609014 2.607124 1.555900 1.557517 1.404669 1.657031 1.676070 1.638648 1.578248 1.566521 1.646322 1.642494 1.582712 1.617564 1.544595 1.521256 1.597268 1.419381 1.193706 1.194406 1.708566 1.737547 1.353249 1.332218 1.178939 1.329938 1.186400 1.124336 1.201048 1.441524 1.305647 1.241306 1.340911 1.318028 1.240129 1.357141 1.543369 1.518110 1.161125 1.521907 1.197760 1.777973 1.418020 1.526743 1.441854 1.786724 1.601790 1.618698 1.349334 1.852018 1.278762 1.434919 1.943010 1.688310 1.705157 1.138039 1.176083 1.755622 1.775294 2.327154 2.331037 1.865818 1.863596 1.395596 1.398234 1.829645 1.832218 1.800520 1.854286 1.291043 1.182655 1.307295 1.280433 1.338257 1.426376 1.553440 1.259108 1.336889 1.054916 1.333860 1.187048 1.306441 1.397517 1.359761 1.511482 1.381133 1.444206 1.426004 1.357819 1.362085 1.455089 1.421582 1.500810 1.411077 1.393358 1.579407 1.235290 1.415275 1.187658 1.482022 1.440050 1.216284 1.407968 1.470963 1.665059 1.372321 1.463350 1.413536 1.715061 1.327596 1.644052 1.829249 1.606153 1.514340 1.573509 1.729533 1.654515 1.491453 1.575253 1.369716 1.752389 1.795370 1.581408 1.810010 1.636395 1.803014 1.556714 1.691284 1.689537 1.868695 1.688005 1.691396 2.121534 1.840177 2.023666 1.669718 1.847568 2.115493 2.007855 2.309273 2.149007 2.098274 1.824664 2.208462 1.812652 1.810019 2.335085 2.367165 2.320385 2.140346 2.048908 1.938979 2.016228 2.202617 2.357335 2.141365 2.088568 2.216694 1.983668 2.272652 1.975997 2.200468 2.723019 2.284612 2.802507 2.626468 2.336903 2.329020 2.146006 2.237422 2.352892 2.492658 2.101235 2.559066 2.345157 2.418723 2.474670 2.309364 2.407221 2.675358 2.459012 2.452104 2.461070 2.553744 2.548870 2.395724 2.764228 2.849963 2.746164 2.772333 2.665335 2.901048 2.768457 2.760439 3.015881 2.852997 2.787059 2.821035 2.906424 2.931553 2.581330 2.925593 2.966287 2.972849 2.790618 2.882102 2.901340 2.814344 2.960398 2.899718 2.951034 2.757303 2.734465 2.800395 2.808263 2.752057 2.883381 2.616300 2.686138 2.819655 2.719941 2.777615 2.753803 2.787716 2.758788 2.776933 2.832494 2.801953 2.985615 3.018364 5.122794 5.174174 5.384579 5.470452 57.410594 57.407406 57.407777 57.404220 57.408231 57.391122 57.411441 57.407430 57.406656 57.406459 57.402320 57.404764 57.394266 57.390776 57.371330 57.384718 57.399484 57.399212 57.382301 57.382831 105.840484 105.841281 105.841792 105.841677 1.069487577769D+03 PT14255.300S Fri Jan 5 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AuxInfo=1/0/N:23,24,5,6,7,8,13,15,14,16,17,19,18,20,11,12,21,22,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:46O1O1OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000229241 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,5,6,7,8,13,15,14,16,17,19,18,20,11,12,21,22,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:46O1O1OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11975.inp" -scrdir="/scratch/" chk=000229241-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 000229241 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000126 0.000042 0.045467 0.019052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.838236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2075.3189994998 284 664 284 87 87 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 46 46 46 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 0 304.2115999999998 AuxInfo=1/0/N:23,24,5,6,7,8,13,15,14,16,17,19,18,20,11,12,21,22,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:46O1O1OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.373919 0.000000 6.424734 6.979758 0.000000 6.821568 6.464584 4.360875 0.000000 3.454958 3.494791 6.790947 7.190342 0.000000 3.492678 3.455830 7.253034 6.705515 1.545820 0.000000 2.430565 4.966505 6.669428 7.595531 1.559155 2.588612 0.000000 4.962666 2.430825 7.684434 6.617081 2.590281 1.559078 3.982594 0.000000 1.270428 5.488342 5.732433 6.586826 2.566488 3.055120 1.532550 4.465018 0.000000 5.482885 1.271600 6.701652 5.728767 3.053246 2.565343 4.463419 1.532334 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6.106489 1.093935 4.589752 3.441791 5.440647 2.167217 7.142127 4.025689 5.862600 7.065310 4.235324 5.795052 7.399860 7.103743 6.185346 4.735348 6.789965 2.502328 4.209800 5.008663 6.954094 0.000000 4.904994 7.229186 2.562716 3.576873 6.363722 6.433574 6.028945 7.108778 4.692581 6.518477 3.460646 5.374144 3.917779 5.022999 2.181892 5.023495 3.443118 4.264485 1.094304 4.250413 2.170312 3.788646 4.026331 3.759212 5.880215 7.428569 5.533648 7.220123 6.331561 6.818313 8.093712 7.400409 5.012622 5.682004 2.534785 5.697528 4.353392 4.431738 0.000000 7.199678 4.880854 3.648229 2.781104 6.396325 6.341499 7.071416 6.011292 6.486657 4.672698 5.347921 3.451326 5.007434 3.925129 5.006790 2.168089 4.275572 3.458207 4.262690 1.094009 3.823726 2.194090 4.024269 2.584241 5.490484 7.179738 5.865926 7.409380 7.362976 8.057248 6.798809 6.319596 5.659961 5.020129 5.669927 2.509883 4.479279 4.349870 4.427559 0.000000 7.582561 6.432139 2.136304 5.379525 6.965498 7.622138 7.146849 7.773048 6.624631 6.549579 5.204213 5.783740 4.218322 6.488820 5.142927 4.596095 2.872869 6.209923 4.123034 4.163885 2.792097 5.098132 1.107100 4.673389 5.953877 7.644399 7.271514 8.679390 6.933057 8.238618 8.394051 8.451097 4.721127 7.487488 6.156623 4.345980 2.362638 7.031253 4.555296 3.465775 0.000000 7.527799 7.690457 2.132663 6.376632 7.470657 8.291434 7.274356 8.744266 6.635469 7.716305 5.197599 7.002909 4.232792 7.562762 5.104086 6.005243 2.881205 7.243586 4.073373 5.569517 2.767418 6.252470 1.106460 5.685611 6.578502 8.170118 7.888508 9.261286 6.908183 8.311697 9.377429 9.467240 4.752803 8.468459 6.108482 5.855269 2.403632 7.933560 4.491167 5.013852 1.809285 0.000000 8.406973 8.072880 2.051647 5.573521 8.398837 8.966942 8.389109 9.218465 7.619868 8.045929 6.126401 7.086651 5.365721 7.532775 5.711909 5.917569 3.962885 6.954534 4.433032 5.134375 3.331600 5.738946 1.099757 4.554414 7.461176 9.173413 8.457488 9.991016 8.202686 9.439917 9.939354 9.799138 6.040632 8.534113 6.607526 5.871420 3.682400 7.587080 4.488967 4.346570 1.805858 1.803568 0.000000 8.311287 8.181878 4.356406 2.049555 8.915944 8.604692 9.172842 8.580332 8.065332 7.592982 6.890395 6.119083 7.052172 5.707203 5.811134 5.356412 6.230841 4.426878 4.764110 3.960499 5.009383 3.324776 5.242736 1.099689 8.238907 9.906845 7.755345 9.504211 9.594614 10.019736 9.575848 8.581661 8.031023 6.578891 6.034080 6.064615 6.727402 4.481416 4.045106 3.678660 5.445223 6.248038 4.998102 0.000000 8.522362 7.038540 4.397452 2.135285 8.401939 8.135393 8.925269 7.844629 8.064066 6.649510 6.888226 5.246085 6.802881 5.172553 6.107247 4.248024 5.951245 4.131469 5.126883 2.887065 5.017693 2.797339 4.948140 1.106970 7.604369 9.283362 7.457203 9.121786 9.304763 9.844452 8.738105 7.911107 7.636031 6.172044 6.526750 4.788778 6.258246 4.552340 4.756311 2.359192 4.781067 6.043176 4.785704 1.802902 0.000000 7.338680 6.970814 2.718667 2.132626 7.623027 7.563648 7.869480 7.610815 6.870533 6.520587 5.563250 5.147131 5.481191 5.072695 4.683449 4.190711 4.536565 4.061150 3.518822 2.869052 3.403947 2.759463 3.561856 1.106816 6.839966 8.575092 6.816082 8.545455 8.157841 8.808674 8.544796 7.827132 6.414986 6.062020 5.194274 4.744267 4.948834 4.488271 3.109927 2.407722 3.690366 4.590027 3.518723 1.807580 1.816278 0.000000 C20H22O4 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 0 304.2115999999998 AuxInfo=1/0/N:23,24,5,6,7,8,13,15,14,16,17,19,18,20,11,12,21,22,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:46O1O1OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s3s17s19;s4s18s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2835406 0.2052866 0.1573902 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= 17766 NPrTT= 90670 LenC2= 15886 LenP2D= 49930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.17D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 269 269 271 271 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1074.40660970677 -1074.39011688723 0.016492819540 -1074.66451015249 -0.274393265262 -1074.70839050054 -0.043880348049 -1074.80778536041 -0.099394859872 -1074.81124426113 -0.003458900725 -1074.81206102643 -0.000816765293 -1074.81220543303 -0.000144406602 -1074.81221357224 -0.000008139206 -1074.81219747421 0.000016098024 -1074.81220017510 -0.000002700890 -1074.81219817204 0.000002003066 -1074.81220080704 -0.000002635004 -1074.81220087771 -0.000000070666 -1074.81220088205 -0.000000004343 -1074.81220088224 -0.000000000193 -1074.81220088228 -0.000000000034 -1074.81220088216 0.000000000111 -1074.81220088 18 1.069487710245e+03 -6.656689988511e+03 2.437071077884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652436 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= 800000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 8.07D+02 1.58D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 3.06D+02 2.98D+00. 138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.16D+00 6.81D-02. 138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 5.25D-04 1.41D-03. 87 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 5.24D-08 1.18D-05. 8 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 3.94D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.90D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 649 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.384 3.643 145.123 1.668 -6.944 215.062 618.566 10.921 207.692 -5.334 -21.292 526.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9274S Fri Jan 5 20:27:28 2018 -18.81365 -18.80414 -18.74410 -18.74139 -9.98259 -9.98109 -9.97850 -9.97744 -9.96791 -9.95558 -9.92488 -9.92130 -9.91876 -9.91729 -9.91553 -9.91506 -9.91459 -9.91447 -9.91335 -9.91128 -9.90127 -9.89948 -9.89927 -9.89843 -0.98721 -0.97949 -0.93787 -0.93478 -0.78954 -0.78498 -0.73538 -0.71031 -0.70062 -0.69137 -0.69083 -0.67781 -0.65177 -0.64379 -0.60511 -0.57004 -0.56331 -0.55879 -0.55391 -0.53308 -0.50347 -0.49908 -0.48598 -0.47853 -0.44456 -0.44142 -0.43124 -0.42922 -0.41955 -0.41903 -0.41310 -0.41035 -0.40259 -0.40049 -0.39410 -0.38579 -0.38471 -0.38001 -0.37219 -0.36273 -0.35830 -0.35427 -0.34669 -0.34472 -0.33723 -0.33095 -0.32779 -0.31870 -0.31591 -0.31461 -0.29839 -0.29599 -0.29059 -0.28818 -0.28598 -0.27966 -0.27511 -0.24133 -0.23592 -0.21015 -0.20310 -0.19351 -0.19056 -0.08747 -0.08443 -0.04961 -0.04571 -0.00326 0.00087 0.02279 0.03398 0.06741 0.07130 0.08065 0.08827 0.09776 0.09791 0.09948 0.10983 0.11124 0.12127 0.13059 0.13277 0.13839 0.14394 0.14755 0.14899 0.15035 0.15137 0.15401 0.16028 0.16394 0.16562 0.17005 0.17145 0.17602 0.17727 0.18755 0.18857 0.19085 0.19762 0.20203 0.20835 0.21440 0.22361 0.22596 0.23150 0.24060 0.24643 0.24835 0.25892 0.26487 0.26775 0.27321 0.27790 0.28247 0.28617 0.29447 0.30078 0.30274 0.30438 0.31303 0.32078 0.32373 0.33052 0.33151 0.33824 0.34589 0.35466 0.36021 0.36312 0.36625 0.37212 0.37411 0.37677 0.39052 0.39157 0.39289 0.39967 0.40338 0.40689 0.41290 0.41494 0.42548 0.43245 0.44039 0.44736 0.44974 0.45692 0.46901 0.47253 0.47944 0.49108 0.49771 0.50748 0.51691 0.52079 0.53226 0.53631 0.54698 0.55267 0.57020 0.57710 0.58307 0.58444 0.59916 0.61531 0.62442 0.63240 0.64492 0.65829 0.66197 0.66508 0.67884 0.69391 0.72468 0.73525 0.75055 0.75847 0.76184 0.78286 0.78793 0.79853 0.80430 0.82432 0.83915 0.84037 0.85631 0.87185 0.89078 0.89494 0.90635 0.91810 0.92218 0.92660 0.93826 0.95775 0.96426 0.98161 0.98890 1.00036 1.00948 1.02509 1.03716 1.04159 1.04608 1.06001 1.06977 1.08101 1.09404 1.10408 1.12186 1.12274 1.13361 1.14124 1.15643 1.17504 1.17587 1.18557 1.21503 1.23550 1.24637 1.27163 1.29058 1.30155 1.33831 1.35267 1.38188 1.41087 1.46206 1.50442 1.51211 1.72749 1.75479 1.78544 1.81688 22.28278 22.31222 22.49478 22.50006 22.50360 22.51714 22.55820 22.56530 22.57029 22.57617 22.58644 22.62922 22.66019 22.66351 22.67276 22.67860 22.71725 22.72027 22.77325 22.77984 41.54611 41.56481 41.57044 41.57473 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 O O O O 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 -0.226911 -0.234969 -0.280613 -0.265271 -0.381437 -0.382711 -0.527817 -0.530166 0.085037 0.089676 0.341312 0.334397 -0.362528 -0.337042 -0.352905 -0.377425 -0.366077 -0.379287 -0.349660 -0.338382 0.348075 0.342784 -0.545228 -0.557195 0.239951 0.214797 0.241524 0.214719 0.213301 0.236658 0.234807 0.214634 0.241168 0.243979 0.277372 0.270558 0.243154 0.254642 0.251779 0.237926 0.223611 0.232212 0.246386 0.245840 0.220209 0.255116 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.226911 -0.234969 -0.280613 -0.265271 0.073311 0.073531 -0.077858 -0.080725 0.085037 0.089676 0.341312 0.334397 -0.121360 -0.093063 -0.075532 -0.106867 -0.122923 -0.124645 -0.097880 -0.100457 0.348075 0.342784 0.156981 0.163970 0.00000 1.74750163e+00 -3.56093328e-01 9.76839774e-01 3.12384439e+02 3.64340930e+00 1.45122534e+02 1.66806876e+00 -6.94423311e+00 2.15062095e+02 -8.0590 -5.6577 -0.0005 -0.0003 -0.0002 9.4241 22.1232 24.9523 39.2032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6975 24.8540 39.1348 46.1703 57.2241 66.2574 77.7107 88.3663 112.5822 132.6090 135.9861 142.8475 157.3717 197.0631 203.2493 229.0257 233.7935 257.0991 259.6442 269.7384 300.4435 315.8416 329.7073 334.3755 410.6675 416.6949 420.2156 441.4971 462.6816 469.6942 503.2934 511.0215 512.6250 533.2806 548.2298 625.2494 626.2254 639.3689 643.7819 669.1082 669.8127 735.0082 751.0134 773.0494 781.5512 797.5362 811.4996 822.3254 824.1421 840.8824 853.4150 904.8142 922.2390 945.6915 965.2572 977.2031 979.6160 980.9868 986.2379 990.4902 998.9872 1002.6857 1018.0827 1023.8015 1080.9038 1087.5890 1111.0372 1113.4291 1114.5962 1120.3611 1136.7828 1149.2297 1155.2437 1158.7695 1173.6024 1179.5781 1208.2326 1229.6092 1239.3404 1254.1083 1285.8501 1288.1649 1297.5744 1300.3673 1312.9125 1317.1813 1327.3524 1366.2825 1373.2231 1377.1790 1425.4572 1428.3627 1436.2317 1440.0790 1457.8300 1459.7874 1461.2044 1468.0389 1472.0931 1473.2602 1474.1224 1477.4178 1496.5867 1499.7839 1553.0689 1553.7334 1582.5147 1589.3889 1617.2310 1620.4377 2963.4899 2966.5855 2983.5626 2987.3620 2995.9293 2998.2849 3032.5569 3054.1096 3057.5889 3057.8921 3069.0697 3072.9384 3127.4343 3127.4895 3141.7201 3142.6545 3143.2064 3149.3225 3164.4995 3165.4456 3170.1014 3170.6695 6.5197 5.5659 6.2527 3.6941 3.7713 5.4302 4.4730 5.2520 4.5352 4.4309 3.0436 4.1472 4.1790 3.2436 2.4902 1.4577 1.2795 2.1574 3.4549 2.8034 3.8110 3.8827 5.0180 4.1949 3.0196 2.9696 3.0588 3.6412 4.6251 3.7872 3.3118 3.2069 2.7297 4.7788 4.2339 5.7792 6.4950 3.4959 4.5876 2.7611 2.8871 2.3782 3.7454 3.7159 5.4784 2.4188 1.3880 2.0046 1.2584 1.6381 1.7498 1.8009 2.4810 1.4023 1.3680 5.7544 4.2979 1.6275 2.9943 1.4926 2.8181 2.3304 2.9790 2.1036 2.3392 2.8471 1.2642 1.3229 1.3200 1.2552 1.2777 1.4803 1.3343 1.3209 1.2350 1.2485 1.3803 3.0210 3.1745 2.0199 2.0504 1.9304 1.2928 1.3492 1.3361 1.4215 1.1894 1.8132 3.8703 3.8465 4.3112 3.9856 1.1703 1.2154 1.0928 1.1102 1.0915 1.0500 1.0536 1.1011 1.0756 1.0804 2.4175 2.4453 8.0966 7.9325 7.4752 8.1820 6.4155 6.6059 1.0326 1.0327 1.0601 1.0616 1.0623 1.0618 1.0988 1.1030 1.1041 1.1050 1.0993 1.1003 1.0999 1.1001 1.0876 1.0879 1.0878 1.0879 1.0952 1.0952 1.0973 1.0965 0.0018 0.0020 0.0056 0.0046 0.0073 0.0140 0.0159 0.0242 0.0339 0.0459 0.0332 0.0499 0.0610 0.0742 0.0606 0.0450 0.0412 0.0840 0.1372 0.1202 0.2027 0.2282 0.3214 0.2763 0.3000 0.3038 0.3182 0.4182 0.5834 0.4923 0.4943 0.4934 0.4226 0.8007 0.7498 1.3312 1.5007 0.8420 1.1202 0.7283 0.7632 0.7570 1.2446 1.3084 1.9716 0.9065 0.5385 0.7987 0.5036 0.6824 0.7509 0.8687 1.2433 0.7389 0.7510 3.2376 2.4301 0.9228 1.7160 0.8628 1.6570 1.3804 1.8192 1.2991 1.6102 1.9842 0.9194 0.9663 0.9662 0.9283 0.9728 1.1519 1.0492 1.0450 1.0022 1.0235 1.1872 2.6911 2.8728 1.8718 1.9974 1.8873 1.2825 1.3442 1.3569 1.4530 1.2346 1.9942 4.3001 4.2983 5.1613 4.7909 1.4223 1.4850 1.3684 1.3939 1.3731 1.3333 1.3452 1.4081 1.3771 1.3894 3.1902 3.2408 11.5062 11.2827 11.0298 12.1779 9.8861 10.2198 5.3430 5.3548 5.5599 5.5822 5.6177 5.6238 5.9538 6.0618 6.0814 6.0875 6.1009 6.1219 6.3386 6.3396 6.3251 6.3303 6.3320 6.3573 6.4618 6.4658 6.4969 6.4947 1.8367 0.8446 0.1450 1.1524 0.6324 0.1694 0.0383 0.2131 15.1099 3.2504 7.6355 4.6697 4.4868 1.7931 0.5667 0.6233 0.1995 1.6066 7.1466 0.3650 0.2269 2.7813 0.4979 3.6535 0.1899 0.1414 0.9158 3.8057 0.4249 1.1825 14.0315 11.3161 0.9098 29.6445 20.6922 1.9965 0.9452 10.3319 2.1720 7.4861 16.5131 5.7716 11.2757 2.8440 2.8093 28.4796 26.0084 15.9963 2.9479 135.7196 8.0768 1.1178 0.5600 0.0678 0.5252 102.8610 20.8476 10.4842 16.6030 1.4039 1.1455 2.8140 3.3438 0.1595 2.3212 1.7900 0.8950 8.7914 4.8470 0.8947 32.6067 121.9952 0.3688 2.1668 29.3402 115.1508 0.8354 104.4978 170.9303 4.8199 180.4611 148.1941 1.1481 39.8363 14.3923 6.8516 1.2796 0.8712 24.3252 16.4479 29.1702 0.6849 6.8241 5.2211 22.0079 20.0000 24.5872 13.4996 10.3388 2.3381 48.3228 21.6703 16.1472 19.1133 138.5277 157.0364 124.3504 79.4804 55.3145 181.0611 43.3088 71.9036 1.2264 36.2388 13.4639 40.9529 2.5023 20.9194 39.5516 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