Gaussian 09 GINC-KIMIK2063 CBGUSER 000251233 EM64L-G09RevD.01 9-Feb-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 200.14859999999993 0 1 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,9,4,11,3,7,5,2,1/E:(3,4)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25161.inp" -scrdir="/scratch/" chk=000251233.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 000251233 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 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 1 1 1 1 1 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 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 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 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 36 7 43 4 6 8 17 5 18 19 7 20 10 21 22 9 23 12 24 25 11 26 27 13 28 29 14 15 30 31 32 33 16 34 35 37 38 39 40 41 42 44 45 46 1.448 0.974 1.4315 0.9893 1.5421 1.543 1.5441 1.1206 1.5311 1.1066 1.1124 1.5539 1.1126 1.534 1.1082 1.1067 1.5338 1.1133 1.526 1.1088 1.1091 1.5426 1.1099 1.1045 1.5354 1.1075 1.1069 1.5342 1.5341 1.1217 1.0954 1.097 1.0959 1.5271 1.1075 1.1078 1.0951 1.0944 1.0955 1.0953 1.0948 1.0952 1.0958 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 5 7 4 4 4 6 6 8 3 3 3 5 5 18 1 1 1 4 4 7 3 3 3 10 10 21 2 2 2 5 5 9 3 3 3 12 12 24 7 7 7 11 11 26 6 6 6 13 13 28 9 9 9 14 14 15 8 8 8 31 31 32 10 10 10 16 16 34 11 11 11 37 37 38 11 11 11 40 40 41 13 13 13 44 44 45 1 2 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 36 43 6 8 17 8 17 17 5 18 19 18 19 19 4 7 20 7 20 20 10 21 22 21 22 22 5 9 23 9 23 23 12 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 14 15 30 15 30 30 31 32 33 32 33 33 16 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 44 45 46 45 46 46 111.0004 109.3708 109.4473 111.9718 107.9077 112.3669 107.7254 107.2107 112.7003 109.7724 109.936 110.0185 108.7651 105.3855 110.5135 102.7827 106.6947 112.4974 111.9203 111.8925 112.3876 109.3602 109.9135 109.3271 109.941 105.6881 108.5233 110.7188 102.7872 111.0933 111.2385 112.1374 114.6353 109.0324 108.6789 109.3315 109.1844 105.5891 111.7822 108.837 110.3802 109.877 110.317 105.4427 111.413 109.9803 110.0315 109.719 109.7229 105.8216 111.2738 110.1868 107.7809 110.4608 108.4451 108.5989 111.7928 111.4311 111.0694 107.4512 107.4868 107.3873 111.6867 109.8913 109.8751 109.7136 109.6825 105.8232 111.3345 111.8704 111.0615 107.8057 107.1829 107.3616 111.136 111.7911 111.4371 107.3576 107.3037 107.5872 111.6506 111.6126 111.1706 107.3879 107.4137 107.3741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 36 36 36 43 43 43 6 6 6 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 6 6 6 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 5 5 5 23 23 23 3 3 3 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 9 9 9 15 15 15 30 30 30 9 9 9 14 14 14 30 30 30 10 10 10 34 34 34 35 35 35 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 7 20 5 9 23 5 18 19 5 18 19 5 18 19 10 21 22 10 21 22 10 21 22 12 24 25 12 24 25 12 24 25 1 7 20 1 7 20 1 7 20 2 9 23 2 9 23 2 9 23 13 28 29 13 28 29 13 28 29 11 26 27 11 26 27 11 26 27 31 32 33 31 32 33 31 32 33 14 15 30 14 15 30 14 15 30 16 34 35 16 34 35 16 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 -36.6562 -156.9091 85.2375 -54.3187 67.8574 -172.2104 167.9319 -69.0645 46.4215 -66.7847 56.2188 171.7049 50.9692 173.9728 -70.5412 -168.5099 -46.9002 68.7022 66.4353 -171.955 -56.3527 -51.4323 70.1774 -174.2202 -62.6911 60.2265 174.8532 60.9675 -176.1149 -61.4882 179.1394 -57.9429 56.6837 162.9656 -82.7886 44.2027 40.0995 154.3453 -78.6634 -74.8618 39.384 166.3753 53.4082 -68.5395 165.782 -65.4665 172.5858 46.9073 167.5274 45.5797 -80.0988 178.012 -60.1029 56.0868 56.3835 178.2686 -65.5418 -59.2156 62.6696 178.8592 59.2654 -62.2811 -177.5501 179.926 58.3794 -56.8896 -54.8981 -176.4446 68.2864 60.6531 -59.6057 -179.2917 -62.1033 177.6379 57.9519 -177.1653 62.5759 -57.1101 74.681 -162.4423 -44.0979 -164.3747 -41.498 76.8464 -48.5393 74.3374 -167.3182 179.7544 57.7534 -58.2953 57.7181 -64.2829 179.6684 -58.1419 179.8571 63.8084 -59.5574 61.1414 -178.9157 177.7234 -61.5779 58.365 58.8227 179.5214 -60.5357 179.7153 -60.3494 60.0862 -56.9328 63.0025 -176.5619 61.8744 -178.1903 -57.7546 -60.1121 60.0933 179.9526 61.9911 -177.8035 -57.9442 177.8268 -61.9678 57.8915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 276 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= 12246 NPrTT= 59766 LenC2= 10774 LenP2D= 33697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.24D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00231 0.00251 0.00259 0.00285 0.00300 0.00307 0.00316 0.00338 0.00393 0.00409 0.00461 0.00534 0.00668 0.01471 0.03214 0.03246 0.03310 0.03397 0.03470 0.03476 0.03494 0.03629 0.04039 0.04401 0.04655 0.04692 0.04714 0.04737 0.04763 0.04786 0.04800 0.04811 0.04821 0.04935 0.05142 0.05388 0.05412 0.05450 0.05483 0.05491 0.05530 0.05557 0.05579 0.05622 0.07521 0.07664 0.08331 0.08407 0.08528 0.08729 0.08749 0.08903 0.12192 0.12258 0.12335 0.12488 0.12537 0.12610 0.14886 0.15873 0.15971 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16005 0.16017 0.16038 0.16050 0.16336 0.16573 0.16704 0.16888 0.17190 0.17657 0.18333 0.19703 0.20374 0.21788 0.21904 0.21970 0.22381 0.22676 0.23331 0.27398 0.28275 0.28363 0.28626 0.28942 0.29038 0.29053 0.29080 0.29253 0.29524 0.29741 0.31010 0.31254 0.31577 0.31937 0.32320 0.32414 0.32482 0.32666 0.32709 0.32777 0.32839 0.32858 0.32875 0.32930 0.32952 0.33128 0.33233 0.33502 0.34119 0.34139 0.34141 0.34162 0.34170 0.34194 0.34206 0.34224 0.34242 0.34254 0.34283 0.35246 0.36783 0.41864 0.49622 0.52273 RFO step: Lambda=-5.89795128D-08. 1 2 3 0.00150537 0.00000151 0.00000000 0.00000105 0.00000002 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 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 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.81649 1.86881 2.78491 1.88258 2.93959 2.93767 2.94582 2.10208 2.91446 2.10146 2.09350 2.92915 2.09633 2.92035 2.09741 2.09816 2.91834 2.08676 2.92209 2.09465 2.09241 2.93016 2.09418 2.10096 2.92205 2.09576 2.09870 2.92495 2.92259 2.09488 2.08958 2.08866 2.08893 2.91742 2.09659 2.09603 2.08839 2.09427 2.09005 2.09051 2.09384 2.09064 2.09123 2.09102 2.08926 1.90334 1.83094 1.90778 1.97675 1.87908 1.97220 1.86165 1.85984 2.01392 1.89611 1.90526 1.90154 1.87485 1.86682 1.92726 1.80654 1.89653 1.98295 1.93316 1.91205 2.00964 1.88474 1.91406 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-0.00019 -0.00023 -0.00027 -0.00027 -0.00032 0.00001 -0.00004 -0.00001 -0.00002 -0.00007 -0.00004 -0.00003 -0.00007 -0.00005 2.81637 1.86888 2.78483 1.88255 2.93968 2.93757 2.94576 2.10209 2.91447 2.10141 2.09344 2.92920 2.09636 2.92034 2.09744 2.09814 2.91839 2.08675 2.92214 2.09465 2.09240 2.93015 2.09414 2.10097 2.92207 2.09574 2.09869 2.92497 2.92258 2.09488 2.08955 2.08863 2.08892 2.91746 2.09659 2.09601 2.08834 2.09426 2.09002 2.09047 2.09381 2.09062 2.09121 2.09099 2.08923 1.90340 1.83109 1.90776 1.97688 1.87926 1.97205 1.86150 1.85985 2.01397 1.89607 1.90530 1.90160 1.87474 1.86682 1.92724 1.80658 1.89666 1.98293 1.93318 1.91193 2.00964 1.88477 1.91399 1.89410 1.90642 1.84787 1.89799 1.94645 1.82800 1.95631 1.90420 1.92610 2.01543 1.90617 1.89338 1.90156 1.89826 1.84109 1.99292 1.88568 1.89710 1.91608 1.90398 1.86365 1.96665 1.92424 1.91004 1.89831 1.90521 1.85601 1.95580 1.92393 1.86815 1.92975 1.88588 1.89805 1.95459 1.94767 1.92960 1.87864 1.87348 1.87629 1.97223 1.90486 1.90463 1.91207 1.91253 1.85373 1.95248 1.93349 1.93386 1.88814 1.87350 1.87959 1.94003 1.93569 1.94197 1.87925 1.88365 1.88064 1.93796 1.93665 1.94667 1.87754 1.88103 1.88115 -0.72042 -2.84870 1.40322 -0.82027 1.34579 -2.85405 2.91889 -1.22364 0.80626 -1.14860 0.99206 3.02196 0.90318 3.04384 -1.20944 -3.08574 -0.96644 1.03939 0.97902 3.09832 -1.17904 -1.05869 1.06061 3.06644 -1.13836 1.01125 3.00961 1.04306 -3.09052 -1.09216 3.08174 -1.05184 0.94652 2.97319 -1.28934 0.87129 0.83548 2.85613 -1.26642 -1.18089 0.83976 3.00039 0.94468 -1.21551 2.92899 -1.14590 2.97709 0.83840 2.96514 0.80495 -1.33374 3.02381 -1.13492 0.90065 0.90958 3.03403 -1.21358 -1.09732 1.02713 3.06270 0.98662 -1.15047 3.11659 3.11944 0.98235 -1.03378 -1.03754 3.10855 1.09243 1.04648 -1.06097 3.13486 -1.10556 3.07017 0.98281 -3.10409 1.07165 -1.01571 1.16629 -2.95974 -0.89822 -2.99649 -0.83934 1.22218 -0.95990 1.19726 -3.02441 3.13044 0.99845 -1.02033 0.99136 -1.14063 3.12377 -1.02685 3.12434 1.10556 -1.06497 1.04327 3.12832 3.06433 -1.11062 0.97444 0.98899 3.09723 -1.10090 3.11100 -1.08206 1.01111 -0.99997 1.09015 -3.09987 1.06797 -3.12509 -1.03193 -1.04893 1.03832 3.13592 1.07901 -3.11692 -1.01932 3.10627 -1.08967 1.00793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.009671 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.766236e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 36 7 43 4 6 8 17 5 18 19 7 20 10 21 22 9 23 12 24 25 11 26 27 13 28 29 14 15 30 31 32 33 16 34 35 37 38 39 40 41 42 44 45 46 1.4904 0.9889 1.4737 0.9962 1.5556 1.5545 1.5589 1.1124 1.5423 1.112 1.1078 1.55 1.1093 1.5454 1.1099 1.1103 1.5443 1.1043 1.5463 1.1084 1.1073 1.5506 1.1082 1.1118 1.5463 1.109 1.1106 1.5478 1.5466 1.1086 1.1058 1.1053 1.1054 1.5438 1.1095 1.1092 1.1051 1.1082 1.106 1.1063 1.108 1.1063 1.1066 1.1065 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 5 7 4 4 4 6 6 8 3 3 3 5 5 18 1 1 1 4 4 7 3 3 3 10 10 21 2 2 2 5 5 9 3 3 3 12 12 24 7 7 7 11 11 26 6 6 6 13 13 28 9 9 9 14 14 15 8 8 8 31 31 32 10 10 10 16 16 34 11 11 11 37 37 38 11 11 11 40 40 41 13 13 13 44 44 45 1 2 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 36 43 6 8 17 8 17 17 5 18 19 18 19 19 4 7 20 7 20 20 10 21 22 21 22 22 5 9 23 9 23 23 12 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 14 15 30 15 30 30 31 32 33 32 33 33 16 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 44 45 46 45 46 46 109.0531 104.9051 109.3075 113.2594 107.6633 112.9988 106.6648 106.5613 115.389 108.6391 109.1635 108.9505 107.4211 106.9609 110.424 103.5071 108.6633 113.6147 110.7622 109.5526 115.1437 107.9875 109.6678 108.5222 109.2308 105.8733 108.7424 111.5183 104.7405 112.0878 109.1037 110.3629 115.4796 109.2124 108.4849 108.953 108.7593 105.4849 114.1795 108.0381 108.7012 109.7887 109.0924 106.7768 112.6829 110.2486 109.4404 108.7643 109.1583 106.3412 112.0545 110.2378 107.0341 110.5645 108.0581 108.7508 111.9944 111.592 110.555 107.6379 107.3419 107.503 113.0012 109.1405 109.1255 109.5554 109.5796 106.2106 111.8697 110.7829 110.8021 108.1785 107.344 107.6926 111.1553 110.9073 111.2665 107.6735 107.9235 107.7547 111.038 110.9631 111.5362 107.5763 107.7735 107.7804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 36 36 36 43 43 43 6 6 6 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 6 6 6 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 5 5 5 23 23 23 3 3 3 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 9 9 9 15 15 15 30 30 30 9 9 9 14 14 14 30 30 30 10 10 10 34 34 34 35 35 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 7 20 5 9 23 5 18 19 5 18 19 5 18 19 10 21 22 10 21 22 10 21 22 12 24 25 12 24 25 12 24 25 1 7 20 1 7 20 1 7 20 2 9 23 2 9 23 2 9 23 13 28 29 13 28 29 13 28 29 11 26 27 11 26 27 11 26 27 31 32 33 31 32 33 31 32 33 14 15 30 14 15 30 14 15 30 16 34 35 16 34 35 16 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 -41.1169 -163.0591 80.554 -46.989 77.1093 -163.5172 167.2633 -70.0907 46.2141 -65.7804 56.8657 173.1704 51.7667 174.4128 -69.2825 -176.7495 -55.3266 59.5981 56.1467 177.5695 -67.5057 -60.6154 60.8074 175.7322 -65.3313 57.8349 172.3296 59.6566 -177.1772 -62.6825 176.4799 -60.3539 54.1408 170.326 -73.9006 49.9045 47.8459 163.6193 -72.5756 -67.6854 48.0879 171.893 54.1212 -69.6384 167.8163 -65.6614 170.579 48.0337 169.8785 46.1188 -76.4264 173.2036 -65.075 51.5546 52.071 173.7924 -69.5779 -62.9133 58.8081 175.4378 56.6011 -65.8451 178.6416 178.7922 56.346 -59.1673 -59.3802 178.1736 62.6603 59.9271 -60.8235 179.5827 -63.3761 175.8734 56.2795 -177.8803 61.3692 -58.2247 66.9051 -169.5017 -51.3843 -171.6099 -48.0167 70.1007 -54.9206 68.6726 -173.2099 179.3466 57.1898 -58.4764 56.7882 -65.3686 178.9652 -58.8446 178.9985 63.3324 -60.9504 59.8402 179.3065 175.6399 -63.5695 55.8967 56.7296 177.5203 -63.0135 178.262 -61.9822 57.9497 -57.2838 62.472 -177.5962 61.2054 -179.0389 -59.107 -60.0998 59.4931 179.6755 61.8242 -178.5828 -58.4004 177.978 -62.4291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,9,4,11,3,7,5,2,1/E:(3,4)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641196 0.000000 3.806370 4.027627 0.000000 2.448397 2.996763 1.542106 0.000000 1.447997 2.424315 2.558238 1.531068 0.000000 4.965896 4.906406 1.542983 2.518594 3.890525 0.000000 2.346717 1.431508 3.312848 2.565077 1.553932 4.530320 0.000000 4.282769 5.157020 1.544148 2.558195 3.130332 2.564862 4.165756 0.000000 2.906938 2.440374 4.583348 3.912713 2.546151 5.934372 1.533826 5.105183 0.000000 6.303696 6.031893 2.556723 3.891215 5.078357 1.533973 5.528252 3.130772 6.829251 0.000000 4.282984 2.951340 5.657864 5.108690 3.925843 6.872234 2.547192 6.335600 1.542585 7.619993 0.000000 4.624653 6.020650 2.584069 3.122698 3.855836 3.114074 5.189011 1.525973 6.129804 3.830396 7.491643 0.000000 7.490340 7.087781 3.917818 5.042561 6.375245 2.535824 6.799869 4.536156 8.181336 1.535428 8.901275 4.936018 0.000000 5.299827 3.803620 5.672418 5.530848 4.559604 6.810952 3.180699 6.312164 2.539784 7.258709 1.534156 7.658169 8.538357 0.000000 5.118344 4.210098 7.019218 6.388964 5.050167 8.308877 3.871425 7.535549 2.523133 9.079893 1.534078 8.612728 10.396850 2.520407 0.000000 8.807185 8.304621 5.090693 6.373133 7.596331 3.896158 7.918920 5.496375 9.209106 2.534231 9.825838 5.976342 1.527061 9.257921 11.313259 0.000000 4.120438 3.776446 1.120601 2.167154 2.715382 2.165500 2.942374 2.159659 4.134545 2.712262 4.997136 3.513993 4.143354 4.783174 6.412745 5.125346 0.000000 2.570284 3.784707 2.181075 1.106559 2.174531 2.832701 3.479304 2.774464 4.700313 4.293398 6.000072 2.747475 5.298671 6.544208 7.176672 6.697159 3.089011 0.000000 2.818678 2.543225 2.187543 1.112397 2.162722 2.653788 2.645913 3.514758 4.137708 4.053080 5.102630 4.078598 4.990689 5.558478 6.451144 6.378105 2.573376 1.764954 0.000000 2.064016 3.393844 2.728248 2.203153 1.112592 4.223623 2.223029 2.728579 2.720290 5.232650 4.193452 3.487909 6.643128 4.683452 5.171979 7.751665 2.864639 2.670406 3.097972 0.000000 4.996192 4.494514 2.177747 2.646648 4.038472 1.108192 4.434138 3.511215 5.932915 2.169422 6.723671 4.069572 2.745861 6.721008 8.200246 4.172729 2.558312 3.053366 2.299302 4.624815 0.000000 5.158085 5.520446 2.183790 2.831848 4.294362 1.106738 5.200617 2.786225 6.590443 2.176225 7.657949 2.742330 2.777439 7.730884 9.041596 4.194990 3.089475 2.698781 3.052624 4.589818 1.765288 0.000000 3.331522 1.998512 2.994966 2.745780 2.215275 4.098811 1.113276 3.978345 2.208830 4.859648 2.792124 5.215890 6.131735 2.863199 4.275992 7.131848 2.297417 3.817719 2.750776 2.720442 3.992208 4.949635 0.000000 3.905394 4.968904 2.174941 2.796229 2.776828 3.511897 3.780951 1.108758 4.429155 4.090825 5.717707 2.162893 5.558171 5.739591 6.786028 6.458803 2.461479 3.110172 3.838753 2.034010 4.334088 3.814066 3.724338 0.000000 5.324610 5.935514 2.170617 3.503510 4.081364 2.809187 4.899618 1.109133 5.785752 2.782279 6.882027 2.161277 4.191954 6.620505 8.103662 4.883413 2.447724 3.806446 4.338274 3.633676 3.840009 3.135120 4.502624 1.766489 0.000000 2.537189 2.709478 5.154535 4.220681 2.760076 6.503684 2.164239 5.602679 1.109933 7.549771 2.185361 6.409674 8.876049 3.484401 2.628816 9.996004 4.905552 4.803314 4.453279 2.960621 6.488782 7.022391 3.110192 4.897146 6.408901 0.000000 3.330066 3.393358 4.568612 4.159875 2.770019 6.032965 2.180017 4.773830 1.104498 6.793357 2.186924 5.840329 8.237660 2.705486 2.893103 9.169161 4.096124 4.912546 4.627504 2.485056 6.223405 6.679497 2.609885 3.931795 5.359785 1.762024 0.000000 6.581618 6.644542 2.808719 4.269916 5.335858 2.177317 5.944239 2.787858 7.118135 1.107523 8.009505 3.387259 2.175244 7.613297 9.402474 2.763689 3.042516 4.566287 4.681908 5.263689 3.089914 2.532768 5.325617 3.751912 2.141268 7.824842 6.916591 0.000000 6.429431 5.796317 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4.345410 3.902122 3.482619 0.000000 5.506320 5.859631 2.179579 3.534334 4.158975 2.847460 4.819343 1.107254 5.735356 2.780916 6.780468 2.172166 4.274714 6.432314 7.965791 4.955037 2.426375 3.840465 4.349869 3.764916 3.825599 3.312729 4.266079 1.763521 0.000000 2.578303 2.775419 5.179721 4.242024 2.756504 6.536661 2.161685 5.632512 1.108192 7.684820 2.189944 6.503017 8.972925 3.519913 2.687734 10.178613 4.934041 4.836602 4.480071 2.928148 6.510007 6.990207 3.086006 4.919886 6.408462 0.000000 3.422880 3.440279 4.586513 4.172193 2.791050 6.074723 2.173016 4.732625 1.111781 6.950401 2.183592 5.818273 8.369960 2.767032 2.845902 9.393382 4.159444 4.897853 4.674678 2.474187 6.248145 6.672410 2.529971 3.866277 5.298577 1.781966 0.000000 6.752967 6.749718 2.921555 4.337276 5.512626 2.191911 6.120023 2.834669 7.348786 1.109030 8.275311 3.202891 2.173521 7.854159 9.637078 2.787275 3.281085 4.520097 4.744712 5.492572 3.094186 2.513647 5.481751 3.863892 2.286233 8.025732 7.156017 0.000000 6.607272 5.909061 2.806734 4.228896 5.269918 2.182669 5.425682 3.348974 6.676309 1.110584 7.325287 4.317423 2.179800 6.721167 8.766883 2.810284 2.573813 4.802933 4.371936 5.438018 2.564601 3.096174 4.585322 4.166122 2.833618 7.493752 6.616821 1.776632 0.000000 4.401022 2.581896 5.904374 5.259726 4.191634 7.000721 2.744771 6.742454 2.154126 7.949908 1.108561 7.935178 9.064608 2.165272 2.173249 10.158246 5.261259 6.166492 5.079651 4.676071 6.665548 7.716982 3.074448 6.224734 7.275697 2.554043 3.074378 8.537707 7.494862 0.000000 4.218992 5.850826 2.916827 2.937621 3.601399 3.548578 5.025489 2.212349 5.940115 4.453409 7.382800 1.105758 5.597331 7.685168 8.410139 6.719153 3.915083 2.260904 3.890652 3.264834 4.406055 3.114522 5.140267 2.563462 3.108869 6.091180 5.678047 4.105361 5.085170 7.745626 0.000000 5.597701 6.650285 2.917181 3.645785 4.712069 2.866080 5.900787 2.206933 7.001008 3.246463 8.293966 1.105271 4.224264 8.312114 9.474926 5.170532 3.882743 3.205433 4.403077 4.497075 3.907479 2.354940 5.706771 3.107192 2.540644 7.359830 6.740446 2.656592 4.054391 8.623166 1.784644 0.000000 5.625029 7.002321 3.570832 4.205284 4.737588 4.164683 5.950941 2.193924 6.709601 4.488240 8.062267 1.105415 5.706037 8.095016 9.036925 6.476046 4.343628 3.840684 5.209333 4.121399 5.216928 3.928571 5.824548 2.496002 2.504809 7.033614 6.196063 3.762042 5.000222 8.595568 1.781383 1.782830 0.000000 7.654404 7.461781 4.285055 5.222000 6.698858 2.791432 7.305121 4.818380 8.754478 2.178738 9.628729 4.831793 1.109465 9.345183 11.097687 2.181965 4.765418 5.220676 5.167034 7.022261 3.026997 2.602809 6.785149 5.909570 4.646682 9.318083 8.834740 2.534211 3.093771 9.621396 5.373936 3.944557 5.597934 0.000000 7.550152 6.734649 4.222236 5.154308 6.520936 2.801240 6.753449 5.145243 8.215552 2.178327 8.841742 5.641003 1.109174 8.426687 10.366811 2.182059 4.320843 5.490071 4.853299 6.996235 2.509045 3.187874 6.099803 6.119372 4.939486 8.883878 8.418181 3.088385 2.526603 8.727958 6.168327 5.000941 6.499539 1.774335 0.000000 0.988934 3.504062 3.999484 2.540941 2.040014 4.965768 3.251552 4.475209 3.929697 6.423568 5.337842 4.577584 7.497790 6.305961 6.189880 8.913845 4.539391 2.254526 2.886113 2.521347 5.063626 4.856305 4.110653 4.251387 5.560064 3.515426 4.266170 6.673956 6.759149 5.378218 3.737347 5.206013 5.307848 7.432082 7.533413 0.000000 5.244578 3.356709 4.919983 4.978996 4.292875 5.947970 2.881277 5.637121 2.854119 6.469866 2.211646 7.090305 7.631727 1.105127 3.517636 8.459326 3.952132 6.055435 4.966979 4.546095 5.750087 6.892519 2.246257 5.215974 5.815288 3.892156 3.135602 7.009616 5.760927 2.506189 7.256850 7.699158 7.676416 8.388451 7.387855 6.130810 0.000000 5.654830 4.474294 5.685978 5.762637 4.762529 6.957173 3.575654 5.965639 2.830110 7.430934 2.200279 7.367567 8.758946 1.108238 2.829561 9.507316 4.814799 6.729116 6.038001 4.627286 6.993542 7.835996 3.190688 5.257152 6.115022 3.798465 2.569718 7.745037 6.737379 3.096154 7.534828 8.153278 7.729014 9.487922 8.693311 6.550705 1.792675 0.000000 6.335085 4.511513 6.636461 6.562732 5.638716 7.719822 4.174274 7.242506 3.531343 8.237520 2.198845 8.668371 9.391701 1.106008 2.767024 10.166569 5.701496 7.595755 6.545863 5.808280 7.504081 8.643081 3.847200 6.676470 7.422787 4.362780 3.786331 8.746583 7.493278 2.531515 8.777975 9.358129 9.171268 10.165282 9.119789 7.294662 1.781376 1.787865 0.000000 6.217147 5.030323 7.863912 7.354961 6.060156 9.129759 4.776877 8.360195 3.513221 9.937673 2.202400 9.571190 11.174988 2.783158 1.106250 12.131970 7.164748 8.206276 7.395434 6.168957 8.948026 9.873555 5.031984 7.605073 8.790325 3.723928 3.852067 10.379919 9.374154 2.534355 9.420837 10.406700 10.017120 11.795481 10.935914 7.190851 3.790226 3.173023 2.546842 0.000000 5.535333 5.034183 7.146447 6.702731 5.289972 8.568564 4.303227 7.342847 2.813423 9.362365 2.200587 8.465089 10.734960 2.821954 1.108012 11.676171 6.553204 7.457170 7.004374 5.102649 8.599319 9.244537 4.607813 6.446992 7.786122 3.018070 2.669532 9.631143 8.867351 3.102948 8.319426 9.398824 8.765594 11.299802 10.669841 6.449595 3.854537 2.656650 3.139323 1.787661 0.000000 4.976831 4.450703 7.383948 6.597738 5.164292 8.717640 4.177013 7.829362 2.785475 9.731893 2.203857 8.833686 11.004571 3.515151 1.106318 12.110239 6.910105 7.279018 6.703765 5.266789 8.591098 9.296118 4.795654 7.036565 8.452235 2.470356 3.226219 10.121446 9.353306 2.522456 8.500313 9.715054 9.282167 11.475716 10.822595 5.896633 4.380920 3.850999 3.784395 1.789137 1.788641 0.000000 2.139547 0.996221 4.398508 3.160466 2.473360 5.274004 1.979785 5.478228 2.765364 6.615586 3.486095 6.263305 7.588051 4.485798 4.607903 8.958469 4.292020 3.789295 2.732092 3.463736 4.876021 5.652912 2.843020 5.261248 6.314961 2.640678 3.727688 7.232317 6.577082 3.028416 5.802537 6.793993 7.124970 7.840362 7.266237 2.895400 4.242804 5.164111 5.244089 5.341530 5.285934 4.450097 0.000000 9.217942 8.900241 5.386287 6.740855 8.004226 4.279672 8.456699 5.428473 9.730362 2.847042 10.481961 5.628681 2.198792 9.868470 11.899665 1.106633 5.570270 6.905488 6.914890 8.068070 4.769389 4.464456 7.707058 6.425093 4.739405 10.472494 9.585346 2.604181 3.181724 10.659272 6.519640 4.848026 6.026563 2.547066 3.108923 9.120534 8.918762 9.797306 10.623133 12.534891 11.932466 12.461390 9.450497 0.000000 9.126257 8.291743 5.330261 6.683541 7.849400 4.282032 7.976109 5.715309 9.238876 2.841112 9.752845 6.335333 2.197759 8.990771 11.209998 1.106520 5.185878 7.108577 6.678663 8.038829 4.453980 4.828463 7.100895 6.612194 5.020438 10.079558 9.193096 3.142606 2.621813 9.849482 7.187442 5.740893 6.870784 3.108308 2.550063 9.199542 7.971891 9.017097 9.614076 11.717751 11.326492 11.852435 8.972815 1.785656 0.000000 9.778897 9.135899 6.122207 7.301423 8.656828 4.772087 8.970779 6.560791 10.351807 3.540256 10.979960 6.834012 2.204289 10.378816 12.472935 1.105591 6.239418 7.514542 7.203206 8.930724 4.869504 4.961939 8.224021 7.584103 6.025131 11.084783 10.383366 3.807048 3.823213 10.985071 7.580217 6.009735 7.416774 2.532023 2.528179 9.698187 9.345143 10.481152 11.042789 13.030798 12.651063 13.016145 9.695614 1.787153 1.787140 0.000000 0.7270245 0.1842939 0.1680783 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= 215 215 215 215 215 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 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= 12246 NPrTT= 59766 LenC2= 10737 LenP2D= 33506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.33D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -700.468343613947 -700.611275361182 -0.142931747235 -700.963096198185 -0.351820837003 -700.968602898495 -0.005506700310 -700.973154371367 -0.004551472872 -700.973217530498 -0.000063159131 -700.973223870223 -0.000006339725 -700.973263182487 -0.000039312264 -700.973263477883 -0.000000295396 -700.973263577494 -0.000000099611 -700.973263654588 -0.000000077094 -700.973263656631 -0.000000002043 -700.973263656680 -0.000000000050 -700.973263656698 -0.000000000018 -700.973263657 14 6.977601863844e+02 -4.020302054302e+03 1.427161638980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063507. IVT= 166482 IEndB= 166482 NGot= 402653184 MDV= 106986498 LenX= 106986498 LenY= 106937657 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58067806e-01 5.92653014e-01 -4.65249478e-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 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 1 1 1 1 1 0.021718956 0.009721053 0.009184786 0.001251800 -0.007271915 0.026855105 0.002433420 -0.002002527 0.005935781 0.000307241 -0.004419799 0.002926631 -0.004438723 -0.004911009 -0.003774452 0.003309352 -0.003336931 -0.002384212 -0.006510251 0.001410353 -0.015136562 0.002197773 -0.007717449 -0.007594580 0.003495803 -0.000656707 0.001623798 -0.003020504 0.003268196 0.003054330 0.002767715 0.001050056 0.004339467 -0.002820072 0.002975838 -0.001251053 -0.000367051 -0.000490250 -0.000179576 -0.001210331 -0.002266433 0.003982255 0.001460947 -0.001488406 0.003247279 -0.005489223 -0.002083782 0.002249813 -0.002361689 0.004132275 0.001627171 -0.001478646 0.002849096 -0.001634613 0.002164241 -0.000257002 -0.003465249 -0.002219035 -0.006672420 0.001403279 0.000634164 -0.001342948 0.000026784 -0.001157428 0.000593638 0.000415373 0.002291203 0.006152085 -0.005257722 -0.001409172 -0.000183822 -0.000859060 0.001101580 0.001025293 -0.000260532 -0.002272733 -0.000235173 0.001878282 -0.001209083 -0.002168824 -0.003612207 -0.002112149 0.000126132 0.000033661 0.001351576 -0.001480392 0.001070264 -0.000047649 0.001691634 -0.007972605 0.003227033 0.004857062 0.002384529 -0.004924925 0.000724537 0.001492523 -0.000633133 0.002205452 -0.005523051 0.000072064 0.001421227 -0.000632095 0.001355019 -0.000318197 0.000405185 -0.007353909 0.009500761 0.000963819 -0.006634715 -0.001926579 0.001438516 0.000779482 0.002106619 -0.008405529 0.003636902 -0.005607091 0.002174843 0.004099355 -0.006142470 0.001644422 -0.000391825 0.001200697 -0.008370307 0.002367790 0.006148666 0.003311132 -0.000478148 0.004319171 -0.003835973 -0.001366424 0.002690421 -0.006232929 0.003945518 -0.005514619 -0.000391285 -0.006062116 -0.001675520 0.003104563 0.026855105 0.004835221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -700.981884123947 -700.981911426846 -0.000027302899 -700.981911096334 0.000000330512 -700.981911661322 -0.000000564988 -700.981911667180 -0.000000005857 -700.981911668850 -0.000000001671 -700.981911668925 -0.000000000075 -700.981911668912 0.000000000013 -700.981911669 8 6.971648554012e+02 -3.994516757469e+03 1.414610534787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063507. IVT= 166482 IEndB= 166482 NGot= 402653184 MDV= 106986498 LenX= 106986498 LenY= 106937657 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13234 0.85950 0.93993 0.92486 1.16631 1.01387 1.25803 0.44036 0.26510 0.48570 1.13235 0.85947 0.94474 0.91889 1.32094 1.12659 0.98918 0.51669 0.35247 0.28930 1.17436 0.81409 0.72174 0.58265 0.86408 0.88750 0.85055 0.02886 0.07312 -0.02150 1.17428 0.81408 0.71983 0.66704 0.85641 0.89795 0.91074 0.07067 0.18676 0.19681 1.17448 0.81394 0.73986 0.59140 0.85710 0.78522 0.88795 0.01817 0.07178 0.18204 1.17431 0.81417 0.72128 0.65047 0.86737 0.89882 0.88708 0.07628 0.16678 0.17534 1.17445 0.81398 0.74101 0.55866 0.91148 0.91896 0.71160 0.09474 0.15733 0.01439 1.17430 0.81425 0.72163 0.64970 0.90507 0.87174 0.87582 0.16093 0.10895 0.14720 1.17431 0.81414 0.72374 0.63543 0.86821 0.89758 0.89397 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0.000011747 -0.000010024 0.000014563 -0.000000565 0.000015740 0.000007865 0.000015842 0.000002737 -0.000005537 200.14859999999993 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,9,4,11,3,7,5,2,1/E:(3,4)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000251233 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,9,4,11,3,7,5,2,1/E:(3,4)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19099.inp" -scrdir="/scratch/" chk=000251233-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 000251233 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 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 1 1 1 1 1 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 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 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 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 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| 0.000279 0.000062 0.105842 0.025555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.186527e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.7594905776 220 504 220 65 65 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 0 200.14859999999993 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,9,4,11,3,7,5,2,1/E:(3,4)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.702221 0.000000 3.904478 3.995022 0.000000 2.490825 3.048902 1.555567 0.000000 1.490420 2.458129 2.618328 1.542264 0.000000 5.024251 4.877081 1.554548 2.536830 3.941932 0.000000 2.388125 1.473711 3.300732 2.587748 1.550038 4.548839 0.000000 4.483470 5.150126 1.558859 2.600959 3.221453 2.596210 4.124751 0.000000 2.974808 2.495261 4.606133 3.948273 2.566665 5.979905 1.544320 5.091020 0.000000 6.433022 6.085039 2.616544 3.954939 5.211110 1.545380 5.650386 3.119822 6.987717 0.000000 4.354144 3.023871 5.686870 5.181093 3.969440 6.940395 2.598235 6.293145 1.550572 7.811321 0.000000 4.901060 6.139409 2.625838 3.222104 3.987018 3.161509 5.222994 1.546306 6.170313 3.727239 7.516306 0.000000 7.578189 7.082817 3.981855 5.100977 6.482190 2.573361 6.886914 4.595069 8.303636 1.546280 9.052458 4.948825 0.000000 5.365072 3.750544 5.635860 5.546997 4.587794 6.807021 3.177832 6.192756 2.569504 7.394447 1.547816 7.593958 8.624820 0.000000 5.229381 4.367614 7.038857 6.466731 5.097492 8.372760 3.936851 7.464864 2.540709 9.249611 1.546565 8.606856 10.539014 2.543481 0.000000 8.957812 8.375723 5.190785 6.471437 7.766798 3.955060 8.087425 5.545386 9.423140 2.576821 10.080959 5.914085 1.543835 9.464918 11.549180 0.000000 4.205941 3.666687 1.112372 2.169613 2.785958 2.155409 2.917307 2.157765 4.168206 2.833976 5.021946 3.537494 4.215630 4.749185 6.430637 5.277913 0.000000 2.637921 3.912004 2.182242 1.112045 2.174663 2.844360 3.515930 2.809839 4.735815 4.293203 6.080707 2.847942 5.328490 6.562120 7.262379 6.734132 3.084260 0.000000 2.771001 2.605816 2.185973 1.107830 2.151495 2.653931 2.711658 3.542244 4.203989 4.125228 5.232133 4.171159 5.033232 5.625643 6.599313 6.478312 2.554730 1.784014 0.000000 2.123711 3.412901 2.818876 2.195946 1.109332 4.304887 2.187276 2.847078 2.706791 5.400614 4.196247 3.586085 6.798166 4.711766 5.146702 7.970903 3.006293 2.608333 3.082911 0.000000 5.045823 4.447142 2.171208 2.705969 4.087961 1.109903 4.447976 3.533022 5.962968 2.170217 6.775245 4.177436 2.741984 6.672573 8.265786 4.200374 2.462639 3.162350 2.352135 4.693988 0.000000 5.130986 5.435198 2.193448 2.767848 4.272634 1.110297 5.157534 2.905532 6.578244 2.179739 7.672425 2.892809 2.838896 7.693023 9.055013 4.262659 3.082359 2.623600 2.931536 4.613015 1.771652 0.000000 3.354212 2.054110 2.911772 2.740579 2.177703 4.100180 1.104264 3.788581 2.188863 4.975902 2.855405 5.104287 6.231712 2.852386 4.317722 7.316852 2.201405 3.809401 2.863145 2.623031 4.012023 4.897904 0.000000 4.129532 4.956650 2.189952 2.825998 2.868113 3.541362 3.715590 1.108441 4.392835 4.120522 5.639618 2.175565 5.632397 5.599594 6.673402 6.544242 2.479726 3.127158 3.856856 2.172139 4.345410 3.902121 3.482619 0.000000 5.506320 5.859631 2.179579 3.534334 4.158975 2.847460 4.819343 1.107255 5.735356 2.780916 6.780468 2.172167 4.274713 6.432314 7.965790 4.955037 2.426375 3.840466 4.349869 3.764916 3.825600 3.312729 4.266079 1.763521 0.000000 2.578303 2.775419 5.179722 4.242024 2.756504 6.536660 2.161686 5.632512 1.108192 7.684819 2.189943 6.503017 8.972925 3.519913 2.687734 10.178613 4.934041 4.836602 4.480070 2.928148 6.510007 6.990207 3.086006 4.919887 6.408462 0.000000 3.422880 3.440279 4.586513 4.172194 2.791050 6.074722 2.173017 4.732625 1.111781 6.950401 2.183592 5.818274 8.369959 2.767031 2.845902 9.393381 4.159444 4.897853 4.674678 2.474187 6.248145 6.672410 2.529971 3.866278 5.298576 1.781967 0.000000 6.752966 6.749718 2.921554 4.337276 5.512626 2.191911 6.120023 2.834669 7.348786 1.109030 8.275311 3.202892 2.173521 7.854159 9.637077 2.787275 3.281085 4.520098 4.744711 5.492572 3.094186 2.513646 5.481751 3.863892 2.286233 8.025732 7.156017 0.000000 6.607272 5.909061 2.806734 4.228897 5.269918 2.182669 5.425682 3.348974 6.676309 1.110585 7.325287 4.317423 2.179800 6.721167 8.766882 2.810283 2.573813 4.802933 4.371936 5.438017 2.564602 3.096174 4.585321 4.166122 2.833618 7.493752 6.616821 1.776633 0.000000 4.401022 2.581896 5.904374 5.259726 4.191634 7.000721 2.744771 6.742454 2.154126 7.949907 1.108562 7.935178 9.064608 2.165272 2.173250 10.158246 5.261259 6.166492 5.079651 4.676071 6.665547 7.716982 3.074448 6.224735 7.275697 2.554043 3.074378 8.537707 7.494861 0.000000 4.218991 5.850826 2.916827 2.937621 3.601398 3.548578 5.025489 2.212349 5.940115 4.453409 7.382800 1.105757 5.597331 7.685168 8.410139 6.719153 3.915083 2.260904 3.890652 3.264834 4.406055 3.114523 5.140266 2.563462 3.108870 6.091180 5.678047 4.105361 5.085171 7.745625 0.000000 5.597701 6.650286 2.917181 3.645786 4.712069 2.866080 5.900787 2.206933 7.001008 3.246463 8.293966 1.105271 4.224264 8.312115 9.474926 5.170532 3.882742 3.205434 4.403078 4.497076 3.907480 2.354940 5.706771 3.107192 2.540645 7.359830 6.740446 2.656592 4.054391 8.623167 1.784645 0.000000 5.625029 7.002321 3.570832 4.205284 4.737587 4.164684 5.950941 2.193924 6.709601 4.488240 8.062267 1.105416 5.706037 8.095016 9.036925 6.476046 4.343628 3.840683 5.209333 4.121398 5.216928 3.928571 5.824547 2.496002 2.504810 7.033614 6.196063 3.762043 5.000223 8.595568 1.781382 1.782830 0.000000 7.654403 7.461781 4.285054 5.222000 6.698857 2.791433 7.305120 4.818380 8.754478 2.178738 9.628729 4.831793 1.109465 9.345182 11.097686 2.181965 4.765417 5.220676 5.167034 7.022261 3.026997 2.602809 6.785148 5.909571 4.646683 9.318083 8.834740 2.534212 3.093772 9.621396 5.373936 3.944558 5.597935 0.000000 7.550152 6.734648 4.222236 5.154308 6.520936 2.801241 6.753449 5.145243 8.215552 2.178327 8.841742 5.641003 1.109174 8.426687 10.366811 2.182060 4.320843 5.490071 4.853299 6.996235 2.509045 3.187874 6.099802 6.119372 4.939486 8.883878 8.418181 3.088385 2.526603 8.727957 6.168328 5.000941 6.499540 1.774335 0.000000 0.988934 3.504063 3.999484 2.540941 2.040014 4.965768 3.251552 4.475209 3.929697 6.423567 5.337842 4.577584 7.497789 6.305961 6.189880 8.913844 4.539390 2.254525 2.886113 2.521347 5.063625 4.856304 4.110653 4.251387 5.560064 3.515426 4.266171 6.673955 6.759148 5.378218 3.737347 5.206013 5.307848 7.432082 7.533413 0.000000 5.244578 3.356708 4.919983 4.978997 4.292876 5.947969 2.881277 5.637122 2.854119 6.469865 2.211646 7.090305 7.631726 1.105127 3.517636 8.459325 3.952133 6.055435 4.966979 4.546095 5.750086 6.892519 2.246257 5.215975 5.815288 3.892156 3.135603 7.009616 5.760927 2.506189 7.256850 7.699158 7.676416 8.388451 7.387855 6.130810 0.000000 5.654830 4.474294 5.685978 5.762637 4.762530 6.957173 3.575654 5.965639 2.830111 7.430933 2.200280 7.367567 8.758945 1.108238 2.829561 9.507315 4.814799 6.729116 6.038001 4.627286 6.993542 7.835996 3.190688 5.257152 6.115022 3.798466 2.569718 7.745037 6.737378 3.096155 7.534828 8.153278 7.729014 9.487922 8.693310 6.550705 1.792675 0.000000 6.335085 4.511513 6.636462 6.562733 5.638717 7.719822 4.174274 7.242506 3.531344 8.237520 2.198845 8.668372 9.391701 1.106009 2.767024 10.166569 5.701497 7.595755 6.545864 5.808281 7.504081 8.643081 3.847201 6.676471 7.422787 4.362781 3.786332 8.746583 7.493278 2.531515 8.777975 9.358130 9.171268 10.165282 9.119789 7.294662 1.781377 1.787865 0.000000 6.217146 5.030323 7.863912 7.354961 6.060156 9.129758 4.776877 8.360194 3.513221 9.937673 2.202399 9.571189 11.174987 2.783157 1.106250 12.131970 7.164748 8.206275 7.395434 6.168956 8.948025 9.873555 5.031984 7.605073 8.790325 3.723927 3.852067 10.379919 9.374154 2.534355 9.420837 10.406700 10.017119 11.795481 10.935914 7.190850 3.790226 3.173024 2.546842 0.000000 5.535333 5.034183 7.146448 6.702731 5.289973 8.568563 4.303227 7.342847 2.813424 9.362365 2.200587 8.465089 10.734959 2.821954 1.108012 11.676170 6.553205 7.457170 7.004374 5.102649 8.599319 9.244537 4.607813 6.446992 7.786122 3.018070 2.669532 9.631143 8.867351 3.102948 8.319426 9.398824 8.765594 11.299801 10.669841 6.449595 3.854537 2.656650 3.139324 1.787661 0.000000 4.976831 4.450704 7.383948 6.597739 5.164293 8.717640 4.177013 7.829362 2.785475 9.731893 2.203856 8.833686 11.004570 3.515150 1.106318 12.110239 6.910106 7.279018 6.703765 5.266789 8.591098 9.296118 4.795655 7.036566 8.452235 2.470357 3.226219 10.121446 9.353305 2.522457 8.500313 9.715055 9.282167 11.475716 10.822595 5.896633 4.380920 3.850999 3.784395 1.789136 1.788640 0.000000 2.139547 0.996221 4.398508 3.160466 2.473361 5.274004 1.979784 5.478228 2.765364 6.615586 3.486095 6.263304 7.588051 4.485798 4.607902 8.958468 4.292020 3.789295 2.732092 3.463736 4.876021 5.652912 2.843020 5.261248 6.314961 2.640677 3.727688 7.232317 6.577082 3.028416 5.802536 6.793993 7.124970 7.840361 7.266237 2.895400 4.242804 5.164111 5.244089 5.341529 5.285933 4.450097 0.000000 9.217942 8.900241 5.386287 6.740855 8.004226 4.279673 8.456699 5.428473 9.730362 2.847043 10.481961 5.628682 2.198793 9.868470 11.899665 1.106632 5.570270 6.905489 6.914890 8.068070 4.769389 4.464456 7.707058 6.425093 4.739406 10.472494 9.585347 2.604181 3.181725 10.659272 6.519641 4.848026 6.026564 2.547066 3.108923 9.120534 8.918762 9.797306 10.623134 12.534891 11.932466 12.461391 9.450497 0.000000 9.126256 8.291742 5.330260 6.683541 7.849399 4.282032 7.976108 5.715308 9.238875 2.841112 9.752845 6.335333 2.197759 8.990771 11.209997 1.106520 5.185877 7.108577 6.678662 8.038829 4.453980 4.828462 7.100895 6.612193 5.020438 10.079558 9.193096 3.142606 2.621813 9.849481 7.187442 5.740892 6.870784 3.108308 2.550063 9.199541 7.971891 9.017096 9.614076 11.717751 11.326491 11.852435 8.972814 1.785656 0.000000 9.778897 9.135899 6.122207 7.301423 8.656827 4.772087 8.970778 6.560791 10.351806 3.540257 10.979960 6.834012 2.204289 10.378816 12.472935 1.105591 6.239418 7.514543 7.203206 8.930724 4.869504 4.961939 8.224021 7.584103 6.025132 11.084783 10.383366 3.807048 3.823213 10.985070 7.580217 6.009735 7.416774 2.532023 2.528179 9.698186 9.345143 10.481151 11.042790 13.030798 12.651063 13.016145 9.695614 1.787153 1.787140 0.000000 C14H30O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,12,14,15,13,8,10,6,9,4,11,3,7,5,2,1/E:(3,4)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s5;s3;s7;s6;s9;s8;s10;s11;s11;s13;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s1;s14;s14;s14;s15;s15;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7270246 0.1842939 0.1680783 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= 12246 NPrTT= 59766 LenC2= 10737 LenP2D= 33506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.33D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -700.501261784677 -700.634009800592 -0.132748015915 -700.968151026511 -0.334141225919 -700.975724332390 -0.007573305879 -700.981338921367 -0.005614588978 -700.981407988845 -0.000069067477 -700.981414972000 -0.000006983156 -700.981918869833 -0.000503897833 -700.981919236848 -0.000000367015 -700.981919260326 -0.000000023478 -700.981919352534 -0.000000092208 -700.981919355046 -0.000000002512 -700.981919355185 -0.000000000139 -700.981919355204 -0.000000000019 -700.981919355 14 6.971648156680e+02 -3.994516791734e+03 1.414610566134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063883. IVT= 166858 IEndB= 166858 NGot= 402653184 MDV= 106986122 LenX= 106986122 LenY= 106937281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300910272. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.31D+02 1.68D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.17D+01 2.73D-01. 138 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.16D-02 1.12D-02. 137 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.38D-06 9.62D-05. 48 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.15D-10 1.50D-06. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 7.15D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 602 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.348 -2.045 152.547 0.347 -1.309 140.296 241.474 -0.331 242.422 3.912 -2.309 239.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3016.500S Fri Feb 9 13:40:45 2018 -18.76729 -18.73951 -9.94987 -9.93854 -9.90279 -9.89353 -9.89289 -9.88827 -9.88709 -9.88697 -9.88661 -9.88545 -9.87929 -9.87892 -9.87046 -9.87032 -0.93728 -0.90338 -0.74506 -0.71975 -0.70693 -0.68325 -0.65843 -0.64016 -0.60133 -0.60116 -0.56909 -0.55786 -0.53092 -0.51426 -0.48969 -0.48438 -0.45833 -0.43311 -0.41786 -0.41301 -0.39927 -0.39788 -0.38822 -0.37998 -0.37408 -0.36088 -0.35389 -0.35248 -0.34677 -0.34014 -0.33218 -0.32667 -0.32523 -0.32211 -0.30842 -0.30411 -0.29715 -0.29382 -0.29033 -0.28058 -0.27566 -0.27272 -0.27148 -0.26713 -0.26674 -0.26168 -0.25171 -0.22544 -0.20415 0.02780 0.06821 0.07670 0.08142 0.08757 0.09764 0.09943 0.10180 0.11040 0.11464 0.12277 0.12841 0.13208 0.13273 0.13741 0.14118 0.14713 0.15116 0.15565 0.15900 0.16047 0.16434 0.16962 0.17413 0.17737 0.18113 0.18327 0.18601 0.19083 0.19550 0.19989 0.20088 0.20691 0.20951 0.21245 0.21834 0.22130 0.22582 0.23261 0.24734 0.24782 0.25504 0.25988 0.26468 0.27354 0.27791 0.28437 0.29134 0.29320 0.30252 0.31229 0.31515 0.31995 0.33280 0.34003 0.34363 0.35041 0.35538 0.35890 0.37291 0.37949 0.38731 0.39497 0.40481 0.40598 0.42245 0.43780 0.43965 0.44856 0.45067 0.46833 0.47189 0.48105 0.48784 0.49762 0.50472 0.51357 0.52699 0.53244 0.55012 0.57164 0.59324 0.60090 0.62952 0.63706 0.66219 0.67881 0.74546 0.75241 0.78489 0.80872 0.84747 0.85790 0.86323 0.89386 0.90453 0.92303 0.93722 0.94452 0.95689 0.96388 0.97152 0.98489 0.99557 1.00922 1.01694 1.02468 1.03350 1.05384 1.05866 1.07605 1.08129 1.08473 1.09586 1.11497 1.11857 1.12436 1.13603 1.13890 1.14191 1.14980 1.17144 1.18386 1.19716 1.21364 1.22275 1.24058 1.25513 1.26652 1.31375 1.31610 1.34308 1.37693 1.39831 1.41071 1.49234 1.54134 1.70832 1.72937 22.45661 22.50662 22.55255 22.56612 22.60454 22.63175 22.64543 22.65037 22.66976 22.68015 22.68072 22.69073 22.69686 22.71084 41.51466 41.53529 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 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 H H H H H -0.485972 -0.450564 0.024579 -0.494475 -0.122036 -0.431732 -0.096820 -0.429795 -0.426627 -0.369549 -0.004694 -0.715761 -0.356593 -0.726998 -0.722641 -0.698518 0.197240 0.184776 0.232209 0.196951 0.198352 0.195160 0.223223 0.194742 0.216383 0.231918 0.178120 0.197610 0.190749 0.230863 0.212698 0.225673 0.217047 0.194463 0.197164 0.343237 0.224779 0.197848 0.213027 0.211836 0.201450 0.214831 0.349362 0.209047 0.210848 0.216587 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 O O C C C C C C C C C C C C C C -0.142734 -0.101201 0.221819 -0.077490 0.074915 -0.038221 0.126403 -0.018670 -0.016589 0.018811 0.226170 -0.060343 0.035035 -0.091343 -0.094523 -0.062036 0.00000 7.55679825e-01 6.85059950e-01 5.05539703e-01 1.85348058e+02 -2.04528391e+00 1.52546615e+02 3.46753171e-01 -1.30884576e+00 1.40296268e+02 -13.4192 -7.7231 -0.0005 -0.0001 0.0007 7.8094 19.4065 26.9987 35.3017 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 15.9052 26.7205 34.6584 43.4557 57.7007 64.9942 89.2581 98.9406 108.0795 127.3273 156.4424 169.4408 197.3380 217.8023 225.7300 234.4289 235.7103 247.6174 266.8744 279.0067 292.9440 304.2192 321.9006 343.1662 372.4848 408.2067 417.8181 464.6281 496.7909 516.5791 544.4720 552.4035 647.1873 729.3744 755.8413 768.4233 793.3255 809.5647 823.6703 851.7081 889.9041 912.6343 915.9169 935.9053 947.4893 950.7471 960.5136 972.8606 978.7519 1005.3881 1023.4047 1033.7459 1048.7880 1054.4904 1080.1777 1091.6703 1102.0150 1125.5556 1137.4201 1145.8965 1153.4427 1167.7560 1180.5530 1197.8570 1213.3658 1216.3475 1244.7523 1259.0806 1269.5095 1275.6350 1280.8366 1289.9567 1294.0894 1308.6939 1315.9092 1327.6823 1341.2700 1341.8651 1348.7810 1352.2362 1355.7802 1358.2087 1373.6361 1374.8757 1385.9877 1387.3301 1390.1517 1392.1417 1447.8982 1452.5942 1464.7210 1466.6398 1469.1737 1471.6087 1476.5101 1477.1877 1479.9709 1480.5900 1485.1329 1487.2352 1489.0274 1492.4569 2943.3952 2949.7518 2952.4455 2954.4962 2960.5476 2961.7741 2966.1500 2967.8277 2970.7447 2977.6268 2981.0307 2985.6085 2991.3149 2992.4373 3009.6052 3019.2961 3022.5085 3028.7657 3034.2718 3044.6830 3052.6961 3062.7542 3064.9383 3067.1593 3070.6775 3070.9929 3071.6448 3074.5031 3484.6457 3584.9084 3.4548 2.6532 2.9586 3.9146 2.5445 1.8589 3.0910 2.8798 2.8187 2.7729 1.9269 2.2458 1.1127 2.3046 1.3888 1.2217 1.8965 1.8226 2.7753 1.2968 2.1807 2.9062 2.2457 2.6553 2.4412 2.3157 2.3609 2.4340 1.4754 2.1510 2.2205 2.2758 3.2674 1.0998 1.2709 2.0232 1.9570 1.8333 2.4639 1.9106 1.8294 1.4961 1.1851 1.7050 1.6223 2.0805 2.1101 2.3528 2.0237 2.0522 1.5189 2.2405 2.2607 2.0535 2.2676 2.1602 1.5324 1.7722 1.9236 2.2288 2.0172 1.6092 1.7510 1.4317 1.4445 1.4590 1.2297 1.2328 1.2513 1.2433 1.2269 1.1027 1.2653 1.2701 1.2894 1.4328 1.4681 1.4059 1.4408 1.3566 1.4368 1.5013 1.2986 1.2243 1.2193 1.5132 1.2201 1.2291 1.0868 1.0812 1.0696 1.0509 1.0721 1.0521 1.0572 1.0429 1.0658 1.0574 1.0684 1.0578 1.0475 1.0801 1.0744 1.0626 1.0601 1.0653 1.0616 1.0359 1.0381 1.0588 1.0366 1.0684 1.0460 1.0697 1.0820 1.0951 1.1013 1.0933 1.0988 1.0976 1.1024 1.0901 1.0987 1.0980 1.0993 1.1007 1.0993 1.0984 1.0987 1.0997 1.0643 1.0663 0.0005 0.0011 0.0021 0.0044 0.0050 0.0046 0.0145 0.0166 0.0194 0.0265 0.0278 0.0380 0.0255 0.0644 0.0417 0.0396 0.0621 0.0658 0.1165 0.0595 0.1103 0.1585 0.1371 0.1842 0.1996 0.2273 0.2428 0.3096 0.2145 0.3382 0.3878 0.4092 0.8063 0.3447 0.4278 0.7039 0.7257 0.7079 0.9849 0.8166 0.8536 0.7342 0.5858 0.8799 0.8581 1.1080 1.1470 1.3120 1.1422 1.2222 0.9373 1.4107 1.4651 1.3454 1.5589 1.5168 1.0965 1.3228 1.4662 1.7243 1.5812 1.2929 1.4378 1.2103 1.2530 1.2718 1.1225 1.1514 1.1881 1.1920 1.1859 1.0811 1.2484 1.2816 1.3155 1.4881 1.5562 1.4915 1.5444 1.4616 1.5560 1.6317 1.4437 1.3635 1.3800 1.7160 1.3892 1.4034 1.3424 1.3441 1.3520 1.3319 1.3635 1.3424 1.3579 1.3408 1.3754 1.3658 1.3885 1.3785 1.3684 1.4175 5.4842 5.4475 5.4446 5.4788 5.4820 5.3541 5.3809 5.4947 5.3898 5.5809 5.4764 5.6181 5.7042 5.7776 5.8775 5.8722 5.9144 5.9322 5.9799 5.9539 6.0327 6.0686 6.0844 6.1009 6.1070 6.1031 6.1077 6.1246 7.6145 8.0743 0.1510 0.3340 0.0599 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