Gaussian 09 GINC-KIMIK2020 CBGUSER 000226698 EM64L-G09RevD.01 8-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 208.17059999999992 0 1 AuxInfo=1/0/N:16,8,9,10,11,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1CCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30339.inp" -scrdir="/scratch/" chk=000226698.chk nprocshared=4 mem=7500MB #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 000226698 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 16 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 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 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 (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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 4 6 8 9 5 7 10 11 5 18 19 20 21 7 12 13 22 23 24 25 26 27 28 29 30 31 32 33 14 34 15 35 15 16 17 36 37 38 39 1.2329 1.5449 1.534 1.5447 1.5475 1.5449 1.5341 1.5448 1.5474 1.5194 1.0977 1.0973 1.0978 1.0973 1.4169 1.4131 1.413 1.096 1.0964 1.0955 1.0964 1.0951 1.0967 1.096 1.0955 1.0964 1.0965 1.0966 1.095 1.3935 1.0875 1.3935 1.0877 1.3849 1.4938 1.4567 1.0951 1.0948 1.0958 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 18 3 3 3 4 4 20 2 2 7 3 3 6 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 6 6 14 7 7 15 12 12 15 13 13 14 14 14 14 36 36 37 1 1 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 6 8 9 8 9 9 7 10 11 10 11 11 5 18 19 18 19 19 4 20 21 20 21 21 7 12 12 6 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 15 35 35 15 16 16 14 17 17 36 37 38 37 38 38 15 39 39 111.6421 109.8857 106.3783 108.69 111.8824 108.2937 111.6402 109.8791 106.3802 108.6977 111.8767 108.2982 111.9942 110.1545 110.3271 109.1793 109.2489 105.7368 111.9985 110.147 110.3298 109.1784 109.2521 105.7346 122.3935 119.1042 118.478 122.3901 119.1009 118.484 111.1416 111.5599 112.0057 107.1956 107.8464 106.8398 111.177 112.5888 110.9003 107.5538 107.75 106.6223 111.1425 111.9936 111.5525 107.8503 107.204 106.8473 111.1762 110.903 112.599 107.7416 107.5612 106.61 121.8064 119.6611 118.5304 121.8006 119.5009 118.6983 119.6829 119.0473 121.2698 119.6922 119.0213 121.2863 110.8717 110.501 111.725 109.6031 106.7003 107.3002 122.9949 119.6116 117.345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 18 18 18 19 19 19 2 2 12 12 2 2 7 7 3 3 6 6 6 6 34 34 7 7 35 35 12 12 16 16 12 12 12 15 15 15 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 5 18 19 5 18 19 5 18 19 7 12 7 12 7 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 20 21 4 20 21 4 20 21 6 13 6 13 6 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 20 21 3 20 21 3 20 21 3 13 3 13 14 34 14 34 15 35 15 35 15 16 15 16 14 17 14 17 13 17 13 17 36 37 38 36 37 38 1 39 1 39 -45.3869 -167.1001 76.5367 75.2856 -46.4275 -162.7908 -167.6998 70.5871 -45.7762 15.4335 -166.3892 -105.9348 72.2424 134.5298 -47.2929 53.7552 173.3331 -66.9543 176.1934 -64.2287 55.4839 -62.0555 57.5224 177.235 68.111 -171.1257 -51.7509 -54.0498 66.7136 -173.9117 -173.8179 -53.0546 66.3202 -45.3763 -167.086 76.5563 75.3002 -46.4095 -162.7672 -167.6823 70.608 -45.7497 15.4212 -166.4239 -105.9428 72.2121 134.5148 -47.3302 53.7672 -66.9396 173.3515 176.2038 55.497 -64.2119 -62.0447 177.2485 57.5396 68.1699 -51.6827 -171.0506 -53.9864 -173.839 66.7931 -173.7634 66.3839 -52.984 62.3959 -175.3402 -60.1516 -175.333 -53.0692 62.1195 -60.143 62.1209 177.3095 -0.7988 -178.9647 -178.987 2.8472 179.7451 -0.7941 -2.0058 177.455 179.7738 -0.425 -1.9988 177.8024 0.1672 -179.7126 -179.2994 0.8207 0.1599 -179.6813 -179.6429 0.5159 0.7744 -179.388 -179.3485 0.4891 125.9344 -112.3361 7.0534 -53.9435 67.7861 -172.8244 -30.0214 152.5279 150.14 -27.3107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 10047 LenP2D= 33221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.87D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00230 0.00241 0.00249 0.00252 0.00372 0.00607 0.00661 0.00977 0.01361 0.01500 0.01657 0.01930 0.01987 0.02041 0.02084 0.02222 0.02874 0.03426 0.04280 0.04798 0.05061 0.05104 0.05245 0.05275 0.05365 0.05372 0.05410 0.05511 0.05516 0.05571 0.05580 0.05769 0.06910 0.07049 0.07179 0.07250 0.07309 0.08109 0.08331 0.08345 0.10370 0.13188 0.13503 0.14464 0.15781 0.15871 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16061 0.16068 0.16170 0.16320 0.16731 0.17235 0.20871 0.22283 0.22839 0.24030 0.25027 0.25506 0.26621 0.27518 0.27761 0.27842 0.27909 0.28113 0.28308 0.29098 0.30105 0.31276 0.33315 0.33732 0.33932 0.33941 0.33987 0.34035 0.34050 0.34059 0.34076 0.34079 0.34090 0.34104 0.34128 0.34152 0.34157 0.34195 0.34206 0.34246 0.34300 0.34393 0.34655 0.35134 0.35391 0.37858 0.39426 0.41150 0.43899 0.45560 0.47204 0.48002 0.86563 RFO step: Lambda=-8.45932034D-08. 1 2 0.00027095 0.00000006 0.00000008 0.00000006 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 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 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 2.39027 2.93911 2.91881 2.94885 2.94150 2.93811 2.91935 2.94727 2.93975 2.90337 2.09330 2.09415 2.09304 2.09425 2.70773 2.68742 2.66787 2.09104 2.08833 2.08712 2.08858 2.08689 2.09081 2.09124 2.08781 2.08825 2.08891 2.09094 2.08658 2.66371 2.07157 2.67713 2.07114 2.70329 2.87574 2.80036 2.08996 2.08972 2.08465 2.10984 1.92803 1.91841 1.87955 1.89914 1.94304 1.89540 1.92441 1.92131 1.88222 1.90008 1.94131 1.89434 1.96667 1.89448 1.90375 1.92441 1.91280 1.85844 1.96450 1.89544 1.90366 1.92315 1.91503 1.85889 2.14537 2.06659 2.07096 2.14987 2.07689 2.05609 1.92009 1.93855 1.94977 1.88726 1.88945 1.87668 1.93923 1.96493 1.90930 1.88695 1.88740 1.87334 1.92355 1.95101 1.93414 1.88973 1.88698 1.87635 1.93949 1.91102 1.96301 1.88768 1.88546 1.87457 2.15886 2.07047 2.05383 2.14780 2.10621 2.02916 2.04590 2.09275 2.14453 2.08626 2.07171 2.12521 1.95654 1.95647 1.92606 1.87025 1.87475 1.87574 2.17262 2.08675 2.02382 -0.78318 -2.91977 1.34520 1.31277 -0.82382 -2.84203 -2.90849 1.23810 -0.78011 0.26360 -2.90289 -1.84389 1.27281 2.35099 -0.81549 1.07162 -3.12263 -1.02732 -3.09817 -1.00924 1.08608 -0.98048 1.10846 -3.07942 1.17870 -2.98506 -0.90388 -0.93726 1.18216 -3.01984 -3.02779 -0.90837 1.17282 -0.79334 -2.92757 1.33639 1.30333 -0.83090 -2.85013 -2.91602 1.23293 -0.78630 0.27512 -2.89469 -1.83429 1.27909 2.36235 -0.80745 1.06578 -1.03668 -3.12939 -3.10609 1.07464 -1.01808 -0.99058 -3.09303 1.09744 1.15794 -0.92625 -3.00892 -0.95423 -3.03842 1.16209 -3.04419 1.15481 -0.92786 1.10057 -3.06409 -1.02270 -3.06293 -0.94441 1.09698 -1.02269 1.09584 3.13722 -0.01846 -3.13216 -3.13511 0.03438 3.14142 0.00707 -0.02398 3.12485 -3.13752 0.00879 -0.02262 3.12369 -0.00041 -3.13902 3.13401 -0.00460 -0.00170 -3.14133 3.13537 -0.00426 0.01334 -3.13028 -3.13133 0.00823 2.08306 -2.09587 -0.00580 -1.05537 1.04888 3.13895 -0.00123 3.14138 -3.14081 0.00180 0.00010 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00007 -0.00005 -0.00007 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00042 0.00041 0.00023 0.00007 0.00021 0.00032 0.00016 0.00030 0.00022 0.00006 0.00020 -0.00007 -0.00027 -0.00010 -0.00030 -0.00010 -0.00029 -0.00001 0.00003 0.00000 0.00006 0.00009 0.00006 0.00009 0.00013 0.00010 0.00027 0.00026 0.00020 0.00025 0.00024 0.00018 0.00018 0.00017 0.00012 -0.00020 -0.00004 -0.00015 -0.00007 0.00009 -0.00002 -0.00016 0.00000 -0.00010 -0.00011 0.00008 0.00008 0.00027 -0.00009 -0.00001 -0.00027 -0.00019 0.00005 0.00011 -0.00013 -0.00007 0.00011 0.00023 0.00003 0.00015 -0.00003 -0.00005 -0.00009 -0.00010 0.00005 0.00006 -0.00008 -0.00007 -0.00042 -0.00041 -0.00043 -0.00028 -0.00027 -0.00030 0.00027 0.00020 0.00025 0.00018 0.00015 0.00006 0.00008 0.00008 -0.00009 0.00002 0.00013 0.00003 0.00000 -0.00015 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00001 -0.00004 0.00000 -0.00003 -0.00003 -0.00005 -0.00002 0.00000 -0.00006 -0.00006 0.00004 -0.00002 0.00003 0.00020 -0.00018 -0.00023 -0.00003 0.00003 -0.00004 -0.00010 -0.00009 0.00010 -0.00004 -0.00002 0.00009 -0.00002 -0.00007 -0.00002 -0.00001 0.00006 0.00006 -0.00002 0.00009 0.00000 -0.00018 0.00004 0.00004 0.00000 0.00004 0.00002 -0.00017 0.00004 0.00008 -0.00001 -0.00002 -0.00002 0.00004 0.00007 0.00006 -0.00013 -0.00005 -0.00012 -0.00010 0.00010 0.00007 0.00012 -0.00004 0.00003 -0.00002 0.00006 -0.00003 0.00000 -0.00009 -0.00012 -0.00007 0.00007 0.00009 0.00013 -0.00003 0.00004 -0.00007 -0.00004 0.00004 0.00006 0.00013 -0.00012 -0.00001 0.00010 0.00027 -0.00037 -0.00018 0.00006 0.00012 0.00002 0.00004 -0.00006 -0.00002 0.00000 0.00004 -0.00009 0.00017 -0.00010 0.00002 -0.00017 0.00015 -0.00009 -0.00020 -0.00010 -0.00012 -0.00022 -0.00013 -0.00011 -0.00022 -0.00013 0.00006 -0.00003 0.00001 -0.00008 0.00000 -0.00009 0.00010 0.00012 0.00012 0.00003 0.00005 0.00005 0.00011 0.00012 0.00013 0.00017 0.00025 0.00025 0.00026 0.00034 0.00034 0.00025 0.00033 0.00033 0.00011 0.00002 0.00011 0.00013 0.00004 0.00013 0.00009 0.00000 0.00009 -0.00010 -0.00046 -0.00007 -0.00043 -0.00012 -0.00048 0.00034 0.00040 0.00035 0.00028 0.00034 0.00030 0.00038 0.00043 0.00039 0.00036 0.00040 0.00034 0.00042 0.00046 0.00040 0.00032 0.00036 0.00030 0.00005 0.00013 0.00019 0.00013 0.00021 0.00027 0.00019 0.00026 0.00032 -0.00001 0.00034 0.00008 0.00043 -0.00003 0.00017 -0.00011 0.00009 -0.00018 -0.00015 -0.00052 -0.00049 -0.00015 0.00012 -0.00034 -0.00007 0.00027 0.00049 0.00024 0.00046 0.00007 -0.00015 -0.00021 -0.00043 -0.00029 -0.00043 -0.00052 -0.00001 -0.00014 -0.00023 -0.00041 -0.00049 -0.00019 -0.00027 2.39042 2.93917 2.91889 2.94894 2.94141 2.93813 2.91947 2.94730 2.93975 2.90322 2.09330 2.09413 2.09303 2.09421 2.70774 2.68739 2.66784 2.09102 2.08829 2.08707 2.08857 2.08685 2.09081 2.09121 2.08778 2.08820 2.08890 2.09094 2.08652 2.66365 2.07161 2.67711 2.07117 2.70349 2.87556 2.80013 2.08993 2.08974 2.08461 2.10974 1.92794 1.91851 1.87951 1.89912 1.94312 1.89537 1.92434 1.92128 1.88221 1.90015 1.94136 1.89432 1.96676 1.89448 1.90357 1.92445 1.91284 1.85844 1.96454 1.89546 1.90349 1.92318 1.91511 1.85888 2.14535 2.06657 2.07101 2.14994 2.07695 2.05596 1.92003 1.93843 1.94967 1.88736 1.88952 1.87680 1.93919 1.96497 1.90928 1.88701 1.88737 1.87333 1.92346 1.95089 1.93407 1.88980 1.88707 1.87649 1.93946 1.91107 1.96294 1.88763 1.88549 1.87463 2.15899 2.07035 2.05382 2.14790 2.10648 2.02879 2.04572 2.09280 2.14466 2.08628 2.07175 2.12515 1.95652 1.95647 1.92610 1.87016 1.87491 1.87564 2.17264 2.08657 2.02398 -0.78327 -2.91997 1.34510 1.31265 -0.82405 -2.84216 -2.90861 1.23788 -0.78023 0.26365 -2.90291 -1.84388 1.27274 2.35099 -0.81558 1.07172 -3.12251 -1.02720 -3.09814 -1.00919 1.08612 -0.98037 1.10858 -3.07929 1.17888 -2.98482 -0.90362 -0.93700 1.18250 -3.01950 -3.02753 -0.90804 1.17315 -0.79323 -2.92755 1.33650 1.30346 -0.83086 -2.85000 -2.91594 1.23293 -0.78621 0.27502 -2.89515 -1.83436 1.27866 2.36223 -0.80793 1.06612 -1.03628 -3.12904 -3.10581 1.07498 -1.01778 -0.99020 -3.09260 1.09783 1.15830 -0.92584 -3.00858 -0.95381 -3.03796 1.16249 -3.04387 1.15518 -0.92756 1.10063 -3.06396 -1.02251 -3.06280 -0.94420 1.09725 -1.02250 1.09610 3.13755 -0.01847 -3.13182 -3.13503 0.03481 3.14139 0.00724 -0.02409 3.12494 -3.13770 0.00864 -0.02314 3.12320 -0.00055 -3.13889 3.13367 -0.00467 -0.00144 -3.14084 3.13560 -0.00380 0.01341 -3.13044 -3.13154 0.00780 2.08277 -2.09630 -0.00632 -1.05538 1.04874 3.13871 -0.00164 3.14089 -3.14100 0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.001589 0.000271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.155027e-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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 4 6 8 9 5 7 10 11 5 18 19 20 21 7 12 13 22 23 24 25 26 27 28 29 30 31 32 33 14 34 15 35 15 16 17 36 37 38 39 1.2649 1.5553 1.5446 1.5605 1.5566 1.5548 1.5449 1.5596 1.5557 1.5364 1.1077 1.1082 1.1076 1.1082 1.4329 1.4221 1.4118 1.1065 1.1051 1.1045 1.1052 1.1043 1.1064 1.1066 1.1048 1.1051 1.1054 1.1065 1.1042 1.4096 1.0962 1.4167 1.096 1.4305 1.5218 1.4819 1.106 1.1058 1.1031 1.1165 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 18 3 3 3 4 4 20 2 2 7 3 3 6 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 6 6 14 7 7 15 12 12 15 13 13 14 14 14 14 36 36 37 1 1 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 6 8 9 8 9 9 7 10 11 10 11 11 5 18 19 18 19 19 4 20 21 20 21 21 7 12 12 6 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 15 35 35 15 16 16 14 17 17 36 37 38 37 38 38 15 39 39 110.4681 109.917 107.6902 108.8128 111.3279 108.5982 110.2608 110.0827 107.8431 108.8666 111.2286 108.5377 112.6819 108.5459 109.0766 110.2605 109.5953 106.4805 112.5578 108.6008 109.0719 110.1882 109.7233 106.5066 122.9209 118.4068 118.6574 123.1785 118.9971 117.8055 110.0128 111.071 111.7138 108.1318 108.2574 107.5258 111.1098 112.5823 109.3949 108.1142 108.14 107.3342 110.2113 111.7845 110.818 108.2736 108.1159 107.5071 111.1245 109.4936 112.4723 108.1558 108.0288 107.4049 123.6936 118.6293 117.6758 123.06 120.677 116.2625 117.2215 119.9056 122.8727 119.5338 118.7005 121.7657 112.1017 112.0972 110.3552 107.1574 107.415 107.4718 124.4817 119.5618 115.9565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 18 18 18 19 19 19 2 2 12 12 2 2 7 7 3 3 6 6 6 6 34 34 7 7 35 35 12 12 16 16 12 12 12 15 15 15 13 13 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 5 18 19 5 18 19 5 18 19 7 12 7 12 7 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 20 21 4 20 21 4 20 21 6 13 6 13 6 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 20 21 3 20 21 3 20 21 3 13 3 13 14 34 14 34 15 35 15 35 15 16 15 16 14 17 14 17 13 17 13 17 36 37 38 36 37 38 1 39 1 -44.873 -167.2907 77.0744 75.2161 -47.2016 -162.8365 -166.6444 70.938 -44.6969 15.1029 -166.3231 -105.6471 72.9269 134.7019 -46.7241 61.3993 -178.9134 -58.861 -177.5122 -57.8249 62.2275 -56.1773 63.51 -176.4375 67.5346 -171.0315 -51.7883 -53.7011 67.7328 -173.024 -173.4795 -52.0456 67.1977 -45.4548 -167.7374 76.5693 74.6753 -47.6073 -163.3006 -167.0758 70.6416 -45.0517 15.763 -165.8534 -105.0973 73.2863 135.3529 -46.2635 61.0645 -59.3972 -179.301 -177.966 61.5724 -58.3315 -56.7558 -177.2175 62.8787 66.345 -53.07 -172.3984 -54.6735 -174.0885 66.5831 -174.419 66.166 -53.1624 63.0583 -175.5594 -58.5965 -175.4931 -54.1108 62.8521 -58.5956 62.7867 179.7497 -1.0579 -179.4596 -179.6285 1.9699 179.9902 0.4049 -1.374 179.0408 -179.7667 0.5035 -1.2961 178.9741 -0.0233 -179.8525 179.5656 -0.2636 -0.0977 -179.9849 179.6432 -0.244 0.7644 -179.352 -179.412 0.4716 119.3507 -120.0847 -0.3325 -60.4684 60.0962 179.8484 -0.0707 179.9878 -179.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:16,8,9,10,11,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1CCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.556540 0.000000 5.231572 3.060526 0.000000 7.097444 1.544886 2.540442 0.000000 6.666676 2.540357 1.544912 1.519394 0.000000 5.041860 1.533977 2.586455 2.547110 2.894273 0.000000 4.265987 2.586404 1.534082 2.894308 2.547191 1.416896 0.000000 7.346328 1.544742 3.937442 2.529106 3.165672 2.501596 3.508157 0.000000 7.289989 1.547484 4.338273 2.475806 3.844507 2.552888 3.760170 2.506314 0.000000 5.370981 3.937687 1.544804 3.165845 2.529076 3.508438 2.501851 5.125003 4.847088 0.000000 5.304594 4.338052 1.547450 3.844519 2.475832 3.760034 2.552860 4.846491 5.749224 2.506407 0.000000 4.732686 2.541373 3.862759 3.850041 4.296981 1.413085 2.431826 3.153079 3.001755 4.681969 4.873981 0.000000 2.869736 3.862694 2.541386 4.296913 3.850120 2.431867 1.413043 4.681820 4.874013 3.152985 3.001909 2.765273 0.000000 3.563675 3.840123 4.357133 4.987662 5.166736 2.452416 2.824122 4.423117 4.331861 5.058127 5.112125 1.393506 2.402431 0.000000 2.366027 4.356987 3.840109 5.166537 4.987722 2.824081 2.452301 5.058093 5.111902 4.422907 4.332064 2.402326 1.393496 1.384907 0.000000 4.066631 5.024902 5.850769 6.314075 6.611509 3.805755 4.317485 5.435612 5.235654 6.506832 6.557806 2.488887 3.783122 1.493772 2.509373 0.000000 1.232857 5.813601 4.993189 6.575139 6.280091 4.280422 3.770612 6.470563 6.521665 5.407307 5.209713 3.747919 2.456331 2.476989 1.456748 2.916981 0.000000 8.178032 2.181816 3.483188 1.097733 2.146966 3.486246 3.945824 2.665309 2.795762 4.080639 4.616684 4.696012 5.357231 5.924629 6.198942 7.184245 7.622512 0.000000 7.087641 2.183675 2.774585 1.097283 2.147522 2.935587 3.162039 3.469042 2.590955 2.827072 4.222348 4.161819 4.453737 5.211564 5.328727 6.523057 6.683262 1.749980 0.000000 7.409884 3.483152 2.181774 2.146984 1.097773 3.945782 3.486291 4.080620 4.616689 2.664993 2.795904 5.357258 4.696001 6.199058 5.924589 7.659076 7.151599 2.424607 2.483791 0.000000 6.978974 2.774623 2.183763 2.147592 1.097322 3.162233 2.935874 2.826954 4.222358 3.469045 2.590865 4.454189 4.162268 5.329438 5.212134 6.719001 6.489856 2.483843 3.053068 1.750016 0.000000 8.401363 2.192909 4.608953 2.734657 3.527505 3.468945 4.429115 1.096041 2.771381 5.700227 5.515712 4.164566 5.685362 5.478638 6.127005 6.448356 7.550673 2.409639 3.663108 4.233990 3.165273 0.000000 7.374456 2.198452 4.723633 3.494224 4.168049 2.795101 3.984615 1.096438 2.740613 5.910640 5.600914 2.922790 4.948040 4.149871 5.022975 4.904224 6.373185 3.676360 4.321289 5.134492 3.820261 1.764662 0.000000 7.143548 2.203266 3.646615 2.853191 2.929025 2.730780 3.365928 1.095455 3.482753 5.033263 4.231028 3.479770 4.464897 4.546380 4.962268 5.637265 6.306188 3.053861 3.897901 3.842020 2.266042 1.771230 1.760143 0.000000 6.990789 2.196060 4.354724 2.787973 4.111803 2.772967 3.777549 3.474940 1.096413 4.523327 5.863348 3.182998 4.766734 4.331640 5.003398 5.235425 6.341641 3.282904 2.462494 4.798949 4.719237 3.805215 3.732364 4.349985 0.000000 7.392229 2.212643 5.099585 3.458111 4.718481 2.891602 4.259942 2.721760 1.095089 5.711897 6.434739 2.823449 5.193486 4.122492 5.147475 4.749172 6.497974 3.751433 3.663078 5.578111 4.950557 3.057644 2.498447 3.742835 1.767933 0.000000 8.338367 2.192785 4.934502 2.646481 4.134749 3.504069 4.619893 2.804926 1.096692 5.394658 6.322076 4.061627 5.835322 5.412978 6.170269 6.295811 7.593013 2.523884 2.756553 4.727872 4.476458 2.623062 3.153907 3.821430 1.771442 1.757571 0.000000 6.306613 4.609239 2.192927 3.527818 2.734678 4.429351 3.469124 5.700249 5.516387 1.095977 2.771397 5.685484 4.164408 6.127002 5.478378 7.587088 6.421260 4.234147 3.165704 2.409387 3.663004 6.124552 6.594193 5.554702 5.227016 6.467799 5.894015 0.000000 5.646940 3.646759 2.203176 2.928889 2.852847 3.366165 2.730969 5.033205 4.231603 1.095463 3.482742 4.464982 3.479630 4.962185 4.546062 6.341145 5.607545 3.841688 2.265822 3.053178 3.897678 5.554629 5.769071 5.176973 3.723697 5.124628 4.759951 1.771227 0.000000 4.628872 4.723679 2.198421 4.168100 3.494183 3.984675 2.795122 5.910436 5.601331 1.096446 2.740765 4.947916 2.922419 5.022697 4.149355 6.407833 4.880559 5.134443 3.820221 3.676154 4.321300 6.594014 6.592693 5.768899 5.189880 6.367165 6.263032 1.764713 1.760242 0.000000 5.475586 4.354400 2.196080 4.112080 2.788542 3.776983 2.772436 4.522682 5.863124 3.475047 1.096494 4.766173 3.182504 5.003019 4.331202 6.375658 5.208743 4.799425 4.719398 3.283876 2.463139 5.226448 5.189232 3.723090 6.153486 6.424821 6.442745 3.805494 4.349936 3.732256 0.000000 6.282801 4.933813 2.192708 4.134386 2.645973 4.619445 3.503945 5.393294 6.321735 2.805555 1.096584 5.834996 4.061841 6.170324 5.413169 7.629230 6.270994 4.727345 4.476450 2.523679 2.755368 5.892473 6.261827 4.758504 6.442691 7.106180 6.747113 2.623791 3.821830 3.154923 1.771326 0.000000 4.609025 5.099845 2.212661 4.718551 3.458024 4.260549 2.892268 5.711862 6.435232 2.721439 1.094986 5.194353 2.824555 5.148714 4.123755 6.533936 4.729697 5.578060 4.950451 3.751027 3.663093 6.467564 6.367489 5.124596 6.425598 7.069348 7.106940 3.056803 3.742671 2.498262 1.767999 1.757262 0.000000 5.662448 2.726248 4.748326 4.214082 4.922870 2.168074 3.419997 3.080757 2.747788 5.566747 5.814706 1.087533 3.852539 2.138283 3.378321 2.661431 4.612998 4.882468 4.554048 5.975083 5.012952 3.968849 2.547682 3.641489 3.089378 2.190350 3.738609 6.528151 5.234560 5.922913 5.645953 6.726410 6.219930 0.000000 2.597379 4.746880 2.723392 4.921086 4.211014 3.419187 2.166443 5.563867 5.814771 3.080373 2.742962 3.852798 1.087693 3.379737 2.140227 4.647734 2.641962 5.972966 5.012053 4.879377 4.550177 6.525205 5.920686 5.230654 5.647626 6.219284 6.726496 3.967739 3.642454 2.548375 3.082907 3.734466 2.186725 4.939990 0.000000 3.775618 5.740365 6.335239 6.931120 7.233873 4.473588 4.832303 6.339890 5.832607 6.767418 7.063027 3.248177 4.119218 2.143907 2.792314 1.095138 2.812497 7.854389 6.989136 8.233063 7.463258 7.341366 5.872330 6.578285 5.640458 5.392362 6.906711 7.863000 6.542338 6.531665 7.006792 8.133304 6.909096 3.479877 4.852187 0.000000 4.194335 5.640326 6.313077 6.939047 7.084431 4.409452 4.811340 5.816815 6.019797 7.116281 6.802238 3.163417 4.166702 2.139060 2.876556 1.094843 2.998215 7.784558 7.269961 8.147597 7.046547 6.848800 5.221516 5.859636 6.145219 5.509181 7.053518 8.174704 7.087249 6.983208 6.470870 7.887696 6.740578 3.337412 4.935055 1.789566 0.000000 5.127257 4.952669 6.332426 6.364003 6.881780 3.998723 4.816509 5.265906 4.900040 7.011874 7.182298 2.587380 4.555760 2.154982 3.418163 1.095809 3.994969 7.127652 6.584073 7.943218 6.971942 6.186802 4.586230 5.636713 4.968916 4.221474 5.897812 8.075131 6.725564 7.046544 6.980015 8.218837 7.289027 2.293226 5.512266 1.757794 1.764378 0.000000 2.019057 6.404927 5.919073 7.333433 7.110857 4.901879 4.609634 6.897671 7.037931 6.445321 6.108045 4.110311 3.394564 2.737487 2.193386 2.618159 1.101891 8.341206 7.511078 8.039396 7.219810 7.989685 6.635010 6.742804 6.931627 6.852630 8.120901 7.469341 6.613032 5.966576 5.966432 7.185594 5.672989 4.799365 3.672369 2.477722 2.384249 3.701590 0.000000 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2.164477 4.964943 0.000000 4.235570 5.770168 6.466854 6.979461 7.324455 4.536389 4.952373 6.375046 5.790694 6.898978 7.205102 3.277737 4.270777 2.192130 2.940668 1.105960 3.040464 7.886654 7.013285 8.333072 7.539683 7.319710 5.823978 6.749986 5.587233 5.323756 6.870959 8.000978 6.743105 6.579236 7.154679 8.278677 7.049627 3.467640 5.009050 0.000000 4.234767 5.776296 6.458147 7.072466 7.227894 4.540741 4.943902 5.974656 6.113332 7.246337 6.933316 3.281836 4.263852 2.191976 2.938174 1.105830 3.041623 7.918668 7.374007 8.294859 7.180313 6.973026 5.291209 6.149881 6.213934 5.591532 7.161896 8.304248 7.291562 7.012957 6.616044 8.030510 6.839857 3.476849 5.000090 1.779768 0.000000 5.384357 4.965627 6.411115 6.394928 6.921696 4.037125 4.884903 5.245779 4.896372 7.118558 7.240095 2.615018 4.627647 2.168089 3.491604 1.103149 4.119506 7.137583 6.617798 7.997515 6.977087 6.104036 4.493282 5.727703 4.989557 4.196617 5.899701 8.198346 6.910784 7.067195 7.021760 8.282822 7.342324 2.306884 5.581679 1.780555 1.781099 0.000000 2.059102 6.463836 6.019719 7.382233 7.218651 4.954657 4.691743 7.045680 6.995992 6.463109 6.269034 4.129975 3.474752 2.731919 2.211521 2.610143 1.116481 8.405618 7.484461 8.140260 7.365621 8.122047 6.689065 7.057764 6.815034 6.807921 8.095747 7.473022 6.674207 5.886413 6.200489 7.351828 5.807036 4.824017 3.737789 2.424418 2.432921 3.705240 0.000000 0.6327187 0.3867367 0.2694866 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 10029 LenP2D= 33057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.11D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -696.761313990186 -696.844022849932 -0.082708859746 -697.069142958960 -0.225120109028 -694.341003496310 2.728139462650 -696.798098908484 -2.457095412174 -697.148395713840 -0.350296805356 -697.168884162994 -0.020488449154 -697.171467807687 -0.002583644693 -697.171726793415 -0.000258985728 -697.171731626738 -0.000004833323 -697.171733917181 -0.000002290443 -697.171671686926 0.000062230256 -697.171672195973 -0.000000509047 -697.171672043632 0.000000152341 -697.171672264868 -0.000000221236 -697.171672266626 -0.000000001758 -697.171672266913 -0.000000000287 -697.171672266968 -0.000000000055 -697.171672266968 0.000000000000 -697.171672267 19 6.943390655827e+02 -4.126603968796e+03 1.481767685947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 983040000 MDV= 718254902 LenX= 718254902 LenY= 718208665 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20618055e+00 -1.02088457e+00 3.70079186e-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 8 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 0.016482580 0.041812092 -0.012466811 -0.006788971 -0.004727841 -0.004430694 -0.003819055 0.008034707 0.003898891 0.000792497 0.001914643 0.001715817 0.000046236 -0.002158534 -0.001570193 -0.005486709 -0.003996319 -0.000645394 0.000839273 0.007734623 0.000886004 0.000567268 -0.000704880 0.004470595 0.004454591 -0.002009590 -0.000990739 0.000730256 0.000529435 -0.004117842 0.004690695 -0.000298211 0.001043065 -0.008558140 0.003497579 -0.000516182 -0.017440741 0.008208162 -0.002178585 -0.004696077 -0.029363231 0.003655770 0.001284477 0.015256201 0.003593315 0.004503170 -0.008101029 -0.002217705 -0.001019957 -0.022484412 0.003100558 -0.004868253 -0.005363140 0.001460700 0.002148071 -0.000035558 -0.007060242 -0.001640588 0.006878076 -0.001628847 0.001599512 -0.000828728 0.007222643 -0.006700591 -0.001350543 -0.001402766 0.004345270 -0.004455004 0.000535382 0.000566744 0.004535346 0.004284496 0.001843331 0.002256022 -0.005235316 0.003879683 -0.005411018 0.001662481 -0.006421657 0.000392704 0.000968929 -0.005379222 0.004550821 0.000932254 -0.001346330 -0.004391023 -0.004341276 0.005920967 0.001619637 -0.000082194 0.000335984 -0.002838124 0.005376914 -0.005859685 0.002754753 -0.001255359 0.005915742 0.002916995 -0.001503645 -0.001374371 -0.005026855 -0.001591603 0.003056107 0.004424096 0.000281139 0.007524735 -0.000540748 -0.001789087 0.007433344 -0.001556630 0.004594941 -0.002941195 -0.003933492 0.000114182 0.005381010 -0.007740981 0.005226406 0.041812092 0.007066445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -697.184239178794 -697.184263947814 -0.000024769020 -697.184168840574 0.000095107240 -697.184164367283 0.000004473291 -697.184169819844 -0.000005452561 -697.184169830996 -0.000000011152 -697.184169867710 -0.000000036714 -697.184169868325 -0.000000000615 -697.184169868562 -0.000000000237 -697.184169868595 -0.000000000033 -697.184169869 10 6.934510490611e+02 -4.099513652140e+03 1.468751678815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 983040000 MDV= 718254902 LenX= 718254902 LenY= 718208665 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751811 -9.974711 -9.926635 -9.923594 -9.921004 -9.919040 -9.913977 -9.912123 -9.904402 -9.904293 -9.901078 -9.893273 -9.891781 -9.888549 -9.888539 -9.883255 -9.882127 -0.940115 -0.798254 -0.759356 -0.737481 -0.698003 -0.681370 -0.652433 -0.626935 -0.621296 -0.615361 -0.588577 -0.569341 -0.543263 -0.517878 -0.506479 -0.463894 -0.442846 -0.431446 -0.419148 -0.403603 -0.396622 -0.387289 -0.385621 -0.382369 -0.374864 -0.369628 -0.359133 -0.353591 -0.349302 -0.345412 -0.343121 -0.338378 -0.337697 -0.325797 -0.321785 -0.316701 -0.310510 -0.298175 -0.295784 -0.287250 -0.277166 -0.264111 -0.263032 -0.223277 -0.215743 -0.196524 -0.094972 -0.038480 -0.001700 0.069218 0.078246 0.088404 0.094705 0.098072 0.103399 0.109650 0.110665 0.117013 0.122169 0.126380 0.130044 0.135672 0.139335 0.144943 0.146803 0.154421 0.158584 0.164272 0.165124 0.171591 0.173998 0.180038 0.185003 0.186817 0.197834 0.198302 0.204774 0.209483 0.213592 0.222514 0.226845 0.238858 0.241681 0.251399 0.259814 0.261493 0.265601 0.278436 0.281424 0.285788 0.293738 0.308538 0.310895 0.314853 0.320522 0.329904 0.332281 0.341107 0.343948 0.355002 0.365533 0.366210 0.372987 0.384227 0.389506 0.400076 0.404633 0.410226 0.416562 0.417628 0.432799 0.436252 0.447470 0.455944 0.460170 0.468257 0.474201 0.484147 0.493595 0.507660 0.514502 0.531198 0.558852 0.559409 0.562400 0.585212 0.594329 0.623854 0.639153 0.651755 0.662930 0.670388 0.696581 0.725374 0.739329 0.741830 0.755090 0.782264 0.823301 0.841052 0.859843 0.876169 0.906643 0.918451 0.935416 0.946786 0.958983 0.965576 0.979503 1.021335 1.022957 1.040202 1.064129 1.081674 1.083434 1.089076 1.103739 1.104727 1.124107 1.133278 1.136062 1.146223 1.161470 1.166507 1.168079 1.182728 1.199079 1.212903 1.238951 1.266177 1.280077 1.301852 1.310220 1.335162 1.347963 1.394529 1.442868 1.464992 1.487653 1.695159 22.332919 22.521945 22.551847 22.595309 22.604487 22.627314 22.630533 22.637454 22.649232 22.659278 22.688243 22.718402 22.732504 22.749284 22.771663 22.828230 41.544001 29.117516 15.955089 15.954934 15.959424 15.953907 15.959462 15.953435 15.952487 15.952333 15.952242 15.955708 15.956721 15.956647 15.955750 15.956705 15.956220 15.956190 2.658810 1.426194 1.412038 1.377469 1.475069 1.625129 1.378589 1.508052 1.330107 1.338181 1.534413 1.404685 1.431175 1.517385 1.346212 1.372851 1.207174 1.214780 1.096334 1.155726 1.099873 1.048655 0.974006 1.114824 1.202634 1.180622 1.360900 1.647217 1.158117 1.044323 1.346016 1.311336 1.226185 1.093513 1.404706 1.103050 1.173230 1.320093 1.335663 1.311714 1.239907 1.446373 1.457237 1.330560 1.321488 2.258141 1.758181 1.446448 1.728706 1.069960 1.110474 1.149850 1.564081 1.292524 1.125147 1.123519 1.102314 1.092987 1.112944 1.134084 1.108348 1.106417 1.162120 1.214646 1.163154 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0.000019077 -0.000005976 0.000038659 0.000002425 208.17059999999992 AuxInfo=1/0/N:16,8,9,10,11,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1CCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000226698 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:16,8,9,10,11,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1CCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31062.inp" -scrdir="/scratch/" chk=000226698-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226698 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 16 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 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 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 (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| 0.000185 0.000048 0.016252 0.006291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.448069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.1267778961 214 496 214 63 63 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 39 39 39 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 0 208.17059999999992 AuxInfo=1/0/N:16,8,9,10,11,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1CCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.657920 0.000000 5.218658 3.117826 0.000000 7.179305 1.555311 2.571111 0.000000 6.648172 2.573408 1.554783 1.536399 0.000000 5.129392 1.544568 2.619626 2.546522 2.901860 0.000000 4.297012 2.616186 1.544852 2.899388 2.543118 1.432870 0.000000 7.360946 1.560467 4.001991 2.551002 3.206170 2.524926 3.546278 0.000000 7.474271 1.556573 4.398980 2.512612 3.894591 2.560754 3.788332 2.531269 0.000000 5.487179 3.993389 1.559630 3.200166 2.552467 3.544860 2.525321 5.191965 4.904427 0.000000 5.115587 4.404427 1.555649 3.894928 2.513888 3.792194 2.558711 4.924024 5.817941 2.528879 0.000000 4.856646 2.549128 3.901221 3.856820 4.314247 1.422122 2.455607 3.175464 2.991514 4.721225 4.907868 0.000000 2.885257 3.881810 2.548375 4.301754 3.847718 2.435873 1.411777 4.706218 4.887389 3.182298 2.991630 2.773766 0.000000 3.716373 3.878777 4.436240 5.031529 5.223408 2.496685 2.892633 4.464410 4.338965 5.142060 5.179182 1.409577 2.459942 0.000000 2.432746 4.396946 3.879352 5.198487 5.016886 2.854251 2.486401 5.103069 5.136339 4.473103 4.348086 2.424470 1.416677 1.430520 0.000000 4.300305 5.077087 5.957769 6.375954 6.692233 3.873890 4.413695 5.487305 5.245851 6.617884 6.655670 2.538041 3.877440 1.521778 2.593331 0.000000 1.264875 5.878385 5.034134 6.625898 6.319582 4.334960 3.816622 6.540579 6.573671 5.457450 5.214647 3.803994 2.493854 2.544478 1.481886 3.036709 0.000000 8.254264 2.177617 3.528307 1.107729 2.183185 3.486162 3.960092 2.666746 2.819976 4.130912 4.689418 4.698640 5.370319 5.963705 6.234863 7.235496 7.679119 0.000000 7.235608 2.184873 2.803896 1.108175 2.174992 2.924498 3.160898 3.490502 2.608154 2.856912 4.273412 4.151808 4.454040 5.240357 5.349748 6.567909 6.722926 1.775276 0.000000 7.388725 3.529417 2.177771 2.182157 1.107589 3.963341 3.484832 4.134500 4.686769 2.673094 2.819794 5.383996 4.695080 6.263656 5.956309 7.748612 7.188236 2.488827 2.534441 0.000000 6.858034 2.808621 2.184388 2.176677 1.108228 3.159303 2.916153 2.867761 4.278604 3.492305 2.612964 4.460187 4.135341 5.365643 5.217063 6.779984 6.503357 2.537973 3.092602 1.775509 0.000000 8.442475 2.200302 4.736669 2.803492 3.654039 3.492297 4.498703 1.106532 2.735323 5.817262 5.681937 4.156311 5.736459 5.496566 6.175996 6.454059 7.625927 2.463281 3.711828 4.385062 3.324054 0.000000 7.290661 2.212753 4.726279 3.522092 4.173280 2.761622 3.949448 1.105098 2.811738 5.931913 5.592880 2.882916 4.881290 4.098817 4.971299 4.871051 6.345133 3.712920 4.351792 5.164194 3.809790 1.790741 0.000000 7.160666 2.220391 3.694471 2.807826 2.900586 2.807012 3.439251 1.104454 3.511381 5.078525 4.300416 3.595476 4.549728 4.696677 5.095709 5.813670 6.465554 2.963393 3.869474 3.804674 2.222466 1.791642 1.782176 0.000000 7.236135 2.209898 4.406428 2.825347 4.157897 2.776508 3.798051 3.506331 1.105228 4.570823 5.920046 3.166098 4.773728 4.331644 5.018579 5.240321 6.382786 3.315365 2.478080 4.864911 4.770644 3.787381 3.795080 4.385488 0.000000 7.580643 2.227709 5.165669 3.498385 4.770468 2.908928 4.295949 2.741200 1.104335 5.778228 6.503227 2.817448 5.211038 4.118783 5.171776 4.741409 6.552555 3.776499 3.688455 5.650150 5.002949 2.988867 2.571003 3.794319 1.788867 0.000000 8.517492 2.188805 4.984739 2.667460 4.173393 3.509854 4.642087 2.818618 1.106408 5.440526 6.387286 4.060456 5.848145 5.429434 6.200278 6.315404 7.650673 2.529247 2.763110 4.788338 4.529807 2.569700 3.250924 3.808456 1.790838 1.780949 0.000000 6.339467 4.727950 2.202194 3.645032 2.805909 4.498371 3.494394 5.819135 5.659228 1.106637 2.740664 5.751966 4.167522 6.216970 5.510546 7.705186 6.433662 4.378483 3.304987 2.470040 3.718482 6.320251 6.668386 5.613542 5.365668 6.610676 6.036159 0.000000 5.962894 3.681554 2.220819 2.898428 2.815521 3.432529 2.803317 5.072602 4.273443 1.104823 3.510437 4.554942 3.592148 5.119437 4.689150 6.526927 5.767340 3.806278 2.216875 2.980038 3.875435 5.605288 5.799032 5.191452 3.770339 5.194035 4.764753 1.792208 0.000000 4.715540 4.718994 2.208763 4.168963 3.520938 3.948551 2.762309 5.932456 5.576114 1.105053 2.800156 4.899261 2.895472 5.017106 4.119565 6.427886 4.855641 5.161649 3.803945 3.715840 4.349069 6.666919 6.545824 5.806147 5.142189 6.343854 6.239931 1.790608 1.782223 0.000000 5.213529 4.416384 2.209401 4.155304 2.817096 3.809120 2.781534 4.594246 5.928642 3.505241 1.105404 4.803283 3.174114 5.070492 4.349506 6.474830 5.219063 4.861200 4.765198 3.300651 2.469429 5.391125 5.165255 3.799941 6.208731 6.488939 6.504795 3.789350 4.385410 3.789890 0.000000 6.102549 5.000838 2.189323 4.183646 2.681321 4.652582 3.510162 5.475690 6.395192 2.808555 1.106478 5.873259 4.059097 6.244042 5.437262 7.734023 6.283172 4.804278 4.527837 2.539633 2.789110 6.077150 6.271393 4.807318 6.502965 7.181097 6.815631 2.565084 3.805461 3.226505 1.791216 0.000000 4.377569 5.159604 2.225393 4.767131 3.499673 4.285362 2.895455 5.785235 6.490951 2.745353 1.104171 5.215682 2.808073 5.201339 4.122092 6.618646 4.708709 5.650503 4.996560 3.784132 3.689270 6.622102 6.345609 5.210547 6.466839 7.123654 7.162476 3.008904 3.794646 2.563388 1.787910 1.781680 0.000000 5.819219 2.711308 4.786249 4.204648 4.935337 2.172113 3.444824 3.091588 2.698929 5.597732 5.857627 1.096227 3.869992 2.150355 3.413408 2.700024 4.687825 4.862369 4.521761 5.997534 5.023806 3.916474 2.534349 3.754920 3.035878 2.140756 3.704632 6.597995 5.299414 5.866303 5.696668 6.771847 6.251433 0.000000 2.502540 4.792150 2.750378 4.958233 4.236686 3.442393 2.184763 5.607807 5.855417 3.140002 2.735451 3.868797 1.095998 3.428868 2.140620 4.731590 2.632442 6.021354 5.050762 4.904190 4.544014 6.611474 5.864632 5.321616 5.683388 6.258012 6.767761 3.974459 3.788358 2.580220 3.070590 3.738722 2.164476 4.964944 0.000000 4.235571 5.770169 6.466854 6.979461 7.324455 4.536389 4.952373 6.375047 5.790694 6.898978 7.205102 3.277737 4.270778 2.192131 2.940668 1.105960 3.040464 7.886654 7.013285 8.333073 7.539683 7.319710 5.823979 6.749986 5.587233 5.323756 6.870960 8.000979 6.743105 6.579236 7.154680 8.278677 7.049628 3.467640 5.009051 0.000000 4.234767 5.776297 6.458147 7.072466 7.227895 4.540741 4.943902 5.974657 6.113332 7.246336 6.933316 3.281837 4.263852 2.191976 2.938174 1.105830 3.041623 7.918668 7.374007 8.294859 7.180313 6.973026 5.291210 6.149881 6.213934 5.591532 7.161896 8.304249 7.291561 7.012957 6.616045 8.030510 6.839857 3.476850 5.000091 1.779769 0.000000 5.384357 4.965627 6.411115 6.394928 6.921696 4.037125 4.884903 5.245779 4.896371 7.118558 7.240095 2.615018 4.627647 2.168090 3.491603 1.103149 4.119506 7.137583 6.617798 7.997515 6.977086 6.104035 4.493283 5.727702 4.989557 4.196617 5.899702 8.198346 6.910784 7.067195 7.021760 8.282822 7.342324 2.306884 5.581680 1.780556 1.781099 0.000000 2.059102 6.463836 6.019719 7.382233 7.218650 4.954657 4.691743 7.045680 6.995991 6.463109 6.269033 4.129975 3.474752 2.731918 2.211520 2.610142 1.116481 8.405618 7.484461 8.140259 7.365620 8.122046 6.689065 7.057763 6.815034 6.807920 8.095747 7.473022 6.674206 5.886412 6.200489 7.351827 5.807035 4.824017 3.737789 2.424418 2.432921 3.705239 0.000000 C16H22O 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 0 208.17059999999992 AuxInfo=1/0/N:16,8,9,10,11,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1CCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6327187 0.3867367 0.2694866 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= 10731 NPrTT= 53724 LenC2= 10029 LenP2D= 33057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.11D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -696.794055532547 -696.845455193246 -0.051399660700 -697.052821423127 -0.207366229880 -694.468343953771 2.584477469355 -696.844391378060 -2.376047424289 -697.162674704455 -0.318283326395 -697.178685387503 -0.016010683049 -697.183817045658 -0.005131658155 -697.184209315215 -0.000392269557 -697.184214375345 -0.000005060130 -697.184217954559 -0.000003579215 -697.184180104909 0.000037849650 -697.184180488842 -0.000000383933 -697.184180323574 0.000000165267 -697.184180640546 -0.000000316972 -697.184180658734 -0.000000018188 -697.184180659541 -0.000000000806 -697.184180659675 -0.000000000135 -697.184180659721 -0.000000000046 -697.184180659702 0.000000000019 -697.184180660 20 6.934509402482e+02 -4.099513491427e+03 1.468751592623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606912. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 4.41D+02 1.31D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 1.16D+02 1.94D+00. 117 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 3.43D-01 5.01D-02. 117 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 8.10D-05 8.60D-04. 56 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 1.32D-08 1.12D-05. 3 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 1.27D-12 9.56D-08. 2 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 1.31D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 529 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.756 -5.372 191.782 -0.197 0.081 117.429 399.815 -38.261 363.659 -1.113 1.978 193.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3286.300S Mon Jan 8 21:47:22 2018 -18.75181 -9.97471 -9.92664 -9.92360 -9.92101 -9.91904 -9.91398 -9.91213 -9.90440 -9.90430 -9.90108 -9.89327 -9.89178 -9.88855 -9.88854 -9.88326 -9.88213 -0.94012 -0.79826 -0.75936 -0.73748 -0.69800 -0.68137 -0.65243 -0.62694 -0.62130 -0.61536 -0.58858 -0.56934 -0.54326 -0.51788 -0.50648 -0.46389 -0.44285 -0.43145 -0.41915 -0.40360 -0.39662 -0.38729 -0.38562 -0.38237 -0.37486 -0.36963 -0.35913 -0.35359 -0.34930 -0.34541 -0.34312 -0.33838 -0.33770 -0.32580 -0.32179 -0.31670 -0.31051 -0.29817 -0.29579 -0.28725 -0.27717 -0.26411 -0.26303 -0.22328 -0.21575 -0.19653 -0.09497 -0.03848 -0.00170 0.06922 0.07825 0.08840 0.09470 0.09807 0.10340 0.10965 0.11066 0.11701 0.12217 0.12638 0.13004 0.13567 0.13933 0.14494 0.14680 0.15442 0.15858 0.16427 0.16512 0.17159 0.17400 0.18003 0.18501 0.18682 0.19783 0.19830 0.20477 0.20948 0.21359 0.22251 0.22684 0.23885 0.24168 0.25140 0.25981 0.26149 0.26559 0.27844 0.28142 0.28580 0.29373 0.30855 0.31089 0.31484 0.32051 0.32991 0.33228 0.34109 0.34391 0.35500 0.36555 0.36620 0.37298 0.38421 0.38950 0.40008 0.40463 0.41022 0.41657 0.41763 0.43280 0.43625 0.44745 0.45591 0.46017 0.46826 0.47419 0.48414 0.49359 0.50766 0.51450 0.53119 0.55885 0.55940 0.56239 0.58522 0.59433 0.62385 0.63913 0.65174 0.66296 0.67039 0.69657 0.72540 0.73933 0.74183 0.75508 0.78227 0.82330 0.84105 0.85984 0.87617 0.90664 0.91845 0.93541 0.94679 0.95898 0.96557 0.97950 1.02134 1.02296 1.04020 1.06413 1.08167 1.08342 1.08907 1.10374 1.10472 1.12410 1.13327 1.13606 1.14622 1.16147 1.16650 1.16807 1.18273 1.19907 1.21291 1.23896 1.26618 1.28009 1.30185 1.31022 1.33516 1.34796 1.39453 1.44286 1.46499 1.48765 1.69516 22.33292 22.52194 22.55185 22.59531 22.60448 22.62731 22.63053 22.63745 22.64923 22.65928 22.68824 22.71840 22.73250 22.74928 22.77166 22.82823 41.54400 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 O 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 -0.218110 0.174071 0.175649 -0.492145 -0.491535 0.336840 0.353698 -0.743410 -0.739743 -0.745201 -0.739172 -0.625519 -0.579836 0.336959 0.224865 -0.841779 -0.249918 0.202968 0.210566 0.203956 0.208818 0.216019 0.223636 0.228772 0.225173 0.209725 0.216656 0.214656 0.223452 0.230175 0.221388 0.213045 0.220573 0.232707 0.271195 0.235921 0.236218 0.233180 0.185486 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 O C C C C C C C C C C C C C C C C -0.218110 0.174071 0.175649 -0.078611 -0.078762 0.336840 0.353698 -0.074983 -0.088188 -0.076918 -0.084166 -0.392812 -0.308641 0.336959 0.224865 -0.136460 -0.064431 0.00000 1.29916561e+00 -1.20110127e+00 -1.18683074e-02 2.22755564e+02 -5.37178925e+00 1.91781779e+02 -1.97452398e-01 8.06895022e-02 1.17429122e+02 -4.3802 -0.0006 0.0004 0.0006 12.1581 15.4587 44.9828 53.9331 101.0566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.8599 53.7760 101.0515 131.5898 148.2367 153.2702 171.7763 203.9242 210.8154 219.7750 225.3661 250.0018 263.2167 268.2261 270.1180 293.9322 300.8427 324.1717 345.4184 368.4797 383.3936 424.8618 450.5253 464.1473 472.0258 501.5891 536.9543 578.7307 580.2180 642.0443 642.5003 683.3110 771.5082 774.1612 801.3382 854.2752 886.2946 900.9449 928.0779 932.6008 934.9185 937.5675 952.1249 967.6961 988.0063 993.2223 1002.7695 1013.5743 1022.9433 1044.3689 1061.2787 1082.8194 1113.9295 1143.3580 1183.3130 1186.3458 1203.9687 1218.9123 1230.3695 1241.7784 1259.0856 1276.9564 1305.6794 1343.2666 1344.7251 1360.1593 1374.1164 1376.3319 1386.6214 1392.0171 1396.4721 1400.2391 1403.6928 1454.5951 1460.5096 1463.9028 1467.1257 1472.0005 1474.9069 1476.5169 1477.2185 1480.3702 1483.6327 1487.3012 1492.4805 1495.6474 1550.5153 1586.2932 1627.0668 2901.2793 2971.5337 2972.3708 2973.6956 2975.5445 2977.6696 2979.9773 2981.4532 3025.6923 3035.5161 3057.8089 3066.0073 3066.1644 3070.6980 3071.6310 3076.1478 3078.0653 3081.7184 3082.7118 3083.5664 3124.8745 3137.8638 4.4594 2.7958 3.2265 1.8764 5.2637 1.4055 2.1779 1.3671 1.8407 1.1908 2.6950 1.1553 1.1486 2.1400 2.6450 2.8619 2.9726 2.5781 2.2193 2.6724 2.5453 2.9589 2.7170 3.6911 3.0871 2.9361 3.3554 3.2147 3.7705 4.0860 3.7876 6.0513 2.3477 3.3592 3.5914 2.3516 2.0222 1.4480 1.5618 1.5656 1.5325 1.5218 2.0873 1.5009 1.7910 2.0759 1.2868 1.6888 1.4629 1.5982 1.7794 1.6639 1.9081 3.5988 3.1933 1.6293 2.6904 3.1376 2.6416 2.2530 2.0717 1.2790 2.6609 1.4777 1.4575 3.3868 1.1883 1.1856 2.6810 1.3069 1.3457 1.5791 1.3067 1.0662 1.0599 1.0535 1.0652 1.1131 1.0492 1.2194 1.0960 1.1429 1.0675 1.0958 1.0935 1.7094 7.6121 6.1310 6.6223 1.0843 1.0371 1.0357 1.0526 1.0409 1.0408 1.0382 1.0545 1.0991 1.1027 1.0975 1.0997 1.0997 1.0989 1.0985 1.0998 1.0995 1.0993 1.0990 1.0984 1.0894 1.0896 0.0053 0.0048 0.0194 0.0191 0.0681 0.0195 0.0379 0.0335 0.0482 0.0339 0.0806 0.0425 0.0469 0.0907 0.1137 0.1457 0.1585 0.1596 0.1560 0.2138 0.2204 0.3147 0.3249 0.4685 0.4053 0.4352 0.5700 0.6344 0.7479 0.9924 0.9212 1.6647 0.8233 1.1862 1.3588 1.0111 0.9359 0.6925 0.7926 0.8023 0.7892 0.7882 1.1149 0.8281 1.0301 1.2066 0.7623 1.0222 0.9019 1.0270 1.1808 1.1494 1.3950 2.7719 2.6344 1.3511 2.2977 2.7466 2.3561 2.0469 1.9350 1.2287 2.6727 1.5709 1.5528 3.6916 1.3220 1.3232 3.0372 1.4920 1.5461 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