Gaussian 09 GINC-KIMIK2070 CBGUSER 000231002 EM64L-G09RevD.01 3-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 252.18009999999987 0 1 AuxInfo=1/0/N:20,9,7,8,5,6,15,16,13,17,18,12,10,14,4,19,11,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.1/rA:42OO1OCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s1s2;s11;s12;s13;s14;s14;s15;s16;s3s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19928.inp" -scrdir="/scratch/" chk=000231002.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 000231002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 10 11 11 19 20 5 6 10 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 32 33 12 13 34 14 35 15 16 17 36 18 37 19 38 19 39 40 41 42 1.4615 1.378 1.213 1.3723 1.4493 1.54 1.5415 1.5359 1.1201 1.5335 1.1065 1.1089 1.5356 1.1056 1.1064 1.5355 1.1059 1.1067 1.5354 1.1071 1.1058 1.1054 1.1068 1.1036 1.1043 1.4709 1.3439 1.0913 1.4619 1.1018 1.4131 1.4073 1.3868 1.0925 1.3951 1.0921 1.4123 1.0882 1.4021 1.0848 1.0937 1.0984 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 19 5 5 5 6 6 10 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 1 1 1 4 4 32 1 1 2 11 11 13 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 3 3 17 3 3 3 40 40 41 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 20 6 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 4 32 33 32 33 33 2 12 12 13 34 34 14 35 35 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 40 41 42 41 42 42 118.2896 118.0946 110.3644 111.1564 108.5925 110.4141 108.5768 107.6418 110.8804 110.1461 109.8737 109.8336 110.5293 105.4427 110.7183 110.2351 109.982 109.6968 109.6762 106.4397 111.1642 109.7953 109.8819 109.9795 109.8587 106.0325 111.4714 109.7121 109.7772 109.6929 109.9327 106.1119 111.2382 110.0032 109.6539 109.9439 109.7199 106.153 108.5993 109.4027 101.0514 113.4723 113.287 110.2477 121.8286 108.8092 129.36 120.6525 115.424 123.9235 125.2397 119.3084 115.4518 122.0187 119.0446 118.9367 120.971 119.5474 119.4816 121.2391 119.7621 118.9988 118.7514 121.8207 119.4279 118.4682 119.9796 121.5522 112.7041 125.6623 121.6336 110.3283 101.6719 110.3286 110.979 112.0892 110.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 20 20 19 19 19 6 6 6 10 10 10 21 21 21 5 5 5 10 10 10 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 2 2 11 11 34 34 12 12 35 35 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 11 11 19 19 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 32 33 2 12 17 18 40 41 42 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 32 33 1 32 33 1 32 33 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 13 34 13 34 14 35 14 35 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 3 18 3 18 3 17 3 17 -91.0926 33.2463 149.5188 -1.3097 179.1836 179.9865 -0.0178 -62.1923 -179.9931 62.2041 57.2912 -64.4949 179.7706 -179.8482 58.3657 -57.3688 -61.616 176.5979 60.8635 -56.8782 -178.4439 64.4925 179.8286 58.2629 -58.8007 62.0385 -59.5272 -176.5908 95.616 -26.2722 -152.9746 -141.552 96.5598 -30.1426 -23.1886 -145.0769 88.2207 -56.475 -178.3965 65.353 65.494 -56.4276 -172.6781 -178.5726 59.5058 -56.7447 55.9332 -65.7739 177.9883 177.8152 56.1082 -60.1296 -65.6178 172.6752 56.4373 55.1 177.1682 -66.4474 176.9144 -61.0174 55.3669 -66.7414 55.3268 171.7111 -54.9565 -177.059 66.5525 66.7616 -55.3409 -171.7294 -176.9219 60.9756 -55.4129 179.2179 -0.7649 -0.2399 179.7773 179.9726 -0.0365 -0.0461 179.9448 -0.4322 179.5711 179.5766 -0.4201 -179.9941 0.0001 0.0026 179.9967 -179.9959 -0.0092 0.0073 179.994 -0.0097 179.9968 179.9961 0.0027 -0.0095 179.9867 -179.9963 -0.0002 -179.9967 0.0074 -0.0031 -179.9989 -179.9933 0.0021 0.0106 -179.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 10465 LenP2D= 32826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.16D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00463 0.00484 0.00568 0.00831 0.01037 0.01145 0.01272 0.01748 0.01790 0.01863 0.01959 0.02002 0.02048 0.02049 0.02054 0.02059 0.02082 0.02097 0.02104 0.02115 0.02153 0.02234 0.02836 0.03550 0.03660 0.03856 0.04090 0.04567 0.04771 0.04800 0.04810 0.05295 0.05486 0.05553 0.05789 0.05917 0.06232 0.06488 0.08038 0.08074 0.08085 0.08099 0.08114 0.08332 0.08746 0.09955 0.10611 0.11428 0.12021 0.12079 0.13616 0.14427 0.15043 0.15807 0.15960 0.16000 0.16000 0.16002 0.16002 0.16011 0.16024 0.16390 0.17451 0.20750 0.21873 0.22032 0.22347 0.22974 0.23958 0.24127 0.24718 0.25002 0.25067 0.25261 0.25899 0.27147 0.27480 0.27775 0.28735 0.28805 0.29013 0.29712 0.31294 0.31556 0.32479 0.32892 0.32934 0.32955 0.32966 0.33008 0.33045 0.33066 0.33083 0.33146 0.33283 0.33446 0.33524 0.33793 0.33883 0.34335 0.34393 0.34540 0.34589 0.34766 0.34955 0.35399 0.35642 0.36890 0.38786 0.40720 0.41498 0.44159 0.44631 0.45291 0.47239 0.49883 0.51419 0.57115 0.84690 RFO step: Lambda=-4.29669632D-08. 1 2 3 0.00134154 0.00000105 0.00000000 0.00000053 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.81566 2.66256 2.38033 2.64149 2.77206 2.92670 2.93355 2.90589 2.10016 2.92354 2.09721 2.09078 2.92556 2.09518 2.09902 2.92381 2.09235 2.09790 2.92402 2.09749 2.09277 2.09279 2.09749 2.08994 2.08743 2.78526 2.58997 2.06765 2.76597 2.07944 2.70221 2.68806 2.64491 2.06940 2.66359 2.07279 2.68748 2.06766 2.67930 2.06718 2.09184 2.07767 2.09182 2.04855 2.05611 1.93104 1.95742 1.88923 1.91438 1.88576 1.88386 1.94573 1.90131 1.91694 1.91341 1.92128 1.86323 1.94558 1.92269 1.90328 1.92121 1.90326 1.86589 1.94402 1.91907 1.90619 1.92470 1.90420 1.86378 1.94345 1.90538 1.91831 1.90478 1.92560 1.86449 1.93908 1.92554 1.90520 1.92200 1.90507 1.86529 1.92655 1.89624 1.83222 1.94359 1.93903 1.92267 2.15391 1.91413 2.21514 2.10356 2.02859 2.15103 2.22505 2.02513 2.03300 2.15306 2.07681 2.05331 2.11525 2.09232 2.07561 2.12831 2.07570 2.07917 2.09540 2.12180 2.06598 2.07932 2.08772 2.11615 2.01018 2.17824 2.09477 1.94076 1.83359 1.94070 1.91597 1.91539 1.91592 -1.93155 0.20428 2.26079 -0.02910 3.11505 3.14137 0.00016 -1.07145 3.14012 1.06859 0.96781 -1.14599 3.10215 3.11143 0.99762 -1.03741 -1.09537 3.07401 1.03897 -0.96647 -3.10464 1.13588 -3.13491 1.01010 -1.03257 1.09883 -1.03934 -3.08201 1.11119 -0.99659 3.13635 -3.01898 1.15642 -0.99382 -0.96835 -3.07613 1.05681 -0.97210 -3.11111 1.13234 1.13464 -1.00437 -3.04410 -3.10394 1.04023 -0.99950 0.96851 -1.13577 3.10774 3.10753 1.00325 -1.03643 -1.13385 3.04506 1.00538 0.96343 3.10013 -1.13833 3.09919 -1.04729 0.99743 -1.14219 0.99451 3.03924 -0.96185 -3.10061 1.13998 1.14277 -0.99598 -3.03858 -3.09689 1.04755 -0.99505 -3.14034 -0.00305 0.00391 3.14121 3.13449 -0.00309 -0.00249 -3.14007 0.01305 -3.12579 -3.13257 0.01178 -3.13788 0.00404 0.00099 -3.14027 3.13724 -0.00275 -0.00175 3.14144 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-0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00008 -0.00005 0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00027 0.00001 -0.00007 -0.00010 -0.00011 0.00000 -0.00010 -0.00006 0.00015 0.00000 -0.00005 0.00004 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00212 0.00217 0.00215 -0.00023 -0.00018 0.00032 0.00022 -0.00014 -0.00015 -0.00016 -0.00002 -0.00007 -0.00003 0.00006 0.00001 0.00006 0.00006 0.00001 0.00005 0.00002 0.00003 0.00006 -0.00009 -0.00008 -0.00005 -0.00007 -0.00006 -0.00003 0.00049 0.00036 0.00050 0.00055 0.00042 0.00056 0.00051 0.00038 0.00053 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00005 -0.00006 -0.00007 -0.00008 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00021 -0.00037 -0.00016 -0.00032 -0.00024 0.00013 -0.00007 0.00030 0.00009 0.00021 -0.00028 -0.00017 0.00003 0.00005 -0.00008 -0.00006 -0.00004 -0.00001 0.00006 0.00009 0.00006 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 -0.00011 -0.00002 -0.00005 0.00004 0.00011 0.00000 0.00009 -0.00002 2.81541 2.66276 2.38027 2.64149 2.77207 2.92673 2.93358 2.90604 2.10019 2.92357 2.09720 2.09077 2.92559 2.09518 2.09900 2.92383 2.09234 2.09789 2.92402 2.09748 2.09276 2.09279 2.09748 2.08994 2.08743 2.78520 2.58999 2.06763 2.76597 2.07945 2.70222 2.68807 2.64491 2.06939 2.66359 2.07278 2.68748 2.06765 2.67928 2.06718 2.09183 2.07766 2.09182 2.04852 2.05608 1.93103 1.95750 1.88918 1.91441 1.88573 1.88384 1.94572 1.90131 1.91695 1.91345 1.92127 1.86319 1.94561 1.92268 1.90329 1.92119 1.90327 1.86587 1.94404 1.91908 1.90618 1.92468 1.90419 1.86378 1.94345 1.90536 1.91833 1.90479 1.92557 1.86450 1.93907 1.92557 1.90518 1.92199 1.90508 1.86529 1.92682 1.89625 1.83215 1.94349 1.93892 1.92268 2.15382 1.91408 2.21529 2.10356 2.02854 2.15107 2.22507 2.02510 2.03302 2.15306 2.07682 2.05330 2.11525 2.09233 2.07560 2.12834 2.07571 2.07914 2.09541 2.12179 2.06598 2.07931 2.08771 2.11617 2.01018 2.17824 2.09476 1.94075 1.83359 1.94073 1.91598 1.91537 1.91592 -1.92943 0.20646 2.26293 -0.02932 3.11487 -3.14150 0.00038 -1.07159 3.13997 1.06843 0.96779 -1.14607 3.10212 3.11149 0.99764 -1.03736 -1.09531 3.07402 1.03902 -0.96644 -3.10460 1.13594 -3.13500 1.01003 -1.03262 1.09876 -1.03940 -3.08204 1.11168 -0.99623 3.13686 -3.01843 1.15684 -0.99326 -0.96783 -3.07575 1.05734 -0.97211 -3.11113 1.13233 1.13465 -1.00437 -3.04410 -3.10396 1.04021 -0.99952 0.96849 -1.13579 3.10770 3.10750 1.00322 -1.03647 -1.13391 3.04499 1.00530 0.96343 3.10013 -1.13833 3.09922 -1.04726 0.99746 -1.14218 0.99452 3.03925 -0.96182 -3.10060 1.13999 1.14279 -0.99598 -3.03858 -3.09686 1.04755 -0.99504 -3.14055 -0.00342 0.00375 3.14089 3.13424 -0.00297 -0.00257 -3.13978 0.01314 -3.12558 -3.13285 0.01161 -3.13785 0.00409 0.00091 -3.14033 3.13720 -0.00277 -0.00169 3.14153 0.00041 -3.14124 -3.14153 0.00001 0.00112 -3.13987 3.14108 0.00010 3.14085 -0.00101 -0.00069 3.14063 3.14156 0.00026 -0.00065 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000009 0.004983 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.955865e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 10 11 11 19 20 5 6 10 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 32 33 12 13 34 14 35 15 16 17 36 18 37 19 38 19 39 40 41 42 1.49 1.409 1.2596 1.3978 1.4669 1.5487 1.5524 1.5377 1.1114 1.5471 1.1098 1.1064 1.5481 1.1087 1.1108 1.5472 1.1072 1.1102 1.5473 1.1099 1.1074 1.1075 1.1099 1.1059 1.1046 1.4739 1.3706 1.0942 1.4637 1.1004 1.4299 1.4225 1.3996 1.0951 1.4095 1.0969 1.4222 1.0942 1.4178 1.0939 1.107 1.0995 1.1069 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 19 5 5 5 6 6 10 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 1 1 1 4 4 32 1 1 2 11 11 13 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 3 3 17 3 3 3 40 40 41 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 20 6 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 4 32 33 32 33 33 2 12 12 13 34 34 14 35 35 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 40 41 42 41 42 42 117.3731 117.8062 110.6406 112.1518 108.2448 109.6856 108.0463 107.9372 111.4822 108.9373 109.8324 109.6301 110.0812 106.7554 111.4734 110.1623 109.0498 110.0775 109.0488 106.9079 111.3841 109.9544 109.2165 110.2773 109.1024 106.7866 111.3513 109.1701 109.9111 109.1358 110.3286 106.8272 111.1011 110.3256 109.1599 110.1223 109.1525 106.8735 110.3829 108.6466 104.9785 111.3592 111.0982 110.1612 123.4102 109.6716 126.918 120.5251 116.2297 123.2447 127.4859 116.0315 116.4822 123.3611 118.9924 117.6462 121.1952 119.8812 118.9236 121.9433 118.929 119.1276 120.0577 121.5703 118.372 119.1362 119.6174 121.2464 115.1747 124.8041 120.0212 111.1972 105.0568 111.1941 109.777 109.7438 109.7743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 20 20 19 19 19 6 6 6 10 10 10 21 21 21 5 5 5 10 10 10 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 2 2 11 11 34 34 12 12 35 35 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 11 11 19 19 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 32 33 2 12 17 18 40 41 42 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 32 33 1 32 33 1 32 33 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 13 34 13 34 14 35 14 35 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 3 18 3 18 3 17 3 -110.6695 11.7047 129.5335 -1.6671 178.4791 -180.0128 0.0093 -61.3897 179.9155 61.2255 55.4515 -65.6607 177.7403 178.2717 57.1596 -59.4394 -62.7602 176.1277 59.5287 -55.3745 -177.8825 65.081 -179.6174 57.8746 -59.1619 62.9581 -59.5499 -176.5864 63.6666 -57.1004 179.6998 -172.975 66.258 -56.9419 -55.4823 -176.2493 60.5508 -55.6973 -178.2535 64.8786 65.01 -57.5463 -174.4141 -177.8428 59.601 -57.2669 55.4914 -65.0746 178.0604 178.0481 57.4821 -59.3829 -64.9647 174.4693 57.6043 55.2003 177.6241 -65.2217 177.5706 -60.0055 57.1487 -65.4426 56.9813 174.1355 -55.1102 -177.6517 65.3161 65.4759 -57.0655 -174.0977 -177.4386 60.0199 -57.0123 -179.9284 -0.1748 0.2242 179.9778 179.5929 -0.1773 -0.1428 -179.913 0.7474 -179.0946 -179.4833 0.6747 -179.7872 0.2317 0.0568 -179.9243 179.7507 -0.1578 -0.1004 179.9912 0.0201 -179.9794 -179.9986 0.0019 0.0655 -179.9006 179.9737 0.0077 179.9639 -0.057 -0.0365 179.9425 179.9918 0.015 -0.0427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 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11.149662 12.027244 12.172598 14.549639 2.629097 4.079520 4.223246 2.503730 3.093374 3.841612 2.658631 0.000000 5.968778 6.893233 14.502437 3.520745 3.988562 2.188821 3.514615 1.107445 2.193458 4.710221 6.894827 8.110305 9.222467 10.529938 10.937209 11.607474 12.276971 12.892442 13.199724 15.554518 3.816107 4.222805 5.035788 2.526129 2.499839 4.359368 3.841926 1.780473 0.000000 6.329626 7.013952 13.855705 4.001454 3.517548 3.516599 2.193333 2.190829 1.107459 5.471222 7.002598 8.006586 8.953782 10.128083 10.532856 11.103607 11.776794 12.303368 12.613230 14.842524 4.191791 3.851105 4.357610 4.358113 3.841176 2.537887 2.501925 2.499855 2.535887 0.000000 5.620278 5.838715 13.393869 3.410583 2.834968 2.835838 2.180165 2.180166 1.109944 4.608493 6.095891 7.285350 8.141041 9.436474 10.047078 10.317900 11.353589 11.606017 12.081667 14.296109 4.058357 2.668254 3.841737 3.843709 2.659114 2.502926 3.092364 3.092472 2.502940 1.781018 0.000000 2.120591 2.304300 10.571619 2.196941 2.808308 2.837898 4.240436 4.261116 4.608973 1.105950 2.510572 3.959537 4.931716 6.363030 7.041712 7.350924 8.440203 8.713339 9.195083 11.516428 3.092484 2.564323 3.139797 3.186777 2.605171 4.909274 4.806801 4.826057 4.938041 5.711579 4.531975 0.000000 2.071473 3.616403 10.855367 2.192644 3.524658 2.756499 4.745605 4.207877 5.032988 1.104619 3.205665 4.338710 5.570934 6.855046 7.204735 8.042575 8.575811 9.307044 9.541978 11.954565 2.509215 3.794045 3.818231 2.521595 3.072220 5.655528 4.955126 4.420466 4.873001 6.046763 5.282785 1.812573 0.000000 2.456167 3.364614 6.552730 4.691871 4.788870 6.181724 6.023898 7.183209 7.243382 3.945845 2.189758 1.094151 2.172506 2.871724 2.876258 4.268086 4.236332 5.299483 5.283324 7.732137 4.562991 5.200012 3.942457 6.455977 6.556142 6.407659 5.946042 7.163223 8.197483 8.117556 7.607035 4.424325 4.377800 0.000000 3.985890 2.564228 6.271094 5.935571 5.517645 7.245775 6.859835 8.315240 8.020521 5.049033 2.617210 2.100721 1.100395 2.188535 3.501518 2.656551 4.653557 4.065077 4.882681 6.953673 6.344750 5.310488 4.748865 7.761834 7.153563 6.894676 7.225203 8.672760 9.232588 8.963283 7.971969 4.808787 5.766472 3.105372 0.000000 4.685865 5.241765 4.534561 6.840155 6.783688 8.357136 7.860659 9.255006 9.208557 6.175500 4.246469 2.809027 2.793797 2.191855 1.095080 3.439232 2.154232 3.927601 3.430936 5.849663 6.591497 7.209996 5.807131 8.629111 8.764602 8.087778 7.657586 9.138266 10.303627 9.992165 9.615047 6.625599 6.554109 2.230808 3.875441 0.000000 6.252622 4.917792 4.652835 8.236345 7.686880 9.586158 8.893678 10.580289 10.155829 7.408396 4.945735 4.051805 2.681683 2.176235 3.435772 1.096871 3.912500 2.166783 3.429511 4.959849 8.563242 7.487358 6.814822 10.124221 9.497894 8.758791 9.196799 10.899724 11.523707 11.026325 10.099802 7.185265 8.094704 4.755412 2.379536 4.349740 0.000000 7.186010 7.521771 2.554641 9.298654 9.130922 10.829041 10.095922 11.656601 11.517684 8.675603 6.652281 5.180856 4.724853 3.465078 2.181663 3.909457 1.094156 3.439154 2.167614 4.019088 9.003410 9.543281 8.096057 11.112952 11.242239 10.195374 9.829443 11.488850 12.724877 12.230420 11.936832 9.091056 9.042558 4.729863 5.634972 2.502231 5.006300 0.000000 8.284893 7.290340 2.791191 10.358598 9.810241 11.791976 10.909099 12.722787 12.276717 9.582379 7.111029 5.941978 4.656219 3.458591 3.926407 2.169644 3.459298 1.093905 2.194512 2.596138 10.523524 9.743436 8.837569 12.298699 11.810724 10.725251 11.061198 12.923193 13.719297 13.077486 12.318493 9.495917 10.204691 6.321494 4.727415 5.021447 2.484044 4.350451 0.000000 10.073642 9.366679 2.133409 12.284084 11.867287 13.754478 12.961097 14.710741 14.359881 11.455613 9.032403 7.732013 6.582024 5.216336 5.129579 4.231458 4.098922 2.882789 2.778170 1.106954 12.323794 11.903066 10.863226 14.164905 13.857658 12.835956 12.997031 14.811156 15.730106 15.149335 14.486866 11.473252 11.952808 7.879582 6.846539 6.124288 4.756758 4.517400 2.393164 0.000000 10.919177 10.474406 2.049041 13.045673 12.593868 14.565503 13.555384 15.406679 15.020781 12.356215 9.999604 8.610689 7.583719 6.136486 5.711412 5.366410 4.429210 3.965213 3.326162 1.099458 12.957605 12.753015 11.534931 14.985814 14.777773 13.400410 13.464470 15.399978 16.466234 15.727569 15.248854 12.498714 12.859106 8.582779 8.005651 6.583358 6.055202 4.477634 3.690245 1.804926 0.000000 10.061503 9.359212 2.133365 12.063299 11.456675 13.560908 12.388913 14.359298 13.848999 11.436831 9.023030 7.724258 6.578293 5.214112 5.128180 4.229316 4.098254 2.880624 2.776966 1.106946 12.078066 11.524539 10.407869 14.081447 13.696262 12.138325 12.392018 14.438737 15.406050 14.546076 13.997519 11.485922 12.057597 7.869525 6.844974 6.123199 4.754215 4.517680 2.390098 1.810678 1.804889 0.000000 1.0791640 0.0852690 0.0838598 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= 226 226 226 226 226 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 13530 NPrTT= 68382 LenC2= 10354 LenP2D= 32488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.51D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.103195601603 -885.143900097445 -0.040704495842 -885.373925961136 -0.230025863691 -884.385683287941 0.988242673195 -885.390050075501 -1.004366787560 -885.497256866382 -0.107206790881 -885.500224428110 -0.002967561728 -885.500539570788 -0.000315142678 -885.500624397671 -0.000084826884 -885.500640106588 -0.000015708917 -885.500483082006 0.000157024582 -885.500486377633 -0.000003295627 -885.500484932178 0.000001445455 -885.500486836362 -0.000001904184 -885.500486906900 -0.000000070538 -885.500486907861 -0.000000000961 -885.500486908126 -0.000000000265 -885.500486908160 -0.000000000035 -885.500486908160 0.000000000000 -885.500486908 19 8.819366621922e+02 -4.912628814929e+03 1.721038785355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24206845e+00 -3.90746374e-01 -9.22070067e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006993274 -0.002004811 0.021335509 0.011580731 0.019143220 -0.067339368 -0.008059278 -0.003439916 0.007097980 0.003149693 0.005642722 0.001390586 -0.008527079 -0.004326927 -0.005431302 0.000338046 -0.002722339 0.003760844 0.000637036 -0.001350916 -0.007295311 0.007244138 -0.000640882 0.003647931 0.003841415 -0.005564108 -0.002585138 0.001278405 0.000554413 0.008791393 -0.021698665 -0.013951829 0.047576362 0.018975706 0.002138401 0.007490858 -0.021468804 -0.001660811 -0.013922763 0.011399711 0.003891313 -0.005880805 0.004432601 -0.001071426 0.008909295 0.002281070 0.001903140 -0.006303514 0.005035255 0.001043260 0.000306872 -0.004872159 -0.000298230 -0.003212302 0.001555554 -0.001949405 0.009736378 -0.005091588 -0.003963537 0.012229928 0.003393273 0.005514606 -0.000932626 0.002331680 0.001783587 0.001132932 0.003061951 -0.000348305 0.000938960 -0.001079533 0.000546268 0.001980317 0.000863370 0.001868161 -0.001919520 0.000203451 -0.000305452 -0.001457519 -0.000948738 -0.001114416 0.001977082 -0.002033333 -0.000848784 0.000017309 0.001607955 -0.000194468 0.000732207 0.001135491 -0.001588357 -0.000122646 0.000097182 0.002334055 -0.000319807 0.002228901 -0.000393462 -0.001797734 0.006683158 -0.000473396 -0.001532970 -0.000537793 -0.000244010 0.000970125 0.003507155 0.000365109 0.002183397 0.000138974 -0.000326945 0.001484606 0.001945770 0.001009389 -0.002470350 -0.002409589 -0.001117399 0.002492413 -0.004562731 -0.000058985 -0.004117012 -0.003519839 0.005887702 -0.005696691 -0.005736258 0.000112147 -0.005883848 -0.001409009 -0.003778378 -0.007962054 0.067339368 0.009455733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -885.514968104025 -885.514977667360 -0.000009563335 -885.514977572525 0.000000094835 -885.514977715398 -0.000000142873 -885.514977719377 -0.000000003979 -885.514977721393 -0.000000002016 -885.514977721844 -0.000000000451 -885.514977721820 0.000000000024 -885.514977721842 -0.000000000022 -885.514977722 9 8.810283383627e+02 -4.873254205254e+03 1.701871243111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806770 -18.789056 -18.741898 -10.013118 -9.979029 -9.961362 -9.937036 -9.922950 -9.920720 -9.920622 -9.918738 -9.918522 -9.914970 -9.908600 -9.896018 -9.888287 -9.885841 -9.882705 -9.881854 -9.878639 -0.985626 -0.982474 -0.910961 -0.791293 -0.749755 -0.732640 -0.697562 -0.690763 -0.679324 -0.659577 -0.649061 -0.618115 -0.572565 -0.565589 -0.539792 -0.534177 -0.514378 -0.491979 -0.488719 -0.478152 -0.458586 -0.436680 -0.425110 -0.424181 -0.419093 -0.411622 -0.401273 -0.390714 -0.388101 -0.382901 -0.377731 -0.376706 -0.367625 -0.358035 -0.352672 -0.351606 -0.330490 -0.326136 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2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13241 0.85927 0.94837 0.91087 0.99654 1.23503 1.17967 0.19525 0.45670 0.36823 1.13252 0.85917 0.97376 0.85626 1.27568 1.04181 1.06106 0.43919 0.34093 0.28620 1.13233 0.85935 0.94647 0.90010 0.98271 1.26294 1.18254 0.17398 0.44731 0.37022 1.17433 0.81414 0.72627 0.53772 0.85700 0.87032 0.89128 -0.00065 0.03542 0.07715 1.17429 0.81422 0.72179 0.63765 0.90405 0.88261 0.87398 0.16612 0.11740 0.13314 1.17430 0.81423 0.72129 0.63733 0.85553 0.88245 0.91592 0.08503 0.13969 0.21039 1.17430 0.81424 0.72223 0.62985 0.85639 0.88023 0.91589 0.06629 0.15039 0.19745 1.17431 0.81425 0.72273 0.62931 0.89550 0.87523 0.88016 0.15975 0.12137 0.12858 1.17431 0.81428 0.72369 0.62128 0.87201 0.90255 0.87649 0.10114 0.16241 0.13699 1.17442 0.81405 0.74288 0.66958 0.68655 0.91719 0.97779 0.02963 0.13523 0.22652 1.17463 0.81393 0.80324 0.24247 0.87466 0.77608 0.79542 0.07349 0.14260 0.07935 1.17433 0.81402 0.74829 0.55409 0.88820 0.83059 0.90874 0.06549 0.22774 0.15685 1.17445 0.81392 0.76158 0.54569 0.91201 0.77803 0.89886 0.00959 0.20422 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.282333 -0.266589 -0.257968 0.017017 -0.425245 -0.436165 -0.407276 -0.401192 -0.385163 -0.373853 0.224155 -0.368339 -0.267445 0.502337 -0.350673 -0.394663 -0.362028 -0.364682 0.326236 -0.536767 0.208356 0.198612 0.214541 0.195966 0.194746 0.199513 0.189761 0.193322 0.197434 0.198397 0.190804 0.235534 0.217492 0.248273 0.261270 0.234588 0.235316 0.253527 0.243876 0.225272 0.248950 0.225086 0.00000 -1.12841984e+00 -4.40604180e-01 -1.25503645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8682 -1.1199 -0.3190 3.0955 -80.1917 -124.9712 -117.5995 -1.6423 14.0048 0.1500 27.3958 -17.3838 -10.0121 -1.6423 14.0048 0.1500 -279.6900 8.0804 -3.6467 -10.8938 10.0902 -77.1673 -33.2098 0.7438 4.2236 10.6199 -12832.2323 -897.9805 -637.1938 99.9287 620.7836 -43.6121 -27.8074 16.0548 -53.0916 -2739.8205 -2618.8768 -247.1120 10.5311 26.4736 -2.0011 0 -885.5149777 2.616E-9 2.05E-5 20.3681158,-12.9243941,-7.4437217,-1.2210118,10.4122352,0.111529 C01 [X(C17H22O3)] -1.1284198 -0.4406042 -0.1255036 @ 0.000105324 0.000038035 0.000052606 0.000021660 -0.000007838 0.000028111 -0.000002098 0.000004121 0.000006524 0.000014754 -0.000012986 -0.000024519 0.000008097 0.000002955 0.000004861 -0.000003265 -0.000001788 -0.000011898 -0.000011498 -0.000000303 -0.000012632 0.000009097 -0.000011989 0.000002061 0.000011430 0.000002871 -0.000012294 -0.000079381 -0.000009869 0.000008227 -0.000109727 -0.000004975 -0.000075560 0.000058108 0.000006479 0.000020122 -0.000037142 0.000016035 -0.000000564 0.000014810 0.000007304 0.000001930 0.000006374 -0.000010002 0.000004724 -0.000011792 -0.000003590 0.000011607 -0.000007223 -0.000006791 0.000006192 -0.000015023 0.000000883 0.000005601 0.000015689 0.000011492 -0.000007683 -0.000003403 -0.000000178 -0.000005390 0.000001998 -0.000017756 0.000001737 -0.000005824 0.000005080 -0.000004398 -0.000000197 0.000003372 -0.000004833 0.000004097 -0.000005596 -0.000000662 0.000000608 -0.000005341 0.000013646 0.000000779 0.000004154 -0.000004543 -0.000000192 0.000001266 -0.000014391 0.000000821 -0.000001220 -0.000010593 -0.000003045 -0.000006125 -0.000007448 0.000001846 0.000007268 -0.000009131 -0.000003910 -0.000002206 -0.000002243 -0.000006956 -0.000004572 0.000017357 0.000009295 -0.000011594 0.000009752 0.000004868 -0.000005195 -0.000008084 0.000011320 -0.000002462 0.000004511 -0.000003333 -0.000004746 -0.000003598 -0.000000121 0.000005222 0.000007821 0.000003774 -0.000002458 -0.000005599 0.000001826 0.000008012 0.000008639 0.000001492 -0.000002526 0.000005665 0.000001630 0.000004387 -0.000002154 -0.000005568 0.000013165 0.000006521 252.18009999999987 AuxInfo=1/0/N:20,9,7,8,5,6,15,16,13,17,18,12,10,14,4,19,11,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.1/rA:42OO1OCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s1s2;s11;s12;s13;s14;s14;s15;s16;s3s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000231002 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:20,9,7,8,5,6,15,16,13,17,18,12,10,14,4,19,11,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.1/rA:42OO1OCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s1s2;s11;s12;s13;s14;s14;s15;s16;s3s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14115.inp" -scrdir="/scratch/" chk=000231002-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 000231002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000398 0.000098 0.085398 0.026625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.809976e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.8396334403 244 568 244 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:20,9,7,8,5,6,15,16,13,17,18,12,10,14,4,19,11,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.1/rA:42OO1OCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s1s2;s11;s12;s13;s14;s14;s15;s16;s3s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350808 0.000000 8.918893 8.637274 0.000000 2.486098 3.783707 11.061330 0.000000 3.033801 3.606534 10.682000 1.548745 0.000000 3.846271 4.877396 12.585751 1.552370 2.550189 0.000000 4.454638 5.111908 11.676666 2.558697 1.547070 2.983259 0.000000 5.045009 6.077070 13.442506 2.562444 2.984234 1.548139 2.551837 0.000000 5.335121 5.968854 13.126968 2.997673 2.555941 2.556416 1.547215 1.547326 0.000000 1.489983 2.801037 10.372233 1.537733 2.561097 2.526406 3.932342 3.911244 4.416425 0.000000 1.408968 1.259617 8.064355 3.473254 3.499543 4.804132 4.989952 5.979421 5.993671 2.477038 0.000000 2.357053 2.447317 6.642225 4.609685 4.534940 6.058898 5.884067 7.127073 7.076283 3.749330 1.473898 0.000000 3.644062 2.931784 5.710400 5.786281 5.486869 7.204659 6.797836 8.248875 8.038990 4.930296 2.470390 1.370553 0.000000 4.898457 4.393571 4.246791 7.070207 6.737635 8.539680 7.941672 9.520497 9.272576 6.275588 3.869061 2.542134 1.463689 0.000000 5.269593 5.356119 3.676843 7.455834 7.250844 8.973207 8.358675 9.892168 9.734030 6.741910 4.556124 3.085993 2.547365 1.429946 0.000000 6.121264 5.188996 3.752392 8.216926 7.747281 9.645383 8.927539 10.618667 10.256202 7.413403 4.943683 3.789482 2.486783 1.422463 2.440448 0.000000 6.657050 6.706716 2.380678 8.815618 8.569047 10.342884 9.605377 11.218767 11.021020 8.134395 5.950311 4.483064 3.823032 2.465150 1.399627 2.815630 0.000000 7.366005 6.585266 2.495293 9.483569 9.006790 10.946220 10.117909 11.879335 11.498328 8.714443 6.266379 5.009484 3.796455 2.476229 2.832600 1.409511 2.459755 0.000000 7.594141 7.240320 1.397815 9.748757 9.372236 11.260809 10.424124 12.152482 11.847817 9.030609 6.689899 5.286691 4.315491 2.852602 2.444468 2.437822 1.422151 1.417824 0.000000 10.008709 9.449116 1.466909 12.135556 11.663281 13.640949 12.663045 14.507226 14.109629 11.422671 9.029825 7.674297 6.587370 5.161304 4.895882 4.302618 3.728324 2.894430 2.453308 0.000000 2.673950 4.469675 10.945047 1.111357 2.170591 2.171145 2.804117 2.806443 3.370366 2.156935 3.868731 4.738303 6.007307 7.158667 7.330982 8.403601 8.642037 9.585775 9.690148 12.105523 0.000000 3.386697 3.237029 10.894173 2.178498 1.109793 2.826286 2.186014 3.397249 2.840126 2.775354 3.527279 4.720116 5.500887 6.834322 7.545928 7.703645 8.876690 9.023098 9.548559 11.774065 3.085486 0.000000 2.689835 3.259265 9.628272 2.187558 1.106394 3.510361 2.189279 3.988191 3.514684 2.806058 2.943840 3.713672 4.615526 5.776338 6.246648 6.800921 7.535338 8.014857 8.336925 10.619153 2.499068 1.778680 0.000000 4.099863 5.390003 12.977558 2.196727 3.514441 1.108722 3.990825 2.191914 3.517319 2.755309 5.214532 6.434033 7.653014 8.967931 9.316344 10.132687 10.683224 11.418059 11.666566 14.081664 2.505605 3.836041 4.356650 0.000000 4.162696 4.660762 12.837646 2.183854 2.824250 1.110755 3.390863 2.180131 2.831847 2.749397 4.873100 6.254125 7.278277 8.682367 9.276621 9.680794 10.664924 11.031899 11.478286 13.810219 3.088334 2.646659 3.832604 1.783081 0.000000 5.104878 5.393514 11.600491 3.516966 2.188273 3.988140 1.107225 3.514066 2.192540 4.741536 5.386594 6.177970 6.912181 7.987815 8.475314 8.848301 9.661766 10.002612 10.372970 12.504979 3.813526 2.507582 2.525994 5.038582 4.216688 0.000000 4.600122 5.659951 11.564130 2.835789 2.180932 3.395644 1.110159 2.831005 2.179578 4.259889 5.298344 6.004288 6.997574 8.026587 8.255086 9.100450 9.450175 10.211858 10.368864 12.628638 2.625901 3.097631 2.501108 4.225382 4.073660 1.780000 0.000000 5.196886 6.579406 13.414462 2.839770 3.397544 2.181106 2.831718 1.109944 2.179949 4.239945 6.275643 7.273587 8.468577 9.651623 9.864601 10.828695 11.149662 12.027244 12.172597 14.549639 2.629096 4.079520 4.223246 2.503731 3.093374 3.841612 2.658631 0.000000 5.968778 6.893232 14.502437 3.520745 3.988562 2.188820 3.514615 1.107444 2.193458 4.710221 6.894826 8.110304 9.222467 10.529937 10.937208 11.607473 12.276970 12.892441 13.199723 15.554517 3.816106 4.222804 5.035788 2.526129 2.499839 4.359368 3.841927 1.780473 0.000000 6.329627 7.013952 13.855705 4.001453 3.517548 3.516599 2.193332 2.190828 1.107459 5.471223 7.002598 8.006586 8.953783 10.128084 10.532856 11.103607 11.776794 12.303368 12.613230 14.842524 4.191791 3.851106 4.357610 4.358114 3.841176 2.537888 2.501926 2.499855 2.535886 0.000000 5.620278 5.838715 13.393869 3.410583 2.834968 2.835837 2.180165 2.180165 1.109944 4.608493 6.095891 7.285350 8.141041 9.436474 10.047078 10.317900 11.353589 11.606017 12.081667 14.296109 4.058357 2.668255 3.841737 3.843709 2.659113 2.502927 3.092365 3.092471 2.502939 1.781018 0.000000 2.120591 2.304300 10.571619 2.196941 2.808308 2.837897 4.240435 4.261116 4.608972 1.105950 2.510572 3.959537 4.931716 6.363030 7.041712 7.350924 8.440203 8.713339 9.195082 11.516428 3.092484 2.564322 3.139797 3.186776 2.605170 4.909274 4.806801 4.826057 4.938040 5.711579 4.531974 0.000000 2.071472 3.616402 10.855366 2.192644 3.524657 2.756499 4.745604 4.207878 5.032987 1.104618 3.205664 4.338710 5.570934 6.855045 7.204734 8.042575 8.575810 9.307043 9.541977 11.954564 2.509215 3.794044 3.818230 2.521594 3.072220 5.655527 4.955126 4.420466 4.873001 6.046763 5.282784 1.812573 0.000000 2.456166 3.364614 6.552730 4.691871 4.788870 6.181724 6.023898 7.183209 7.243382 3.945845 2.189759 1.094151 2.172506 2.871724 2.876258 4.268086 4.236332 5.299483 5.283324 7.732137 4.562991 5.200011 3.942457 6.455976 6.556141 6.407659 5.946041 7.163222 8.197482 8.117556 7.607035 4.424325 4.377799 0.000000 3.985890 2.564228 6.271094 5.935571 5.517645 7.245775 6.859836 8.315240 8.020522 5.049032 2.617210 2.100721 1.100394 2.188534 3.501517 2.656551 4.653557 4.065076 4.882680 6.953673 6.344751 5.310488 4.748865 7.761834 7.153563 6.894677 7.225203 8.672760 9.232588 8.963283 7.971970 4.808787 5.766471 3.105371 0.000000 4.685865 5.241766 4.534561 6.840155 6.783688 8.357136 7.860659 9.255007 9.208557 6.175499 4.246470 2.809027 2.793797 2.191855 1.095080 3.439232 2.154232 3.927601 3.430935 5.849663 6.591498 7.209996 5.807131 8.629110 8.764602 8.087778 7.657586 9.138266 10.303627 9.992166 9.615048 6.625599 6.554109 2.230808 3.875440 0.000000 6.252622 4.917792 4.652835 8.236345 7.686880 9.586158 8.893679 10.580289 10.155830 7.408395 4.945735 4.051805 2.681683 2.176235 3.435773 1.096871 3.912501 2.166783 3.429511 4.959849 8.563242 7.487358 6.814822 10.124221 9.497893 8.758791 9.196799 10.899724 11.523706 11.026325 10.099803 7.185265 8.094704 4.755413 2.379536 4.349741 0.000000 7.186010 7.521771 2.554640 9.298654 9.130922 10.829042 10.095922 11.656601 11.517684 8.675603 6.652282 5.180856 4.724853 3.465078 2.181664 3.909457 1.094156 3.439154 2.167613 4.019087 9.003410 9.543280 8.096058 11.112952 11.242239 10.195374 9.829443 11.488850 12.724877 12.230421 11.936832 9.091056 9.042558 4.729864 5.634972 2.502232 5.006300 0.000000 8.284893 7.290341 2.791190 10.358598 9.810241 11.791976 10.909099 12.722788 12.276717 9.582379 7.111029 5.941978 4.656218 3.458591 3.926408 2.169644 3.459297 1.093905 2.194512 2.596138 10.523524 9.743436 8.837569 12.298699 11.810724 10.725250 11.061198 12.923193 13.719297 13.077486 12.318493 9.495917 10.204690 6.321494 4.727415 5.021447 2.484045 4.350451 0.000000 10.073642 9.366678 2.133408 12.284084 11.867287 13.754478 12.961097 14.710741 14.359881 11.455612 9.032403 7.732013 6.582023 5.216336 5.129579 4.231458 4.098921 2.882789 2.778170 1.106953 12.323793 11.903065 10.863225 14.164904 13.857657 12.835955 12.997030 14.811156 15.730105 15.149335 14.486866 11.473251 11.952807 7.879582 6.846539 6.124287 4.756758 4.517399 2.393164 0.000000 10.919177 10.474406 2.049040 13.045673 12.593868 14.565503 13.555384 15.406679 15.020781 12.356215 9.999604 8.610688 7.583718 6.136486 5.711412 5.366410 4.429210 3.965213 3.326163 1.099458 12.957606 12.753015 11.534931 14.985814 14.777772 13.400410 13.464470 15.399978 16.466233 15.727569 15.248854 12.498714 12.859105 8.582779 8.005650 6.583357 6.055202 4.477633 3.690244 1.804925 0.000000 10.061503 9.359212 2.133364 12.063299 11.456676 13.560908 12.388913 14.359299 13.849000 11.436831 9.023031 7.724259 6.578293 5.214113 5.128180 4.229316 4.098254 2.880625 2.776966 1.106946 12.078067 11.524539 10.407869 14.081447 13.696262 12.138326 12.392018 14.438737 15.406049 14.546077 13.997519 11.485923 12.057597 7.869526 6.844974 6.123199 4.754216 4.517679 2.390099 1.810677 1.804888 0.000000 C17H22O3 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 0 252.18009999999987 AuxInfo=1/0/N:20,9,7,8,5,6,15,16,13,17,18,12,10,14,4,19,11,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.1/rA:42OO1OCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s1s2;s11;s12;s13;s14;s14;s15;s16;s3s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0791640 0.0852690 0.0838598 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= 13530 NPrTT= 68382 LenC2= 10354 LenP2D= 32488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.51D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.131517222947 -885.256381930708 -0.124864707761 -885.319640346502 -0.063258415794 -884.678542881899 0.641097464603 -885.456126600802 -0.777583718903 -885.486018784246 -0.029892183445 -885.514187788673 -0.028169004427 -885.514714703576 -0.000526914902 -885.514790358846 -0.000075655271 -885.514812100785 -0.000021741938 -885.514849023541 -0.000036922756 -885.514851291787 -0.000002268246 -885.514850223407 0.000001068380 -885.514851774815 -0.000001551408 -885.514851831612 -0.000000056797 -885.514851832812 -0.000000001200 -885.514851832933 -0.000000000121 -885.514851832977 -0.000000000044 -885.514851833 18 8.810287717938e+02 -4.873254210187e+03 1.701870953120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.00D+03 2.82D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.95D+02 4.26D+00. 126 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 9.62D-01 9.89D-02. 126 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.92D-04 2.11D-03. 70 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 4.37D-08 1.60D-05. 5 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.21D-12 1.86D-07. 1 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.50D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 580 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.522 -34.820 134.428 -9.924 -8.034 165.336 618.897 -89.429 214.883 -18.071 -37.017 349.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3521.700S Wed Jan 3 22:32:23 2018 -18.80678 -18.78905 -18.74191 -10.01312 -9.97904 -9.96137 -9.93703 -9.92297 -9.92073 -9.92064 -9.91875 -9.91853 -9.91499 -9.90860 -9.89600 -9.88827 -9.88583 -9.88269 -9.88184 -9.87862 -0.98563 -0.98248 -0.91096 -0.79130 -0.74974 -0.73264 -0.69757 -0.69077 -0.67933 -0.65957 -0.64907 -0.61812 -0.57257 -0.56559 -0.53979 -0.53418 -0.51438 -0.49198 -0.48872 -0.47815 -0.45859 -0.43668 -0.42511 -0.42419 -0.41906 -0.41163 -0.40127 -0.39072 -0.38811 -0.38290 -0.37774 -0.37671 -0.36762 -0.35804 -0.35268 -0.35162 -0.33050 -0.32615 -0.32302 -0.31578 -0.31315 -0.30427 -0.29634 -0.29061 -0.29034 -0.27594 -0.26730 -0.26101 -0.25046 -0.24906 -0.23943 -0.23349 -0.21649 -0.19452 -0.09242 -0.04920 -0.01563 0.03279 0.04187 0.06483 0.08137 0.08524 0.09454 0.10007 0.10442 0.10556 0.10900 0.11592 0.12221 0.12556 0.13651 0.14032 0.14343 0.14823 0.15174 0.15397 0.15897 0.16688 0.17220 0.17728 0.18531 0.18668 0.18950 0.19676 0.19905 0.20083 0.20799 0.21202 0.21712 0.22135 0.22271 0.22298 0.23514 0.24158 0.24408 0.25351 0.26324 0.26479 0.27022 0.28126 0.28561 0.28626 0.28922 0.29452 0.30782 0.31268 0.31389 0.31708 0.32820 0.33196 0.33509 0.34396 0.34690 0.35701 0.35950 0.36524 0.36985 0.37787 0.38182 0.38346 0.38754 0.39452 0.39661 0.40676 0.41457 0.42670 0.42945 0.43431 0.44073 0.44616 0.45340 0.46067 0.46647 0.47394 0.48716 0.49411 0.49950 0.50278 0.51096 0.52486 0.53208 0.53335 0.55927 0.59293 0.60274 0.61739 0.63371 0.65310 0.66337 0.70523 0.71272 0.72196 0.73923 0.74864 0.76624 0.76985 0.77105 0.78456 0.81651 0.83651 0.85079 0.85634 0.86955 0.89622 0.92372 0.92920 0.94009 0.95266 0.96619 0.97237 0.97576 0.98654 1.00277 1.01774 1.02349 1.03538 1.03566 1.05486 1.06515 1.07814 1.08097 1.10999 1.11877 1.13207 1.15381 1.15507 1.15954 1.18023 1.18678 1.20547 1.22688 1.22879 1.26404 1.29885 1.33111 1.33774 1.36687 1.43398 1.44508 1.46856 1.47448 1.71392 1.76946 1.78875 22.26320 22.43458 22.46769 22.50105 22.50569 22.56140 22.56983 22.58032 22.60917 22.63695 22.65391 22.67480 22.68803 22.69636 22.71713 22.74422 22.77701 41.54189 41.54374 41.57158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.282345 -0.266547 -0.257984 0.017196 -0.425175 -0.436139 -0.407357 -0.401118 -0.385004 -0.373702 0.224074 -0.368389 -0.267363 0.502238 -0.350665 -0.394672 -0.361985 -0.364718 0.326392 -0.536774 0.208272 0.198533 0.214520 0.195953 0.194694 0.199508 0.189721 0.193238 0.197404 0.198388 0.190732 0.235521 0.217464 0.248304 0.261220 0.234599 0.235307 0.253525 0.243837 0.225261 0.248957 0.225080 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.282345 -0.266547 -0.257984 0.225468 -0.012122 -0.045492 -0.018128 -0.010476 0.004116 0.079283 0.224074 -0.120085 -0.006143 0.502238 -0.116066 -0.159365 -0.108461 -0.120881 0.326392 0.162524 0.00000 -1.13261346e+00 4.48911464e-01 9.70794848e-05 3.79521550e+02 -3.48202286e+01 1.34428409e+02 -9.92433359e+00 -8.03383046e+00 1.65336166e+02 -15.6933 -3.2406 -0.0008 0.0005 0.0011 10.0077 18.5390 25.5749 31.8511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.4455 25.1084 31.0126 40.7951 65.3832 66.5825 109.1008 129.1707 149.0831 175.1727 191.9922 197.1898 218.3316 226.2884 245.5274 263.9324 286.9042 323.2951 374.6040 377.9020 415.9940 420.3409 428.4317 432.3599 446.5049 516.1255 525.0866 538.6453 540.9225 632.2422 667.6618 670.0069 738.2067 740.8102 774.2638 784.2371 813.3556 819.1105 837.7134 837.9270 850.2660 884.7085 885.4329 897.3243 921.9420 946.9295 949.7261 961.9421 970.0395 983.2786 984.8680 999.7783 1009.2229 1049.0022 1057.3977 1080.7585 1102.8490 1110.7856 1111.4135 1114.2607 1117.5582 1155.0741 1157.1606 1179.2655 1185.9232 1215.9810 1224.2088 1243.2776 1249.6657 1258.4513 1271.7840 1283.9645 1294.2109 1307.1611 1316.0896 1317.8165 1334.4153 1337.3286 1340.8571 1345.1474 1361.9500 1365.3284 1383.5405 1432.8120 1436.3661 1456.4587 1459.9193 1462.2358 1462.4403 1467.7002 1469.0187 1471.9104 1475.9574 1503.0978 1569.8033 1601.1317 1624.8069 1642.6372 2954.7373 2961.3085 2964.6193 2964.9608 2965.2360 2966.0490 2973.7796 3005.0285 3016.0999 3026.0382 3028.4811 3035.9316 3044.5315 3055.8885 3077.6104 3097.5543 3128.1827 3130.8874 3142.8892 3159.1068 3162.1576 3170.9434 4.8201 4.1562 2.9380 4.5548 6.3174 4.4108 3.9280 3.1368 3.5964 4.3391 3.2445 2.1832 2.0051 3.5108 1.4723 4.0022 3.2840 1.9452 3.8032 3.8290 2.0367 2.8879 2.8679 4.0125 3.2526 2.4102 2.7988 4.8906 2.3281 6.9868 5.1242 5.3968 5.2435 3.8566 2.3280 1.5385 1.3157 5.6873 1.5978 1.9447 1.8734 2.3837 2.0733 1.7136 2.3505 1.3722 2.0411 2.4057 1.3603 3.5644 5.5439 2.6340 1.1957 1.8106 1.1268 1.4815 2.3455 1.6881 1.3075 2.3043 2.4596 2.4269 1.3372 1.2431 1.4939 1.5889 1.2914 2.9553 1.2001 1.2638 1.2837 1.2039 1.5349 1.9856 1.3128 1.3850 1.3694 1.4512 1.4567 1.4774 1.4070 1.5469 3.7760 3.1586 1.2646 1.0927 1.0893 1.0931 1.0916 1.0499 1.0818 1.0765 1.0957 2.5260 6.8416 8.8086 6.9110 5.6902 1.0640 1.0744 1.0628 1.0594 1.0330 1.0675 1.0660 1.0565 1.0989 1.0964 1.0991 1.1012 1.1026 1.1042 1.1080 1.0897 1.0901 1.0989 1.0884 1.0913 1.0946 1.0966 0.0002 0.0015 0.0017 0.0045 0.0159 0.0115 0.0275 0.0308 0.0471 0.0784 0.0705 0.0500 0.0563 0.1059 0.0523 0.1643 0.1593 0.1198 0.3144 0.3222 0.2077 0.3006 0.3102 0.4419 0.3821 0.3783 0.4547 0.8360 0.4014 1.6455 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