Gaussian 09 GINC-KIMIK2064 CBGUSER 000097714 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.21339999999987 0 1 AuxInfo=1/0/N:21,7,20,19,5,6,18,16,17,13,11,15,14,10,2,8,3,4,12,9,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:37OC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s3s10;s9;s8;s12;s12;s10;s13s14;s15s16;s14;s15;s19s20;s4;s5;s5;s6;s6;s7;s7;s11;s13;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22440.inp" -scrdir="/scratch/" chk=000097714.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000097714 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 4 34 3 5 8 4 11 6 22 7 23 24 7 25 26 27 28 9 13 10 12 11 16 29 14 15 17 30 17 19 18 20 18 31 32 33 21 35 21 36 37 1.4269 0.9726 1.4123 1.5193 1.4286 1.5157 1.4028 1.5266 1.0974 1.5263 1.096 1.0973 1.5156 1.0967 1.0983 1.0974 1.0957 1.4186 1.4118 1.4118 1.4225 1.3982 1.4014 1.0896 1.4121 1.4159 1.397 1.0877 1.3956 1.4028 1.3983 1.4027 1.3939 1.0883 1.0881 1.088 1.3926 1.088 1.3926 1.0881 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 4 1 1 1 3 3 6 2 2 2 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 2 2 9 8 8 10 9 9 11 3 3 10 9 9 14 8 8 17 12 12 17 12 12 18 10 10 18 13 13 14 15 15 16 14 14 21 15 15 21 19 19 20 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 5 8 8 4 11 11 3 6 22 6 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 9 13 13 10 12 12 11 16 16 10 29 29 14 15 15 17 30 30 17 19 19 18 20 20 18 31 31 14 32 32 16 33 33 21 35 35 21 36 36 20 37 37 107.5529 119.7872 120.0101 120.171 121.9988 119.2806 118.6551 110.2248 107.9155 107.8876 113.4108 107.6685 109.6035 114.5014 110.0234 107.9745 106.9506 109.1455 108.0791 110.0519 109.6556 110.4753 110.4598 110.2698 105.8531 110.0991 109.9843 109.6298 109.731 110.3416 107.005 119.2982 123.4963 117.2054 120.1517 120.8191 119.0292 119.5611 119.8285 120.6099 121.5994 119.1224 119.2782 120.1758 120.4122 119.412 122.1173 121.0032 116.8786 119.0241 119.7473 121.2285 119.275 119.6536 121.0714 120.9076 120.5654 118.5268 120.6537 118.6663 120.68 120.546 120.7017 118.7521 120.5629 120.6293 118.8078 120.573 120.6362 118.7907 120.0511 119.9706 119.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 34 34 34 5 5 8 8 3 3 3 8 8 8 3 3 5 5 2 2 2 11 11 11 2 2 4 4 1 1 1 3 3 3 22 22 22 2 2 2 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 13 13 2 2 9 9 8 8 12 12 8 8 10 10 9 9 16 16 9 9 11 11 9 9 15 15 9 9 14 14 8 8 30 30 12 12 19 19 12 12 17 17 12 12 20 20 12 12 18 18 10 10 31 31 14 14 35 35 15 15 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 4 4 4 3 3 3 3 5 5 5 5 5 5 8 8 8 8 4 4 4 4 4 4 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 3 6 22 4 11 4 11 7 23 24 7 23 24 9 13 9 13 1 6 22 1 6 22 10 29 10 29 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 10 12 10 12 17 30 17 30 11 16 11 16 14 15 14 15 3 29 3 29 18 31 18 31 17 19 17 19 18 20 18 20 14 32 14 32 13 32 13 32 21 35 21 35 16 33 16 33 21 36 21 36 15 33 15 33 20 37 20 37 19 37 19 37 176.4994 -59.1599 59.1903 -1.1622 -178.1777 -179.1183 3.8662 16.4299 136.901 -105.3581 -165.6173 -45.1463 72.5947 -2.9451 176.91 179.1067 -1.0382 138.233 17.1187 -104.3222 -44.7335 -165.8478 72.7113 -2.4893 177.5438 -179.605 0.4281 -170.097 68.2011 -48.0946 -47.693 -169.3948 74.3094 72.6574 -49.0445 -165.3402 -47.202 73.8359 -168.7704 -169.3621 -48.3242 69.0695 73.9435 -165.0185 -47.6249 63.1226 -58.067 -175.7338 -175.6554 63.155 -54.5119 -59.0017 179.8088 62.1419 0.6019 -179.3272 -179.2622 0.8087 179.5029 -0.8626 -0.6392 178.9953 0.7929 -179.4855 -179.2767 0.4449 -0.4581 179.5744 179.612 -0.3555 0.1514 -179.8818 -179.568 0.3988 -0.229 179.9181 179.4896 -0.3633 -0.1002 179.9994 179.8676 -0.0328 0.0452 -179.9743 -179.9225 0.058 0.1017 -179.9208 -179.547 0.4304 0.2784 -179.6986 -179.8228 0.2002 -0.0012 179.98 -179.8993 0.0819 0.1789 -179.9804 -179.8013 0.0394 -0.0498 179.984 179.9304 -0.0359 -0.0886 -179.9324 179.7673 -0.0765 0.0101 -179.9959 -179.9714 0.0226 0.0157 -179.9784 179.9825 -0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11223 LenP2D= 36934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.48D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00679 0.01048 0.01219 0.01258 0.01549 0.01841 0.01859 0.01892 0.01944 0.01971 0.02019 0.02029 0.02032 0.02049 0.02067 0.02088 0.02109 0.02115 0.02116 0.02124 0.02125 0.02139 0.02144 0.02154 0.02186 0.02868 0.03105 0.04293 0.04725 0.05026 0.05345 0.05829 0.06173 0.07403 0.07750 0.08113 0.08243 0.09582 0.09939 0.12089 0.14249 0.15250 0.15994 0.16000 0.16000 0.16000 0.16001 0.16009 0.16134 0.16638 0.19200 0.19666 0.22145 0.22430 0.22696 0.23500 0.23597 0.23792 0.24587 0.24724 0.24945 0.24999 0.25068 0.28126 0.29200 0.29549 0.30443 0.32194 0.33120 0.33848 0.33914 0.33985 0.34055 0.34108 0.34154 0.34366 0.34910 0.35014 0.35034 0.35040 0.35048 0.35103 0.35192 0.35344 0.36706 0.37473 0.38585 0.39990 0.40729 0.41737 0.42385 0.42889 0.43766 0.44203 0.44510 0.44875 0.45088 0.45305 0.45485 0.45561 0.46104 0.46631 0.47939 0.53272 RFO step: Lambda=-1.40254642D-07. 1 2 0.00039845 0.00000031 0.00000078 0.00000072 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.79640 1.87240 2.69016 2.88886 2.71063 2.88485 2.66948 2.90578 2.10857 2.92052 2.09195 2.09859 2.91393 2.09440 2.09219 2.09584 2.08913 2.72743 2.74133 2.72392 2.71801 2.67331 2.73596 2.06800 2.72492 2.72898 2.61558 2.06732 2.73082 2.68676 2.73674 2.68543 2.61232 2.07158 2.07245 2.07183 2.66564 2.07173 2.66834 2.07196 2.07022 1.88894 2.11497 2.07892 2.08890 2.11474 2.10385 2.06443 1.87355 1.95651 1.89476 1.95911 1.89317 1.88503 1.99215 1.91947 1.89352 1.90270 1.90223 1.84820 1.89788 1.92012 1.90447 1.93243 1.92872 1.88012 1.93302 1.91605 1.91343 1.90410 1.93220 1.86374 2.09752 2.13304 2.05260 2.08806 2.10725 2.08786 2.07575 2.07943 2.12800 2.12220 2.06724 2.09343 2.09766 2.09828 2.08724 2.12536 2.08092 2.07689 2.06450 2.08488 2.13381 2.07400 2.07992 2.12926 2.11510 2.06366 2.10442 2.11894 2.09772 2.06653 2.11168 2.06680 2.10471 2.10396 2.08110 2.09813 2.10811 2.07963 2.09544 2.10225 2.09099 2.08994 3.09560 -1.02847 1.05241 -0.04291 3.11807 3.12889 0.00669 0.20648 2.35113 -1.91807 -2.96550 -0.82085 1.19314 -0.01282 3.12231 -3.12466 0.01047 2.57590 0.41839 -1.66306 -0.58465 -2.74217 1.45957 0.00225 -3.11225 -3.12050 0.04818 -3.04873 1.11539 -0.94375 -0.93834 -3.05740 1.16665 1.14786 -0.97120 -3.03034 -0.74038 1.36340 -2.87762 -2.89412 -0.79034 1.25183 1.37936 -2.80005 -0.75788 1.11548 -0.99539 -3.04144 -3.05619 1.11612 -0.92993 -0.97448 -3.08535 1.15178 0.01017 -3.13746 -3.12525 0.01030 3.13764 -0.00954 -0.01027 3.12574 -0.00128 3.13760 -3.13690 0.00198 -0.00278 -3.14130 3.13278 -0.00575 -0.00495 3.10916 3.13944 -0.02964 0.00321 -3.13807 -3.14118 0.00072 -0.00515 3.14004 3.13339 -0.00460 0.00444 -3.13992 -3.13411 0.00472 0.00248 -3.14090 -3.13354 0.00627 0.00537 -3.13447 -3.13993 0.00342 0.00136 -3.14146 -3.13649 0.00388 0.00074 3.13956 -3.13801 0.00081 -0.00162 3.14135 3.13712 -0.00309 -0.00458 3.13984 3.13669 -0.00207 0.00180 -3.14144 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0.00030 0.00009 -0.00008 -0.00029 0.00007 0.00002 0.00007 0.00033 0.00028 0.00033 0.00039 0.00013 0.00013 -0.00013 -0.00023 -0.00025 -0.00028 -0.00009 -0.00011 -0.00014 -0.00014 -0.00017 -0.00020 0.00020 0.00025 0.00023 0.00022 0.00026 0.00024 0.00022 0.00026 0.00025 -0.00002 -0.00007 0.00000 -0.00002 -0.00007 0.00001 0.00007 0.00002 0.00009 -0.00011 -0.00015 0.00009 0.00005 0.00023 -0.00007 0.00002 -0.00027 0.00005 0.00010 0.00009 0.00014 -0.00007 -0.00006 -0.00011 -0.00010 -0.00019 0.00007 -0.00024 0.00003 -0.00008 -0.00010 -0.00003 -0.00006 0.00002 0.00009 0.00001 0.00009 0.00000 0.00000 0.00001 0.00000 -0.00008 -0.00013 0.00022 0.00017 0.00005 0.00011 -0.00003 0.00003 -0.00011 -0.00009 -0.00003 -0.00001 0.00006 0.00001 0.00006 0.00002 -0.00007 0.00002 -0.00008 0.00001 -0.00002 0.00003 0.00001 0.00006 0.00004 0.00003 0.00002 0.00001 0.00005 0.00007 -0.00004 -0.00003 -0.00065 0.00005 -0.00009 0.00004 0.00005 0.00027 -0.00002 0.00017 0.00017 0.00021 0.00003 0.00002 -0.00023 0.00010 0.00004 -0.00001 0.00003 0.00016 -0.00004 0.00015 0.00000 0.00008 -0.00004 -0.00001 0.00016 0.00016 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00004 0.00002 0.00003 0.00004 0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00003 0.00031 0.00010 0.00004 -0.00013 -0.00002 0.00000 0.00003 0.00023 0.00010 0.00018 -0.00007 -0.00010 -0.00033 0.00009 -0.00016 0.00006 0.00005 0.00005 -0.00011 0.00016 -0.00020 -0.00013 -0.00009 0.00016 0.00009 0.00024 -0.00003 -0.00008 0.00004 -0.00023 0.00005 0.00001 0.00006 -0.00007 -0.00007 0.00001 0.00006 -0.00003 -0.00010 0.00013 0.00006 0.00013 -0.00019 0.00003 -0.00001 -0.00002 0.00005 0.00004 -0.00009 -0.00009 -0.00003 0.00012 -0.00008 -0.00004 0.00011 0.00006 0.00005 -0.00010 0.00007 -0.00006 -0.00001 0.00007 0.00002 -0.00009 0.00001 -0.00009 0.00009 0.00002 -0.00011 0.00009 0.00006 -0.00003 -0.00003 0.00218 0.00231 0.00208 0.00025 0.00022 -0.00014 -0.00017 -0.00081 -0.00080 -0.00099 -0.00042 -0.00041 -0.00059 0.00018 0.00014 -0.00021 -0.00025 0.00034 0.00011 0.00063 0.00038 0.00014 0.00066 0.00011 0.00014 0.00008 0.00011 -0.00033 -0.00020 -0.00012 -0.00001 0.00012 0.00021 -0.00039 -0.00026 -0.00018 0.00089 0.00108 0.00108 0.00099 0.00118 0.00118 0.00107 0.00126 0.00125 -0.00049 -0.00064 -0.00059 -0.00069 -0.00084 -0.00079 -0.00053 -0.00068 -0.00062 -0.00013 -0.00012 -0.00009 -0.00008 0.00014 0.00011 0.00010 0.00007 0.00006 0.00004 0.00005 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00007 -0.00003 -0.00005 -0.00005 -0.00006 -0.00007 -0.00009 0.00006 0.00005 0.00006 0.00005 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00004 -0.00007 -0.00003 -0.00006 -0.00005 -0.00002 -0.00006 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00003 0.00005 0.00004 0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00002 2.79576 1.87245 2.69007 2.88890 2.71068 2.88511 2.66946 2.90595 2.10874 2.92073 2.09199 2.09861 2.91370 2.09451 2.09224 2.09583 2.08917 2.72759 2.74130 2.72406 2.71801 2.67339 2.73592 2.06799 2.72508 2.72914 2.61560 2.06733 2.73080 2.68680 2.73671 2.68547 2.61234 2.07161 2.07249 2.07186 2.66562 2.07174 2.66831 2.07198 2.07025 1.88925 2.11507 2.07896 2.08877 2.11472 2.10385 2.06446 1.87379 1.95660 1.89494 1.95904 1.89307 1.88470 1.99225 1.91931 1.89358 1.90275 1.90228 1.84809 1.89804 1.91992 1.90434 1.93234 1.92888 1.88022 1.93326 1.91602 1.91335 1.90415 1.93197 1.86378 2.09753 2.13310 2.05254 2.08799 2.10726 2.08792 2.07572 2.07933 2.12813 2.12226 2.06738 2.09323 2.09768 2.09827 2.08722 2.12541 2.08096 2.07680 2.06441 2.08485 2.13392 2.07393 2.07988 2.12937 2.11516 2.06371 2.10431 2.11901 2.09766 2.06652 2.11174 2.06682 2.10462 2.10396 2.08101 2.09822 2.10813 2.07952 2.09553 2.10231 2.09096 2.08991 3.09778 -1.02616 1.05449 -0.04266 3.11829 3.12875 0.00652 0.20566 2.35032 -1.91906 -2.96592 -0.82126 1.19255 -0.01264 3.12245 -3.12486 0.01022 2.57625 0.41849 -1.66243 -0.58428 -2.74204 1.46023 0.00236 -3.11211 -3.12042 0.04829 -3.04906 1.11519 -0.94386 -0.93835 -3.05727 1.16685 1.14747 -0.97146 -3.03052 -0.73949 1.36448 -2.87654 -2.89313 -0.78916 1.25301 1.38043 -2.79879 -0.75662 1.11499 -0.99603 -3.04203 -3.05688 1.11529 -0.93071 -0.97501 -3.08603 1.15116 0.01004 -3.13759 -3.12534 0.01022 3.13778 -0.00944 -0.01016 3.12581 -0.00122 3.13764 -3.13685 0.00201 -0.00277 -3.14130 3.13279 -0.00574 -0.00500 3.10908 3.13941 -0.02969 0.00316 -3.13813 -3.14125 0.00064 -0.00509 3.14009 3.13345 -0.00455 0.00441 -3.13993 -3.13414 0.00471 0.00244 -3.14091 -3.13355 0.00629 0.00533 -3.13454 -3.13996 0.00336 0.00130 -3.14148 -3.13655 0.00385 0.00075 3.13955 -3.13801 0.00078 -0.00165 3.14137 3.13711 -0.00306 -0.00456 3.13990 3.13674 -0.00200 0.00181 -3.14142 -3.13858 0.00137 -0.00163 -3.14159 3.13852 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000018 0.002432 0.000398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.113141e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 4 34 3 5 8 4 11 6 22 7 23 24 7 25 26 27 28 9 13 10 12 11 16 29 14 15 17 30 17 19 18 20 18 31 32 33 21 35 21 36 37 1.4798 0.9908 1.4236 1.5287 1.4344 1.5266 1.4126 1.5377 1.1158 1.5455 1.107 1.1105 1.542 1.1083 1.1071 1.1091 1.1055 1.4433 1.4507 1.4414 1.4383 1.4147 1.4478 1.0943 1.442 1.4441 1.3841 1.094 1.4451 1.4218 1.4482 1.4211 1.3824 1.0962 1.0967 1.0964 1.4106 1.0963 1.412 1.0964 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 3 3 5 2 2 4 1 1 1 3 3 6 2 2 2 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 2 2 9 8 8 10 9 9 11 3 3 10 9 9 14 8 8 17 12 12 17 12 12 18 10 10 18 13 13 14 15 15 16 14 14 21 15 15 21 19 19 20 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 5 8 8 4 11 11 3 6 22 6 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 9 13 13 10 12 12 11 16 16 10 29 29 14 15 15 17 30 30 17 19 19 18 20 20 18 31 31 14 32 32 16 33 33 21 35 35 21 36 36 20 37 37 108.2283 121.1787 119.1134 119.6854 121.1659 120.5418 118.2833 107.3468 112.0997 108.5616 112.2488 108.4708 108.0045 114.1419 109.9773 108.4906 109.0169 108.9897 105.8943 108.7406 110.0145 109.1183 110.7201 110.5075 107.7231 110.7539 109.7816 109.6316 109.097 110.707 106.7843 120.1791 122.2145 117.6054 119.6371 120.7366 119.6254 118.9318 119.1424 121.9256 121.593 118.4443 119.9445 120.187 120.2226 119.5901 121.7744 119.2278 118.9971 118.2869 119.4547 122.2581 118.8317 119.1706 121.9975 121.1866 118.2393 120.5742 121.4064 120.1903 118.4032 120.9901 118.4188 120.5909 120.5477 119.2383 120.2139 120.7861 119.1542 120.0597 120.4501 119.805 119.7448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 34 34 34 5 5 8 8 3 3 3 8 8 8 3 3 5 5 2 2 2 11 11 11 2 2 4 4 1 1 1 3 3 3 22 22 22 2 2 2 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 13 13 2 2 9 9 8 8 12 12 8 8 10 10 9 9 16 16 9 9 11 11 9 9 15 15 9 9 14 14 8 8 30 30 12 12 19 19 12 12 17 17 12 12 20 20 12 12 18 18 10 10 31 31 14 14 35 35 15 15 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 4 4 4 3 3 3 3 5 5 5 5 5 5 8 8 8 8 4 4 4 4 4 4 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 3 6 22 4 11 4 11 7 23 24 7 23 24 9 13 9 13 1 6 22 1 6 22 10 29 10 29 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 10 12 10 12 17 30 17 30 11 16 11 16 14 15 14 15 3 29 3 29 18 31 18 31 17 19 17 19 18 20 18 20 14 32 14 32 13 32 13 32 21 35 21 35 16 33 16 33 21 36 21 36 15 33 15 33 20 37 20 37 19 37 19 177.3648 -58.9272 60.2987 -2.4588 178.6523 179.2724 0.3834 11.8304 134.7096 -109.8972 -169.9106 -47.0313 68.3618 -0.7344 178.8949 -179.0295 0.5998 147.5884 23.9717 -95.286 -33.4982 -157.1149 83.6273 0.1292 -178.3188 -178.7913 2.7607 -174.6795 63.9072 -54.0727 -53.7628 -175.1761 66.844 65.7677 -55.6455 -173.6255 -42.4206 78.117 -164.8754 -165.8207 -45.2832 71.7245 79.0316 -160.4308 -43.4232 63.9123 -57.0315 -174.2617 -175.107 63.9492 -53.281 -55.8337 -176.7775 65.9923 0.5825 -179.7635 -179.0636 0.5904 179.7734 -0.5468 -0.5883 179.0916 -0.0732 179.7713 -179.7311 0.1133 -0.1591 -179.9833 179.495 -0.3292 -0.2835 178.1416 179.8765 -1.6983 0.1841 -179.7981 -179.9763 0.0415 -0.2953 179.9108 179.53 -0.2638 0.2542 -179.904 -179.571 0.2707 0.142 -179.9602 -179.5386 0.3592 0.3077 -179.5918 -179.9046 0.1959 0.0777 -179.9924 -179.7076 0.2223 0.0425 179.8836 -179.7945 0.0465 -0.0925 179.9863 179.744 -0.1772 -0.2626 179.8998 179.7192 -0.1183 0.1032 -179.9911 -179.826 0.0797 -0.0956 -180.0013 179.8249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 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4.290901 5.816454 5.067044 6.594686 6.370877 2.504752 1.438310 2.489212 3.773520 0.000000 6.145883 2.525953 3.810195 5.095924 2.966553 5.237293 4.490382 1.450651 2.475451 3.800278 4.289306 2.851059 0.000000 7.426434 4.335402 5.174202 6.676591 5.268470 7.209539 6.726203 2.901028 2.496740 3.810226 4.956766 1.441965 2.467511 0.000000 6.981476 4.993411 5.164901 6.643670 6.362790 7.611829 7.565263 3.823441 2.499051 2.877777 4.292339 1.444115 4.295130 2.494241 0.000000 5.015745 4.324954 3.800433 5.024505 5.853431 6.281681 6.647861 3.811320 2.491279 1.447809 2.502718 2.857525 4.966279 4.299363 2.463724 0.000000 7.279631 3.792278 4.940605 6.331030 4.350334 6.582726 5.872725 2.476837 2.850147 4.291534 5.127273 2.478402 1.384108 1.445087 3.802238 5.154425 0.000000 6.354740 5.168995 4.933647 6.273669 6.663511 7.441216 7.650171 4.309750 2.866615 2.465746 3.762739 2.489963 5.157948 3.809436 1.448222 1.382380 4.968091 0.000000 8.764266 5.757007 6.558153 8.071362 6.658958 8.627982 8.132263 4.322692 3.789586 4.962414 6.220923 2.473248 3.773404 1.421771 2.854254 5.139342 2.510561 4.302283 0.000000 8.395709 6.256938 6.549081 8.042963 7.537878 8.959411 8.825263 4.975666 3.788453 4.298712 5.713165 2.470914 5.134096 2.848827 1.421067 3.768112 4.293543 2.509540 2.449986 0.000000 9.185084 6.572995 7.138959 8.664313 7.662586 9.403093 9.070266 5.173880 4.286381 5.154633 6.532289 2.848072 4.927118 2.459648 2.463194 4.926896 3.795571 3.799289 1.410594 1.412026 0.000000 2.118024 3.112746 2.157513 1.115809 3.463735 2.161044 2.764260 4.368071 4.836202 4.266971 2.979094 6.245614 5.557002 7.111315 7.033662 5.372369 6.776201 6.624473 8.489926 8.424498 9.063143 0.000000 5.281053 2.172282 3.367355 3.887946 1.107014 3.480810 2.174611 2.778164 4.171437 4.902528 4.558959 5.168280 2.756992 5.142143 6.530474 6.323409 4.067763 6.995744 6.468505 7.598375 7.571203 4.119225 0.000000 4.762101 2.155710 3.212354 3.649289 1.110527 2.936677 2.176860 2.899828 4.236876 4.861068 4.427573 5.295067 3.031997 5.356203 6.619888 6.279413 4.345849 7.010996 6.697402 7.726361 7.758641 4.312863 1.769777 0.000000 2.797795 3.979588 3.498333 2.181595 3.508218 1.108311 2.194393 5.407475 6.245903 5.932239 4.667536 7.662077 6.309100 8.302349 8.638408 7.164051 7.665286 8.383266 9.722260 10.004244 10.483724 2.465658 4.337310 3.884896 0.000000 2.707008 3.087928 2.840808 2.169182 2.760186 1.107141 2.190807 4.372603 5.223668 5.068932 4.002585 6.570321 5.223274 7.148835 7.583535 6.338422 6.524048 7.448504 8.540465 8.899609 9.317855 3.076938 3.818457 2.738044 1.789187 0.000000 4.116225 2.986315 3.191921 2.704140 2.186025 2.174114 1.109069 4.249214 5.332072 5.437784 4.509866 6.622910 4.861102 7.010151 7.773785 6.802880 6.202654 7.817447 8.399689 9.034171 9.306069 2.497009 2.419279 3.076588 2.548480 3.098436 0.000000 4.677158 3.506745 3.969742 3.475082 2.181450 2.192126 1.105522 4.727135 5.988780 6.260102 5.381841 7.228753 5.074388 7.439167 8.483843 7.683262 6.442568 8.648745 8.817280 9.698239 9.843136 3.738413 2.585273 2.406054 2.503552 2.580308 1.777732 0.000000 2.377283 3.442196 2.160026 2.685105 4.730899 4.128196 4.915694 3.933352 3.456599 2.178149 1.094337 4.662564 5.383116 5.934935 4.938272 2.741115 6.198190 4.117314 7.134779 6.343205 7.304463 3.028864 5.480296 5.293066 4.790823 4.341119 5.040093 5.963933 0.000000 6.406004 2.761670 4.174776 5.233562 2.588958 5.068798 4.091760 2.202491 3.468533 4.688378 4.939433 3.944954 1.093977 3.451429 5.388971 5.947083 2.140231 6.227211 4.648724 6.197955 5.893592 5.677224 2.154968 2.511956 6.083076 5.058135 4.506767 4.470909 6.015100 0.000000 4.821790 4.946347 4.133416 5.104702 6.454406 6.477642 7.044532 4.680910 3.474193 2.190846 2.724737 3.953583 5.935326 5.395473 3.462423 1.096235 6.219257 2.157393 6.211960 4.663557 5.909301 5.392150 7.013377 6.920304 7.245434 6.562865 7.159562 8.101632 2.505148 6.866112 0.000000 8.254266 4.679143 5.919756 7.247382 4.977757 7.351508 6.503509 3.470554 3.946807 5.388175 6.198877 3.466359 2.155262 2.190599 4.679713 6.221565 1.096693 5.941423 2.735947 4.926070 4.140178 7.680802 4.541086 4.861780 8.413396 7.269280 6.838854 6.936372 7.276866 2.465952 7.295408 0.000000 7.124913 6.240714 5.913569 7.180578 7.744798 8.409231 8.690259 5.406068 3.962874 3.463953 4.657272 3.475584 6.223737 4.683265 2.193319 2.157677 5.938961 1.096364 4.930317 2.733631 4.140083 7.497643 8.084933 8.090985 9.313991 8.410284 8.835035 9.702048 4.830305 7.301114 2.497928 6.860487 0.000000 0.990829 4.490680 3.284557 2.022079 4.879530 2.672063 4.102934 5.708462 5.966147 5.099805 3.704176 7.364633 6.984134 8.377221 7.959994 5.947980 8.168891 7.302790 9.728321 9.376353 10.167429 2.370389 5.826376 5.320764 2.551484 2.957770 4.311686 4.812087 3.248757 7.151975 5.676063 9.116539 8.041164 0.000000 9.589293 6.376052 7.323970 8.807998 7.084345 9.227639 8.597965 4.959737 4.671469 5.936968 7.130126 3.464562 4.119785 2.178533 3.950560 6.209994 2.741430 5.398581 1.096310 3.443366 2.179016 9.226709 6.774959 7.043653 10.321834 9.123020 8.878100 9.183493 8.089602 4.807551 7.289925 2.508655 6.010233 10.536551 0.000000 8.987853 7.165467 7.312073 8.764437 8.506830 9.774603 9.737763 5.949446 4.671854 4.936025 6.333939 3.463009 6.204649 3.945250 2.177083 4.112147 5.389960 2.736017 3.442200 1.096433 2.178754 9.122343 8.610269 8.716890 10.792036 9.715586 9.924536 10.645650 6.822515 7.276789 4.825429 6.006295 2.501325 9.957042 4.347260 0.000000 10.267563 7.652078 8.234464 9.759760 8.703561 10.489253 10.130624 6.243111 5.381892 6.222834 7.610750 3.943583 5.900457 3.449796 3.451881 5.897751 4.681095 4.681340 2.173965 2.174604 1.095511 10.151328 8.568938 8.769106 11.572693 10.389431 10.361836 10.880505 8.356436 6.814638 6.830041 4.841796 4.837037 11.251452 2.506816 2.504757 0.000000 0.7039565 0.2125866 0.1650760 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11197 LenP2D= 36723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.55D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.540347941663 -845.654037597520 -0.113689655857 -845.835701888093 -0.181664290573 -845.839065655418 -0.003363767325 -845.846471889985 -0.007406234568 -845.849691189848 -0.003219299862 -845.849894589828 -0.000203399980 -845.849925884887 -0.000031295058 -845.849929232568 -0.000003347681 -845.850089675220 -0.000160442652 -845.850103466672 -0.000013791453 -845.850102345033 0.000001121640 -845.850103667717 -0.000001322684 -845.850103674849 -0.000000007133 -845.850103675087 -0.000000000237 -845.850103675151 -0.000000000065 -845.850103675174 -0.000000000022 -845.850103675178 -0.000000000004 -845.850103675 18 8.428528940548e+02 -5.082332259010e+03 1.836165894213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. -8.04543909e-01 -4.40149215e-01 -4.13004258e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014361942 0.027078995 0.019338206 -0.006647050 -0.006089145 0.002092015 0.001366526 0.001419504 -0.000918389 0.000279141 -0.018080399 -0.002834305 0.004489464 -0.000403086 -0.003749012 -0.002896967 -0.003313989 -0.004453155 -0.001953730 -0.002922521 0.000353098 -0.015925487 0.009058686 -0.002314493 0.011386058 -0.003188880 0.001149461 -0.017367576 0.000221526 -0.000825393 -0.012400223 0.004268691 -0.000163968 -0.010543887 0.001335353 -0.000224179 0.018490944 -0.027037242 0.001526973 0.017837873 0.001484353 0.000198846 0.014657403 -0.006025688 0.000696067 0.034655192 0.022204065 -0.000782502 -0.037559264 -0.020980933 0.000390197 -0.028582625 0.032198259 -0.002474373 0.011431584 -0.007377526 0.000686523 0.011338775 0.004721889 0.000021726 0.009296273 -0.002130409 0.000324174 -0.002870093 -0.001675572 -0.013064884 0.005795380 -0.006625726 -0.000632506 0.000040490 -0.006096023 0.006262902 -0.007912150 0.002838770 -0.002639514 0.004383722 0.001544869 0.005784259 -0.000149337 0.000877883 -0.007233933 -0.003402611 -0.005960544 0.000349288 -0.002042685 0.003628492 0.001785418 -0.005367816 -0.002213552 -0.000098142 -0.004737691 0.003628917 -0.000183911 0.003856663 -0.003996870 0.000493569 0.005257739 0.002668653 -0.000019325 -0.015122897 0.005771482 0.000914150 -0.000629966 -0.006357181 0.000366920 0.000849875 0.006319245 -0.000327884 0.006337014 -0.000794344 0.000206075 0.037559264 0.010171946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.868193627156 -845.868210920198 -0.000017293042 -845.868210533581 0.000000386617 -845.868211137290 -0.000000603709 -845.868211136717 0.000000000573 -845.868211148428 -0.000000011712 -845.868211149146 -0.000000000718 -845.868211149199 -0.000000000053 -845.868211149177 0.000000000022 -845.868211149 9 8.415058075368e+02 -5.041634063163e+03 1.816655243131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85944 0.94663 0.92078 1.05879 1.10464 1.26741 0.29697 0.38615 0.48503 1.17436 0.81369 0.74549 0.48035 0.91074 0.90320 0.76665 -0.09047 0.04402 0.22034 1.17434 0.81373 0.75004 0.45740 0.89770 0.92568 0.77623 -0.10496 -0.19057 0.22555 1.17443 0.81398 0.73743 0.59712 0.90366 0.76278 0.88284 0.15033 0.06008 0.11925 1.17423 0.81417 0.71972 0.65279 0.86771 0.89235 0.92065 0.08515 0.17673 0.20625 1.17428 0.81420 0.72376 0.62794 0.89811 0.85949 0.90890 0.17870 0.07470 0.18250 1.17428 0.81423 0.71993 0.64121 0.86917 0.88424 0.90637 0.11621 0.12695 0.18810 1.17431 0.81374 0.74665 0.49098 0.92110 0.91199 0.78356 -0.15666 -0.20935 0.21862 1.17429 0.81363 0.74638 0.50292 0.92015 0.92087 0.77806 -0.07002 -0.00760 0.21911 1.17432 0.81376 0.75215 0.44485 0.93107 0.91400 0.77380 -0.15404 -0.38174 0.20918 1.17433 0.81384 0.74604 0.62002 0.92158 0.95129 0.75204 0.17841 0.28344 0.24136 1.17430 0.81364 0.74610 0.51430 0.92046 0.91851 0.77882 -0.04288 -0.03797 0.22085 1.17435 0.81395 0.74764 0.57552 0.93753 0.92251 0.75970 0.12533 0.13859 0.25937 1.17434 0.81380 0.75500 0.43805 0.92712 0.91581 0.76983 -0.11962 -0.37672 0.20487 1.17434 0.81381 0.75497 0.43712 0.92541 0.91580 0.76865 -0.18984 -0.28813 0.20698 1.17437 0.81395 0.74990 0.57162 0.93123 0.92832 0.75509 0.16612 0.16199 0.25099 1.17437 0.81394 0.74861 0.57412 0.93052 0.92595 0.75835 0.19895 0.13448 0.25276 1.17437 0.81397 0.74886 0.57001 0.93792 0.91643 0.76208 0.20089 0.10754 0.25484 1.17437 0.81400 0.75020 0.56443 0.91528 0.93719 0.76254 0.08641 0.21159 0.25710 1.17437 0.81400 0.75026 0.56748 0.91920 0.93310 0.76131 0.09833 0.19460 0.25623 1.17440 0.81413 0.75273 0.53443 0.93998 0.91546 0.75451 0.14818 -0.03570 0.24789 0.51452 0.28569 0.51368 0.26283 0.51076 0.26207 0.51456 0.29139 0.50987 0.26464 0.51339 0.27839 0.51440 0.27106 0.51173 0.20786 0.51927 0.23942 0.51612 0.23974 0.51604 0.25074 0.51582 0.24850 0.49011 0.17160 0.51629 0.24245 0.51609 0.24411 0.51647 0.25854 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.458219 0.031623 0.274855 -0.201906 -0.509761 -0.442577 -0.440689 0.305067 0.002190 0.522653 -0.682348 -0.006116 -0.454490 0.497527 0.480887 -0.503589 -0.512072 -0.486913 -0.473116 -0.468874 -0.246010 0.199790 0.223492 0.227170 0.194051 0.225492 0.208226 0.214541 0.280405 0.241313 0.244139 0.233222 0.235679 0.338297 0.241265 0.239805 0.224991 0.00000 -8.86117089e-01 -4.98530924e-01 -3.14061836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2523 -1.2671 -0.7983 2.7047 -93.9560 -110.3533 -128.8387 1.9002 3.6121 -2.4480 17.0933 0.6961 -17.7894 1.9002 3.6121 -2.4480 -34.5708 1.8810 3.0447 22.0252 15.9453 -5.6832 -4.6838 -1.5412 -1.0476 5.1818 -5391.2381 -1870.9761 -193.3653 -178.3056 12.0384 -24.0862 -15.2695 -21.0915 -2.0718 -1258.8857 -1173.5619 -405.8391 -22.4670 1.5208 1.7519 0 -845.8682111 6.702E-9 4.316E-5 12.708469,0.5175039,-13.2259728,1.4127501,2.68554,-1.8200201 C01 [X(C20H16O1)] -0.8861171 -0.4985309 -0.3140618 @ 0.000038203 -0.000139117 -0.000116532 -0.000020615 0.000052926 0.000020324 0.000091780 -0.000082948 -0.000008590 -0.000058667 0.000194630 0.000146680 0.000033713 -0.000015506 -0.000010349 -0.000004904 -0.000110263 -0.000040185 -0.000040299 0.000068569 0.000006500 -0.000047125 -0.000034168 -0.000010687 0.000086713 -0.000008472 0.000005110 -0.000050161 0.000079025 -0.000008968 -0.000041404 -0.000028084 -0.000012258 -0.000077794 0.000005928 -0.000000275 0.000037453 -0.000001265 0.000001186 0.000054522 -0.000065087 0.000004601 0.000058469 0.000061980 0.000001082 0.000038857 -0.000015111 0.000001658 -0.000046636 0.000020712 0.000002757 -0.000053275 0.000002598 -0.000002861 0.000037930 0.000035156 0.000004071 0.000026173 -0.000030600 0.000000887 -0.000037714 0.000017288 0.000001215 -0.000013754 -0.000016383 -0.000043467 0.000020482 -0.000008793 0.000004667 0.000002732 -0.000021204 0.000004710 -0.000023443 0.000001633 -0.000020617 0.000014790 0.000009474 0.000012805 0.000007089 -0.000015160 -0.000004575 -0.000005636 -0.000007089 0.000018519 0.000013099 0.000000712 0.000007379 0.000003868 -0.000002428 0.000002271 -0.000012204 0.000009585 -0.000005646 0.000018550 -0.000005158 0.000003526 0.000003898 0.000013669 -0.000000674 -0.000049081 -0.000001825 0.000028740 -0.000006480 -0.000003203 0.000003939 -0.000010915 0.000026728 0.000000170 0.000011788 0.000011251 0.000002883 256.21339999999987 AuxInfo=1/0/N:21,7,20,19,5,6,18,16,17,13,11,15,14,10,2,8,3,4,12,9,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:37OC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s3s10;s9;s8;s12;s12;s10;s13s14;s15s16;s14;s15;s19s20;s4;s5;s5;s6;s6;s7;s7;s11;s13;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000097714 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:21,7,20,19,5,6,18,16,17,13,11,15,14,10,2,8,3,4,12,9,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:37OC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s3s10;s9;s8;s12;s12;s10;s13s14;s15s16;s14;s15;s19s20;s4;s5;s5;s6;s6;s7;s7;s11;s13;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23024.inp" -scrdir="/scratch/" chk=000097714-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 000097714 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000043 0.007745 0.001053 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.591682e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.6048425847 242 568 242 72 72 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 37 37 37 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 0 256.21339999999987 AuxInfo=1/0/N:21,7,20,19,5,6,18,16,17,13,11,15,14,10,2,8,3,4,12,9,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:37OC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s3s10;s9;s8;s12;s12;s10;s13s14;s15s16;s14;s15;s19s20;s4;s5;s5;s6;s6;s7;s7;s11;s13;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.701140 0.000000 2.422264 1.423570 0.000000 1.479792 2.570293 1.526595 0.000000 4.317768 1.528718 2.572323 3.005566 0.000000 2.503266 2.904850 2.544116 1.537672 2.540695 0.000000 3.834862 2.580323 2.916722 2.503142 1.545475 1.541983 0.000000 4.825550 1.434404 2.463954 3.876513 2.562500 4.322045 3.904622 0.000000 5.004216 2.494410 2.852626 4.378397 3.891415 5.192458 5.068761 1.443294 0.000000 4.131096 2.877228 2.467913 3.843958 4.405754 4.984621 5.237332 2.493666 1.441434 0.000000 2.750753 2.462902 1.412627 2.523816 3.869631 3.814867 4.325419 2.839561 2.460064 1.414655 0.000000 6.391174 3.812976 4.290901 5.816453 5.067044 6.594686 6.370876 2.504753 1.438310 2.489212 3.773519 0.000000 6.145883 2.525953 3.810195 5.095924 2.966553 5.237294 4.490382 1.450652 2.475451 3.800278 4.289306 2.851059 0.000000 7.426433 4.335402 5.174202 6.676591 5.268470 7.209539 6.726203 2.901029 2.496739 3.810226 4.956766 1.441966 2.467511 0.000000 6.981476 4.993410 5.164901 6.643669 6.362789 7.611829 7.565263 3.823441 2.499050 2.877776 4.292338 1.444115 4.295130 2.494242 0.000000 5.015745 4.324953 3.800433 5.024505 5.853431 6.281681 6.647861 3.811319 2.491278 1.447809 2.502718 2.857524 4.966278 4.299363 2.463723 0.000000 7.279631 3.792278 4.940605 6.331030 4.350334 6.582727 5.872725 2.476838 2.850147 4.291533 5.127274 2.478402 1.384108 1.445087 3.802238 5.154425 0.000000 6.354740 5.168995 4.933648 6.273669 6.663510 7.441216 7.650171 4.309750 2.866614 2.465746 3.762739 2.489963 5.157948 3.809436 1.448221 1.382379 4.968091 0.000000 8.764265 5.757006 6.558153 8.071361 6.658957 8.627982 8.132263 4.322692 3.789585 4.962414 6.220923 2.473248 3.773404 1.421771 2.854254 5.139342 2.510560 4.302284 0.000000 8.395709 6.256937 6.549081 8.042963 7.537877 8.959411 8.825263 4.975666 3.788453 4.298712 5.713165 2.470914 5.134095 2.848826 1.421067 3.768111 4.293543 2.509541 2.449986 0.000000 9.185084 6.572994 7.138959 8.664312 7.662585 9.403093 9.070266 5.173880 4.286380 5.154632 6.532288 2.848072 4.927118 2.459648 2.463194 4.926895 3.795570 3.799289 1.410594 1.412025 0.000000 2.118024 3.112747 2.157513 1.115809 3.463735 2.161044 2.764260 4.368070 4.836202 4.266971 2.979095 6.245613 5.557002 7.111315 7.033662 5.372370 6.776201 6.624473 8.489925 8.424498 9.063142 0.000000 5.281053 2.172282 3.367354 3.887945 1.107015 3.480811 2.174611 2.778164 4.171437 4.902527 4.558960 5.168280 2.756992 5.142143 6.530474 6.323409 4.067763 6.995744 6.468504 7.598375 7.571203 4.119225 0.000000 4.762101 2.155710 3.212354 3.649289 1.110527 2.936679 2.176860 2.899827 4.236876 4.861068 4.427573 5.295067 3.031997 5.356203 6.619887 6.279413 4.345849 7.010996 6.697402 7.726360 7.758641 4.312863 1.769777 0.000000 2.797795 3.979588 3.498332 2.181595 3.508218 1.108310 2.194393 5.407475 6.245903 5.932239 4.667536 7.662076 6.309100 8.302348 8.638407 7.164051 7.665286 8.383266 9.722260 10.004244 10.483723 2.465658 4.337310 3.884896 0.000000 2.707009 3.087929 2.840808 2.169182 2.760186 1.107142 2.190807 4.372602 5.223668 5.068933 4.002586 6.570321 5.223274 7.148835 7.583535 6.338423 6.524048 7.448505 8.540465 8.899609 9.317855 3.076939 3.818457 2.738044 1.789187 0.000000 4.116225 2.986316 3.191921 2.704140 2.186026 2.174113 1.109069 4.249214 5.332072 5.437784 4.509867 6.622910 4.861102 7.010152 7.773786 6.802880 6.202654 7.817447 8.399690 9.034171 9.306068 2.497008 2.419280 3.076589 2.548479 3.098436 0.000000 4.677157 3.506745 3.969741 3.475082 2.181450 2.192126 1.105522 4.727135 5.988780 6.260101 5.381841 7.228753 5.074388 7.439167 8.483843 7.683261 6.442568 8.648745 8.817280 9.698239 9.843135 3.738413 2.585273 2.406055 2.503552 2.580307 1.777732 0.000000 2.377284 3.442195 2.160026 2.685105 4.730899 4.128196 4.915694 3.933351 3.456598 2.178149 1.094336 4.662562 5.383116 5.934934 4.938271 2.741115 6.198190 4.117313 7.134778 6.343205 7.304462 3.028864 5.480295 5.293066 4.790823 4.341120 5.040093 5.963932 0.000000 6.406004 2.761669 4.174776 5.233561 2.588958 5.068799 4.091760 2.202491 3.468533 4.688377 4.939433 3.944953 1.093977 3.451429 5.388971 5.947082 2.140231 6.227210 4.648723 6.197955 5.893591 5.677223 2.154968 2.511955 6.083076 5.058135 4.506768 4.470909 6.015099 0.000000 4.821789 4.946346 4.133416 5.104702 6.454405 6.477642 7.044531 4.680910 3.474193 2.190846 2.724736 3.953582 5.935326 5.395472 3.462423 1.096235 6.219257 2.157393 6.211960 4.663557 5.909300 5.392150 7.013376 6.920304 7.245433 6.562865 7.159562 8.101631 2.505148 6.866111 0.000000 8.254265 4.679142 5.919756 7.247382 4.977756 7.351508 6.503508 3.470554 3.946807 5.388174 6.198877 3.466359 2.155262 2.190599 4.679713 6.221565 1.096693 5.941423 2.735946 4.926070 4.140178 7.680802 4.541085 4.861779 8.413396 7.269280 6.838854 6.936372 7.276864 2.465951 7.295407 0.000000 7.124913 6.240714 5.913570 7.180578 7.744798 8.409231 8.690259 5.406068 3.962874 3.463953 4.657271 3.475584 6.223737 4.683265 2.193318 2.157676 5.938961 1.096364 4.930318 2.733632 4.140083 7.497643 8.084933 8.090985 9.313991 8.410285 8.835035 9.702048 4.830305 7.301114 2.497928 6.860487 0.000000 0.990829 4.490681 3.284557 2.022079 4.879529 2.672062 4.102934 5.708461 5.966147 5.099805 3.704176 7.364633 6.984134 8.377221 7.959994 5.947980 8.168891 7.302789 9.728321 9.376353 10.167428 2.370390 5.826376 5.320764 2.551484 2.957770 4.311685 4.812087 3.248757 7.151974 5.676063 9.116539 8.041163 0.000000 9.589293 6.376052 7.323971 8.807998 7.084345 9.227640 8.597965 4.959738 4.671469 5.936968 7.130127 3.464562 4.119785 2.178533 3.950561 6.209993 2.741430 5.398582 1.096311 3.443365 2.179016 9.226709 6.774959 7.043653 10.321834 9.123020 8.878101 9.183493 8.089602 4.807551 7.289925 2.508655 6.010233 10.536551 0.000000 8.987853 7.165468 7.312074 8.764437 8.506830 9.774604 9.737764 5.949446 4.671854 4.936025 6.333939 3.463009 6.204649 3.945251 2.177084 4.112147 5.389960 2.736018 3.442201 1.096433 2.178754 9.122344 8.610270 8.716890 10.792036 9.715587 9.924537 10.645651 6.822515 7.276789 4.825429 6.006296 2.501326 9.957042 4.347260 0.000000 10.267564 7.652078 8.234465 9.759760 8.703561 10.489254 10.130624 6.243112 5.381892 6.222834 7.610751 3.943584 5.900457 3.449796 3.451882 5.897751 4.681095 4.681340 2.173966 2.174604 1.095512 10.151329 8.568938 8.769106 11.572693 10.389432 10.361836 10.880505 8.356436 6.814638 6.830041 4.841796 4.837038 11.251452 2.506816 2.504758 0.000000 C20H16O 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 0 256.21339999999987 AuxInfo=1/0/N:21,7,20,19,5,6,18,16,17,13,11,15,14,10,2,8,3,4,12,9,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:37OC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s3s10;s9;s8;s12;s12;s10;s13s14;s15s16;s14;s15;s19s20;s4;s5;s5;s6;s6;s7;s7;s11;s13;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7039566 0.2125866 0.1650760 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= 12561 NPrTT= 64750 LenC2= 11197 LenP2D= 36723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.55D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.588087600492 -845.690850373467 -0.102762772975 -845.852550094352 -0.161699720885 -845.859980083441 -0.007429989089 -845.866840934852 -0.006860851411 -845.867927975323 -0.001087040471 -845.867998595446 -0.000070620123 -845.868004554368 -0.000005958922 -845.868007095574 -0.000002541206 -845.868203348829 -0.000196253255 -845.868214775129 -0.000011426301 -845.868212776930 0.000001998199 -845.868215002700 -0.000002225770 -845.868215066709 -0.000000064009 -845.868215068144 -0.000000001435 -845.868215068248 -0.000000000104 -845.868215068285 -0.000000000037 -845.868215068273 0.000000000012 -845.868215068 18 8.415058032305e+02 -5.041634162720e+03 1.816655301837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 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= 810000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.58D+03 3.35D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 4.64D+02 3.75D+00. 111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.97D+00 1.66D-01. 111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.51D-03 2.69D-03. 77 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.65D-07 3.13D-05. 12 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.14D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.20D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 535 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.026 3.497 239.206 5.360 3.206 99.255 854.309 31.537 535.041 19.760 11.293 165.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4994.300S 2017-06-21T22:12:56.000+02:00 -18.75995 -9.95542 -9.91387 -9.91266 -9.91263 -9.91156 -9.91135 -9.91043 -9.90867 -9.90866 -9.90416 -9.90391 -9.90310 -9.90297 -9.90289 -9.90234 -9.90222 -9.90185 -9.90145 -9.89932 -9.89406 -0.92732 -0.80790 -0.77716 -0.75142 -0.74365 -0.71104 -0.69528 -0.67295 -0.67046 -0.65357 -0.62973 -0.58375 -0.56525 -0.56153 -0.54922 -0.54022 -0.51679 -0.47410 -0.46855 -0.46127 -0.45260 -0.44713 -0.43008 -0.41696 -0.40388 -0.40022 -0.38642 -0.38141 -0.37390 -0.36794 -0.36337 -0.35399 -0.34817 -0.34501 -0.34446 -0.33228 -0.32973 -0.31505 -0.31082 -0.30354 -0.29604 -0.29332 -0.28500 -0.27406 -0.26429 -0.25616 -0.23861 -0.22464 -0.22045 -0.20176 -0.17338 -0.08018 -0.05021 -0.03466 -0.01212 0.01248 0.04555 0.06261 0.07639 0.09190 0.09733 0.10920 0.11158 0.11730 0.11874 0.12750 0.13094 0.13382 0.13513 0.14374 0.15194 0.15867 0.16412 0.16801 0.17224 0.18073 0.18479 0.19333 0.19900 0.20367 0.21067 0.21517 0.22468 0.22837 0.23554 0.24283 0.24947 0.25311 0.25787 0.26343 0.26463 0.26867 0.28561 0.28805 0.29168 0.30007 0.30424 0.31508 0.31677 0.32248 0.32730 0.33354 0.33837 0.34098 0.34693 0.35025 0.35488 0.36472 0.36785 0.37087 0.37185 0.37644 0.38574 0.38633 0.39000 0.39273 0.39830 0.40926 0.41226 0.41908 0.42934 0.43507 0.43611 0.44391 0.44648 0.45471 0.45772 0.46115 0.47836 0.48515 0.49418 0.50063 0.50607 0.51999 0.53141 0.54670 0.55496 0.56274 0.57335 0.58030 0.59942 0.61418 0.62727 0.63355 0.63896 0.64936 0.66066 0.66631 0.68058 0.68445 0.70185 0.70918 0.71561 0.73416 0.77354 0.77500 0.78521 0.80360 0.86273 0.87167 0.87508 0.89487 0.91859 0.93063 0.94791 0.95255 0.96140 0.97076 0.97999 0.99632 1.00218 1.00981 1.02006 1.02330 1.02914 1.07013 1.08568 1.09808 1.12988 1.13490 1.14586 1.15964 1.16489 1.17765 1.20432 1.21036 1.22578 1.24320 1.25819 1.27492 1.29375 1.32556 1.36989 1.38549 1.40724 1.42091 1.43708 1.46014 1.50147 1.71950 22.26701 22.48628 22.51847 22.52373 22.55732 22.60526 22.61290 22.61893 22.64958 22.65554 22.67286 22.68367 22.70009 22.73504 22.77234 22.77449 22.78592 22.80640 22.81045 22.85340 41.51514 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.458220 0.031588 0.274889 -0.201909 -0.509751 -0.442573 -0.440683 0.305062 0.002212 0.522636 -0.682353 -0.006096 -0.454489 0.497510 0.480888 -0.503588 -0.512070 -0.486918 -0.473116 -0.468877 -0.246011 0.199790 0.223491 0.227170 0.194051 0.225490 0.208224 0.214538 0.280403 0.241313 0.244138 0.233220 0.235682 0.338297 0.241265 0.239806 0.224991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.119923 0.031588 0.274889 -0.002119 -0.059090 -0.023032 -0.017922 0.305062 0.002212 0.522636 -0.401950 -0.006096 -0.213176 0.497510 0.480888 -0.259451 -0.278849 -0.251237 -0.231851 -0.229071 -0.021019 0.00000 8.86551203e-01 -5.02379867e-01 3.06579515e-01 3.76025529e+02 3.49739028e+00 2.39206240e+02 5.35992413e+00 3.20613392e+00 9.92551338e+01 -6.2183 -3.4962 -0.0004 0.0003 0.0004 9.5246 52.9655 57.6009 114.1063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.9596 57.5829 114.0986 146.1764 174.7882 191.2224 220.2729 255.9894 260.6802 287.1003 294.2995 327.3061 340.4612 390.4991 412.4228 429.5488 452.8065 467.0116 483.6013 507.5714 512.4111 513.5599 525.2591 546.9233 568.9718 579.0540 626.9632 670.8947 695.9443 709.9314 740.2307 757.3399 767.5730 794.7968 816.4709 825.0502 834.9057 859.6144 866.9866 894.7847 908.9752 912.3161 924.0124 933.0000 973.7687 977.4302 983.3679 988.9415 1018.4768 1027.3837 1072.2815 1078.3402 1104.6059 1116.0805 1120.5624 1143.3537 1162.9986 1178.5752 1182.1314 1193.5271 1200.9514 1221.7213 1239.0797 1253.4591 1258.8856 1287.6203 1299.8754 1317.9074 1325.7369 1337.4953 1355.0857 1372.3459 1381.6496 1386.5014 1413.9716 1427.9179 1431.6417 1436.8093 1458.9096 1467.9888 1472.6772 1477.4196 1491.0005 1497.3767 1556.9175 1590.6936 1606.8328 1607.9780 1636.8548 2902.0904 2956.1228 2977.5743 2983.3080 3016.7053 3042.2742 3052.1760 3120.1621 3121.2987 3123.8703 3130.8561 3145.1917 3153.6435 3155.4553 3161.2138 3558.9445 5.0131 4.1677 2.7576 4.8610 4.9030 3.7416 3.9153 2.2047 5.8954 1.3029 2.5708 3.1683 5.0051 3.9158 3.4062 4.5564 4.1889 5.6603 5.6606 3.4440 4.8479 3.7087 4.5671 3.0812 4.8548 3.8857 4.5371 3.4377 3.7509 3.5488 3.3035 3.8260 1.2649 4.8931 4.1800 1.4320 2.3631 2.2718 2.3232 2.3731 1.7002 1.8877 2.4156 1.6635 1.3475 5.4487 1.3906 1.4128 3.1382 4.1079 2.0253 1.9286 2.0130 1.9100 2.1843 1.3670 1.2942 1.2955 1.2811 1.2580 1.7008 1.5387 1.5346 1.3803 1.6273 2.0884 1.2582 1.6437 2.5129 1.6318 1.5556 2.1400 2.5906 2.4380 2.5861 4.9437 5.6707 2.4213 1.4366 2.5796 1.1637 1.1231 6.0022 3.2239 5.2299 7.4472 6.5285 6.7747 7.5241 1.0823 1.0645 1.0635 1.0626 1.0936 1.0994 1.1022 1.0861 1.0859 1.0878 1.0916 1.0983 1.0913 1.0989 1.0944 1.0660 0.0083 0.0081 0.0212 0.0612 0.0883 0.0806 0.1119 0.0851 0.2360 0.0633 0.1312 0.2000 0.3418 0.3518 0.3414 0.4953 0.5060 0.7274 0.7800 0.5228 0.7500 0.5763 0.7424 0.5430 0.9260 0.7676 1.0508 0.9117 1.0704 1.0538 1.0665 1.2929 0.4391 1.8212 1.6417 0.5743 0.9705 0.9891 1.0289 1.1194 0.8277 0.9257 1.2152 0.8532 0.7528 3.0670 0.7923 0.8141 1.9179 2.5546 1.3720 1.3213 1.4471 1.4018 1.6160 1.0529 1.0314 1.0602 1.0548 1.0559 1.4453 1.3531 1.3882 1.2778 1.5195 2.0401 1.2526 1.6821 2.6022 1.7199 1.6830 2.3746 2.9137 2.7614 3.0463 5.9390 6.8479 2.9451 1.8015 3.2753 1.4869 1.4444 7.8617 4.2589 7.4692 11.1024 9.9313 10.3205 11.8775 5.3707 5.4808 5.5555 5.5721 5.8637 5.9954 6.0494 6.2296 6.2334 6.2546 6.3044 6.4011 6.3945 6.4469 6.4437 7.9552 0.3436 1.9980 0.5417 1.0955 3.3787 3.1802 7.2706 0.4350 2.3432 98.2288 26.0844 11.2317 6.7587 8.1685 3.7149 2.4879 0.1457 2.8242 2.9104 1.8850 1.3403 0.3053 0.2414 1.4782 0.2679 5.3943 1.4488 7.7624 1.8131 9.8189 22.5673 10.1583 6.9679 8.1337 0.8533 0.9015 24.2838 31.4949 45.7792 20.7592 19.4098 2.2303 6.2733 25.0367 1.6124 11.7233 3.6353 0.5734 22.7554 44.1336 4.5758 2.3484 4.7643 13.6232 3.8341 1.4922 16.9401 14.7624 17.3720 15.1195 18.3552 3.3863 0.1216 13.1501 1.3647 13.2481 1.7951 0.8814 0.9010 4.8242 4.4173 4.6712 12.3163 8.8164 6.1040 1.8680 0.9970 7.9197 13.1092 2.3866 8.0095 10.7228 9.5483 1.2258 0.7424 5.0871 3.0529 11.4656 0.1128 50.1045 20.0645 27.6392 70.7654 29.4896 69.0391 52.8889 1.5651 0.2399 5.3437 18.5647 32.5557 3.8804 49.3082 23.2674 4.7766 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.09 0.35 0.00 -0.01 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