Gaussian 09 GINC-KIMIK2019 CBGUSER 000167750 EM64L-G09RevD.01 9-Sep-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 272.21279999999985 0 1 AuxInfo=1/0/N:14,19,20,21,15,16,17,22,12,11,13,5,7,8,10,9,4,6,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s10s11;s1s6;s5;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s13;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4551.inp" -scrdir="/scratch/" chk=000167750.chk nprocshared=4 mem=7GB #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 000167750 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 13 37 18 38 4 5 9 6 11 7 14 8 13 8 15 16 10 17 12 18 12 23 24 25 26 27 28 29 19 30 20 31 21 32 22 20 33 34 22 35 36 1.4173 0.9721 1.3674 0.9724 1.4166 1.4186 1.4409 1.4058 1.3975 1.4081 1.5021 1.4013 1.5068 1.4065 1.4057 1.4055 1.4194 1.4178 1.3967 1.4054 1.3908 1.0841 1.0882 1.0928 1.0926 1.0958 1.0959 1.0835 1.3951 1.0792 1.3947 1.0843 1.3976 1.0693 1.3912 1.3909 1.0863 1.0862 1.386 1.0865 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 18 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 9 9 12 4 4 12 10 10 11 1 1 1 6 6 25 5 5 5 27 27 28 7 7 19 8 8 20 9 9 21 2 2 10 15 15 20 16 16 19 17 17 22 18 18 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 38 5 9 9 6 11 11 7 14 14 8 13 13 8 15 15 7 16 16 10 17 17 12 18 18 12 23 23 11 24 24 6 25 26 25 26 26 27 28 29 28 29 29 19 30 30 20 31 31 21 32 32 10 22 22 20 33 33 19 34 34 22 35 35 21 36 36 108.7065 109.4358 116.6327 119.1905 124.1767 120.6626 119.9303 119.4071 122.9283 123.3595 113.7122 121.7053 119.6071 118.6876 119.1594 121.6644 119.1762 118.9118 121.6357 119.4525 119.2213 124.2007 116.578 119.9084 120.6468 119.4447 120.9376 124.2007 114.8315 120.8119 121.4059 117.7808 108.8089 109.5406 109.0517 114.1456 113.7061 101.3168 109.0813 109.032 121.5073 115.3864 101.0475 100.8712 120.8096 127.1933 111.997 120.6998 123.724 115.5513 122.2136 128.3613 109.425 121.5707 117.4059 121.0234 119.9413 120.1541 119.9045 119.9205 120.0657 120.0125 119.9819 120.1128 119.9052 119.5562 121.1373 119.3065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 14 14 3 3 3 7 7 7 4 4 13 13 4 4 4 8 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 17 17 3 3 10 10 9 9 18 18 9 9 12 12 4 4 23 23 7 7 30 30 8 8 31 31 9 9 32 32 2 2 10 10 15 15 33 33 17 17 35 35 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 13 13 13 18 18 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 14 14 14 14 14 14 8 8 8 8 13 13 13 13 13 13 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 6 25 26 10 22 6 11 6 11 7 14 7 14 10 17 10 17 8 13 8 13 12 23 12 23 8 15 8 15 27 28 29 27 28 29 7 16 7 16 1 25 26 1 25 26 6 16 6 16 19 30 19 30 20 31 20 31 12 18 12 18 21 32 21 32 11 24 11 24 2 22 2 22 10 24 10 24 20 33 20 33 19 34 19 34 22 35 22 35 21 36 21 36 16 34 16 34 18 36 18 36 47.2726 -78.1377 171.8111 179.9971 0.0125 0.0061 179.9948 179.9927 -0.0186 -0.0007 -179.9432 -179.9866 0.0709 0.0218 -179.9864 -179.9926 -0.0009 -0.0067 -179.8984 -179.9955 0.1129 0.0081 -177.8841 179.997 2.1047 -0.0042 -179.9954 179.9433 -0.0479 -63.6261 63.1867 179.6391 116.4266 -116.7606 -0.3082 0.0016 -179.991 179.8943 -0.0983 -90.108 32.5692 148.1449 89.9971 -147.3257 -31.75 0.0037 179.9965 179.9951 -0.0121 -179.9934 -0.0667 0.0154 179.9421 179.9984 -1.8985 0.0058 178.1089 -0.0147 179.9958 179.9929 0.0034 -179.9914 0.1396 0.0006 -179.8684 0.0041 179.5605 179.9937 -0.4499 -179.9897 -0.0056 0.0207 -179.9952 -0.0007 -179.5727 178.0786 -1.4935 -0.0122 -179.9241 -179.9492 0.1389 -0.0025 179.5863 -178.2538 1.3349 -0.0026 -179.9677 179.8885 -0.0766 179.9883 -0.0106 0.0036 -179.9953 0.0056 -179.5834 179.9178 0.3287 0.0005 179.9994 179.9657 -0.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 69888 LenC2= 11996 LenP2D= 39032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.13D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00567 0.00895 0.01391 0.01547 0.01630 0.01752 0.01853 0.01935 0.01958 0.02002 0.02023 0.02049 0.02067 0.02086 0.02089 0.02094 0.02117 0.02119 0.02133 0.02156 0.02161 0.02172 0.02179 0.02192 0.02203 0.02235 0.02242 0.02425 0.02883 0.05932 0.06771 0.07042 0.07586 0.09284 0.11790 0.13264 0.15053 0.15201 0.15601 0.15730 0.15989 0.15999 0.16005 0.16023 0.16049 0.16067 0.16162 0.16170 0.16384 0.17432 0.21510 0.21934 0.22058 0.22257 0.22474 0.23526 0.23904 0.24419 0.24668 0.24763 0.24847 0.25000 0.25526 0.27514 0.29180 0.31921 0.32797 0.33865 0.34253 0.34593 0.34639 0.35035 0.35144 0.35214 0.35238 0.35255 0.35353 0.35471 0.35603 0.36015 0.36405 0.36933 0.37344 0.38618 0.40179 0.40974 0.41106 0.41521 0.42618 0.42656 0.44065 0.44461 0.44900 0.45647 0.45817 0.45869 0.46101 0.46462 0.46843 0.47328 0.49248 0.52384 0.52832 0.52933 0.56732 0.68410 1.21980 RFO step: Lambda=-2.58161671D-07. 1 2 0.00081757 0.00000095 0.00000081 0.00000017 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 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 2.80528 1.87233 2.66103 1.86866 2.77062 2.69386 2.80115 2.69022 2.75033 2.72504 2.88152 2.70931 2.87106 2.74419 2.72251 2.72166 2.72056 2.70314 2.72934 2.70238 2.60053 2.06567 2.06540 2.08509 2.08386 2.09402 2.07808 2.08612 2.63403 2.06593 2.63206 2.06496 2.65401 2.05940 2.65360 2.70388 2.07049 2.07018 2.67771 2.06950 2.07380 1.89137 1.93121 2.07261 2.05572 2.15474 2.10888 2.06123 2.11069 2.08620 2.14474 2.04813 2.08809 2.11955 2.07538 2.10482 2.11712 2.06100 2.08548 2.12156 2.07487 2.07826 2.15103 2.05138 2.09489 2.08889 2.09725 2.13563 2.07957 2.06710 2.10064 2.06531 2.11524 1.98797 1.91849 1.80734 1.95067 1.92583 1.86449 1.97752 1.94706 1.91412 1.88248 1.86695 1.87100 2.12269 2.08653 2.07354 2.11711 2.08004 2.08546 2.11834 2.09665 2.06639 2.02836 2.13403 2.12053 2.09585 2.09587 2.09146 2.09456 2.09705 2.09155 2.11115 2.08834 2.08362 2.07022 2.10928 2.10310 0.80726 -1.39710 2.89930 -3.11471 0.00254 -0.20697 2.86116 2.95062 -0.26445 0.20620 -2.83540 -2.95235 0.28924 0.28913 -2.77425 -2.83566 0.38414 0.07176 -3.05043 -2.99427 0.16672 0.06289 -3.03279 3.13093 0.03525 -0.07737 3.03962 2.96970 -0.19650 -1.81384 0.31461 2.38480 1.42570 -2.72904 -0.65884 0.06049 -3.13590 -3.10001 -0.01321 -1.93574 0.25164 2.32363 1.22512 -2.87069 -0.79871 -0.05910 3.13581 3.10632 0.01805 -3.11620 -0.00623 0.00139 3.11135 -3.10938 -0.00448 -0.02226 3.08264 -0.11147 3.10046 2.95637 -0.11489 -3.13096 0.07633 0.08772 -2.98818 -0.09671 3.11185 2.97421 -0.10041 -3.10558 0.06016 0.10645 -3.01100 0.12235 -3.08815 -3.06484 0.00784 -0.01735 3.12525 -3.12755 0.01506 0.00655 3.13988 -3.09824 0.03509 -0.00261 -3.13115 3.07440 -0.05415 -3.08952 0.01553 0.02646 3.13150 0.01345 -3.11991 -3.12915 0.02068 -0.05570 3.12230 3.07288 -0.03231 0.00013 0.00001 -0.00007 -0.00001 0.00000 -0.00004 -0.00012 0.00005 -0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00006 -0.00001 0.00001 0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00006 0.00006 -0.00011 -0.00003 -0.00004 0.00007 -0.00003 -0.00006 0.00009 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00008 0.00006 -0.00003 -0.00004 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 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-0.00010 -0.00023 0.00005 0.00021 0.00001 -0.00016 0.00014 0.00001 -0.00006 0.00004 -0.00002 -0.00009 0.00011 0.00002 0.00003 -0.00005 -0.00003 0.00000 0.00003 0.00002 -0.00005 0.00002 -0.00006 0.00004 0.00003 0.00009 -0.00009 -0.00001 0.00251 0.00233 0.00242 0.00034 0.00030 -0.00047 -0.00053 -0.00052 -0.00057 0.00058 -0.00006 0.00063 -0.00001 0.00040 0.00061 0.00035 0.00055 0.00017 0.00079 0.00025 0.00087 0.00025 0.00051 0.00018 0.00044 -0.00041 -0.00090 0.00020 -0.00029 -0.00030 -0.00054 -0.00048 -0.00092 -0.00116 -0.00110 0.00000 0.00030 -0.00060 -0.00031 -0.00211 -0.00209 -0.00172 -0.00149 -0.00147 -0.00110 0.00011 -0.00018 0.00059 0.00030 0.00015 -0.00014 -0.00033 -0.00062 -0.00032 -0.00045 -0.00002 -0.00015 0.00015 0.00000 -0.00005 -0.00021 0.00003 0.00001 0.00023 0.00022 -0.00049 -0.00044 -0.00035 -0.00029 0.00002 0.00005 -0.00012 -0.00009 0.00029 0.00023 0.00003 -0.00003 0.00008 -0.00012 0.00036 0.00017 -0.00024 -0.00017 -0.00012 -0.00004 -0.00011 -0.00007 -0.00010 -0.00006 0.00011 -0.00002 0.00007 -0.00006 0.00022 0.00015 0.00041 0.00034 -0.00005 0.00008 -0.00009 0.00004 0.00078 0.00007 -0.00007 0.00000 -0.00008 0.00011 -0.00024 0.00019 -0.00008 -0.00017 0.00009 -0.00011 -0.00025 0.00005 0.00001 0.00002 0.00008 -0.00011 -0.00012 0.00000 0.00010 0.00001 0.00000 -0.00011 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00006 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00048 0.00001 0.00005 0.00013 -0.00018 -0.00004 -0.00013 0.00017 -0.00010 0.00003 0.00014 -0.00009 0.00006 0.00002 0.00004 -0.00011 0.00005 0.00007 -0.00002 -0.00003 0.00001 -0.00011 0.00010 -0.00011 -0.00008 0.00020 0.00000 0.00012 -0.00013 0.00005 0.00005 -0.00010 -0.00016 -0.00025 -0.00064 0.00042 0.00038 0.00020 0.00030 -0.00018 -0.00005 -0.00018 -0.00007 0.00018 -0.00004 -0.00008 0.00011 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00006 0.00002 -0.00008 0.00394 0.00371 0.00390 0.00049 0.00052 -0.00033 -0.00022 -0.00037 -0.00025 0.00039 -0.00042 0.00044 -0.00038 0.00003 0.00016 -0.00002 0.00012 0.00011 0.00048 0.00001 0.00037 0.00017 0.00039 0.00028 0.00050 -0.00026 -0.00070 0.00051 0.00007 0.00007 -0.00007 0.00000 -0.00072 -0.00086 -0.00079 0.00002 0.00049 -0.00033 0.00013 -0.00183 -0.00195 -0.00118 -0.00147 -0.00158 -0.00081 0.00005 -0.00040 0.00048 0.00003 0.00030 0.00002 -0.00013 -0.00041 -0.00034 -0.00045 0.00012 0.00001 0.00032 0.00007 0.00018 -0.00007 -0.00005 -0.00019 0.00009 -0.00005 -0.00039 -0.00041 -0.00015 -0.00017 0.00006 0.00002 -0.00018 -0.00021 0.00014 0.00016 -0.00008 -0.00005 0.00008 -0.00010 0.00037 0.00019 -0.00018 -0.00009 -0.00006 0.00002 -0.00006 -0.00004 0.00008 0.00010 -0.00004 -0.00009 0.00000 -0.00005 0.00007 -0.00001 0.00025 0.00017 0.00001 0.00006 -0.00001 0.00004 2.80606 1.87240 2.66096 1.86867 2.77054 2.69398 2.80092 2.69041 2.75026 2.72488 2.88161 2.70920 2.87081 2.74424 2.72252 2.72168 2.72064 2.70303 2.72922 2.70238 2.60063 2.06568 2.06540 2.08498 2.08388 2.09403 2.07811 2.08610 2.63404 2.06599 2.63205 2.06494 2.65402 2.05944 2.65362 2.70391 2.07048 2.07019 2.67771 2.06949 2.07380 1.89089 1.93122 2.07266 2.05585 2.15456 2.10885 2.06111 2.11085 2.08610 2.14477 2.04827 2.08800 2.11961 2.07541 2.10486 2.11701 2.06105 2.08555 2.12154 2.07485 2.07827 2.15091 2.05147 2.09478 2.08881 2.09746 2.13563 2.07970 2.06697 2.10069 2.06536 2.11515 1.98781 1.91825 1.80670 1.95108 1.92621 1.86469 1.97782 1.94688 1.91407 1.88230 1.86688 1.87117 2.12265 2.08645 2.07365 2.11708 2.08000 2.08552 2.11832 2.09662 2.06644 2.02836 2.13405 2.12051 2.09585 2.09588 2.09145 2.09461 2.09703 2.09152 2.11112 2.08838 2.08361 2.07028 2.10930 2.10303 0.81120 -1.39339 2.90320 -3.11422 0.00306 -0.20730 2.86094 2.95025 -0.26470 0.20660 -2.83582 -2.95191 0.28886 0.28916 -2.77409 -2.83567 0.38426 0.07188 -3.04995 -2.99426 0.16709 0.06306 -3.03240 3.13121 0.03575 -0.07763 3.03892 2.97021 -0.19643 -1.81377 0.31453 2.38480 1.42499 -2.72990 -0.65963 0.06051 -3.13541 -3.10034 -0.01308 -1.93757 0.24969 2.32245 1.22365 -2.87228 -0.79952 -0.05906 3.13541 3.10680 0.01808 -3.11590 -0.00621 0.00126 3.11094 -3.10972 -0.00493 -0.02213 3.08265 -0.11115 3.10052 2.95655 -0.11496 -3.13101 0.07614 0.08780 -2.98823 -0.09710 3.11144 2.97406 -0.10058 -3.10552 0.06018 0.10627 -3.01122 0.12249 -3.08799 -3.06492 0.00779 -0.01727 3.12515 -3.12718 0.01524 0.00637 3.13978 -3.09830 0.03511 -0.00266 -3.13119 3.07447 -0.05405 -3.08956 0.01544 0.02646 3.13145 0.01352 -3.11992 -3.12890 0.02085 -0.05569 3.12236 3.07287 -0.03226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000027 0.004608 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.453462e-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 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 13 37 18 38 4 5 9 6 11 7 14 8 13 8 15 16 10 17 12 18 12 23 24 25 26 27 28 29 19 30 20 31 21 32 22 20 33 34 22 35 36 1.4845 0.9908 1.4082 0.9889 1.4662 1.4255 1.4823 1.4236 1.4554 1.442 1.5248 1.4337 1.5193 1.4522 1.4407 1.4402 1.4397 1.4304 1.4443 1.43 1.3761 1.0931 1.093 1.1034 1.1027 1.1081 1.0997 1.1039 1.3939 1.0932 1.3928 1.0927 1.4044 1.0898 1.4042 1.4308 1.0957 1.0955 1.417 1.0951 1.0974 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 13 18 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 9 9 12 4 4 12 10 10 11 1 1 1 6 6 25 5 5 5 27 27 28 7 7 19 8 8 20 9 9 21 2 2 10 15 15 20 16 16 19 17 17 22 18 18 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 38 5 9 9 6 11 11 7 14 14 8 13 13 8 15 15 7 16 16 10 17 17 12 18 18 12 23 23 11 24 24 6 25 26 25 26 26 27 28 29 28 29 29 19 30 30 20 31 31 21 32 32 10 22 22 20 33 33 19 34 34 22 35 35 21 36 36 108.3674 110.6503 118.7517 117.7839 123.4576 120.83 118.1 120.9334 119.5304 122.8845 117.3493 119.6388 121.4414 118.9107 120.5973 121.3019 118.0863 119.4894 121.5562 118.8815 119.0757 123.2447 117.5352 120.0282 119.6848 120.1636 122.3628 119.1507 118.4358 120.358 118.3333 121.1946 113.9021 109.9214 103.5531 111.7651 110.3421 106.8273 113.3036 111.5585 109.6709 107.8579 106.9684 107.2003 121.6212 119.5494 118.8052 121.3014 119.1775 119.4881 121.372 120.129 118.3952 116.2166 122.271 121.4973 120.0836 120.0846 119.8318 120.0093 120.1521 119.8369 120.9601 119.6533 119.3824 118.6147 120.8529 120.4989 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 37 37 37 38 38 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 14 14 3 3 3 7 7 7 4 4 13 13 4 4 4 8 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 17 17 3 3 10 10 9 9 18 18 9 9 12 12 4 4 23 23 7 7 30 30 8 8 31 31 9 9 32 32 2 2 10 10 15 15 33 33 17 17 35 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 13 13 13 18 18 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 14 14 14 14 14 14 8 8 8 8 13 13 13 13 13 13 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 6 25 26 10 22 6 11 6 11 7 14 7 14 10 17 10 17 8 13 8 13 12 23 12 23 8 15 8 15 27 28 29 27 28 29 7 16 7 16 1 25 26 1 25 26 6 16 6 16 19 30 19 30 20 31 20 31 12 18 12 18 21 32 21 32 11 24 11 24 2 22 2 22 10 24 10 24 20 33 20 33 19 34 19 34 22 35 22 35 21 36 21 36 16 34 16 34 18 36 18 46.2523 -80.0479 166.1174 -178.4596 0.1454 -11.8583 163.9322 169.0578 -15.1517 11.8144 -162.4562 -169.1571 16.5723 16.5661 -158.9529 -162.4711 22.0099 4.1117 -174.7769 -171.559 9.5524 3.6032 -173.7661 179.3891 2.0198 -4.4329 174.1573 170.1512 -11.2586 -103.9253 18.0257 136.6392 81.6868 -156.3622 -37.7487 3.4659 -179.6738 -177.6173 -0.757 -110.9095 14.4179 133.134 70.194 -164.4785 -45.7625 -3.3864 179.6689 177.9789 1.0342 -178.545 -0.3571 0.0795 178.2675 -178.1543 -0.2568 -1.2753 176.6221 -6.3867 177.643 169.3874 -6.5829 -179.3907 4.3735 5.0258 -171.2101 -5.5411 178.2959 170.4097 -5.7533 -177.9364 3.447 6.0989 -172.5178 7.0101 -176.9382 -175.6026 0.4491 -0.9943 179.0637 -179.1954 0.8626 0.3752 179.9017 -177.5159 2.0106 -0.1493 -179.4018 176.1499 -3.1025 -177.0164 0.8897 1.5158 179.422 0.7706 -178.7574 -179.2872 1.1848 -3.1916 178.8946 176.0628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:14,19,20,21,15,16,17,22,12,11,13,5,7,8,10,9,4,6,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s10s11;s1s6;s5;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s13;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.392741 0.000000 4.469150 4.887469 0.000000 3.219735 5.065343 1.416583 0.000000 4.921477 6.196713 1.418577 2.412611 0.000000 2.378358 6.431453 2.452341 1.405756 2.770022 0.000000 4.435757 7.368838 2.483287 2.820274 1.408095 2.418147 0.000000 3.203433 7.469824 2.864752 2.451585 2.427096 1.401284 1.406470 0.000000 5.546673 3.713033 1.440899 2.464528 2.526856 3.759114 3.820502 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0.81390 0.74571 0.57605 0.93731 0.94618 0.76948 0.10415 0.15976 0.26251 1.17431 0.81390 0.74780 0.58291 0.94962 0.94041 0.74867 0.18758 0.15166 0.23661 1.17424 0.81412 0.73460 0.69537 0.98434 0.89114 0.77316 0.25000 0.14309 0.06834 1.17409 0.81417 0.72027 0.75203 0.95425 0.89203 0.92283 0.29694 0.18183 0.22438 1.17432 0.81393 0.75234 0.53010 0.92978 0.94902 0.76111 0.09152 0.18609 0.24304 1.17432 0.81392 0.75219 0.55152 0.92677 0.95547 0.75636 0.03727 0.19377 0.24118 1.17427 0.81392 0.75044 0.52591 0.93478 0.94545 0.77445 0.04656 0.11036 0.26093 1.17434 0.81377 0.77197 0.32098 0.90454 0.85298 0.81363 -0.06344 0.06743 0.19242 1.17437 0.81404 0.75423 0.52530 0.93866 0.93456 0.75494 0.07595 0.07888 0.24742 1.17437 0.81405 0.75435 0.52905 0.94849 0.92730 0.75265 0.15186 -0.00929 0.24449 1.17436 0.81402 0.75251 0.52274 0.93680 0.93762 0.75478 0.06414 0.12049 0.24174 1.17426 0.81404 0.74316 0.55139 0.93098 0.92272 0.81523 0.18427 0.07197 0.27606 0.52270 0.21909 0.51679 0.21056 0.52589 0.26103 0.52299 0.24608 0.51306 0.24551 0.51307 0.24538 0.52367 0.20842 0.52503 0.24165 0.52155 0.22450 0.52694 0.21712 0.52140 0.24495 0.52109 0.24326 0.52143 0.24772 0.51948 0.26112 0.49524 0.15586 0.49070 0.14393 2.7368 2.8844 0.3614 3.9925 -103.3065 -121.6000 -133.1760 -3.1798 -4.3913 -4.0559 16.0543 -2.2392 -13.8152 -3.1798 -4.3913 -4.0559 129.6610 50.5760 -3.8328 15.0199 39.1546 10.7614 3.8810 -7.9722 10.7302 15.1388 -5083.6062 -2431.0700 -203.8515 -54.3687 -50.8175 -127.7362 -55.2010 9.9948 24.2944 -1524.4896 -1257.5368 -455.7261 -53.0938 -51.0990 -5.5856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:14,19,20,21,15,16,17,22,12,11,13,5,7,8,10,9,4,6,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s10s11;s1s6;s5;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s13;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.937507 0.000000 4.843464 4.926603 0.000000 3.562668 5.092137 1.466150 0.000000 5.182893 6.215852 1.425531 2.488457 0.000000 2.517862 6.471916 2.513085 1.423601 2.892859 0.000000 4.510673 7.396666 2.477499 2.853690 1.442031 2.492797 0.000000 3.190731 7.511173 2.885430 2.469988 2.513959 1.433704 1.452162 0.000000 6.050712 3.736827 1.482306 2.524466 2.561118 3.833419 3.856788 4.357185 0.000000 6.168776 2.409793 2.518719 2.889165 3.828788 4.311626 4.993346 5.192230 1.439656 0.000000 3.854385 4.152922 2.505588 1.455414 3.787431 2.504992 4.297207 3.806270 2.863277 2.447208 0.000000 5.181417 2.781088 2.886610 2.481162 4.288975 3.772227 5.146309 4.947047 2.497940 1.444306 1.376141 0.000000 1.484490 7.109304 3.914273 2.567360 4.412016 1.519299 3.877863 2.543598 5.077813 5.245173 2.972195 4.345868 0.000000 6.586892 6.668391 2.591846 3.896726 1.524834 4.400697 2.534749 3.877768 3.092319 4.457910 5.041607 5.253989 5.916581 0.000000 5.481706 8.704767 3.802892 4.293802 2.512723 3.793071 1.440688 2.480785 5.059729 6.303514 5.736022 6.561000 5.022771 2.904769 0.000000 3.195560 8.886583 4.324390 3.799299 3.816601 2.508194 2.490665 1.440238 5.793683 6.603544 5.009681 6.248689 2.923783 5.018844 2.826185 0.000000 7.363451 4.219568 2.562854 3.835663 3.086212 5.022540 4.477417 5.283244 1.430442 2.454143 4.272233 3.776736 6.349058 2.988656 5.412893 6.678207 0.000000 7.539820 1.408156 3.829442 4.315086 5.022506 5.735360 6.291511 6.593823 2.481278 1.430039 3.742229 2.491316 6.620862 5.364402 7.530789 8.012979 2.812953 0.000000 5.472961 9.870561 4.949736 5.140095 3.792280 4.289970 2.474710 2.856731 6.300280 7.466930 6.558669 7.549614 5.202858 4.295634 1.393870 2.445550 6.743398 8.756155 0.000000 4.459944 9.952463 5.162502 4.939403 4.308484 3.782548 2.866551 2.469546 6.613368 7.597475 6.250149 7.414252 4.315944 5.189661 2.447363 1.392829 7.296491 8.970742 1.430832 0.000000 8.517219 3.736108 3.846250 4.975656 4.477296 6.262023 5.878956 6.645207 2.471911 2.830270 5.099660 4.267116 7.494957 4.235850 6.796017 8.052275 1.404444 2.426014 8.136873 8.699192 0.000000 8.611183 2.462982 4.359904 5.188959 5.297700 6.582178 6.675593 7.227181 2.878084 2.472883 4.906267 3.782393 7.633594 5.288025 7.754856 8.660153 2.455167 1.404224 9.061807 9.468774 1.416982 0.000000 3.319909 4.763917 3.494698 2.205223 4.664161 2.732952 4.930981 4.151150 3.956050 3.430016 1.093104 2.126317 2.599572 5.994958 6.342111 5.134739 5.361113 4.607678 6.989642 6.468067 6.152497 5.857882 0.000000 5.706263 2.395759 3.977168 3.476533 5.372588 4.658701 6.207030 5.918955 3.475227 2.186086 2.155549 1.092964 4.981796 6.296028 7.627177 7.159609 4.634536 2.697802 8.583248 8.376647 4.876259 4.096698 2.462897 0.000000 2.130112 6.523600 4.140308 2.692361 4.938101 2.183788 4.667998 3.460639 5.047600 4.930629 2.552527 3.844416 1.103384 6.439736 5.922082 3.994637 6.372028 6.212834 6.219611 5.386367 7.375486 7.330226 1.901788 4.303953 0.000000 2.046208 7.949535 4.573648 3.355399 4.904709 2.165430 4.160283 2.751644 5.776501 6.053880 3.888221 5.235468 1.102730 6.407073 5.121319 2.705966 6.942945 7.415031 5.077544 4.027940 8.123990 8.354859 3.540054 5.882281 1.771421 0.000000 7.343353 7.170179 3.247681 4.580603 2.211313 5.037379 3.032100 4.412080 3.586513 5.014953 5.752784 5.928779 6.545326 1.108106 3.118454 5.454788 3.118112 5.799742 4.457820 5.479695 4.281590 5.516054 6.727474 6.978009 7.064054 6.900052 0.000000 7.047596 5.986655 2.730614 4.118424 2.183276 4.902834 3.435411 4.644063 2.737116 3.980402 5.011936 4.948214 6.393337 1.099672 3.963374 5.887901 2.463378 4.688322 5.346559 6.178797 3.518485 4.513105 6.025319 5.912873 6.780262 7.010731 1.784526 0.000000 6.708768 7.525117 3.384419 4.506315 2.162646 4.785131 2.676506 4.052146 4.050018 5.337545 5.695079 6.013816 6.253098 1.103928 2.633668 4.992127 4.036037 6.273010 3.927971 4.951883 5.224377 6.236377 6.564445 7.037442 6.901875 6.735314 1.777797 1.773669 0.000000 6.492599 8.901512 4.157097 4.944525 2.743498 4.682290 2.196426 3.475053 5.199164 6.543448 6.360374 7.013268 6.007014 2.524132 1.093245 3.919106 5.279804 7.645092 2.146284 3.432307 6.596782 7.681668 7.079819 8.092810 6.848801 6.154706 2.518158 3.584603 2.094371 0.000000 2.595649 9.200722 4.970098 4.151904 4.699270 2.736391 3.478697 2.191537 6.407630 7.036683 5.141440 6.471180 2.534839 5.996963 3.918137 1.092727 7.414871 8.459207 3.434794 2.152299 8.749929 9.232784 5.034344 7.277483 3.596628 2.096752 6.471219 6.802758 6.007119 5.011110 0.000000 7.611795 5.305631 2.807075 4.200886 2.826843 5.172670 4.132885 5.143292 2.190608 3.446996 4.930583 4.663657 6.589790 2.423335 4.833187 6.451829 1.089790 3.899540 6.173626 6.883816 2.148443 3.428012 6.007046 5.597169 6.764188 7.067343 2.222860 2.135882 3.488864 4.553282 7.291792 0.000000 6.471441 10.842020 5.921344 6.209714 4.672934 5.385616 3.465734 3.952300 7.211337 8.436465 7.636200 8.593014 6.267756 4.914253 2.162046 3.434069 7.521589 9.684260 1.095656 2.192593 8.890438 9.897618 8.082791 9.636763 7.296249 6.086750 4.938961 5.973854 4.410978 2.469922 4.333950 6.851384 0.000000 4.908893 10.973009 6.233489 5.915584 5.403924 4.667474 3.961965 3.462154 7.690243 8.639523 7.165028 8.382078 4.940300 6.251340 3.435521 2.161694 8.384016 10.024809 2.192514 1.095493 9.785900 10.548905 7.276317 9.309836 6.016845 4.498415 6.504532 7.249818 5.952698 4.328926 2.481205 7.957977 2.520992 0.000000 9.493458 4.628530 4.726968 5.944818 5.142743 7.168796 6.524528 7.418390 3.458765 3.924461 6.163291 5.358669 8.450044 4.647637 7.279181 8.788545 2.166488 3.417215 8.632537 9.318263 1.095130 2.174826 7.222027 5.949996 8.374998 9.022239 4.475929 3.937375 5.596155 6.938117 9.548213 2.465061 9.293411 10.397922 0.000000 9.637477 2.730249 5.457120 6.257519 6.371450 7.658032 7.760314 8.323840 3.975353 3.469637 5.876979 4.667848 8.666110 6.265889 8.810098 9.756096 3.448554 2.180990 10.129803 10.560560 2.188731 1.097408 6.772591 4.795578 8.305048 9.389699 6.435537 5.435557 7.191303 8.688129 10.320131 4.328837 10.944720 11.641523 2.511455 0.000000 0.990793 7.493439 4.582771 3.379164 4.962817 2.612723 4.460795 3.340075 5.722247 5.780274 3.572668 4.799716 2.027886 6.276874 5.483952 3.600365 7.062159 7.124434 5.634320 4.801200 8.174941 8.215272 3.103545 5.299559 2.518647 2.866031 7.138700 6.625151 6.352662 6.416816 3.237217 7.375363 6.634435 5.349253 9.170243 9.226138 0.000000 8.926171 0.988855 5.756032 6.029403 6.989122 7.421521 8.229573 8.421459 4.461350 3.252857 5.133062 3.764004 8.083344 7.303766 9.496473 9.811711 4.690346 1.985668 10.702183 10.845540 3.923602 2.520295 5.741820 3.352040 7.488380 8.904349 7.732989 6.548607 8.175365 9.620928 10.153873 5.756886 11.647449 11.878961 4.644915 2.362745 8.478167 0.000000 0.5451753 0.1912284 0.1446924 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= 244 244 244 245 245 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 69888 LenC2= 11928 LenP2D= 38652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.03D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -920.591417930431 -920.714023282319 -0.122605351888 -920.899817931396 -0.185794649077 -920.915620205505 -0.015802274109 -920.923969179558 -0.008348974053 -920.926902550380 -0.002933370823 -920.927028157787 -0.000125607407 -920.927059653600 -0.000031495813 -920.927062254937 -0.000002601337 -920.927060466592 0.000001788345 -920.927060478364 -0.000000011772 -920.927060698503 -0.000000220138 -920.927060853558 -0.000000155055 -920.927060868198 -0.000000014640 -920.927060869223 -0.000000001026 -920.927060869282 -0.000000000058 -920.927060869263 0.000000000018 -920.927060869325 -0.000000000062 -920.927060869 18 9.181001958752e+02 -5.518357913886e+03 1.992586023713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07672909e+00 1.13480293e+00 1.42187472e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023753128 -0.023740582 -0.025271209 -0.003955787 -0.034784947 0.002658394 -0.011973621 0.024952655 -0.002356622 -0.026656065 -0.005605706 0.001994313 0.001971954 0.023406006 -0.001697051 -0.002443214 -0.016807975 0.015167190 0.011058564 0.009930143 -0.001454480 -0.003738951 -0.018803841 0.001363422 0.005646932 0.021675938 -0.001642373 0.010481012 0.002395645 0.000363464 0.048196191 -0.021117213 -0.002362166 -0.026499816 -0.035503973 0.002560062 0.006965534 0.005433856 0.024235672 0.012510179 0.010155628 -0.001182324 -0.038220923 0.012471491 -0.000165596 -0.032740146 0.003009336 -0.000878215 0.017664217 0.013982616 -0.001242709 0.008903724 0.024116080 -0.001958601 0.009103665 0.018936117 -0.001186691 -0.005691449 -0.025815301 0.002048756 -0.004974505 0.001510094 -0.000019910 0.010710334 0.002249942 -0.000460387 -0.007811905 -0.003330144 0.001799739 0.006334889 0.000416332 -0.000133897 0.012130952 -0.000667971 0.006393574 -0.009104065 0.003488106 -0.004836203 0.013640753 0.003193672 -0.001728283 0.013789183 0.003239643 0.000992273 -0.018784991 -0.006228026 0.000864477 0.011385436 0.004114875 -0.000590861 0.004231992 -0.007144378 -0.000079476 -0.014739062 -0.000341027 0.000236377 -0.003344798 0.005440868 -0.000364536 -0.006077673 -0.002474529 0.000174613 0.000954551 0.005524874 -0.000420433 0.009031121 -0.001197740 -0.000035935 0.011457438 0.002447313 -0.010473117 0.014341483 0.001472120 -0.000311251 0.048196191 0.013225464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.972195062206 -920.972266489489 -0.000071427283 -920.972263251869 0.000003237620 -920.972267699891 -0.000004448023 -920.972358447587 -0.000090747696 -920.972357894145 0.000000553442 -920.972358700702 -0.000000806557 -920.972358805097 -0.000000104395 -920.972358819232 -0.000000014134 -920.972358819696 -0.000000000464 -920.972358819754 -0.000000000058 -920.972358819797 -0.000000000044 -920.972358819763 0.000000000035 -920.972358820 13 9.163214688709e+02 -5.454041728440e+03 1.961562608091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800823 -18.754452 -9.974218 -9.942707 -9.925009 -9.923541 -9.923022 -9.922768 -9.918670 -9.916421 -9.915974 -9.914279 -9.913860 -9.913835 -9.906489 -9.905668 -9.905148 -9.904448 -9.904327 -9.904005 -9.901214 -9.894094 -0.978539 -0.918102 -0.807759 -0.786992 -0.757354 -0.734263 -0.722592 -0.691617 -0.679708 -0.657672 -0.654185 -0.647706 -0.594796 -0.586311 -0.571426 -0.554028 -0.548767 -0.514464 -0.500747 -0.487084 -0.475770 -0.454643 -0.444639 -0.429590 -0.425527 -0.420449 -0.401527 -0.397520 -0.393243 -0.386036 -0.379765 -0.373455 -0.368890 -0.363261 -0.361480 -0.351560 -0.347302 -0.338686 -0.336182 -0.325756 -0.321371 -0.315715 -0.299547 -0.298716 -0.288734 -0.284326 -0.272737 -0.265375 -0.252469 -0.230948 -0.225173 -0.212589 -0.193067 -0.176675 -0.091854 -0.064184 -0.040443 -0.020044 -0.011499 0.013422 0.025673 0.045034 0.069456 0.081740 0.093595 0.101721 0.107901 0.111766 0.120582 0.121241 0.129304 0.131062 0.136673 0.144106 0.147089 0.151353 0.156676 0.158816 0.173449 0.178190 0.185285 0.190667 0.200505 0.203010 0.211026 0.216514 0.219267 0.228656 0.235346 0.240628 0.247046 0.251271 0.263219 0.268472 0.276175 0.278337 0.280506 0.288586 0.294554 0.298753 0.301920 0.314020 0.316995 0.330236 0.333788 0.337439 0.340638 0.341577 0.347687 0.352153 0.357515 0.361423 0.370804 0.372852 0.377206 0.380803 0.385536 0.386396 0.390620 0.397643 0.399982 0.403700 0.406045 0.411472 0.417560 0.420559 0.422576 0.429896 0.438403 0.442519 0.454511 0.466962 0.472163 0.484525 0.494143 0.501482 0.511106 0.512848 0.524171 0.530773 0.543565 0.550417 0.563982 0.566312 0.576532 0.590818 0.602645 0.608501 0.629104 0.630726 0.639128 0.647172 0.662690 0.669207 0.686579 0.687168 0.700060 0.711763 0.720225 0.726594 0.742062 0.791001 0.802313 0.827462 0.834596 0.848447 0.865653 0.878378 0.880813 0.904948 0.924429 0.935343 0.948688 0.959092 0.970881 0.976403 0.982683 0.986165 0.993586 1.004455 1.015385 1.042382 1.052768 1.092256 1.105461 1.119674 1.123270 1.138787 1.147192 1.159163 1.177650 1.178281 1.200677 1.223242 1.244309 1.256082 1.266985 1.282615 1.292958 1.317005 1.335608 1.381408 1.396802 1.461149 1.474594 1.482671 1.679548 1.722810 22.254648 22.431994 22.491115 22.539035 22.562597 22.569329 22.593379 22.609894 22.627877 22.644478 22.654728 22.681810 22.699149 22.710273 22.742838 22.773992 22.776158 22.792016 22.808679 22.844519 41.488806 41.512519 29.116930 29.119014 15.955392 15.958059 15.953902 15.954591 15.953657 15.953743 15.952503 15.952939 15.953029 15.954195 15.952983 15.955607 15.955178 15.953223 15.955229 15.954009 15.953632 15.953761 15.953735 15.955103 2.576279 2.531786 1.483189 1.517854 1.524804 1.520214 1.573473 1.674338 1.627365 1.678401 1.621611 1.544824 1.605657 1.483952 1.572526 1.596832 1.529446 1.454624 1.490404 1.574242 1.185434 1.323476 1.502776 1.321563 1.402805 1.445415 1.327020 1.307493 1.279006 1.072175 1.391502 1.291633 1.256435 1.409160 1.350090 1.392298 1.473170 1.192878 1.280037 1.616049 1.543634 1.231135 1.627803 1.582703 1.580055 1.471272 1.875711 1.143336 1.253488 1.281216 1.347006 2.096716 1.442287 1.361722 1.403094 1.489423 1.464236 1.565036 1.542820 1.508362 1.494931 1.604007 1.549365 1.293261 1.359766 1.387462 1.352538 1.621234 1.404621 1.411786 1.291155 1.141894 1.414784 1.615062 1.304981 1.221805 1.613599 1.282932 1.288332 1.405612 1.374469 1.520835 1.587187 1.547061 1.134398 1.320942 1.325042 1.297429 1.808519 1.252304 1.563159 1.361616 1.278454 1.432510 1.564739 1.441016 1.419615 1.434829 1.743250 1.505459 1.910465 1.613848 1.677888 1.594986 1.741059 1.874489 1.613784 1.724663 1.571757 1.631598 1.840062 1.707806 1.818721 1.805559 1.945654 1.647751 2.030722 1.874089 1.795846 1.659975 1.679309 1.661760 1.777929 2.065119 1.882917 1.850594 1.967037 2.501692 1.867933 2.074683 1.638273 2.036944 1.718526 2.031754 2.001945 1.832029 2.526268 1.836898 1.911271 2.312047 2.368865 1.940672 2.255217 2.154072 1.756544 2.129009 2.394020 2.225834 2.287293 2.643718 3.195991 2.300469 2.810325 2.447474 2.562873 2.432903 2.710380 2.737557 2.567187 2.445524 2.315760 2.067273 2.491215 2.423914 2.416369 2.844313 2.330579 2.909170 2.767683 2.515268 2.894501 2.829375 2.857288 2.838875 2.883658 2.839868 2.855939 2.905305 2.921424 2.962162 2.928968 2.684001 2.567754 2.762687 2.740827 2.751061 2.728453 2.763786 2.700574 2.836667 2.699717 2.776249 3.075157 2.994473 3.002639 2.972722 3.050186 3.156413 3.200506 2.960600 2.769245 2.856791 2.987127 2.950764 2.874417 2.922738 4.542283 5.040077 57.412916 57.407463 57.408319 57.407463 57.404222 57.400897 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85946 0.94884 0.90869 1.17893 1.28843 0.95857 0.43232 0.52169 0.20458 1.13230 0.85946 0.94701 0.89757 1.00224 1.14594 1.30860 0.21654 0.40749 0.52493 1.17433 0.81371 0.74304 0.52467 0.90256 0.90778 0.78732 -0.08212 -0.10791 0.21731 1.17436 0.81374 0.74903 0.49866 0.92301 0.90701 0.76713 -0.07424 -0.31022 0.21706 1.17439 0.81374 0.74841 0.46280 0.91340 0.88732 0.76601 0.06561 -0.01779 0.17545 1.17433 0.81373 0.74489 0.45721 0.91375 0.89516 0.78658 0.08413 -0.06646 0.25541 1.17434 0.81374 0.74878 0.48472 0.91671 0.90894 0.78292 -0.07994 -0.22098 0.19427 1.17434 0.81372 0.75061 0.49304 0.92323 0.91134 0.77220 -0.08332 -0.19417 0.18709 1.17435 0.81373 0.74847 0.49307 0.90473 0.91256 0.77828 -0.14552 -0.07589 0.18769 1.17428 0.81381 0.74904 0.46408 0.90254 0.92159 0.80455 -0.14885 -0.08393 0.22178 1.17435 0.81396 0.74797 0.56549 0.92657 0.92902 0.76737 0.10408 0.14995 0.25341 1.17436 0.81395 0.74956 0.57504 0.94585 0.92029 0.75395 0.15379 0.14041 0.23319 1.17435 0.81411 0.73502 0.69390 0.92218 0.88126 0.79997 0.21498 0.14865 0.11512 1.17417 0.81423 0.71958 0.75755 0.94727 0.87710 0.91071 0.28474 0.16699 0.22484 1.17436 0.81397 0.75088 0.55968 0.92130 0.93193 0.76486 0.04480 0.18349 0.26147 1.17436 0.81396 0.75283 0.56520 0.91029 0.95312 0.75381 0.04209 0.16920 0.24778 1.17433 0.81399 0.74869 0.55452 0.92770 0.91280 0.78775 0.08782 0.15359 0.23541 1.17444 0.81381 0.76996 0.36477 0.88596 0.83425 0.81028 -0.01874 0.04361 0.19675 1.17440 0.81409 0.75333 0.54206 0.93070 0.91889 0.75673 0.06916 0.06751 0.23944 1.17440 0.81410 0.75342 0.54385 0.94195 0.90966 0.75563 0.14889 -0.01534 0.24281 1.17440 0.81412 0.75342 0.52449 0.92107 0.91928 0.76777 -0.00265 0.12858 0.23656 1.17431 0.81412 0.74221 0.55531 0.92747 0.89776 0.81544 0.17222 0.06905 0.26683 0.51882 0.24783 0.51264 0.21289 0.52000 0.26613 0.51600 0.26042 0.50796 0.26678 0.51111 0.21248 0.51113 0.24879 0.51931 0.23135 0.51605 0.20617 0.52022 0.21342 0.51633 0.25618 0.51608 0.25397 0.51616 0.25679 0.51320 0.26437 0.48835 0.17102 0.48321 0.15478 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.433904 -0.442082 0.119300 0.334457 0.010660 -0.058753 0.276518 0.251917 0.208512 0.181119 -0.432154 -0.460378 -0.499553 -0.877198 -0.406737 -0.382648 -0.396613 0.124898 -0.266315 -0.269386 -0.237043 -0.434714 0.233352 0.274474 0.213878 0.223584 0.225264 0.276409 0.240083 0.249336 0.277782 0.266366 0.227485 0.229954 0.227053 0.222432 0.340633 0.362010 0.00000 1.16769833e+00 1.03086780e+00 1.63729188e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9680 2.6202 0.0416 3.9593 -104.4333 -122.6324 -131.7763 -4.7387 -0.5968 -0.5500 15.1807 -3.0183 -12.1623 -4.7387 -0.5968 -0.5500 159.0176 42.4291 -11.6778 24.1743 44.4185 15.3212 -5.5526 -15.0912 3.7723 13.2587 -5253.9917 -2526.7564 -250.5791 -210.7741 -40.1002 -219.7221 -2.5385 29.3770 6.3447 -1612.1219 -1280.0415 -443.3020 -21.8448 11.0555 6.0106 0 -920.9723588 3.512E-9 3.806E-5 11.2864721,-2.2440681,-9.0424041,-3.5231039,-0.4437043,-0.4089282 C01 [X(C20H16O2)] 1.1676983 1.0308678 0.0163729 @ -0.000164934 -0.000027563 -0.000081630 -0.000031307 0.000072797 0.000007268 0.000068474 -0.000021128 0.000022185 0.000021194 -0.000029290 0.000015835 -0.000035029 -0.000016258 -0.000033802 -0.000084461 -0.000003316 0.000016006 0.000025602 0.000007639 -0.000005341 0.000023168 -0.000047290 -0.000008387 -0.000050566 0.000046838 0.000000535 0.000028890 -0.000069052 0.000006090 -0.000024508 0.000020513 0.000005293 0.000027042 0.000044728 -0.000002130 0.000171140 0.000098047 0.000126004 -0.000021714 0.000048277 0.000009974 -0.000003136 -0.000008514 -0.000004033 0.000000058 -0.000005302 0.000000786 -0.000045443 -0.000035920 -0.000021653 0.000045661 -0.000074729 -0.000006050 -0.000014227 -0.000007416 -0.000001775 -0.000000253 -0.000003253 0.000000569 0.000026507 0.000003905 0.000003075 -0.000020268 0.000040148 0.000001144 0.000001686 -0.000003821 -0.000018407 -0.000005339 0.000000518 -0.000009455 -0.000010843 -0.000000956 -0.000027632 -0.000026748 -0.000034859 -0.000017876 0.000013633 0.000015345 -0.000026903 0.000050506 0.000001135 0.000033871 0.000002341 -0.000005347 0.000026878 0.000022629 0.000016568 0.000002063 0.000006044 -0.000007781 -0.000004921 -0.000040442 0.000024431 -0.000024645 0.000003773 -0.000001867 0.000007187 -0.000000667 -0.000011552 -0.000007974 -0.000005180 0.000001626 -0.000001414 0.000001103 0.000001037 0.000004368 0.000052539 -0.000025256 0.000008350 -0.000006924 -0.000003085 0.000006548 272.21279999999985 AuxInfo=1/0/N:14,19,20,21,15,16,17,22,12,11,13,5,7,8,10,9,4,6,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s10s11;s1s6;s5;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s13;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000167750 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:14,19,20,21,15,16,17,22,12,11,13,5,7,8,10,9,4,6,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s10s11;s1s6;s5;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s13;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6024.inp" -scrdir="/scratch/" chk=000167750-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000167750 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000046 0.016203 0.004407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.1853161048 252 592 252 76 76 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 38 38 38 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 0 272.21279999999985 AuxInfo=1/0/N:14,19,20,21,15,16,17,22,12,11,13,5,7,8,10,9,4,6,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s10s11;s1s6;s5;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s13;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.937507 0.000000 4.843464 4.926602 0.000000 3.562668 5.092137 1.466150 0.000000 5.182894 6.215852 1.425531 2.488457 0.000000 2.517863 6.471915 2.513085 1.423601 2.892859 0.000000 4.510673 7.396666 2.477499 2.853690 1.442032 2.492797 0.000000 3.190732 7.511172 2.885429 2.469988 2.513958 1.433705 1.452161 0.000000 6.050712 3.736827 1.482306 2.524467 2.561117 3.833419 3.856788 4.357184 0.000000 6.168777 2.409792 2.518719 2.889165 3.828788 4.311626 4.993346 5.192230 1.439656 0.000000 3.854385 4.152922 2.505588 1.455414 3.787431 2.504992 4.297207 3.806269 2.863277 2.447209 0.000000 5.181417 2.781088 2.886609 2.481162 4.288974 3.772226 5.146308 4.947047 2.497941 1.444307 1.376141 0.000000 1.484490 7.109303 3.914272 2.567359 4.412015 1.519299 3.877862 2.543598 5.077813 5.245174 2.972195 4.345867 0.000000 6.586892 6.668390 2.591847 3.896727 1.524834 4.400697 2.534749 3.877767 3.092319 4.457910 5.041607 5.253989 5.916581 0.000000 5.481706 8.704767 3.802893 4.293802 2.512724 3.793071 1.440689 2.480785 5.059728 6.303514 5.736021 6.561000 5.022770 2.904769 0.000000 3.195560 8.886582 4.324390 3.799299 3.816602 2.508194 2.490664 1.440239 5.793682 6.603544 5.009680 6.248688 2.923783 5.018844 2.826185 0.000000 7.363451 4.219568 2.562854 3.835663 3.086212 5.022540 4.477418 5.283244 1.430442 2.454142 4.272233 3.776736 6.349058 2.988657 5.412893 6.678207 0.000000 7.539820 1.408157 3.829442 4.315085 5.022506 5.735359 6.291511 6.593822 2.481278 1.430039 3.742229 2.491316 6.620861 5.364401 7.530789 8.012978 2.812952 0.000000 5.472961 9.870560 4.949737 5.140096 3.792281 4.289971 2.474710 2.856731 6.300280 7.466931 6.558669 7.549614 5.202858 4.295635 1.393870 2.445551 6.743398 8.756154 0.000000 4.459944 9.952462 5.162502 4.939402 4.308484 3.782548 2.866550 2.469546 6.613368 7.597475 6.250148 7.414251 4.315943 5.189661 2.447363 1.392829 7.296491 8.970741 1.430832 0.000000 8.517219 3.736108 3.846249 4.975656 4.477296 6.262023 5.878956 6.645206 2.471911 2.830270 5.099660 4.267116 7.494957 4.235850 6.796017 8.052274 1.404443 2.426014 8.136872 8.699191 0.000000 8.611183 2.462982 4.359904 5.188959 5.297700 6.582178 6.675594 7.227180 2.878084 2.472883 4.906267 3.782393 7.633594 5.288026 7.754856 8.660154 2.455167 1.404224 9.061808 9.468774 1.416983 0.000000 3.319909 4.763917 3.494698 2.205222 4.664161 2.732951 4.930980 4.151150 3.956050 3.430016 1.093103 2.126317 2.599572 5.994957 6.342110 5.134738 5.361112 4.607678 6.989642 6.468066 6.152496 5.857882 0.000000 5.706264 2.395759 3.977168 3.476533 5.372588 4.658701 6.207031 5.918956 3.475228 2.186086 2.155550 1.092964 4.981796 6.296029 7.627177 7.159609 4.634536 2.697802 8.583248 8.376647 4.876259 4.096698 2.462897 0.000000 2.130112 6.523599 4.140308 2.692361 4.938101 2.183788 4.667998 3.460640 5.047600 4.930630 2.552527 3.844416 1.103385 6.439737 5.922082 3.994636 6.372028 6.212834 6.219611 5.386366 7.375486 7.330227 1.901787 4.303953 0.000000 2.046208 7.949534 4.573648 3.355400 4.904709 2.165431 4.160282 2.751644 5.776501 6.053881 3.888221 5.235469 1.102730 6.407073 5.121319 2.705965 6.942945 7.415031 5.077544 4.027939 8.123990 8.354860 3.540053 5.882282 1.771421 0.000000 7.343354 7.170178 3.247681 4.580603 2.211313 5.037378 3.032100 4.412079 3.586512 5.014953 5.752784 5.928779 6.545325 1.108106 3.118454 5.454788 3.118113 5.799741 4.457820 5.479695 4.281589 5.516054 6.727474 6.978009 7.064054 6.900052 0.000000 7.047597 5.986655 2.730615 4.118424 2.183277 4.902834 3.435412 4.644063 2.737115 3.980402 5.011936 4.948214 6.393337 1.099672 3.963374 5.887902 2.463378 4.688322 5.346559 6.178797 3.518484 4.513105 6.025319 5.912873 6.780262 7.010732 1.784526 0.000000 6.708769 7.525116 3.384419 4.506315 2.162646 4.785131 2.676506 4.052145 4.050017 5.337544 5.695079 6.013815 6.253097 1.103927 2.633668 4.992127 4.036037 6.273009 3.927971 4.951883 5.224376 6.236377 6.564444 7.037442 6.901875 6.735314 1.777798 1.773669 0.000000 6.492600 8.901512 4.157097 4.944525 2.743498 4.682290 2.196427 3.475052 5.199164 6.543448 6.360374 7.013267 6.007013 2.524132 1.093245 3.919106 5.279804 7.645091 2.146283 3.432307 6.596781 7.681668 7.079818 8.092810 6.848801 6.154705 2.518158 3.584604 2.094371 0.000000 2.595649 9.200722 4.970098 4.151904 4.699270 2.736391 3.478697 2.191538 6.407630 7.036683 5.141440 6.471179 2.534838 5.996963 3.918137 1.092727 7.414871 8.459207 3.434795 2.152299 8.749929 9.232784 5.034343 7.277483 3.596627 2.096751 6.471219 6.802759 6.007120 5.011110 0.000000 7.611795 5.305631 2.807075 4.200886 2.826843 5.172669 4.132885 5.143291 2.190607 3.446995 4.930583 4.663657 6.589789 2.423335 4.833187 6.451829 1.089790 3.899540 6.173626 6.883815 2.148442 3.428012 6.007045 5.597169 6.764188 7.067344 2.222860 2.135882 3.488863 4.553282 7.291792 0.000000 6.471441 10.842019 5.921344 6.209714 4.672934 5.385616 3.465734 3.952299 7.211336 8.436464 7.636199 8.593013 6.267756 4.914253 2.162046 3.434069 7.521588 9.684259 1.095656 2.192593 8.890438 9.897618 8.082790 9.636763 7.296248 6.086749 4.938961 5.973854 4.410978 2.469921 4.333950 6.851383 0.000000 4.908893 10.973009 6.233489 5.915584 5.403924 4.667474 3.961965 3.462154 7.690243 8.639523 7.165027 8.382078 4.940300 6.251340 3.435521 2.161694 8.384016 10.024809 2.192514 1.095493 9.785900 10.548905 7.276316 9.309836 6.016844 4.498415 6.504532 7.249819 5.952698 4.328925 2.481205 7.957977 2.520992 0.000000 9.493458 4.628530 4.726968 5.944818 5.142742 7.168796 6.524528 7.418389 3.458765 3.924460 6.163291 5.358669 8.450044 4.647637 7.279181 8.788545 2.166488 3.417215 8.632537 9.318263 1.095130 2.174826 7.222027 5.949997 8.374999 9.022239 4.475928 3.937374 5.596154 6.938117 9.548213 2.465061 9.293411 10.397921 0.000000 9.637478 2.730250 5.457120 6.257520 6.371450 7.658032 7.760314 8.323840 3.975354 3.469637 5.876980 4.667849 8.666111 6.265889 8.810099 9.756096 3.448554 2.180991 10.129803 10.560560 2.188732 1.097408 6.772591 4.795578 8.305049 9.389699 6.435537 5.435557 7.191303 8.688129 10.320131 4.328837 10.944719 11.641524 2.511455 0.000000 0.990794 7.493438 4.582771 3.379164 4.962817 2.612724 4.460795 3.340076 5.722247 5.780274 3.572667 4.799715 2.027885 6.276874 5.483952 3.600365 7.062159 7.124433 5.634321 4.801200 8.174940 8.215272 3.103545 5.299559 2.518646 2.866031 7.138701 6.625152 6.352662 6.416816 3.237217 7.375363 6.634435 5.349253 9.170243 9.226139 0.000000 8.926172 0.988856 5.756032 6.029403 6.989122 7.421521 8.229573 8.421459 4.461350 3.252858 5.133063 3.764004 8.083344 7.303767 9.496474 9.811711 4.690346 1.985669 10.702183 10.845540 3.923603 2.520295 5.741820 3.352040 7.488380 8.904349 7.732989 6.548607 8.175365 9.620929 10.153873 5.756886 11.647449 11.878961 4.644915 2.362746 8.478167 0.000000 C20H16O2 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 0 272.21279999999985 AuxInfo=1/0/N:14,19,20,21,15,16,17,22,12,11,13,5,7,8,10,9,4,6,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s10s11;s1s6;s5;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s13;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5451753 0.1912284 0.1446924 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= 69888 LenC2= 11928 LenP2D= 38652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.03D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -920.670827789075 -920.780714734397 -0.109886945322 -920.943055366546 -0.162340632148 -920.963497647025 -0.020442280480 -920.970263686465 -0.006766039440 -920.972197864243 -0.001934177778 -920.972236595857 -0.000038731614 -920.972248273992 -0.000011678135 -920.972249893845 -0.000001619853 -920.972356682305 -0.000106788460 -920.972356629090 0.000000053214 -920.972356845258 -0.000000216168 -920.972357054817 -0.000000209558 -920.972357079886 -0.000000025069 -920.972357080826 -0.000000000941 -920.972357080873 -0.000000000046 -920.972357080897 -0.000000000024 -920.972357080870 0.000000000027 -920.972357081 18 9.163214029584e+02 -5.454041654367e+03 1.961562578223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227691. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.61D+03 2.18D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.21D+02 2.00D+00. 114 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.50D+00 8.09D-02. 114 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.12D-04 1.63D-03. 87 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.01D-07 2.52D-05. 15 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.10D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 6.24D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 561 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.428 7.070 249.745 3.993 -0.217 102.504 896.330 11.439 569.220 19.418 -0.815 171.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3966.600S Sat Sep 9 11:20:37 2017 -18.80082 -18.75445 -9.97422 -9.94271 -9.92501 -9.92354 -9.92302 -9.92277 -9.91867 -9.91642 -9.91598 -9.91428 -9.91386 -9.91384 -9.90649 -9.90566 -9.90515 -9.90445 -9.90433 -9.90401 -9.90122 -9.89409 -0.97854 -0.91810 -0.80776 -0.78699 -0.75735 -0.73426 -0.72259 -0.69162 -0.67971 -0.65767 -0.65419 -0.64771 -0.59480 -0.58631 -0.57143 -0.55403 -0.54877 -0.51446 -0.50075 -0.48709 -0.47577 -0.45464 -0.44464 -0.42959 -0.42553 -0.42045 -0.40153 -0.39752 -0.39324 -0.38604 -0.37976 -0.37345 -0.36889 -0.36326 -0.36148 -0.35156 -0.34730 -0.33869 -0.33618 -0.32576 -0.32137 -0.31572 -0.29955 -0.29872 -0.28874 -0.28433 -0.27274 -0.26538 -0.25247 -0.23095 -0.22517 -0.21259 -0.19307 -0.17667 -0.09185 -0.06418 -0.04044 -0.02004 -0.01150 0.01342 0.02567 0.04503 0.06946 0.08173 0.09359 0.10172 0.10790 0.11176 0.12058 0.12124 0.12930 0.13106 0.13667 0.14410 0.14709 0.15135 0.15667 0.15881 0.17345 0.17819 0.18528 0.19066 0.20050 0.20300 0.21103 0.21651 0.21929 0.22865 0.23534 0.24063 0.24704 0.25127 0.26322 0.26846 0.27616 0.27834 0.28050 0.28855 0.29455 0.29875 0.30192 0.31399 0.31700 0.33023 0.33377 0.33744 0.34063 0.34157 0.34769 0.35216 0.35751 0.36142 0.37080 0.37285 0.37720 0.38080 0.38553 0.38638 0.39063 0.39763 0.39998 0.40369 0.40604 0.41146 0.41754 0.42056 0.42256 0.42990 0.43840 0.44252 0.45451 0.46697 0.47216 0.48453 0.49414 0.50148 0.51111 0.51285 0.52416 0.53078 0.54356 0.55043 0.56399 0.56631 0.57653 0.59083 0.60263 0.60851 0.62910 0.63073 0.63912 0.64717 0.66269 0.66921 0.68658 0.68716 0.70006 0.71177 0.72023 0.72659 0.74207 0.79101 0.80233 0.82747 0.83460 0.84845 0.86565 0.87838 0.88081 0.90495 0.92443 0.93534 0.94868 0.95908 0.97088 0.97638 0.98269 0.98616 0.99359 1.00445 1.01537 1.04239 1.05277 1.09225 1.10547 1.11966 1.12327 1.13878 1.14720 1.15916 1.17765 1.17831 1.20068 1.22325 1.24433 1.25608 1.26699 1.28262 1.29295 1.31702 1.33561 1.38140 1.39680 1.46115 1.47459 1.48267 1.67955 1.72281 22.25465 22.43199 22.49111 22.53904 22.56259 22.56933 22.59338 22.60989 22.62788 22.64448 22.65473 22.68181 22.69915 22.71027 22.74284 22.77399 22.77616 22.79201 22.80868 22.84452 41.48880 41.51252 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.433916 -0.442087 0.119346 0.334376 0.010679 -0.058812 0.276532 0.252020 0.208588 0.181012 -0.432147 -0.460406 -0.499542 -0.877211 -0.406719 -0.382717 -0.396649 0.124955 -0.266309 -0.269379 -0.237051 -0.434734 0.233343 0.274467 0.213878 0.223580 0.225277 0.276416 0.240093 0.249353 0.277803 0.266385 0.227487 0.229954 0.227055 0.222440 0.340632 0.362010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.093283 -0.080077 0.119346 0.334376 0.010679 -0.058812 0.276532 0.252020 0.208588 0.181012 -0.198804 -0.185939 -0.062084 -0.135425 -0.157366 -0.104914 -0.130264 0.124955 -0.038823 -0.039426 -0.009997 -0.212295 0.00000 1.20557102e+00 -9.86547479e-01 -9.08164194e-03 4.21427846e+02 7.06978323e+00 2.49744694e+02 3.99335894e+00 -2.16710644e-01 1.02503503e+02 -9.4521 -1.9701 -0.0005 0.0002 0.0003 4.6537 43.8934 52.4774 65.5898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.8785 52.4743 65.5876 83.7404 115.4434 156.1029 161.8413 205.8195 231.1002 255.1774 267.3143 270.2550 277.7089 290.0608 333.3818 358.2468 367.2958 371.4496 407.3374 416.8203 427.9799 470.7855 490.4319 500.6373 503.5535 518.0737 546.0947 568.5301 580.8218 593.8581 610.4662 630.3694 648.6791 690.6222 703.7475 753.5116 757.7055 764.2219 778.3968 797.2442 808.0535 829.4130 845.5111 866.2559 875.2189 896.8999 915.5867 950.7253 958.5710 963.2005 983.6106 988.1327 1010.3057 1034.4597 1038.9426 1043.2990 1070.5561 1074.8802 1089.2539 1133.4160 1158.0295 1175.1343 1180.3048 1184.8274 1212.1047 1241.1091 1248.5181 1254.8671 1279.7122 1296.6166 1309.7093 1342.1144 1365.5322 1373.1872 1379.9634 1396.1710 1401.5625 1417.4050 1429.6947 1435.4669 1450.3202 1474.0996 1484.8846 1496.5606 1506.0023 1518.8261 1553.4242 1560.3647 1570.6727 1609.9095 1615.1233 1629.1176 2971.5137 3023.9746 3054.9200 3068.8066 3106.4790 3118.2500 3128.9659 3146.5333 3148.9347 3152.1304 3165.4474 3176.4501 3179.0805 3201.0504 3562.6237 3588.3027 4.7671 5.2311 5.0196 4.4088 4.2660 3.9359 4.7605 3.9242 4.1221 2.9673 3.6454 3.9620 1.3756 1.9060 4.1208 1.1743 2.5946 3.3689 2.1706 4.2054 3.7915 4.9385 3.4833 5.5999 4.4116 4.2068 5.3609 4.5289 4.5770 3.7909 4.2517 5.9442 5.1968 3.5438 3.9992 2.2288 2.6849 1.4559 2.5538 3.7308 4.4441 1.8438 4.6140 1.6616 1.3984 3.0944 4.1628 3.8145 1.3975 1.3319 1.3243 1.3335 2.4039 1.6123 2.0971 2.9045 2.0768 3.4675 2.1988 1.6892 1.1668 1.3159 1.2348 1.1176 1.7100 1.6637 1.8488 2.1736 1.3981 1.8960 2.7242 3.8530 3.1216 1.3895 3.8391 1.2868 4.2548 2.4440 2.9528 3.8959 2.5731 1.4324 1.4975 2.4755 1.2913 1.2353 6.3773 5.6010 7.5385 6.8077 6.0332 6.5595 1.0438 1.0599 1.0920 1.1030 1.0966 1.0887 1.0857 1.0903 1.0939 1.0860 1.0948 1.0972 1.0970 1.0928 1.0665 1.0660 0.0054 0.0085 0.0127 0.0182 0.0335 0.0565 0.0735 0.0979 0.1297 0.1138 0.1535 0.1705 0.0625 0.0945 0.2698 0.0888 0.2062 0.2739 0.2122 0.4305 0.4092 0.6449 0.4936 0.8269 0.6591 0.6652 0.9419 0.8625 0.9097 0.7877 0.9336 1.3917 1.2884 0.9959 1.1670 0.7456 0.9082 0.5010 0.9117 1.3971 1.7097 0.7473 1.9434 0.7346 0.6311 1.4666 2.0560 2.0314 0.7566 0.7280 0.7549 0.7672 1.4457 1.0165 1.3337 1.8627 1.4024 2.3604 1.5370 1.2785 0.9219 1.0707 1.0135 0.9243 1.4802 1.5099 1.6980 2.0167 1.3490 1.8780 2.7532 4.0891 3.4296 1.5437 4.3074 1.4779 4.9244 2.8929 3.5560 4.7298 3.1889 1.8339 1.9453 3.2667 1.7256 1.6789 9.0671 8.0346 10.9574 10.3957 9.2727 10.2572 5.4305 5.7107 6.0047 6.1202 6.2351 6.2369 6.2628 6.3598 6.3909 6.3575 6.4631 6.5225 6.5322 6.5976 7.9754 8.0870 0.1525 0.4095 1.6193 0.2860 0.0724 0.5200 2.6452 10.9908 2.7658 18.8747 1.6797 1.4010 77.6069 31.4141 9.5981 124.5414 15.6641 6.5960 3.1761 1.3507 4.5557 0.6962 5.9124 5.2823 4.8124 4.0121 3.7919 3.9643 2.3697 1.7996 1.7865 3.2356 1.6298 1.0903 4.6549 36.2519 9.8873 99.8891 18.5981 12.3915 12.7101 29.3579 27.8280 1.8368 1.3906 80.2129 89.5211 20.3576 4.1111 1.7459 1.2156 0.1128 1.1292 7.6101 3.2198 62.0627 0.0112 14.2724 6.1966 110.4445 34.8613 11.4713 10.5609 2.8590 48.2408 3.3059 40.9246 49.4077 11.3465 20.6858 11.3421 10.4352 6.0280 38.0826 1.0500 16.7965 15.5220 4.3473 6.7226 4.3579 46.9208 13.0207 6.4057 7.7512 25.3209 6.8744 23.8357 3.5744 36.2705 23.2165 13.7401 9.0298 27.5407 53.1989 20.5553 17.7897 8.6906 18.1506 4.0632 17.4205 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