Gaussian 09 GINC-KIMIK2027 CBGUSER 000231744 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.1161999999997 0 1 AuxInfo=1/0/N:19,17,18,16,14,12,13,11,10,22,23,20,21,7,24,15,8,6,9,5,1,4,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37BrOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s5;s6;s2s4s8;s6;s8;s7;s7;s10;s3;s11s14;s12;s13;s17s18;s15;s15;s20;s21;s1s22s23;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16688.inp" -scrdir="/scratch/" chk=000231744.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231744 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 79 16 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 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 5 9 5 15 9 6 7 8 10 12 13 9 11 14 25 16 26 17 27 18 28 16 29 20 21 30 19 31 19 32 33 22 34 23 35 24 36 24 37 1.9094 1.4666 1.4202 1.4324 1.3905 1.194 1.5247 1.5035 1.4159 1.3807 1.4027 1.4007 1.4857 1.3838 1.4115 1.0889 1.4098 1.0908 1.3964 1.091 1.3979 1.0926 1.394 1.0915 1.4065 1.3989 1.0907 1.3997 1.0892 1.3984 1.0894 1.0897 1.3938 1.0878 1.3967 1.0928 1.3999 1.0916 1.3978 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 2 2 2 3 3 6 5 5 8 5 5 12 6 6 9 2 2 4 6 6 14 8 8 16 7 7 17 7 7 18 10 10 16 3 3 20 11 11 14 12 12 19 13 13 19 17 17 18 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 3 5 5 5 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 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 23 23 23 24 24 24 9 15 3 6 7 6 7 7 8 10 10 12 13 13 9 11 11 4 8 8 14 25 25 16 26 26 17 27 27 18 28 28 16 29 29 20 21 21 14 30 30 19 31 31 19 32 32 18 33 33 22 34 34 23 35 35 24 36 36 24 37 37 22 23 23 111.2885 120.6275 106.887 104.1917 109.4549 104.231 114.1274 117.0569 108.4606 130.3271 121.2108 119.2741 120.4146 120.3024 109.023 121.2454 129.7314 118.4178 106.8975 134.662 117.6853 121.5067 120.8076 117.7556 121.2037 121.0406 119.7133 119.8683 120.4131 119.6977 119.8226 120.4762 121.1903 119.0039 119.8057 112.4954 124.9707 122.5048 120.9124 119.1723 119.9152 120.0751 119.9157 120.0085 120.1007 119.8129 120.086 120.1089 119.9161 119.9745 118.4238 120.0201 121.5531 118.4062 120.8706 120.7096 119.4257 119.8537 120.7206 119.5258 119.6756 120.798 119.0661 119.2239 121.7099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 15 15 15 5 5 2 2 3 3 7 7 2 2 3 3 6 6 5 5 10 10 5 5 8 8 5 5 13 13 5 5 12 12 6 6 11 11 6 6 9 9 6 6 25 25 8 8 26 26 7 7 27 27 7 7 28 28 10 10 29 29 3 3 21 21 3 3 20 20 12 12 31 31 13 13 32 32 15 15 34 34 15 15 35 35 20 20 36 36 21 21 37 37 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 9 9 5 5 5 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 3 6 7 4 8 2 6 7 20 21 8 10 8 10 8 10 12 13 12 13 12 13 9 11 9 11 14 25 14 25 17 27 17 27 18 28 18 28 2 4 2 4 16 26 16 26 16 29 16 29 14 30 14 30 19 31 19 31 19 32 19 32 11 30 11 30 22 34 22 34 23 35 23 35 18 33 18 33 17 33 17 33 24 36 24 36 24 37 24 37 1 23 1 23 1 22 1 22 106.1849 -3.7997 -129.7394 -177.9022 3.5795 62.9349 172.8921 -58.2207 163.6638 -18.265 2.5579 -177.8874 -109.3584 70.1963 123.5512 -56.8941 -157.7936 23.2861 -38.0726 143.0071 84.0169 -94.9035 -0.5141 179.6391 179.8828 0.036 -179.6512 0.122 -0.145 179.6281 -178.4511 2.3832 0.4705 -178.6953 178.4357 -2.2466 -0.4735 178.8442 -1.8293 -179.997 178.0004 -0.1673 0.0866 -179.861 -179.7251 0.3273 0.1343 -179.9992 -179.6405 0.226 -0.0969 -179.9932 179.8508 -0.0455 -0.13 -179.8164 179.0311 -0.6552 0.1364 179.9239 -179.1768 0.6107 -0.0137 179.8819 -179.8792 0.0164 178.3621 -1.0187 0.2362 -179.1446 -178.3894 0.2817 -0.5026 178.1685 -0.2053 -179.9521 179.4807 -0.2661 0.2023 179.9489 -179.5847 0.162 0.3407 -179.7675 179.7115 -0.3967 0.1873 179.9007 -178.486 1.2274 179.493 -0.6576 -0.3978 179.4515 -179.7637 0.3872 0.5262 -179.3229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 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= 14365 NPrTT= 74064 LenC2= 12882 LenP2D= 41211. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 5.83D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00552 0.00628 0.00815 0.01316 0.01427 0.01598 0.01760 0.01984 0.02019 0.02042 0.02059 0.02062 0.02069 0.02084 0.02093 0.02099 0.02100 0.02103 0.02108 0.02112 0.02113 0.02118 0.02121 0.02124 0.02128 0.02132 0.02139 0.02149 0.02195 0.02215 0.02991 0.04591 0.06731 0.08236 0.12299 0.13619 0.15580 0.15913 0.15966 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16018 0.16046 0.16057 0.18128 0.21644 0.21921 0.21989 0.21998 0.22159 0.22432 0.22739 0.22926 0.23619 0.24104 0.24376 0.24954 0.24997 0.25082 0.25816 0.27304 0.29305 0.31633 0.32549 0.33773 0.34520 0.34593 0.34633 0.34651 0.34715 0.34737 0.34752 0.34853 0.34883 0.34911 0.34977 0.35125 0.35630 0.37394 0.40829 0.41179 0.41322 0.41596 0.41725 0.41764 0.42032 0.43122 0.45243 0.45315 0.45513 0.45769 0.45818 0.45964 0.46073 0.46641 0.47165 0.47620 0.49275 0.52145 0.98781 RFO step: Lambda=-2.33625272D-08. 1 2 0.00103488 0.00000054 0.00000031 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.71486 2.83102 2.72531 2.75960 2.68831 2.34038 2.89196 2.88840 2.66098 2.65130 2.67822 2.67373 2.80368 2.66125 2.67793 2.06737 2.67013 2.06834 2.66639 2.06994 2.66920 2.06758 2.68328 2.07002 2.67029 2.67065 2.06928 2.67257 2.07006 2.67159 2.07011 2.07028 2.66591 2.06748 2.67025 2.06254 2.66600 2.06654 2.66211 2.06657 1.92801 2.10277 1.92162 1.80551 1.91133 1.83878 1.97124 2.00707 1.90941 2.26290 2.11079 2.08118 2.11098 2.08930 1.91355 2.12707 2.24256 2.12296 1.86614 2.29387 2.05560 2.11808 2.10950 2.05287 2.10261 2.12770 2.09641 2.08947 2.09702 2.09482 2.08771 2.10047 2.11600 2.08477 2.08242 1.99415 2.17963 2.10869 2.10403 2.09326 2.08589 2.09760 2.08978 2.09580 2.09917 2.08866 2.09534 2.08906 2.09696 2.09715 2.09376 2.08196 2.10745 2.08029 2.11166 2.09093 2.07730 2.09827 2.10761 2.08963 2.08909 2.10442 2.08255 2.08409 2.11653 1.89522 -0.06259 -2.21057 -3.10422 0.05729 1.13306 3.06923 -1.00951 2.83875 -0.34367 0.04496 -3.11104 -1.97266 1.15453 2.12827 -1.02772 -2.76837 0.43658 -0.62008 2.58488 1.49128 -1.58695 -0.01231 3.12999 -3.14097 0.00132 -3.12625 0.01770 -0.00050 -3.13973 -3.08474 0.08260 -0.00572 -3.12155 3.08176 -0.08079 0.00383 3.12446 -0.02734 3.13687 3.11349 -0.00549 -0.00060 3.14149 -3.14135 0.00075 -0.00100 -3.14117 3.13824 -0.00193 -0.00089 3.14003 3.14019 -0.00208 0.00631 -3.12898 3.12204 -0.01325 -0.00254 3.13400 -3.12301 0.01352 0.00173 -3.13920 -3.14129 0.00097 3.11467 -0.02188 0.01207 -3.12448 -3.11764 -0.00232 -0.01939 3.09593 -0.00498 -3.13973 3.13029 -0.00446 0.00309 3.13784 -3.13342 0.00133 0.00310 -3.14066 3.13957 -0.00419 0.01157 -3.14098 -3.10407 0.02656 3.13542 -0.01089 -0.00399 3.13288 3.14038 0.00352 0.00984 -3.12702 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00004 0.00001 -0.00011 -0.00006 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00015 -0.00017 -0.00004 -0.00003 -0.00011 -0.00010 0.00002 0.00001 0.00003 0.00001 -0.00013 -0.00012 0.00000 0.00001 0.00012 0.00007 -0.00002 -0.00007 -0.00003 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00007 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 3.71486 2.83106 2.72524 2.75964 2.68820 2.34046 2.89189 2.88844 2.66100 2.65127 2.67826 2.67369 2.80362 2.66122 2.67796 2.06736 2.67015 2.06833 2.66636 2.06995 2.66921 2.06757 2.68324 2.07002 2.67027 2.67067 2.06927 2.67258 2.07005 2.67156 2.07011 2.07027 2.66589 2.06749 2.67023 2.06254 2.66600 2.06654 2.66209 2.06657 1.92799 2.10271 1.92166 1.80552 1.91134 1.83874 1.97111 2.00720 1.90939 2.26292 2.11079 2.08099 2.11117 2.08930 1.91355 2.12708 2.24256 2.12297 1.86617 2.29384 2.05560 2.11814 2.10944 2.05286 2.10267 2.12766 2.09641 2.08950 2.09699 2.09481 2.08767 2.10052 2.11600 2.08471 2.08247 1.99421 2.17959 2.10866 2.10404 2.09319 2.08595 2.09759 2.08977 2.09580 2.09919 2.08865 2.09534 2.08905 2.09696 2.09715 2.09379 2.08196 2.10742 2.08032 2.11165 2.09092 2.07728 2.09829 2.10761 2.08961 2.08908 2.10444 2.08253 2.08409 2.11655 1.89539 -0.06239 -2.21054 -3.10429 0.05711 1.13334 3.06953 -1.00916 2.83797 -0.34459 0.04482 -3.11124 -1.97283 1.15430 2.12822 -1.02783 -2.76952 0.43524 -0.62127 2.58349 1.49003 -1.58840 -0.01227 3.12997 -3.14088 0.00136 -3.12618 0.01776 -0.00050 -3.13974 -3.08497 0.08255 -0.00573 -3.12141 3.08199 -0.08050 0.00386 3.12456 -0.02726 3.13683 3.11364 -0.00546 -0.00064 3.14150 -3.14146 0.00068 -0.00103 -3.14120 3.13823 -0.00195 -0.00088 3.14005 3.14015 -0.00210 0.00633 -3.12898 3.12189 -0.01342 -0.00258 3.13396 -3.12312 0.01342 0.00175 -3.13919 -3.14126 0.00098 3.11454 -0.02200 0.01207 -3.12446 -3.11752 -0.00225 -0.01941 3.09586 -0.00501 -3.13972 3.13028 -0.00444 0.00313 3.13785 -3.13339 0.00133 0.00312 -3.14066 3.13958 -0.00420 0.01159 -3.14098 -3.10400 0.02661 3.13542 -0.01091 -0.00397 3.13288 3.14036 0.00351 0.00984 -3.12700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.006382 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.302284e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 5 9 5 15 9 6 7 8 10 12 13 9 11 14 25 16 26 17 27 18 28 16 29 20 21 30 19 31 19 32 33 22 34 23 35 24 36 24 37 1.9658 1.4981 1.4422 1.4603 1.4226 1.2385 1.5304 1.5285 1.4081 1.403 1.4173 1.4149 1.4836 1.4083 1.4171 1.094 1.413 1.0945 1.411 1.0954 1.4125 1.0941 1.4199 1.0954 1.4131 1.4132 1.095 1.4143 1.0954 1.4137 1.0955 1.0955 1.4107 1.0941 1.413 1.0914 1.4108 1.0936 1.4087 1.0936 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 2 2 2 3 3 6 5 5 8 5 5 12 6 6 9 2 2 4 6 6 14 8 8 16 7 7 17 7 7 18 10 10 16 3 3 20 11 11 14 12 12 19 13 13 19 17 17 18 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 3 5 5 5 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 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 23 23 23 24 24 24 9 15 3 6 7 6 7 7 8 10 10 12 13 13 9 11 11 4 8 8 14 25 25 16 26 26 17 27 27 18 28 28 16 29 29 20 21 21 14 30 30 19 31 31 19 32 32 18 33 33 22 34 34 23 35 35 24 36 36 24 37 37 22 23 23 110.467 120.4796 110.1008 103.448 109.5109 105.3543 112.944 114.9964 109.4009 129.6546 120.9395 119.2427 120.95 119.7081 109.6381 121.8724 128.4895 121.6369 106.9217 131.4291 117.7773 121.3568 120.8657 117.6208 120.4708 121.9084 120.1154 119.7176 120.1505 120.0242 119.6167 120.3481 121.2376 119.4487 119.3137 114.2561 124.8833 120.819 120.5523 119.9349 119.5128 120.1834 119.7353 120.0803 120.2737 119.6716 120.0541 119.6941 120.1467 120.158 119.9638 119.2875 120.7481 119.1919 120.9894 119.8017 119.0208 120.222 120.7571 119.7268 119.6959 120.5743 119.3215 119.4096 121.2684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 15 15 15 5 5 2 2 3 3 7 7 2 2 3 3 6 6 5 5 10 10 5 5 8 8 5 5 13 13 5 5 12 12 6 6 11 11 6 6 9 9 6 6 25 25 8 8 26 26 7 7 27 27 7 7 28 28 10 10 29 29 3 3 21 21 3 3 20 20 12 12 31 31 13 13 32 32 15 15 34 34 15 15 35 35 20 20 36 36 21 21 37 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 9 9 5 5 5 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 3 6 7 4 8 2 6 7 20 21 8 10 8 10 8 10 12 13 12 13 12 13 9 11 9 11 14 25 14 25 17 27 17 27 18 28 18 28 2 4 2 4 16 26 16 26 16 29 16 29 14 30 14 30 19 31 19 31 19 32 19 32 11 30 11 30 22 34 22 34 23 35 23 35 18 33 18 33 17 33 17 33 24 36 24 36 24 37 24 37 1 23 1 23 1 22 1 108.5881 -3.5859 -126.6563 -177.8588 3.2823 64.9194 175.854 -57.8407 162.6484 -19.6908 2.5759 -178.2494 -113.025 66.1497 121.9412 -58.8841 -158.6162 25.0143 -35.528 148.1025 85.4438 -90.9257 -0.7052 179.3351 -179.9644 0.0759 -179.1208 1.0144 -0.0284 -179.8932 -176.7428 4.7328 -0.3275 -178.8519 176.5721 -4.6288 0.2193 179.0184 -1.5664 179.7294 178.3899 -0.3144 -0.0345 179.9943 -179.986 0.0428 -0.0574 -179.9758 179.8081 -0.1103 -0.0513 179.9103 179.9194 -0.119 0.3616 -179.2774 178.8796 -0.7594 -0.1454 179.5647 -178.9356 0.7745 0.0989 -179.8629 -179.9826 0.0556 178.4573 -1.2536 0.6916 -179.0193 -178.6277 -0.1329 -1.1111 177.3837 -0.2854 -179.8933 179.3524 -0.2556 0.1773 179.7852 -179.5317 0.0762 0.1776 -179.9465 179.8842 -0.2399 0.6627 -179.9651 -177.8503 1.5218 179.6464 -0.6242 -0.2288 179.5006 179.9306 0.2015 0.564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.1161999999997 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0.03326 1.17438 0.81410 0.75609 0.51836 0.75876 0.92126 0.94175 0.23447 -0.03185 0.13536 1.17440 0.81413 0.75695 0.53004 0.75574 0.94570 0.91578 0.22632 0.13049 -0.01449 1.17432 0.81408 0.75134 0.53935 0.92222 0.78918 0.93033 0.06853 0.24300 0.17507 1.17430 0.81406 0.75419 0.51047 0.93035 0.78689 0.93355 -0.01493 0.23027 0.15388 1.17437 0.81409 0.75579 0.50185 0.92581 0.77323 0.92886 -0.01184 0.21640 0.06655 1.17436 0.81402 0.75343 0.53517 0.92127 0.77117 0.93530 -0.02253 0.22068 0.07662 1.17444 0.81402 0.74500 0.66937 0.77449 0.84274 0.95021 -0.04479 0.27334 0.06227 0.51600 0.22637 0.51313 0.21674 0.51634 0.22881 0.51340 0.21672 0.51632 0.24471 0.51640 0.24134 0.51847 0.24635 0.51803 0.24598 0.51815 0.24530 0.51380 0.22188 0.50915 0.18796 0.51413 0.23527 0.51334 0.23704 -4.9477 -3.0966 -2.6514 6.4109 -146.4700 -144.5949 -138.5173 -4.8865 6.3627 -8.1661 -3.2760 -1.4009 4.6768 -4.8865 6.3627 -8.1661 -312.4108 -54.2544 6.6444 -82.7602 50.9880 -16.4337 -50.3255 -35.3092 -2.2198 8.0583 -8445.6733 -2618.7641 -1415.4903 196.7025 419.6810 388.9705 64.8316 212.2713 81.4960 -1840.7795 -1514.8670 -750.4420 27.2174 85.7262 189.1845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1161999999997 AuxInfo=1/0/N:19,17,18,16,14,12,13,11,10,22,23,20,21,7,24,15,8,6,9,5,1,4,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37BrOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s5;s6;s2s4s8;s6;s8;s7;s7;s10;s3;s11s14;s12;s13;s17s18;s15;s15;s20;s21;s1s22s23;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.218560 0.000000 6.184088 2.424989 0.000000 8.996950 2.342524 4.419410 0.000000 7.118741 1.498111 1.460315 3.589023 0.000000 8.486601 2.377542 2.378660 3.576644 1.530360 0.000000 7.158368 2.471865 2.491788 4.618445 1.528476 2.579745 0.000000 9.168131 2.350878 3.301106 2.483284 2.399263 1.408128 3.552546 0.000000 8.480274 1.442171 3.340478 1.238478 2.415601 2.363953 3.541193 1.483646 0.000000 9.244549 3.759208 3.135143 4.862117 2.655336 1.403005 3.312683 2.445956 3.697371 0.000000 10.486465 3.726518 4.532717 3.184351 3.747304 2.461758 4.812584 1.408274 2.604837 2.873079 0.000000 7.022695 3.765644 2.900954 5.965036 2.541912 3.376847 1.417256 4.612799 4.831948 3.613787 5.764310 0.000000 7.797714 2.821187 3.746269 4.607982 2.561743 3.446282 1.414876 4.040659 3.765037 4.277266 5.232415 2.449083 0.000000 10.550069 4.728193 4.391974 5.244145 3.893107 2.414488 4.618835 2.787772 4.255617 1.417102 2.460168 4.979780 5.403045 0.000000 4.766726 3.048372 1.422591 5.128383 2.502752 3.739401 3.059920 4.546876 4.232059 4.523048 5.841124 3.281638 4.157613 5.808983 0.000000 11.112444 4.719747 4.962495 4.568175 4.318418 2.807446 5.233869 2.413460 3.839820 2.472121 1.412973 5.899235 5.806802 1.419933 6.367387 0.000000 7.538899 4.901614 4.287694 7.044906 3.842723 4.618879 2.450761 5.794886 5.975590 4.738258 6.888441 1.410994 2.826420 6.008990 4.474573 6.964036 0.000000 8.266517 4.221373 4.899120 5.942323 3.856055 4.669460 2.448861 5.351215 5.152991 5.260255 6.450200 2.824014 1.412481 6.362696 5.151771 6.885265 2.445345 0.000000 8.149950 5.088721 5.121263 7.039539 4.360148 5.154773 2.833154 6.107679 6.112493 5.457615 7.189080 2.449004 2.450952 6.631656 5.288073 7.405123 1.414264 1.413745 0.000000 4.247188 4.406461 2.381624 6.366921 3.723877 4.733148 4.224891 5.628921 5.476393 5.236162 6.809487 4.061752 5.419126 6.474984 1.413055 7.165305 5.155683 6.280595 6.173858 0.000000 4.253812 3.001054 2.514089 5.029130 3.001770 4.460584 3.245784 5.051263 4.348740 5.468250 6.430710 3.710637 3.917409 6.754751 1.413247 7.165169 4.661526 4.829043 5.153900 2.457687 0.000000 2.927632 5.418880 3.694095 7.347286 4.927741 6.069846 5.247219 6.906910 6.576038 6.626649 8.128501 5.019337 6.289237 7.882232 2.445030 8.552105 5.897435 7.009972 6.842567 1.410737 2.841747 0.000000 2.927231 4.352001 3.776902 6.225874 4.403886 5.858002 4.490017 6.444962 5.672018 6.809309 7.814943 4.731315 5.046897 8.112636 2.437605 8.552388 5.461167 5.738135 5.929478 2.826553 1.413034 2.457223 0.000000 1.965819 5.380306 4.218902 7.272867 5.182849 6.525622 5.337408 7.239234 6.643290 7.290574 8.554016 5.286086 6.114150 8.591349 2.800919 9.152430 6.015781 6.755669 6.716168 2.431366 2.440346 1.410786 1.408726 0.000000 8.976106 4.312790 3.181771 5.757780 2.959037 2.182359 3.270941 3.443528 4.545214 1.094007 3.967075 3.121441 4.382027 2.189918 4.432409 3.464924 4.158486 5.169893 5.080234 4.959385 5.471841 6.315343 6.721713 7.067451 0.000000 11.101726 4.239123 5.369616 3.032185 4.573865 3.450076 5.656914 2.178182 2.894897 3.967409 1.094520 6.717100 5.916987 3.463046 6.592895 2.197575 7.821168 7.146556 8.012270 7.598234 7.057039 8.865715 8.408503 9.210084 5.061413 0.000000 6.778785 4.125751 2.573566 6.321247 2.735388 3.421679 2.178892 4.771280 5.137327 3.431718 5.862253 1.095363 3.440363 4.811065 2.974653 5.860521 2.177912 3.919230 3.442068 3.431683 3.771386 4.475488 4.732926 5.016542 2.745676 6.870147 0.000000 8.145124 2.447266 4.071885 3.809716 2.766627 3.540080 2.174635 3.737835 3.181531 4.586583 4.896249 3.438912 1.094118 5.559564 4.517136 5.691927 3.920411 2.180333 3.443708 5.881836 4.126546 6.745473 5.280858 6.474511 4.928125 5.408709 4.341483 0.000000 11.246337 5.767889 5.188880 6.334268 4.813413 3.410052 5.394728 3.883117 5.349934 2.175882 3.445317 5.527837 6.211950 1.095408 6.576276 2.176959 6.442073 7.035858 7.141091 7.094964 7.609475 8.498031 8.930816 9.308541 2.516953 4.362753 5.260849 6.471574 0.000000 12.159785 5.754225 6.024347 5.333838 5.412370 3.902295 6.303673 3.413160 4.763649 3.456068 2.177091 6.936983 6.820652 2.178796 7.428400 1.095013 7.953445 7.851484 8.369793 8.177640 8.241478 9.568011 9.623529 10.203999 4.359520 2.538002 6.880983 6.669015 2.495659 0.000000 7.709831 5.875443 4.932034 8.056922 4.714103 5.412754 3.441539 6.675991 6.952327 5.326947 7.716850 2.173504 3.921812 6.566679 5.031138 7.652548 1.095426 3.439439 2.180157 5.451194 5.331506 6.092460 5.975556 6.317212 4.567901 8.696595 2.504525 5.015751 6.853822 8.607800 0.000000 8.940107 4.847069 5.857965 6.281790 4.733556 5.488742 3.439277 5.980854 5.662293 6.135247 7.010292 3.919457 2.174180 7.133040 6.075724 7.523407 3.439383 1.095458 2.179433 7.252655 5.591960 7.916398 6.422466 7.532225 6.133914 7.593848 5.014636 2.507613 7.821544 8.438222 4.346855 0.000000 8.748437 6.151728 6.186074 8.048118 5.455595 6.212205 3.928689 7.153142 7.160139 6.433411 8.187937 3.441757 3.443608 7.554863 6.280343 8.353963 2.180965 2.180620 1.095543 7.087801 6.085811 7.651784 6.724773 7.469579 5.998334 8.998715 4.347411 4.349406 7.988087 9.280458 2.513509 2.512755 0.000000 5.110574 4.868773 2.555893 6.725874 3.982856 4.677650 4.594434 5.648766 5.761275 4.916863 6.683212 4.291807 5.915791 6.059839 2.169391 6.847913 5.435238 6.790191 6.591340 1.094065 3.441030 2.182973 3.920449 3.431080 4.556317 7.527361 3.448184 6.424832 6.557079 7.801573 5.625770 7.817167 7.508280 0.000000 5.099468 2.337390 2.798379 4.293017 2.738835 4.212463 2.908988 4.612310 3.714003 5.379455 6.010279 3.729926 3.243969 6.609784 2.185615 6.876904 4.619902 4.239391 4.840179 3.449934 1.091448 3.932725 2.172769 3.428267 5.531679 6.553207 4.063154 3.241701 7.540206 7.947427 5.456186 4.877939 5.787316 4.344612 0.000000 3.033193 6.442068 4.558150 8.324928 5.871663 6.905253 6.197444 7.781352 7.543349 7.323545 8.937980 5.825613 7.294293 8.532794 3.437681 9.265092 6.645692 7.964186 7.680013 2.176959 3.935300 1.093568 3.448575 2.182698 6.931837 9.694102 5.158478 7.796411 9.058794 10.244602 6.696077 8.894201 8.438425 2.520552 5.026187 0.000000 3.030042 4.800719 4.678110 6.507088 5.083210 6.575041 5.038344 7.045595 6.107126 7.616757 8.429057 5.385931 5.320096 8.909006 3.429253 9.266942 5.953746 5.896286 6.196053 3.920111 2.173392 3.447645 1.093583 2.178913 7.581193 8.944045 5.554202 5.442451 9.770548 10.337578 6.511858 6.420651 6.904855 5.013987 2.497370 4.351889 0.000000 0.3395014 0.0971001 0.0884562 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= 260 260 260 260 260 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 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= 14365 NPrTT= 74064 LenC2= 12818 LenP2D= 40877. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 6.22D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 259 259 259 260 260 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1007.31457078428 -1007.28264437689 0.031926407391 -1007.53014505137 -0.247500674484 -1007.58880095549 -0.058655904114 -1007.67511665294 -0.086315697451 -1007.67937238108 -0.004255728147 -1007.67998169574 -0.000609314653 -1007.68007009644 -0.000088400703 -1007.68007953768 -0.000009441238 -1007.68007996756 -0.000000429882 -1007.68008009418 -0.000000126624 -1007.68008010562 -0.000000011434 -1007.68008010605 -0.000000000432 -1007.68008010615 -0.000000000100 -1007.68008010611 0.000000000036 -1007.68008011 15 9.950079011889e+02 -6.158203734878e+03 2.247720246824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=649910508. IVT= 235695 IEndB= 235695 NGot= 939524096 MDV= 299237871 LenX= 299237871 LenY= 299166141 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= 35778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.94658599e+00 -1.21831148e+00 -1.04313662e+00 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 35 8 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 0.021178096 -0.002130874 0.001087994 0.002110898 -0.006678202 0.006450593 -0.009224888 -0.000179904 -0.017128774 -0.003000551 0.056523436 0.050567846 -0.002742444 0.007952706 -0.001859489 0.003731396 0.006353034 0.017745969 0.000849481 0.002925551 -0.001456875 0.013549105 -0.010614942 0.000292900 -0.005221344 -0.039864098 -0.040013788 -0.002638114 -0.006512944 -0.008723422 -0.011121503 0.010218151 0.000412000 -0.000278763 0.001878929 -0.008094819 -0.003172168 0.006059541 0.007261157 0.000086878 -0.010498991 -0.011017180 0.000498015 -0.000286756 -0.008662141 -0.008225774 0.012565007 0.005576979 0.001634716 -0.006740468 -0.006770531 -0.001737626 -0.001668351 0.009321367 0.000096419 -0.011275032 0.002633473 0.000089914 0.000523160 0.003200240 -0.005776128 -0.000721485 0.008329323 0.006744684 0.000247704 -0.010301321 0.005329271 -0.001795046 0.007700629 -0.002985797 0.000474903 0.000737139 0.000574936 -0.003086243 -0.001713576 -0.000317071 0.002061477 0.001744114 0.000942637 0.000828541 -0.002837289 0.000183516 0.000614326 0.000381278 -0.001920879 -0.000453876 -0.001900430 -0.002745266 0.000957913 -0.000992977 0.000870812 -0.002987778 -0.002844093 -0.000508101 -0.001073685 0.003868709 0.000180895 -0.003941161 0.001156091 -0.002390005 0.000327589 -0.002585884 0.002463475 0.000395494 -0.001401101 0.001770146 -0.000206681 -0.000833649 0.001121135 -0.000190944 0.000669535 0.056523436 0.010633353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.69306209596 -1007.69307458342 -0.000012487465 -1007.69307411474 0.000000468680 -1007.69307469826 -0.000000583519 -1007.69307471019 -0.000000011932 -1007.69307472050 -0.000000010308 -1007.69307472097 -0.000000000466 -1007.69307472098 -0.000000000007 -1007.69307472097 0.000000000008 -1007.69307472 9 9.938843684030e+02 -6.106287812794e+03 2.222419145648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=649910508. IVT= 235695 IEndB= 235695 NGot= 939524096 MDV= 299237871 LenX= 299237871 LenY= 299166141 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= 35778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 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 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 V V V V V V V V V -18.815859 -18.812389 -18.777870 -10.049278 -10.043712 -9.977912 -9.961445 -9.950199 -9.946847 -9.941449 -9.941090 -9.939997 -9.938148 -9.937969 -9.925580 -9.923800 -9.923750 -9.922618 -9.922323 -9.921928 -9.921627 -9.920684 -9.917601 -1.026020 -0.988440 -0.947779 -0.817415 -0.802041 -0.795544 -0.752084 -0.732926 -0.723135 -0.704506 -0.694558 -0.691364 -0.677080 -0.639854 -0.603961 -0.579479 -0.572992 -0.567357 -0.557876 -0.545868 -0.529556 -0.505650 -0.493777 -0.470394 -0.449531 -0.444371 -0.442365 -0.432454 -0.422096 -0.416892 -0.416445 -0.412440 -0.403780 -0.396697 -0.392792 -0.389578 -0.386054 -0.364721 -0.357604 -0.351649 -0.349005 -0.340931 -0.339213 -0.336199 -0.330184 -0.320823 -0.317824 -0.311938 -0.303755 -0.271849 -0.261970 -0.260281 -0.259120 -0.252646 -0.244531 -0.243190 -0.242230 -0.236390 -0.205327 -0.106123 -0.076859 -0.057921 -0.054883 -0.049197 -0.044657 -0.042129 -0.014382 0.041509 0.046076 0.052435 0.054568 0.059567 0.072948 0.078764 0.087277 0.090015 0.098551 0.099666 0.111830 0.117501 0.118469 0.121955 0.123329 0.131329 0.133845 0.145681 0.149732 0.157022 0.158403 0.170937 0.174975 0.182314 0.193966 0.195185 0.201234 0.204706 0.213139 0.222213 0.229505 0.233476 0.237378 0.247071 0.250912 0.252697 0.261901 0.267033 0.277389 0.284980 0.285445 0.290945 0.291763 0.298988 0.304861 0.320171 0.323667 0.328377 0.331090 0.339280 0.341078 0.341389 0.343595 0.348163 0.352849 0.355952 0.362015 0.364616 0.369390 0.374269 0.381070 0.386138 0.390559 0.392761 0.397355 0.399229 0.407599 0.413003 0.413574 0.417780 0.420068 0.429183 0.430752 0.436712 0.446049 0.447322 0.454052 0.460383 0.466878 0.473237 0.475704 0.489809 0.492099 0.516424 0.528361 0.532425 0.535067 0.551927 0.560146 0.576018 0.590349 0.598383 0.603409 0.604642 0.617480 0.621669 0.627817 0.640636 0.643495 0.652310 0.673645 0.679230 0.703957 0.705766 0.716082 0.739031 0.743025 0.757651 0.776514 0.781319 0.806971 0.855875 0.862164 0.890215 0.896923 0.902322 0.911616 0.916212 0.921036 0.931968 0.933950 0.944270 0.956649 0.960108 0.978478 0.983008 0.994590 1.024410 1.025497 1.049688 1.066511 1.100089 1.111157 1.130116 1.146033 1.152585 1.170874 1.180500 1.198971 1.238019 1.268225 1.274028 1.295043 1.334763 1.357892 1.381346 1.458354 1.475345 1.509265 1.691379 1.783137 1.895200 7.446993 22.240463 22.291876 22.365858 22.464829 22.503769 22.526949 22.542828 22.553610 22.556273 22.566535 22.613388 22.621829 22.638781 22.659500 22.669459 22.677427 22.685087 22.756304 22.764765 22.784116 41.530962 41.569080 41.588259 29.114721 29.115035 29.116646 15.959537 15.955595 15.956680 15.957403 15.950943 15.951042 15.954594 15.955867 15.954429 15.953967 15.956075 15.955260 15.954255 15.954830 15.955596 15.955911 15.954959 15.955368 15.954477 15.954115 2.372786 2.587454 2.754168 1.582444 1.424956 1.497662 1.124700 1.520375 1.664094 1.640819 1.623131 1.614588 1.617188 1.815911 1.630686 1.505521 1.555981 1.511580 1.598826 1.736208 1.360722 1.389269 1.186578 1.554352 1.379269 1.420859 1.351720 1.360673 1.436117 1.387852 1.295465 1.340575 1.403299 1.552803 1.397299 1.516428 1.679338 1.243413 1.669631 1.329902 1.484756 1.286687 1.457303 1.316624 1.422698 1.525541 1.481571 1.480767 2.075291 2.361914 1.241340 1.246627 1.298301 0.763697 2.155404 1.218748 1.224059 1.350701 1.468215 1.832507 1.482991 1.449499 1.403351 1.460620 1.428285 1.575907 1.930049 2.375599 0.342291 2.137938 0.420888 0.456629 1.427737 1.511051 1.597457 1.713658 1.696333 1.764329 1.363938 1.306784 1.254178 1.904410 1.241534 1.295594 1.774246 1.495668 1.778568 1.362552 1.279906 1.704655 1.419036 1.525801 1.316822 1.503839 1.352558 0.998621 1.275901 1.559553 1.626874 1.328636 1.505634 1.312751 1.544237 1.330859 1.392792 1.512199 1.663699 1.367242 1.517190 1.769381 1.636003 1.356381 1.691655 1.446729 1.408164 1.509309 1.483445 1.634381 1.579904 1.602583 1.939543 1.753975 1.734958 1.771779 1.516738 1.577909 1.664933 1.600171 1.738668 1.855500 1.886659 2.075736 1.777168 1.732940 1.659905 2.009441 1.651040 1.803866 1.838655 1.991606 2.031756 2.217641 1.993672 2.055220 2.099363 1.740083 1.543162 1.894146 1.712611 1.983852 1.893505 1.817845 2.091495 2.387246 1.863706 2.046313 1.846460 2.240823 2.749821 2.804102 2.920658 2.912772 2.269234 2.332230 2.304090 2.165490 1.971248 2.308583 2.169368 2.300294 2.723205 2.502885 2.505218 2.217543 2.484639 2.051239 2.624379 2.487404 2.603882 2.553010 2.638439 2.779491 2.820243 2.854849 2.682131 2.902531 2.910935 2.786645 2.943463 2.945757 2.877253 2.880450 2.933337 2.936319 2.980797 2.988545 2.982762 3.060030 2.947692 2.841690 2.808204 2.806672 2.738370 2.831231 2.619616 2.845879 2.702692 2.898669 2.725162 3.273113 2.859753 3.135998 2.868746 2.800531 2.985711 2.985858 2.966353 5.159765 5.586652 5.479179 3.351887 57.407036 57.404613 57.406350 57.404489 57.400406 57.407132 57.406222 57.402250 57.405735 57.407085 57.390502 57.404890 57.388030 57.400420 57.396975 57.395902 57.398256 57.384700 57.383005 57.390283 105.843380 105.837064 105.843072 9.938843684030D+02 PT4981.400S 2017-12-21T02:56:29.000+01:00 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 Br O 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 0.010520 -0.284988 -0.254124 -0.148185 -0.043376 0.401669 0.406535 0.021969 0.092826 -0.381942 -0.371330 -0.360709 -0.382898 -0.218764 0.387613 -0.218327 -0.241460 -0.222677 -0.235051 -0.407432 -0.273036 -0.145103 -0.179497 -0.261090 0.257626 0.270128 0.254855 0.269875 0.238965 0.242255 0.235179 0.235988 0.236554 0.264322 0.302890 0.250603 0.249617 0.00000 -9.97791 -9.96145 -9.95020 -9.94685 -9.94145 -9.94109 -9.94000 -9.93815 -9.93797 -9.92558 -9.92380 -9.92375 -9.92262 -9.92232 -9.92193 -9.92163 -9.92068 -9.91760 -1.02602 -0.98844 -0.94778 -0.81742 -0.80204 -0.79554 -0.75208 -0.73293 -0.72313 -0.70451 -0.69456 -0.69136 -0.67708 -0.63985 -0.60396 -0.57948 -0.57299 -0.56736 -0.55788 -0.54587 -0.52956 -0.50565 -0.49378 -0.47039 -0.44953 -0.44437 -0.44237 -0.43245 -0.42210 -0.41689 -0.41644 -0.41244 -0.40378 -0.39670 -0.39279 -0.38958 -0.38605 -0.36472 -0.35760 -0.35165 -0.34901 -0.34093 -0.33921 -0.33620 -0.33018 -0.32082 -0.31782 -0.31194 -0.30376 -0.27185 -0.26197 -0.26028 -0.25912 -0.25265 -0.24453 -0.24319 -0.24223 -0.23639 -0.20533 -0.10612 -0.07686 -0.05792 -0.05488 -0.04920 -0.04466 -0.04213 -0.01438 0.04151 0.04608 0.05244 0.05457 0.05957 0.07295 0.07876 0.08728 0.09002 0.09855 0.09967 0.11183 0.11750 0.11847 0.12196 0.12333 0.13133 0.13384 0.14568 0.14973 0.15702 0.15840 0.17094 0.17498 0.18231 0.19397 0.19519 0.20123 0.20471 0.21314 0.22221 0.22951 0.23348 0.23738 0.24707 0.25091 0.25270 0.26190 0.26703 0.27739 0.28498 0.28544 0.29095 0.29176 0.29899 0.30486 0.32017 0.32367 0.32838 0.33109 0.33928 0.34108 0.34139 0.34360 0.34816 0.35285 0.35595 0.36202 0.36462 0.36939 0.37427 0.38107 0.38614 0.39056 0.39276 0.39736 0.39923 0.40760 0.41300 0.41357 0.41778 0.42007 0.42918 0.43075 0.43671 0.44605 0.44732 0.45405 0.46038 0.46688 0.47324 0.47570 0.48981 0.49210 0.51642 0.52836 0.53243 0.53507 0.55193 0.56015 0.57602 0.59035 0.59838 0.60341 0.60464 0.61748 0.62167 0.62782 0.64064 0.64349 0.65231 0.67364 0.67923 0.70396 0.70577 0.71608 0.73903 0.74302 0.75765 0.77651 0.78132 0.80697 0.85588 0.86216 0.89021 0.89692 0.90232 0.91162 0.91621 0.92104 0.93197 0.93395 0.94427 0.95665 0.96011 0.97848 0.98301 0.99459 1.02441 1.02550 1.04969 1.06651 1.10009 1.11116 1.13012 1.14603 1.15259 1.17087 1.18050 1.19897 1.23802 1.26822 1.27403 1.29504 1.33476 1.35789 1.38135 1.45835 1.47534 1.50927 1.69138 1.78314 1.89520 7.44699 22.24046 22.29188 22.36586 22.46483 22.50377 22.52695 22.54283 22.55361 22.55627 22.56653 22.61339 22.62183 22.63878 22.65950 22.66946 22.67743 22.68509 22.75630 22.76476 22.78412 41.53096 41.56908 41.58826 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 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|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|V|V|V|V|V|V|V|V|V -18.81586 -18.81239 -18.77787 -10.04928 -10.04371 -9.97791 -9.96145 -9.95020 -9.94685 -9.94145 -9.94109 -9.94000 -9.93815 -9.93797 -9.92558 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0.97771 1.29249 1.15898 0.18269 0.45372 0.34802 1.13255 0.85910 0.98195 0.84990 1.23698 1.06015 1.07280 0.41808 0.28933 0.28240 1.17457 0.81357 0.74820 0.64578 0.84244 0.87947 0.72864 0.04847 0.07303 0.07198 1.17434 0.81368 0.75431 0.42585 0.86891 0.85625 0.87818 -0.10660 -0.03943 -0.01428 1.17436 0.81392 0.75142 0.41092 0.80372 0.87323 0.92279 0.19693 -0.15316 -0.19193 1.17429 0.81381 0.74961 0.48794 0.89782 0.87379 0.86310 0.01736 0.01411 0.08024 1.17463 0.81379 0.80288 0.24476 0.80917 0.78425 0.85200 0.18339 0.11751 0.11881 1.17437 0.81400 0.75322 0.55952 0.87931 0.87520 0.86437 0.08264 0.20620 0.15660 1.17440 0.81399 0.75542 0.56450 0.87392 0.86867 0.86390 0.10461 0.18951 0.14840 1.17437 0.81401 0.75181 0.55522 0.76836 0.91779 0.93075 0.22676 -0.00017 0.21221 1.17438 0.81401 0.75182 0.56865 0.75881 0.93798 0.91701 0.22883 0.08837 0.13971 1.17444 0.81411 0.75955 0.52662 0.88141 0.84356 0.86709 0.08694 0.08485 0.17634 1.17445 0.81399 0.77583 0.30769 0.74846 0.81974 0.96356 -0.04648 0.19219 -0.13027 1.17442 0.81415 0.75724 0.53531 0.90239 0.84923 0.84926 0.16210 0.10531 0.06703 1.17441 0.81412 0.75509 0.53372 0.76028 0.92697 0.91842 0.23516 0.07805 0.03995 1.17442 0.81413 0.75611 0.52838 0.75852 0.91309 0.93226 0.23631 -0.02879 0.13128 1.17443 0.81415 0.75682 0.54188 0.75414 0.94057 0.90469 0.22563 0.12843 -0.00633 1.17435 0.81411 0.75066 0.55124 0.91224 0.78634 0.92865 0.06725 0.24620 0.16581 1.17434 0.81408 0.75423 0.52494 0.91864 0.78194 0.93180 -0.00272 0.23332 0.14896 1.17440 0.81412 0.75618 0.51628 0.91429 0.77111 0.92747 -0.01029 0.21950 0.07043 1.17439 0.81405 0.75431 0.54291 0.91059 0.76882 0.93382 -0.02710 0.22256 0.07881 1.17451 0.81403 0.74625 0.67569 0.75249 0.83183 0.94337 -0.01102 0.26725 0.04451 0.51345 0.23182 0.51070 0.21854 0.51413 0.23272 0.51260 0.22221 0.51437 0.24927 0.51417 0.24544 0.51551 0.25272 0.51513 0.25261 0.51523 0.25093 0.51115 0.23011 0.50994 0.19185 0.51230 0.23607 0.51194 0.23800 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 Br O 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 0.002026 -0.279721 -0.271155 -0.183246 -0.026160 0.388785 0.397795 0.027924 0.098811 -0.365419 -0.357319 -0.351102 -0.379576 -0.214912 0.380850 -0.216439 -0.236182 -0.215708 -0.234421 -0.396841 -0.279535 -0.153478 -0.173172 -0.238915 0.254730 0.270765 0.253150 0.265190 0.236363 0.240390 0.231773 0.232257 0.233847 0.258745 0.298211 0.251629 0.250059 0.00000 -1.85120291e+00 -1.33029614e+00 -1.12713609e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7053 -3.3813 -2.8649 6.4638 -146.2707 -146.5769 -139.2007 -3.7395 6.6030 -8.5997 -2.2546 -2.5608 4.8154 -3.7395 6.6030 -8.5997 -325.1713 -59.9590 2.0601 -81.8501 51.8980 -17.5030 -49.1246 -37.9131 -3.8912 12.1742 -8833.1944 -2645.3915 -1456.6894 253.6073 494.2685 482.4637 22.3114 273.2997 45.6481 -1921.8734 -1582.9735 -769.6948 14.4364 109.4039 221.2935 0 -1007.6930747 4.992E-9 1.526E-5 -1.6762601,-1.9038902,3.5801503,-2.7802023,4.9092044,-6.3936519 C01 [X(C20H13Br1O3)] -1.8512029 -1.3302961 -1.1271361 @ 0.000001928 0.000000382 0.000003931 -0.000006500 0.000012129 -0.000007164 0.000058863 0.000014976 -0.000020695 0.000006055 0.000035754 0.000036549 -0.000048164 0.000002366 0.000029028 0.000027099 -0.000017169 -0.000011182 -0.000011781 -0.000003070 0.000043787 0.000011794 0.000008529 0.000019232 -0.000023677 -0.000057691 -0.000058516 0.000003227 -0.000002894 -0.000003780 -0.000001222 0.000007785 0.000001252 -0.000010439 -0.000006188 -0.000011040 0.000017327 -0.000002821 -0.000007152 -0.000001259 0.000009675 0.000005470 -0.000036715 -0.000005301 -0.000009675 0.000006936 -0.000010322 -0.000009326 0.000005013 0.000011639 -0.000006399 0.000002935 -0.000012829 -0.000012154 -0.000004005 0.000005465 0.000010055 0.000000473 -0.000002621 0.000017846 0.000002562 0.000000161 -0.000005309 0.000011701 0.000001381 -0.000005110 0.000007159 0.000000551 0.000004083 -0.000018997 0.000002790 0.000005873 -0.000003890 0.000004259 -0.000000746 -0.000000114 -0.000004075 -0.000004142 0.000004841 -0.000001333 -0.000002400 -0.000005865 0.000000675 -0.000006249 0.000004240 -0.000000638 -0.000003318 0.000001132 0.000000426 -0.000001203 -0.000000702 0.000001101 -0.000000027 -0.000000313 0.000000917 -0.000002072 -0.000000915 0.000002377 -0.000001136 0.000003944 0.000000262 -0.000000030 0.000001148 0.000002411 0.000003471 -0.000000122 0.000001027 0.000006515 -0.000003697 -0.000000088 0.000001728 368.1161999999997 AuxInfo=1/0/N:19,17,18,16,14,12,13,11,10,22,23,20,21,7,24,15,8,6,9,5,1,4,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37BrOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s5;s6;s2s4s8;s6;s8;s7;s7;s10;s3;s11s14;s12;s13;s17s18;s15;s15;s20;s21;s1s22s23;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000231744 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H13BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.1161999999997 0 1 AuxInfo=1/0/N:19,17,18,16,14,12,13,11,10,22,23,20,21,7,24,15,8,6,9,5,1,4,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37BrOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s5;s6;s2s4s8;s6;s8;s7;s7;s10;s3;s11s14;s12;s13;s17s18;s15;s15;s20;s21;s1s22s23;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17365.inp" -scrdir="/scratch/" chk=000231744-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 000231744 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 79 16 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 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000284 0.000051 0.112993 0.028398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.482493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1882.2912015283 267 623 267 82 82 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 0 368.1161999999997 AuxInfo=1/0/N:19,17,18,16,14,12,13,11,10,22,23,20,21,7,24,15,8,6,9,5,1,4,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37BrOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s5;s6;s2s4s8;s6;s8;s7;s7;s10;s3;s11s14;s12;s13;s17s18;s15;s15;s20;s21;s1s22s23;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.218561 0.000000 6.184088 2.424989 0.000000 8.996950 2.342524 4.419410 0.000000 7.118741 1.498111 1.460316 3.589022 0.000000 8.486602 2.377542 2.378661 3.576644 1.530360 0.000000 7.158368 2.471865 2.491789 4.618445 1.528477 2.579745 0.000000 9.168131 2.350878 3.301106 2.483284 2.399263 1.408128 3.552546 0.000000 8.480274 1.442171 3.340478 1.238478 2.415600 2.363953 3.541193 1.483646 0.000000 9.244550 3.759209 3.135144 4.862117 2.655336 1.403005 3.312683 2.445956 3.697371 0.000000 10.486466 3.726519 4.532717 3.184351 3.747304 2.461759 4.812585 1.408274 2.604837 2.873079 0.000000 7.022695 3.765644 2.900954 5.965036 2.541912 3.376846 1.417255 4.612799 4.831948 3.613787 5.764310 0.000000 7.797715 2.821186 3.746269 4.607982 2.561743 3.446281 1.414875 4.040658 3.765036 4.277266 5.232415 2.449083 0.000000 10.550069 4.728193 4.391974 5.244146 3.893106 2.414488 4.618835 2.787771 4.255616 1.417101 2.460169 4.979779 5.403044 0.000000 4.766727 3.048372 1.422591 5.128383 2.502752 3.739400 3.059919 4.546875 4.232058 4.523049 5.841124 3.281637 4.157613 5.808982 0.000000 11.112444 4.719747 4.962495 4.568176 4.318418 2.807447 5.233869 2.413459 3.839820 2.472121 1.412972 5.899234 5.806801 1.419933 6.367387 0.000000 7.538899 4.901614 4.287694 7.044906 3.842723 4.618879 2.450761 5.794885 5.975590 4.738259 6.888441 1.410994 2.826420 6.008990 4.474572 6.964037 0.000000 8.266517 4.221373 4.899120 5.942323 3.856056 4.669460 2.448861 5.351215 5.152991 5.260255 6.450200 2.824014 1.412481 6.362696 5.151770 6.885265 2.445345 0.000000 8.149950 5.088721 5.121264 7.039539 4.360149 5.154773 2.833154 6.107679 6.112494 5.457615 7.189080 2.449004 2.450952 6.631656 5.288073 7.405124 1.414264 1.413745 0.000000 4.247188 4.406461 2.381624 6.366921 3.723877 4.733149 4.224891 5.628921 5.476393 5.236163 6.809488 4.061752 5.419126 6.474984 1.413055 7.165306 5.155683 6.280595 6.173858 0.000000 4.253812 3.001053 2.514088 5.029129 3.001769 4.460583 3.245784 5.051263 4.348739 5.468250 6.430710 3.710637 3.917409 6.754751 1.413247 7.165169 4.661525 4.829043 5.153899 2.457687 0.000000 2.927632 5.418880 3.694094 7.347286 4.927741 6.069846 5.247219 6.906911 6.576038 6.626649 8.128501 5.019338 6.289238 7.882232 2.445030 8.552105 5.897435 7.009972 6.842567 1.410737 2.841748 0.000000 2.927232 4.352000 3.776901 6.225873 4.403885 5.858002 4.490017 6.444962 5.672017 6.809309 7.814943 4.731316 5.046898 8.112636 2.437605 8.552387 5.461167 5.738135 5.929478 2.826552 1.413034 2.457223 0.000000 1.965819 5.380307 4.218902 7.272867 5.182849 6.525623 5.337408 7.239234 6.643290 7.290575 8.554016 5.286087 6.114151 8.591349 2.800919 9.152430 6.015781 6.755669 6.716169 2.431365 2.440347 1.410785 1.408727 0.000000 8.976107 4.312791 3.181772 5.757780 2.959038 2.182359 3.270942 3.443528 4.545214 1.094007 3.967075 3.121441 4.382027 2.189917 4.432409 3.464924 4.158487 5.169893 5.080235 4.959385 5.471842 6.315344 6.721713 7.067452 0.000000 11.101726 4.239123 5.369616 3.032185 4.573864 3.450076 5.656915 2.178182 2.894896 3.967409 1.094520 6.717100 5.916987 3.463047 6.592895 2.197575 7.821168 7.146556 8.012270 7.598234 7.057038 8.865715 8.408502 9.210084 5.061413 0.000000 6.778786 4.125751 2.573567 6.321247 2.735389 3.421679 2.178892 4.771280 5.137327 3.431718 5.862253 1.095363 3.440363 4.811065 2.974653 5.860521 2.177912 3.919230 3.442069 3.431684 3.771386 4.475488 4.732926 5.016543 2.745676 6.870147 0.000000 8.145124 2.447266 4.071886 3.809716 2.766627 3.540080 2.174635 3.737835 3.181531 4.586583 4.896249 3.438912 1.094118 5.559564 4.517135 5.691927 3.920412 2.180333 3.443708 5.881836 4.126545 6.745473 5.280857 6.474511 4.928126 5.408709 4.341483 0.000000 11.246337 5.767889 5.188881 6.334268 4.813412 3.410051 5.394728 3.883116 5.349933 2.175881 3.445317 5.527836 6.211949 1.095408 6.576276 2.176959 6.442073 7.035858 7.141091 7.094965 7.609475 8.498031 8.930815 9.308541 2.516952 4.362753 5.260848 6.471574 0.000000 12.159785 5.754224 6.024347 5.333838 5.412369 3.902295 6.303673 3.413159 4.763649 3.456067 2.177090 6.936982 6.820651 2.178796 7.428400 1.095013 7.953445 7.851484 8.369793 8.177640 8.241477 9.568011 9.623529 10.203998 4.359519 2.538001 6.880983 6.669014 2.495658 0.000000 7.709832 5.875444 4.932035 8.056923 4.714104 5.412754 3.441539 6.675991 6.952327 5.326948 7.716850 2.173505 3.921813 6.566679 5.031138 7.652549 1.095426 3.439439 2.180156 5.451195 5.331506 6.092460 5.975556 6.317213 4.567901 8.696595 2.504525 5.015752 6.853822 8.607799 0.000000 8.940108 4.847070 5.857966 6.281791 4.733557 5.488742 3.439277 5.980854 5.662293 6.135247 7.010293 3.919458 2.174180 7.133040 6.075724 7.523408 3.439384 1.095458 2.179434 7.252656 5.591960 7.916399 6.422467 7.532226 6.133915 7.593848 5.014637 2.507614 7.821544 8.438222 4.346855 0.000000 8.748438 6.151727 6.186075 8.048117 5.455595 6.212204 3.928689 7.153141 7.160138 6.433411 8.187937 3.441757 3.443608 7.554862 6.280343 8.353963 2.180966 2.180619 1.095542 7.087801 6.085810 7.651784 6.724773 7.469579 5.998334 8.998715 4.347411 4.349406 7.988087 9.280458 2.513509 2.512755 0.000000 5.110574 4.868773 2.555893 6.725874 3.982856 4.677651 4.594434 5.648766 5.761275 4.916864 6.683212 4.291808 5.915791 6.059839 2.169392 6.847913 5.435238 6.790192 6.591341 1.094066 3.441030 2.182973 3.920449 3.431079 4.556318 7.527361 3.448185 6.424832 6.557080 7.801573 5.625771 7.817168 7.508280 0.000000 5.099468 2.337390 2.798379 4.293016 2.738835 4.212463 2.908988 4.612310 3.714003 5.379456 6.010279 3.729926 3.243970 6.609784 2.185614 6.876904 4.619903 4.239392 4.840180 3.449933 1.091447 3.932724 2.172768 3.428267 5.531680 6.553207 4.063155 3.241701 7.540206 7.947426 5.456187 4.877941 5.787316 4.344612 0.000000 3.033193 6.442068 4.558150 8.324928 5.871663 6.905253 6.197443 7.781352 7.543348 7.323545 8.937980 5.825613 7.294293 8.532794 3.437681 9.265092 6.645691 7.964186 7.680013 2.176958 3.935300 1.093567 3.448574 2.182697 6.931837 9.694101 5.158478 7.796411 9.058794 10.244602 6.696077 8.894202 8.438424 2.520551 5.026186 0.000000 3.030042 4.800719 4.678110 6.507088 5.083210 6.575041 5.038344 7.045595 6.107126 7.616758 8.429057 5.385931 5.320097 8.909006 3.429253 9.266942 5.953746 5.896286 6.196053 3.920110 2.173392 3.447644 1.093584 2.178913 7.581193 8.944045 5.554203 5.442451 9.770548 10.337578 6.511858 6.420652 6.904855 5.013987 2.497370 4.351888 0.000000 C20H13BrO3 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 0 368.1161999999997 AuxInfo=1/0/N:19,17,18,16,14,12,13,11,10,22,23,20,21,7,24,15,8,6,9,5,1,4,3,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37BrOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s5;s5;s6;s2s4s8;s6;s8;s7;s7;s10;s3;s11s14;s12;s13;s17s18;s15;s15;s20;s21;s1s22s23;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3395014 0.0971001 0.0884562 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= 14365 NPrTT= 74064 LenC2= 12818 LenP2D= 40877. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 6.22D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 259 259 259 259 259 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1007.34080217801 -1007.24426581302 0.096536364988 -1007.52041919418 -0.276153381157 -1007.58654471813 -0.066125523949 -1007.68394408887 -0.097399370740 -1007.69192617806 -0.007982089191 -1007.69292897207 -0.001002794012 -1007.69308464973 -0.000155677663 -1007.69310858056 -0.000023930829 -1007.69311003788 -0.000001457313 -1007.69311020762 -0.000000169749 -1007.69311022561 -0.000000017991 -1007.69311022647 -0.000000000855 -1007.69311022653 -0.000000000057 -1007.69311022659 -0.000000000063 -1007.69311022660 -0.000000000012 -1007.69311023 16 9.938842804810e+02 -6.106287658276e+03 2.222419066040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=649910944. IVT= 236131 IEndB= 236131 NGot= 939524096 MDV= 299237435 LenX= 299237435 LenY= 299165705 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= 35778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523455 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=649686111. 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= 35778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 112 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 5.10D+02 1.01D+01. AX will form 112 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.10D+02 1.19D+00. 111 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 7.57D-01 1.51D-01. 111 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 9.49D-04 4.39D-03. 97 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.31D-07 3.61D-05. 18 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.24D-11 4.14D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 4.30D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 563 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.398 -28.519 192.642 -3.305 -3.700 214.088 483.129 -66.577 338.064 4.086 -24.518 498.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4550.400S 2017-12-21T03:15:41.000+01:00 -18.81583 -18.81239 -18.77786 -10.04927 -10.04370 -9.97793 -9.96145 -9.95020 -9.94684 -9.94145 -9.94109 -9.94000 -9.93816 -9.93797 -9.92558 -9.92381 -9.92375 -9.92262 -9.92233 -9.92193 -9.92163 -9.92069 -9.91761 -1.02601 -0.98844 -0.94777 -0.81741 -0.80204 -0.79554 -0.75209 -0.73293 -0.72314 -0.70451 -0.69456 -0.69137 -0.67708 -0.63985 -0.60396 -0.57948 -0.57299 -0.56736 -0.55788 -0.54587 -0.52956 -0.50565 -0.49377 -0.47039 -0.44953 -0.44437 -0.44237 -0.43246 -0.42210 -0.41689 -0.41645 -0.41244 -0.40378 -0.39670 -0.39279 -0.38958 -0.38605 -0.36473 -0.35760 -0.35165 -0.34900 -0.34093 -0.33921 -0.33620 -0.33019 -0.32082 -0.31783 -0.31194 -0.30375 -0.27184 -0.26198 -0.26028 -0.25912 -0.25267 -0.24453 -0.24319 -0.24223 -0.23639 -0.20533 -0.10613 -0.07685 -0.05793 -0.05488 -0.04920 -0.04466 -0.04213 -0.01439 0.04152 0.04609 0.05244 0.05465 0.05957 0.07295 0.07877 0.08728 0.09001 0.09856 0.09968 0.11182 0.11750 0.11848 0.12200 0.12333 0.13134 0.13386 0.14569 0.14972 0.15702 0.15840 0.17094 0.17496 0.18233 0.19398 0.19518 0.20125 0.20470 0.21312 0.22225 0.22951 0.23349 0.23737 0.24713 0.25089 0.25271 0.26192 0.26705 0.27736 0.28495 0.28542 0.29093 0.29176 0.29904 0.30485 0.32017 0.32366 0.32836 0.33109 0.33929 0.34108 0.34138 0.34361 0.34819 0.35283 0.35596 0.36200 0.36462 0.36939 0.37428 0.38106 0.38613 0.39059 0.39277 0.39736 0.39923 0.40764 0.41297 0.41360 0.41779 0.42004 0.42921 0.43072 0.43669 0.44605 0.44731 0.45404 0.46040 0.46690 0.47320 0.47570 0.48980 0.49208 0.51643 0.52841 0.53243 0.53501 0.55186 0.56020 0.57603 0.59033 0.59839 0.60341 0.60463 0.61745 0.62170 0.62782 0.64062 0.64350 0.65231 0.67371 0.67925 0.70395 0.70575 0.71602 0.73899 0.74303 0.75759 0.77648 0.78134 0.80697 0.85586 0.86215 0.89021 0.89694 0.90233 0.91164 0.91621 0.92103 0.93198 0.93394 0.94429 0.95662 0.96014 0.97847 0.98303 0.99459 1.02443 1.02550 1.04966 1.06648 1.10011 1.11119 1.13010 1.14603 1.15256 1.17087 1.18052 1.19898 1.23798 1.26821 1.27403 1.29503 1.33479 1.35787 1.38135 1.45835 1.47535 1.50927 1.69139 1.78315 1.89521 7.44698 22.24046 22.29187 22.36586 22.46483 22.50376 22.52695 22.54282 22.55361 22.55627 22.56653 22.61338 22.62183 22.63878 22.65950 22.66946 22.67743 22.68509 22.75630 22.76476 22.78412 41.53097 41.56909 41.58827 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 Br O 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 0.002028 -0.279774 -0.271064 -0.183223 -0.025685 0.388655 0.397326 0.027880 0.098714 -0.365307 -0.357345 -0.350866 -0.379322 -0.214954 0.380425 -0.216465 -0.236155 -0.215765 -0.234414 -0.396927 -0.279242 -0.153432 -0.173170 -0.238893 0.254735 0.270741 0.253106 0.265076 0.236394 0.240372 0.231744 0.232292 0.233853 0.258761 0.298218 0.251622 0.250063 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 23 24 Br O O O C C C C C C C C C C C C C C C C C C C C 0.002028 -0.279774 -0.271064 -0.183223 -0.025685 0.388655 0.397326 0.027880 0.098714 -0.110572 -0.086605 -0.097760 -0.114246 0.021439 0.380425 0.023907 -0.004412 0.016527 -0.000561 -0.138166 0.018976 0.098190 0.076894 -0.238893 0.00000 1.57243692e+00 1.20333828e+00 -1.59594172e+00 3.02398226e+02 -2.85190269e+01 1.92641922e+02 -3.30515974e+00 -3.69960486e+00 2.14088010e+02 -4.1094 -0.0004 0.0006 0.0007 4.1516 6.0894 20.6172 39.0542 44.1877 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 20.4900 39.0477 44.1737 47.5862 49.5522 65.4146 94.3293 128.6676 132.8158 185.7556 199.8366 216.2287 242.8434 282.8069 286.4829 300.2267 324.6088 347.2807 370.7024 403.1595 411.8622 413.5031 477.4732 496.3174 503.9868 517.8856 557.1102 575.6337 609.4565 614.4962 630.7297 657.9153 664.8436 671.8026 696.3809 705.3015 713.6907 751.1515 767.1681 772.3151 787.2530 816.0531 816.6057 826.4421 840.3862 860.3426 891.5833 932.8577 944.5491 948.1070 961.7677 967.0414 977.7616 986.8158 990.1211 991.3229 1000.9883 1003.3915 1005.4426 1029.7266 1034.6779 1060.0503 1085.5550 1097.5889 1111.1733 1169.6555 1172.9464 1175.0161 1175.7159 1188.2848 1194.8330 1215.1384 1258.8676 1280.2422 1293.1783 1314.9637 1368.0253 1381.7918 1397.7616 1407.0256 1435.5439 1451.6140 1461.8569 1465.9796 1480.1331 1583.7467 1592.1958 1595.1712 1610.9764 1612.4362 1618.2211 1716.1737 3130.0977 3139.1565 3139.5374 3151.4138 3152.5988 3156.6220 3161.9906 3164.3843 3165.8060 3172.8507 3174.7606 3177.0932 3196.6635 8.0960 4.2884 4.9323 6.5051 4.3818 6.1618 7.7785 7.1264 5.8867 8.9046 6.5224 6.1964 6.2108 6.2686 6.5598 6.2077 6.4667 6.9957 8.2387 2.8591 2.9874 3.2722 4.0700 3.6432 3.8000 6.0843 8.3327 8.6888 6.3347 6.4400 6.4728 7.9239 5.1319 6.1355 3.7960 1.9932 5.3473 2.6389 2.1408 7.4215 1.7857 1.5418 2.6915 1.6677 5.5159 1.2636 1.4222 1.5292 1.9028 2.3463 1.3805 1.5165 5.5428 1.4981 5.4187 4.5389 1.8696 1.3429 2.2776 2.1670 2.4627 2.3981 1.7815 1.9456 1.3365 1.6563 1.4705 1.3153 1.2240 1.2240 1.6329 3.5643 4.0238 1.4870 1.2744 1.3296 7.1736 8.8965 3.4359 8.0419 2.2114 2.4612 2.5148 2.3588 2.2643 7.1657 6.4514 6.7158 6.2148 7.6597 7.2663 12.9503 1.0851 1.0874 1.0874 1.0930 1.0906 1.0885 1.0962 1.0956 1.0907 1.1000 1.1005 1.0972 1.0951 0.0020 0.0039 0.0057 0.0087 0.0063 0.0155 0.0408 0.0695 0.0612 0.1810 0.1535 0.1707 0.2158 0.2954 0.3172 0.3297 0.4015 0.4971 0.6671 0.2738 0.2986 0.3296 0.5467 0.5288 0.5687 0.9614 1.5238 1.6963 1.3863 1.4328 1.5172 2.0208 1.3365 1.6315 1.0846 0.5842 1.6047 0.8773 0.7423 2.6081 0.6521 0.6049 1.0575 0.6711 2.2952 0.5511 0.6661 0.7841 1.0002 1.2427 0.7524 0.8356 3.1221 0.8595 3.1299 2.6281 1.1037 0.7966 1.3566 1.3538 1.5534 1.5877 1.2369 1.3810 0.9723 1.3351 1.1920 1.0699 0.9968 1.0183 1.3735 3.1008 3.7570 1.4360 1.2556 1.3545 7.9100 10.0082 3.9550 9.3802 2.6850 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