Gaussian 09 GINC-KIMIK2155 CBGUSER 000110990 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 551.7633999999999 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,11,12,9,10,15,16,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36BrBrBrBrOOO1O1C3C3CCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s5s11;s6s12;s5s7s9;s6s8s10;s9;s10;s3s11;s4s12;s17;s18s21;s11;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16513.inp" -scrdir="/scratch/" chk=000110990.chk nprocshared=12 mem=21GB #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 000110990 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 79 79 79 79 16 16 16 16 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 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 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 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 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 11 12 19 20 13 15 14 16 15 16 10 15 17 16 18 13 19 23 14 20 24 25 26 27 28 21 29 22 30 31 32 33 34 22 35 36 1.9732 1.9732 1.9527 1.9527 1.4318 1.3673 1.4317 1.3672 1.2366 1.2367 1.395 1.457 1.3949 1.4571 1.395 1.5262 1.5202 1.0952 1.5262 1.5203 1.0953 1.0965 1.0973 1.0966 1.0973 1.395 1.0872 1.3949 1.0871 1.0945 1.0938 1.0945 1.0937 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 14 10 10 15 9 9 16 1 1 1 13 13 19 2 2 2 14 14 20 5 5 5 11 11 25 6 6 6 12 12 27 5 5 7 6 6 8 9 9 21 10 10 22 3 3 3 11 11 31 4 4 4 12 12 33 17 17 22 18 18 21 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 15 16 15 17 17 16 18 18 13 19 23 19 23 23 14 20 24 20 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 9 9 8 10 10 21 29 29 22 30 30 11 31 32 31 32 32 12 33 34 33 34 34 22 35 35 21 36 36 116.7536 116.7597 121.2975 119.9961 118.7064 121.3034 119.9946 118.702 108.0162 109.2248 104.4949 111.3226 110.1291 113.3052 108.0178 109.2172 104.526 111.3273 110.0969 113.3092 109.7164 108.5772 109.0419 109.7242 110.8767 108.8618 109.7226 108.5285 109.101 109.688 110.8996 108.8573 124.1965 111.4664 124.3371 124.198 111.4621 124.3398 120.0011 120.8796 119.119 120.0076 120.7529 119.2394 111.0761 103.911 106.9887 111.4029 114.0056 108.882 111.0808 103.9115 106.9894 111.3881 114.0126 108.8839 120.0049 120.0059 119.9891 119.9956 120.008 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 16 16 16 14 14 15 15 17 17 10 10 17 17 10 10 15 15 9 9 18 18 9 9 16 16 1 1 1 19 19 19 23 23 23 1 1 1 13 13 13 23 23 23 2 2 2 20 20 20 24 24 24 2 2 2 14 14 14 24 24 24 9 9 29 29 10 10 30 30 17 17 35 35 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 21 21 21 21 13 13 13 15 15 14 14 14 16 16 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 25 26 7 9 12 27 28 8 10 16 18 16 18 5 7 5 7 21 29 21 29 6 8 6 8 22 30 22 30 5 25 26 5 25 26 5 25 26 3 31 32 3 31 32 3 31 32 6 27 28 6 27 28 6 27 28 4 33 34 4 33 34 4 33 34 22 35 22 35 21 36 21 36 18 36 18 36 179.9999 60.0882 -58.3885 0.0008 -179.9426 -179.9966 60.1615 -58.3156 -0.0083 -179.9423 -0.0217 179.9697 -179.9854 0.0061 -120.0225 60.0342 59.9416 -120.0017 -0.0047 -179.7894 -179.9693 0.246 59.9199 -120.014 -120.0717 59.9944 -0.0021 -179.9044 179.9896 0.0872 61.007 -179.7836 -59.4981 -179.0825 -59.8731 60.4124 -52.5416 66.6678 -173.0467 -84.6275 160.0452 36.3305 156.1803 40.853 -82.8617 31.4029 -83.9245 152.3608 61.0085 -179.8599 -59.5889 -179.0865 -59.9549 60.3161 -52.5612 66.5704 -173.1586 -84.6296 160.0485 36.3378 156.1782 40.8563 -82.8544 31.4368 -83.885 152.4042 -0.0007 -179.9547 179.7878 -0.1662 -0.0033 -179.9858 179.9005 -0.0819 0.0047 179.9871 179.9588 -0.0588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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 36 36 36 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= 12246 NPrTT= 59784 LenC2= 11103 LenP2D= 34485. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 6.34D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00316 0.00402 0.00444 0.00507 0.00673 0.00975 0.01317 0.01889 0.02022 0.02135 0.02149 0.02157 0.02159 0.02161 0.02174 0.02463 0.02881 0.04170 0.04438 0.04566 0.05110 0.05260 0.05334 0.05410 0.05484 0.05593 0.05641 0.05704 0.05758 0.05833 0.06493 0.07271 0.09258 0.09453 0.11227 0.11370 0.13656 0.13907 0.15090 0.15263 0.15668 0.15772 0.15886 0.15969 0.15999 0.16006 0.16009 0.16035 0.16074 0.16424 0.17346 0.17541 0.21366 0.22001 0.22233 0.22314 0.22566 0.22834 0.23229 0.23524 0.24240 0.24473 0.25014 0.25154 0.25251 0.25687 0.28946 0.29146 0.30059 0.30494 0.30594 0.31014 0.33915 0.34007 0.34032 0.34157 0.34215 0.34249 0.34324 0.34372 0.34411 0.34487 0.35128 0.35167 0.35271 0.35297 0.36040 0.37827 0.39624 0.40670 0.41906 0.42972 0.45603 0.46401 0.46617 0.47608 0.50371 0.51133 0.59763 0.87710 0.88107 RFO step: Lambda=-3.32227183D-08. 1 2 3 0.00135818 0.00000152 0.00000000 0.00000068 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.83270 3.84306 3.80889 3.81163 2.79132 2.66268 2.79701 2.63492 2.36727 2.36626 2.69574 2.82355 2.68031 2.83642 2.67226 2.90486 2.89007 2.08180 2.89426 2.88815 2.08166 2.09191 2.08697 2.09318 2.08671 2.66441 2.06490 2.66750 2.06830 2.08617 2.07882 2.08523 2.07919 2.67063 2.06887 2.06908 2.04643 2.02096 2.10627 2.08170 2.09148 2.15635 2.08763 2.03914 1.90779 1.93138 1.81561 1.93313 1.92348 1.94897 1.91445 1.92386 1.81590 1.93474 1.91659 1.95475 1.90127 1.85208 1.91555 1.90971 1.96291 1.91894 1.86863 1.89198 1.90960 1.92686 1.96239 1.90292 2.14214 1.93844 2.20166 2.15763 1.93839 2.18482 2.10624 2.07149 2.10534 2.10500 2.07424 2.10388 1.96091 1.82577 1.84624 1.93148 1.96397 1.92909 1.96625 1.82192 1.84437 1.92480 1.96877 1.93104 2.09266 2.09197 2.09846 2.09221 2.09148 2.09949 -2.17262 2.05615 -0.01653 -0.03983 -3.13744 2.69949 0.62070 -1.45256 0.21989 -2.99194 0.15084 -3.00443 -3.08357 0.04434 -2.86823 0.31919 0.36671 -2.72907 -0.01777 3.14026 3.03180 -0.09336 0.92756 -2.28559 -2.20070 0.86933 -0.03795 3.11529 3.09086 -0.03908 1.16752 -3.09804 -0.96011 -2.98318 -0.96556 1.17237 -0.81765 1.19997 -2.94529 -1.25105 2.99842 0.83059 2.91349 0.87978 -1.28806 0.76262 -1.27110 2.84425 1.22521 -3.00185 -0.87253 -2.92941 -0.87328 1.25604 -0.76023 1.29589 -2.85797 -1.21403 3.04126 0.87240 2.94610 0.91820 -1.25065 0.79882 -1.22908 2.88525 -0.01577 3.14094 3.10907 -0.01740 0.00437 -3.13303 3.13411 -0.00329 0.02261 -3.12319 -3.13416 0.00322 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -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 -0.00001 0.00000 -0.00002 -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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 -0.00003 0.00003 -0.00001 -0.00005 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00005 0.00005 0.00004 -0.00001 0.00005 0.00002 0.00002 0.00001 0.00001 0.00004 0.00000 0.00000 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00020 -0.00002 -0.00018 -0.00008 0.00009 0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00009 -0.00005 0.00002 0.00006 -0.00007 0.00006 0.00003 0.00005 0.00000 -0.00007 0.00008 0.00003 -0.00003 0.00006 -0.00005 -0.00008 -0.00001 0.00000 0.00001 -0.00002 0.00007 -0.00004 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00003 0.00004 0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00007 0.00004 -0.00003 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00014 -0.00011 0.00020 0.00021 -0.00072 -0.00084 -0.00074 -0.00047 -0.00038 0.00024 0.00011 0.00021 0.00008 0.00015 0.00016 0.00018 0.00019 -0.00006 -0.00002 -0.00009 -0.00005 -0.00064 -0.00056 -0.00052 -0.00043 -0.00004 -0.00004 -0.00016 -0.00016 0.00009 0.00015 0.00010 0.00015 0.00021 0.00016 0.00011 0.00017 0.00012 0.00020 0.00015 0.00019 0.00024 0.00020 0.00024 0.00028 0.00024 0.00028 0.00008 0.00020 0.00010 0.00010 0.00022 0.00012 0.00016 0.00027 0.00018 0.00059 0.00053 0.00059 0.00057 0.00051 0.00057 0.00053 0.00047 0.00053 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00005 0.00001 -0.00008 -0.00005 0.00004 -0.00009 -0.00013 0.00002 0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00005 0.00003 -0.00004 0.00001 0.00003 0.00005 0.00004 -0.00008 -0.00003 -0.00001 -0.00008 0.00004 -0.00003 0.00006 0.00001 0.00000 -0.00006 0.00013 0.00008 -0.00011 -0.00001 -0.00003 0.00009 -0.00002 -0.00007 -0.00006 -0.00002 0.00008 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00005 -0.00008 0.00001 -0.00004 0.00011 -0.00003 0.00008 -0.00007 -0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00111 -0.00117 -0.00117 0.00000 0.00005 -0.00034 -0.00025 -0.00034 0.00025 0.00024 0.00010 0.00013 0.00006 0.00008 0.00025 0.00030 0.00029 0.00034 -0.00003 0.00001 -0.00007 -0.00003 -0.00021 -0.00022 -0.00023 -0.00024 -0.00010 -0.00003 -0.00008 -0.00001 0.00025 0.00029 0.00034 0.00033 0.00036 0.00041 0.00032 0.00036 0.00041 0.00041 0.00041 0.00051 0.00033 0.00034 0.00044 0.00036 0.00037 0.00047 0.00056 0.00063 0.00050 0.00060 0.00066 0.00054 0.00051 0.00057 0.00045 0.00010 0.00012 0.00025 0.00008 0.00009 0.00023 0.00018 0.00020 0.00033 0.00000 -0.00006 -0.00005 -0.00010 0.00007 0.00005 0.00000 -0.00003 -0.00002 0.00001 0.00004 0.00006 -0.00008 0.00004 -0.00009 -0.00010 0.00000 -0.00011 -0.00017 0.00000 0.00004 0.00001 0.00002 0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00003 0.00002 0.00009 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 0.00005 0.00000 0.00001 -0.00002 0.00018 -0.00003 -0.00015 -0.00006 0.00012 -0.00002 0.00003 -0.00006 -0.00001 0.00006 0.00008 -0.00004 -0.00012 -0.00001 0.00004 -0.00015 0.00010 0.00000 0.00011 0.00001 -0.00007 0.00001 0.00017 0.00005 -0.00005 -0.00006 -0.00011 0.00009 -0.00003 -0.00006 -0.00008 0.00005 0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00009 0.00005 0.00004 -0.00011 -0.00001 -0.00004 0.00018 0.00001 0.00004 -0.00013 -0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00119 -0.00131 -0.00128 0.00020 0.00026 -0.00106 -0.00109 -0.00109 -0.00022 -0.00014 0.00034 0.00024 0.00026 0.00016 0.00040 0.00045 0.00047 0.00053 -0.00009 -0.00001 -0.00016 -0.00008 -0.00085 -0.00077 -0.00076 -0.00068 -0.00014 -0.00008 -0.00023 -0.00017 0.00034 0.00044 0.00044 0.00047 0.00057 0.00057 0.00043 0.00053 0.00053 0.00061 0.00057 0.00071 0.00058 0.00054 0.00068 0.00064 0.00060 0.00075 0.00064 0.00082 0.00060 0.00070 0.00088 0.00066 0.00067 0.00085 0.00063 0.00069 0.00064 0.00084 0.00065 0.00060 0.00080 0.00071 0.00067 0.00086 0.00000 -0.00002 -0.00008 -0.00010 0.00005 0.00005 -0.00002 -0.00002 0.00002 0.00003 0.00004 0.00004 3.83262 3.84309 3.80880 3.81153 2.79132 2.66257 2.79684 2.63492 2.36731 2.36627 2.69576 2.82358 2.68028 2.83645 2.67229 2.90488 2.89005 2.08183 2.89435 2.88811 2.08166 2.09193 2.08697 2.09319 2.08674 2.66443 2.06492 2.66752 2.06831 2.08618 2.07884 2.08522 2.07921 2.67063 2.06888 2.06909 2.04646 2.02101 2.10628 2.08171 2.09146 2.15652 2.08760 2.03899 1.90773 1.93150 1.81559 1.93316 1.92342 1.94896 1.91451 1.92393 1.81586 1.93462 1.91659 1.95479 1.90112 1.85218 1.91556 1.90983 1.96291 1.91887 1.86864 1.89215 1.90965 1.92681 1.96234 1.90281 2.14223 1.93841 2.20160 2.15755 1.93844 2.18486 2.10626 2.07147 2.10534 2.10501 2.07422 2.10390 1.96100 1.82582 1.84628 1.93137 1.96396 1.92905 1.96644 1.82193 1.84441 1.92468 1.96871 1.93100 2.09265 2.09197 2.09846 2.09221 2.09147 2.09950 -2.17381 2.05484 -0.01781 -0.03963 -3.13718 2.69843 0.61961 -1.45364 0.21967 -2.99208 0.15118 -3.00419 -3.08331 0.04450 -2.86783 0.31964 0.36718 -2.72854 -0.01786 3.14024 3.03164 -0.09345 0.92671 -2.28636 -2.20146 0.86865 -0.03810 3.11521 3.09063 -0.03925 1.16787 -3.09760 -0.95968 -2.98270 -0.96499 1.17294 -0.81722 1.20050 -2.94476 -1.25044 2.99899 0.83129 2.91407 0.88032 -1.28738 0.76326 -1.27049 2.84500 1.22585 -3.00103 -0.87192 -2.92871 -0.87240 1.25670 -0.75957 1.29673 -2.85735 -1.21333 3.04190 0.87324 2.94675 0.91880 -1.24986 0.79953 -1.22842 2.88611 -0.01577 3.14093 3.10899 -0.01750 0.00442 -3.13299 3.13410 -0.00331 0.02263 -3.12317 -3.13412 0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.006653 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.463370e-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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 11 12 19 20 13 15 14 16 15 16 10 15 17 16 18 13 19 23 14 20 24 25 26 27 28 21 29 22 30 31 32 33 34 22 35 36 2.0282 2.0337 2.0156 2.017 1.4771 1.409 1.4801 1.3943 1.2527 1.2522 1.4265 1.4942 1.4184 1.501 1.4141 1.5372 1.5294 1.1016 1.5316 1.5283 1.1016 1.107 1.1044 1.1077 1.1042 1.4099 1.0927 1.4116 1.0945 1.104 1.1001 1.1035 1.1003 1.4132 1.0948 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 10 10 15 9 9 16 1 1 1 13 13 19 2 2 2 14 14 20 5 5 5 11 11 25 6 6 6 12 12 27 5 5 7 6 6 8 9 9 21 10 10 22 3 3 3 11 11 31 4 4 4 12 12 33 17 17 22 18 18 21 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 15 16 15 17 17 16 18 18 13 19 23 19 23 23 14 20 24 20 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 9 9 8 10 10 21 29 29 22 30 30 11 31 32 31 32 32 12 33 34 33 34 34 22 35 35 21 36 36 117.2517 115.7926 120.6805 119.2728 119.8332 123.5495 119.6123 116.8339 109.3084 110.6598 104.0268 110.7602 110.2071 111.6678 109.69 110.2289 104.0435 110.8526 109.8127 111.9989 108.9347 106.1163 109.7532 109.4186 112.4662 109.9473 107.0645 108.4026 109.4121 110.4011 112.4368 109.0295 122.7358 111.0643 126.146 123.6229 111.0618 125.1809 120.6788 118.6875 120.6269 120.6075 118.8455 120.5437 112.352 104.6091 105.7817 110.6656 112.5272 110.5287 112.6581 104.3882 105.6747 110.2832 112.802 110.6405 119.9006 119.8611 120.2326 119.8749 119.8327 120.2919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 16 16 16 14 14 15 15 17 17 10 10 17 17 10 10 15 15 9 9 18 18 9 9 16 16 1 1 1 19 19 19 23 23 23 1 1 1 13 13 13 23 23 23 2 2 2 20 20 20 24 24 24 2 2 2 14 14 14 24 24 24 9 9 29 29 10 10 30 30 17 17 35 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 21 21 21 13 13 13 15 15 14 14 14 16 16 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 25 26 7 9 12 27 28 8 10 16 18 16 18 5 7 5 7 21 29 21 29 6 8 6 8 22 30 22 30 5 25 26 5 25 26 5 25 26 3 31 32 3 31 32 3 31 32 6 27 28 6 27 28 6 27 28 4 33 34 4 33 34 4 33 34 22 35 22 35 21 36 21 36 18 36 18 -124.4819 117.8086 -0.9468 -2.2822 -179.7621 154.6694 35.5636 -83.2253 12.5988 -171.4255 8.6428 -172.141 -176.6756 2.5406 -164.3372 18.288 21.0108 -156.364 -1.018 179.9234 173.7094 -5.3492 53.1455 -130.9546 -126.0909 49.8091 -2.1745 178.4928 177.0934 -2.2393 66.8942 -177.5048 -55.0105 -170.9235 -55.3224 67.1719 -46.8481 68.753 -168.7527 -71.6798 171.7968 47.589 166.9309 50.4076 -73.8002 43.6949 -72.8284 162.9638 70.1995 -171.9934 -49.992 -167.8426 -50.0355 71.9659 -43.5583 74.2488 -163.7498 -69.5586 174.2511 49.9851 168.7991 52.6088 -71.6573 45.7691 -70.4212 165.3127 -0.9036 179.9628 178.1367 -0.997 0.2502 -179.5097 179.5715 -0.1884 1.2956 -178.9456 -179.574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 551.7633999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,11,12,9,10,15,16,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36BrBrBrBrOOO1O1C3C3CCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s5s11;s6s12;s5s7s9;s6s8s10;s9;s10;s3s11;s4s12;s17;s18s21;s11;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568468 0.000000 3.795370 8.230178 0.000000 5.566928 3.795398 8.033255 0.000000 3.122134 5.295961 5.245447 6.705978 0.000000 4.818055 3.122276 8.052182 5.245582 3.491327 0.000000 5.075271 5.948696 6.894120 6.866843 2.302046 3.233485 0.000000 6.978474 5.075415 9.905716 6.894254 4.935278 2.302017 3.672915 0.000000 5.059416 5.559715 7.539008 7.734029 2.334598 2.951862 2.384266 3.460159 0.000000 5.741907 5.059448 8.627477 7.539113 3.428002 2.334588 3.088296 2.384420 1.395024 0.000000 1.973178 5.998399 2.873882 6.523943 2.419431 5.264421 4.222108 7.064401 4.740373 5.771676 0.000000 4.623438 1.973215 7.857312 2.873987 4.726467 2.419446 4.764519 4.222154 5.140598 4.740351 5.511548 0.000000 2.843509 5.707499 4.218401 6.283056 1.431764 4.259417 2.718888 5.788436 3.662942 4.684479 1.526204 4.870911 0.000000 5.374930 2.843545 8.554433 4.218478 4.536777 1.431701 4.022989 2.718955 4.311192 3.662953 5.932727 1.526173 4.963305 0.000000 4.344348 5.472411 6.494823 6.956137 1.367292 2.944877 1.236647 3.826237 1.456985 2.486085 3.691572 4.676699 2.383676 4.056985 0.000000 5.852325 4.344406 8.881454 6.494917 3.874262 1.367225 3.092429 1.236663 2.486264 1.457108 6.019712 3.691547 4.844055 2.383645 2.908968 0.000000 5.527508 6.579847 7.680671 8.941843 2.908507 4.254884 3.430294 4.673522 1.394899 2.416097 5.091626 6.395568 4.262885 5.653070 2.453753 3.759910 0.000000 6.730333 5.715987 9.704880 8.602662 4.589200 3.402836 4.412753 3.044493 2.416164 1.394998 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7.662452 2.179296 7.166974 2.703879 7.943892 5.166665 7.990588 6.632465 8.866870 1.103951 7.837473 7.994692 9.016393 2.626711 6.072441 2.437159 3.126388 8.048869 8.984825 5.893316 9.810236 0.000000 3.023660 6.504455 2.545338 5.548149 4.279853 6.711590 4.965847 8.391963 6.452797 7.483200 2.199592 5.908258 2.917543 6.921837 5.085697 7.491194 7.001344 8.800912 1.100062 6.378196 8.391095 9.203719 3.102926 4.861432 3.251445 2.833600 7.066541 7.925576 6.492662 9.625294 1.811236 0.000000 5.579124 3.933966 8.583523 2.528267 6.447143 4.002942 4.544430 4.898024 6.406120 6.109212 6.703592 2.173177 6.283001 2.711610 5.579403 4.840766 7.794257 7.306515 7.207480 1.103455 8.756177 8.544779 7.607502 2.608567 7.165218 5.364254 2.417759 3.204327 8.228039 7.391916 7.908311 6.518184 0.000000 5.892982 3.040668 9.099993 2.545219 7.303344 4.268641 5.659277 5.462404 7.071058 6.624256 7.430440 2.202222 7.283185 2.900556 6.468501 5.333187 8.414231 7.672077 8.024247 1.100261 9.247682 8.922716 8.215561 3.111366 8.282361 6.519904 3.173992 2.857225 8.921142 7.638889 8.877112 7.389424 1.812216 0.000000 7.267938 8.431640 9.372160 10.777990 4.782171 6.070522 5.803193 6.228919 3.446946 3.930305 6.861072 8.213221 6.200567 7.536372 4.690820 5.428091 2.173398 3.438675 8.281355 9.668008 1.094800 2.180343 6.381403 7.762336 6.357779 6.831974 7.829234 8.015521 2.511785 4.349330 8.376419 8.955707 9.804806 10.288002 0.000000 8.244694 8.204526 11.023977 10.835811 6.090422 5.578059 6.222858 5.107876 3.933062 3.443506 8.318641 7.970287 7.555277 6.926341 5.421261 4.657666 3.437831 2.174657 9.805886 9.356515 2.181070 1.094912 8.056344 7.842740 7.929820 7.895166 7.196703 7.103282 4.347572 2.512499 10.055577 10.279554 9.466745 9.764001 2.516762 0.000000 0.1219742 0.0982595 0.0621384 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 59784 LenC2= 11046 LenP2D= 34295. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 7.21D-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= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -894.863565991178 -894.706559873592 0.157006117586 -895.061505497689 -0.354945624097 -895.082268835773 -0.020763338084 -895.208052575177 -0.125783739404 -895.213790396564 -0.005737821387 -895.214249393672 -0.000458997108 -895.214399337479 -0.000149943807 -895.214404100962 -0.000004763484 -895.214404330804 -0.000000229842 -895.214404442136 -0.000000111331 -895.214404449390 -0.000000007254 -895.214404449697 -0.000000000307 -895.214404449707 -0.000000000010 -895.214404449685 0.000000000023 -895.214404450 15 8.568844973379e+02 -5.407861250280e+03 1.986334307979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516430063. IVT= 213670 IEndB= 213670 NGot= 2818572288 MDV= 2310239238 LenX= 2310239238 LenY= 2310175293 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. -6.08880084e-01 5.46033491e-01 -4.50523298e-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 35 35 35 35 8 8 8 8 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 0.001438613 -0.010866005 0.017591530 0.000370211 0.000795869 0.020942985 0.014504863 0.013295668 0.011278977 0.022547411 -0.000918746 0.004172867 -0.004143236 0.011444028 0.021513277 0.013969290 0.014872011 0.014310304 0.008991152 -0.009777422 -0.025812356 -0.010823766 -0.019741043 -0.011743101 -0.000642877 0.008484288 0.010497939 -0.005158629 0.002905008 0.003753182 -0.007289711 -0.003171227 -0.004990765 -0.009024552 0.002379344 -0.004000156 0.017557690 0.000314297 -0.010015693 0.007398654 -0.017916247 -0.007384668 -0.003085290 -0.003289460 -0.000265944 -0.003657396 0.000329817 -0.006147443 0.000059053 0.011541020 0.003049284 -0.010644675 -0.005259993 0.002112305 -0.004603157 -0.001181350 -0.010180111 -0.007576990 -0.000685081 -0.008456499 -0.003692427 0.010246710 0.002434236 -0.009141739 -0.000488041 0.005674891 0.000594750 0.004863806 -0.000695738 0.003772978 0.001897232 -0.002404312 0.001632179 0.003791019 -0.007725552 0.002861883 -0.004468547 -0.004159241 0.000746590 -0.001848870 -0.008197861 -0.003119145 -0.005643903 -0.000708129 0.004551610 0.002833853 -0.001288429 -0.000830095 -0.005590931 -0.000787465 -0.003087310 0.000811268 -0.006687071 -0.000739231 -0.004551126 0.001616586 -0.003757587 0.000342369 -0.006275828 -0.003090957 -0.000966236 0.003675508 -0.001917492 0.005484974 0.001929141 -0.004970663 -0.000268354 0.003373352 0.025812356 0.008234869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.240698759331 -895.240761635158 -0.000062875827 -895.240761688627 -0.000000053469 -895.240762074613 -0.000000385986 -895.240762234024 -0.000000159411 -895.240762244645 -0.000000010622 -895.240762245413 -0.000000000768 -895.240762245513 -0.000000000100 -895.240762245527 -0.000000000014 -895.240762246 9 8.556252552541e+02 -5.378936018574e+03 1.973005801944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516430063. IVT= 213670 IEndB= 213670 NGot= 2818572288 MDV= 2310239238 LenX= 2310239238 LenY= 2310175293 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. (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 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3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 1.21659 0.77111 1.37150 1.04164 1.23340 0.53547 0.26521 0.43353 0.02660 0.01950 0.03389 1.21463 0.77036 1.36226 1.36086 0.92629 0.53688 0.54164 0.18105 0.03346 0.03847 0.01995 1.21478 0.77012 1.17528 1.32969 1.14285 0.39669 0.51472 0.35244 0.02303 0.02252 0.02011 1.21444 0.76958 0.91761 1.35973 1.37137 0.16875 0.55145 0.54601 0.02110 0.02667 0.02445 1.13239 0.85929 0.94805 0.90678 1.01807 1.16544 1.23455 0.22720 0.34582 0.43769 1.13242 0.85924 0.95298 0.90261 1.10451 1.10080 1.20927 0.27340 0.30273 0.39880 1.13252 0.85914 0.97358 0.87069 1.24640 1.09195 1.03939 0.41386 0.30550 0.31514 1.13255 0.85913 0.97735 0.86484 1.15009 1.18437 1.03676 0.37088 0.33285 0.31815 1.17433 0.81380 0.75164 0.49922 0.86679 0.92551 0.81808 -0.01707 -0.13616 0.17203 1.17433 0.81379 0.75539 0.46238 0.91463 0.88942 0.80176 -0.08957 -0.12855 0.16458 1.17451 0.81404 0.72791 0.71719 0.87627 0.80329 0.86404 0.06796 0.17108 0.16861 1.17451 0.81400 0.72761 0.73064 0.88397 0.94984 0.71028 0.10471 0.21476 0.09947 1.17440 0.81412 0.74460 0.62520 0.70317 0.99958 0.88707 0.01421 0.22465 0.09518 1.17440 0.81415 0.74738 0.61668 0.85539 0.77166 0.96270 0.03559 0.06022 0.17154 1.17462 0.81374 0.80342 0.26661 0.86818 0.77983 0.79388 0.07949 0.08874 0.12539 1.17459 0.81377 0.80249 0.28599 0.78360 0.89836 0.76784 0.11441 0.08238 0.13581 1.17440 0.81397 0.75637 0.56101 0.91763 0.92964 0.75863 0.07486 0.14081 0.19494 1.17439 0.81399 0.75572 0.56204 0.89962 0.93911 0.77064 0.09999 0.14910 0.20571 1.17443 0.81417 0.72492 0.80881 0.81624 0.95553 0.82398 0.10877 0.28867 0.15333 1.17444 0.81416 0.72487 0.81268 0.71507 0.92779 0.95121 0.11594 0.18819 0.24207 1.17442 0.81413 0.75722 0.52983 0.89823 0.93423 0.77164 0.00804 0.11772 0.21431 1.17443 0.81412 0.75951 0.52864 0.92666 0.90625 0.76519 0.15153 -0.02705 0.21748 0.50702 0.16787 0.50330 0.16132 0.51132 0.25257 0.50308 0.22352 0.50628 0.24800 0.50991 0.23187 0.51149 0.21623 0.51205 0.22122 0.50765 0.20962 0.50646 0.17965 0.50686 0.20489 0.50708 0.18919 0.51437 0.24464 0.51422 0.24304 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 Br Br Br Br O O O O 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 0.051569 0.014142 0.037774 0.028845 -0.275280 -0.236759 -0.248181 -0.226975 0.131824 0.241836 -0.384903 -0.409787 -0.282177 -0.209707 0.206092 0.140767 -0.322256 -0.370322 -0.668838 -0.666411 -0.219762 -0.216773 0.325109 0.335376 0.236115 0.273395 0.245722 0.258229 0.272273 0.266725 0.282725 0.313897 0.288250 0.303736 0.240995 0.242738 0.00000 -1.15640985e+00 1.39557967e+00 -8.74166140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9393 3.5472 -2.2219 5.1146 -171.3707 -150.5975 -171.9418 -1.8211 -20.5877 -1.5101 -6.7340 14.0392 -7.3052 -1.8211 -20.5877 -1.5101 -561.3406 130.5249 -121.0952 -174.7761 99.9044 -31.3827 -127.5511 59.2327 -61.5012 -14.0820 -9200.4335 -6141.7436 -1173.7900 -182.2610 -530.9535 30.5226 66.1464 -232.9343 3.3405 -2790.5222 -1719.9406 -1265.4812 -49.0995 -196.4934 24.9857 0 -895.2407622 5.654E-9 1.479E-5 -5.0065675,10.4377941,-5.4312266,-1.35395,-15.306428,-1.1227513 C01 [X(C14H14Br4O4)] -1.1564098 1.3955797 -0.8741661 @ 0.000000277 0.000015883 0.000005827 0.000014822 0.000011395 0.000003561 -0.000007410 0.000006491 -0.000011850 0.000000062 -0.000001755 0.000003841 -0.000025296 -0.000027137 0.000000916 0.000036088 -0.000043998 -0.000008732 -0.000000279 -0.000026266 -0.000020997 0.000019609 -0.000010456 0.000006617 -0.000015276 0.000019599 0.000002799 0.000016401 0.000001242 0.000004491 0.000011285 -0.000012177 -0.000016026 0.000018986 -0.000007815 0.000003529 -0.000007467 0.000010392 -0.000008851 -0.000047061 0.000052962 0.000011237 0.000029501 0.000049821 0.000018234 -0.000028732 -0.000015671 0.000002466 0.000002330 -0.000016236 -0.000000729 -0.000005365 -0.000011458 -0.000009204 0.000003052 0.000014243 0.000025193 0.000025041 0.000019423 0.000006988 -0.000007747 -0.000000797 -0.000004494 -0.000003595 -0.000003444 0.000004049 -0.000013044 0.000007455 0.000000930 -0.000000628 0.000001910 0.000002255 -0.000006059 -0.000000622 -0.000010279 -0.000003329 -0.000003806 -0.000002218 0.000011450 -0.000016447 0.000002177 0.000006351 -0.000009655 0.000002740 -0.000002858 0.000002430 -0.000005632 0.000000897 -0.000008425 0.000001602 -0.000013186 0.000008494 -0.000008382 -0.000004311 0.000003208 -0.000011649 0.000003393 0.000004085 0.000006028 0.000001255 -0.000001211 0.000005643 -0.000005176 -0.000003319 -0.000002779 -0.000003980 -0.000008337 0.000000701 551.7633999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,11,12,9,10,15,16,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36BrBrBrBrOOO1O1C3C3CCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s5s11;s6s12;s5s7s9;s6s8s10;s9;s10;s3s11;s4s12;s17;s18s21;s11;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000110990 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H14Br4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 551.7633999999999 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,11,12,9,10,15,16,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36BrBrBrBrOOO1O1C3C3CCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s5s11;s6s12;s5s7s9;s6s8s10;s9;s10;s3s11;s4s12;s17;s18s21;s11;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21851.inp" -scrdir="/scratch/" chk=000110990-Freq.chk nprocshared=12 mem=21GB #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 000110990 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 79 79 79 79 16 16 16 16 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 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 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 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 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000046 0.106493 0.028680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.452622e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.0641692776 252 564 252 79 79 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 36 36 36 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 0 551.7633999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,11,12,9,10,15,16,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36BrBrBrBrOOO1O1C3C3CCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s5s11;s6s12;s5s7s9;s6s8s10;s9;s10;s3s11;s4s12;s17;s18s21;s11;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.003043 0.000000 3.731133 7.524055 0.000000 4.818449 3.698146 7.272498 0.000000 3.276806 5.854433 5.371793 6.872118 0.000000 4.565242 3.295641 8.177184 5.341165 4.198990 0.000000 3.986414 5.080851 6.790876 5.664042 2.337443 2.797594 0.000000 6.681933 5.410037 10.093183 6.935485 5.422119 2.333597 3.630431 0.000000 4.747229 5.666007 7.587099 7.485417 2.394002 3.006224 2.451500 3.622272 0.000000 5.559074 5.444944 8.742411 7.521360 3.712830 2.387747 2.989800 2.446754 1.426523 0.000000 2.028177 5.880501 2.957372 6.215273 2.453230 5.561151 3.937836 7.282000 4.688338 5.866340 0.000000 4.054976 2.033658 7.550772 2.962994 5.151798 2.422170 3.696427 4.208847 4.974788 4.730685 5.501187 0.000000 2.922016 6.110175 4.339471 6.362751 1.477104 4.978273 2.775363 6.312292 3.769276 4.977834 1.537185 5.285254 0.000000 5.014487 2.929228 8.607522 4.343436 5.227525 1.480114 3.465223 2.759218 4.376596 3.751585 6.209931 1.531578 5.690524 0.000000 3.782653 5.309961 6.504021 6.466117 1.409030 3.034323 1.252704 4.023823 1.494160 2.538234 3.551856 4.346053 2.464395 4.101845 0.000000 5.586079 4.670651 9.020179 6.518223 4.371884 1.394339 2.869725 1.252173 2.579641 1.500970 6.212690 3.670860 5.350550 2.435340 3.024675 0.000000 5.383255 6.743542 7.767241 8.721236 2.746947 4.324146 3.667881 4.833316 1.418360 2.454667 5.013562 6.282573 4.209953 5.744170 2.520479 3.858204 0.000000 6.765291 6.401905 9.893348 8.791006 4.843882 3.491606 4.374337 3.026014 2.455240 1.414099 7.058599 5.910049 6.211808 4.798377 3.825080 2.483710 2.819344 0.000000 2.939593 6.789979 2.015575 6.373575 3.806520 6.800032 5.004282 8.487290 6.112754 7.273600 1.529361 6.339852 2.523584 7.234229 4.856004 7.498801 6.454538 8.512246 0.000000 5.056616 2.936152 8.207134 2.017026 6.369784 3.780597 4.728568 5.111539 6.350165 6.070268 6.457702 1.528341 6.257095 2.519529 5.590791 4.862290 7.695999 7.242743 7.021561 0.000000 6.608604 7.516966 9.035245 9.824248 4.153931 5.008844 4.866986 5.151919 2.457723 2.835535 6.363254 7.199503 5.617963 6.466223 3.817782 4.333673 1.409946 2.444819 7.820711 8.638896 0.000000 7.223193 7.373739 10.027287 9.859673 5.024222 4.675981 5.150267 4.405579 2.838193 2.454567 7.274069 7.044222 6.482837 6.070902 4.327209 3.797125 2.443721 1.411583 8.754738 8.443937 1.413234 0.000000 2.531841 6.348295 3.011241 7.128670 2.605911 5.992744 4.552830 7.715712 4.745058 6.006132 1.101643 6.209495 2.178629 6.822534 3.883027 6.575046 4.771726 7.052619 2.190139 7.294378 6.031190 7.067495 0.000000 3.150437 2.537010 6.572088 3.040242 4.228901 2.534377 2.950478 4.437409 4.462783 4.529237 4.443409 1.101565 4.222244 2.168611 3.586422 3.719702 5.722321 5.833876 5.267782 2.193300 6.790893 6.842348 5.207447 0.000000 3.921943 7.215173 4.530690 7.291485 2.077272 5.913520 3.476743 7.008225 4.326936 5.614757 2.172522 6.322950 1.106991 6.654046 3.137824 6.115013 4.532842 6.763339 2.724975 7.233964 5.904062 6.890154 2.569269 5.262028 0.000000 3.062842 5.773663 4.803207 5.570783 2.122293 4.632198 2.276706 5.884698 3.981400 4.977058 2.209083 4.654329 1.104376 5.101512 2.504710 5.051411 4.726827 6.315778 2.865430 5.454986 6.123007 6.803425 3.107148 3.587222 1.810863 0.000000 5.574482 3.931430 8.988197 4.543643 5.408595 2.110163 3.308880 2.485281 4.579197 3.949055 6.512993 2.180685 5.781992 1.107661 4.191259 2.543723 5.991995 5.023222 7.444532 2.696851 6.743062 6.335113 7.212727 2.610885 6.643604 5.057942 0.000000 5.849824 3.025796 9.508924 4.822530 6.191089 2.120497 4.508017 2.978631 5.099394 4.250334 7.186746 2.203643 6.737181 1.104241 5.049354 2.893700 6.407471 5.048562 8.235985 2.900747 6.949931 6.368144 7.741249 3.091747 7.713515 6.189458 1.801076 0.000000 5.170696 7.176649 7.073327 8.928868 2.364791 5.044367 3.924146 5.747497 2.166488 3.438701 4.448952 6.739837 3.716951 6.406918 2.709325 4.740219 1.092696 3.911839 5.823715 8.123958 2.179835 3.438387 4.072541 6.035908 3.864799 4.436373 6.646519 7.162299 0.000000 7.515741 6.590344 10.800023 9.047601 5.819840 3.725358 5.053025 2.802835 3.441089 2.165874 7.975613 6.109847 7.133329 4.830598 4.697519 2.647565 3.913791 1.094500 9.412215 7.345558 3.440735 2.181924 8.027293 6.221037 7.728092 7.132743 5.025429 4.861149 5.006216 0.000000 3.935669 7.766641 2.530553 7.248587 4.033933 7.448692 5.343303 8.935485 6.417889 7.662451 2.179295 7.166973 2.703879 7.943891 5.166664 7.990588 6.632464 8.866869 1.103951 7.837473 7.994693 9.016393 2.626711 6.072441 2.437158 3.126388 8.048869 8.984824 5.893316 9.810236 0.000000 3.023660 6.504455 2.545339 5.548149 4.279853 6.711590 4.965848 8.391962 6.452797 7.483200 2.199593 5.908258 2.917544 6.921837 5.085697 7.491194 7.001344 8.800911 1.100063 6.378196 8.391096 9.203720 3.102927 4.861432 3.251445 2.833600 7.066541 7.925576 6.492663 9.625294 1.811236 0.000000 5.579125 3.933966 8.583523 2.528268 6.447143 4.002941 4.544429 4.898023 6.406120 6.109212 6.703593 2.173176 6.283000 2.711609 5.579403 4.840765 7.794257 7.306514 7.207480 1.103456 8.756177 8.544779 7.607502 2.608567 7.165218 5.364254 2.417758 3.204326 8.228039 7.391916 7.908310 6.518184 0.000000 5.892982 3.040668 9.099994 2.545220 7.303344 4.268641 5.659277 5.462404 7.071058 6.624257 7.430440 2.202222 7.283185 2.900556 6.468501 5.333187 8.414231 7.672077 8.024248 1.100261 9.247682 8.922716 8.215562 3.111366 8.282361 6.519905 3.173992 2.857224 8.921143 7.638889 8.877112 7.389425 1.812217 0.000000 7.267939 8.431641 9.372160 10.777990 4.782172 6.070522 5.803193 6.228918 3.446946 3.930304 6.861073 8.213221 6.200567 7.536372 4.690820 5.428091 2.173398 3.438675 8.281355 9.668008 1.094800 2.180343 6.381403 7.762336 6.357780 6.831974 7.829235 8.015522 2.511785 4.349329 8.376419 8.955708 9.804805 10.288002 0.000000 8.244694 8.204526 11.023977 10.835811 6.090422 5.578059 6.222858 5.107876 3.933061 3.443505 8.318641 7.970287 7.555277 6.926341 5.421261 4.657665 3.437830 2.174657 9.805886 9.356514 2.181070 1.094911 8.056344 7.842739 7.929820 7.895166 7.196704 7.103283 4.347572 2.512498 10.055576 10.279554 9.466744 9.764001 2.516762 0.000000 C14H14Br4O4 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 0 551.7633999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,11,12,9,10,15,16,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36BrBrBrBrOOO1O1C3C3CCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2;s5s11;s6s12;s5s7s9;s6s8s10;s9;s10;s3s11;s4s12;s17;s18s21;s11;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1219742 0.0982595 0.0621384 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= 12246 NPrTT= 59784 LenC2= 11046 LenP2D= 34295. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 7.21D-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= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -894.906558453032 -894.713293626911 0.193264826121 -895.084908782456 -0.371615155545 -895.147331871074 -0.062423088617 -895.236144815310 -0.088812944236 -895.240050138519 -0.003905323209 -895.240539632480 -0.000489493961 -895.240666099045 -0.000126466565 -895.240679207277 -0.000013108232 -895.240682893594 -0.000003686318 -895.240683071046 -0.000000177452 -895.240683085508 -0.000000014462 -895.240683086889 -0.000000001381 -895.240683087270 -0.000000000381 -895.240683087340 -0.000000000070 -895.240683087335 0.000000000005 -895.240683087 16 8.556255275198e+02 -5.378936095596e+03 1.973005715711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516430471. IVT= 214078 IEndB= 214078 NGot= 2818572288 MDV= 2310238830 LenX= 2310238830 LenY= 2310174885 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. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227355. 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 109 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 4.33D+02 6.21D+00. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.68D+02 2.84D+00. 108 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 8.05D-01 7.66D-02. 108 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 4.37D-04 1.19D-03. 88 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 9.68D-08 2.45D-05. 12 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.34D-11 2.45D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.96D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.175 -15.032 235.629 6.674 -12.716 172.919 463.137 5.950 398.835 -4.239 -40.144 333.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3223.500S Wed Aug 9 18:12:14 2017 -18.83017 -18.81898 -18.78347 -18.77485 -10.05463 -10.04575 -9.99089 -9.98903 -9.98070 -9.98032 -9.97998 -9.97309 -9.95686 -9.95536 -9.93897 -9.93821 -9.93790 -9.93711 -1.03109 -1.02310 -0.95566 -0.94627 -0.81617 -0.80019 -0.79285 -0.74965 -0.74303 -0.73058 -0.72368 -0.70351 -0.69820 -0.65839 -0.64811 -0.60771 -0.58932 -0.56669 -0.55539 -0.54563 -0.52880 -0.50660 -0.47780 -0.46806 -0.46380 -0.44395 -0.44363 -0.43782 -0.43267 -0.42734 -0.41984 -0.41102 -0.40378 -0.40185 -0.39728 -0.39511 -0.38844 -0.37084 -0.35646 -0.35097 -0.34769 -0.34283 -0.33883 -0.33653 -0.32747 -0.32189 -0.31594 -0.28474 -0.27070 -0.26316 -0.26034 -0.25789 -0.25589 -0.25355 -0.25239 -0.25048 -0.24909 -0.24466 -0.24239 -0.24020 -0.23638 -0.11282 -0.08176 -0.07783 -0.07099 -0.06053 -0.05537 -0.04081 -0.02131 0.00835 0.01786 0.02587 0.02965 0.03233 0.04091 0.04571 0.05401 0.06325 0.06427 0.06765 0.07115 0.07883 0.08187 0.08494 0.08858 0.10133 0.10446 0.11227 0.11572 0.12081 0.12650 0.13044 0.13991 0.14153 0.14672 0.15375 0.16068 0.16924 0.17137 0.17255 0.18025 0.18650 0.18974 0.19169 0.19427 0.20388 0.21596 0.23221 0.23616 0.24606 0.25236 0.25914 0.26863 0.27154 0.27568 0.27916 0.29056 0.29652 0.29770 0.30157 0.30914 0.31585 0.32166 0.33184 0.34016 0.34720 0.34898 0.35426 0.35904 0.36335 0.37107 0.37708 0.38003 0.38133 0.38717 0.38820 0.39795 0.40383 0.40941 0.41176 0.41999 0.42727 0.43472 0.43856 0.43919 0.44601 0.44873 0.45381 0.46078 0.47506 0.47908 0.48313 0.49282 0.49782 0.50820 0.51187 0.52317 0.53661 0.54741 0.55211 0.56703 0.57102 0.59191 0.60112 0.60756 0.62827 0.65824 0.67727 0.68091 0.70411 0.72205 0.73510 0.76611 0.79074 0.81099 0.83489 0.85547 0.88476 0.89430 0.90185 0.90752 0.91958 0.92997 0.93852 0.95661 0.96064 0.96856 0.98045 0.99506 1.00272 1.02910 1.04449 1.05474 1.08223 1.08971 1.10261 1.11830 1.13142 1.14859 1.16241 1.17064 1.21449 1.22650 1.24442 1.26797 1.28731 1.31496 1.45250 1.62408 1.67445 1.70381 1.78730 6.49369 6.58496 7.01810 7.25782 22.25618 22.42425 22.43246 22.46484 22.52923 22.54149 22.54576 22.55303 22.57785 22.58878 22.60630 22.65250 22.67746 22.75763 41.48345 41.49337 41.52294 41.56810 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 Br Br Br Br O O O O 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 0.051543 0.014063 0.037776 0.028859 -0.275319 -0.236797 -0.248293 -0.226975 0.131840 0.241781 -0.384892 -0.409742 -0.282212 -0.209560 0.206349 0.140763 -0.322361 -0.370217 -0.668864 -0.666445 -0.219755 -0.216802 0.325116 0.335331 0.236126 0.273404 0.245675 0.258215 0.272335 0.266690 0.282726 0.313907 0.288247 0.303744 0.240989 0.242755 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 Br Br Br Br O O O O C C C C C C C C C C C C C C 0.051543 0.014063 0.037776 0.028859 -0.275319 -0.236797 -0.248293 -0.226975 0.131840 0.241781 -0.059776 -0.074411 0.227318 0.294330 0.206349 0.140763 -0.050026 -0.103527 -0.072231 -0.074454 0.021233 0.025953 0.00000 6.53152074e-01 -1.72337033e+00 -8.07947383e-01 2.83174767e+02 -1.50319820e+01 2.35629237e+02 6.67392108e+00 -1.27161053e+01 1.72919127e+02 -5.4849 -1.5685 -0.0005 -0.0005 -0.0004 3.4436 12.3975 16.3416 18.9092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8834 16.1926 18.8873 23.7071 25.6768 31.8456 38.4116 60.0151 64.0195 75.1536 86.8457 102.2370 128.1154 148.5733 153.6774 165.3298 173.9863 184.7585 226.2029 234.2277 268.6163 304.5423 308.7315 332.9873 349.3568 378.8154 401.4530 419.8088 433.4229 450.3813 515.4714 519.1787 524.4802 550.1434 638.1422 639.2370 648.3430 667.9172 680.2025 699.5194 771.8812 778.5751 788.8542 806.6135 854.3018 857.4349 900.9655 925.4118 934.0823 969.4947 974.7632 978.1187 1006.7600 1020.3515 1033.4317 1049.1713 1053.6734 1073.8008 1077.1816 1082.3301 1119.7259 1129.3157 1130.2857 1180.1244 1188.0619 1205.7853 1223.1932 1229.0291 1231.4931 1245.0183 1272.8249 1280.3695 1282.1617 1296.0391 1299.7928 1360.7792 1366.8185 1382.0695 1428.4128 1429.3526 1430.4950 1454.8146 1461.0114 1477.7538 1578.4293 1603.5913 1625.4104 1628.9258 2996.9058 2998.4286 3034.4070 3039.9036 3068.5486 3073.2361 3089.6978 3091.0753 3129.0465 3130.3911 3141.8594 3155.8328 3170.3154 3185.4507 14.1460 19.9188 23.7920 21.9873 10.6962 11.8498 9.1109 9.5139 9.2241 11.8591 7.5394 5.2518 5.9939 9.6948 4.5939 4.7638 7.6546 5.2446 4.1405 5.7821 4.6655 4.4726 5.8500 3.1130 6.1287 5.2906 4.6298 3.8476 4.6074 4.5829 3.2072 3.2134 5.0727 4.8307 5.8636 6.1869 5.4750 6.0589 5.9849 4.7993 5.2381 3.6068 1.6686 5.5611 1.4782 1.5535 1.4957 6.1831 7.3622 1.5622 1.6097 1.4194 1.3590 6.7984 3.9563 3.4028 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