Gaussian 09 GINC-KIMIK2019 CBGUSER 000170610 EM64L-G09RevD.01 6-Sep-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 469.8137609999998 0 1 AuxInfo=1/0/N:18,19,12,13,17,15,16,20,10,14,11,21,1,2,4,3,9,7,8,6,5/E:(1,2)(3,4)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34BrBrClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s3s10;s10;s14;s15;s12;s13;s4s16s17;s1s2s11;s12;s12;s13;s13;s15;s18;s18;s18;s19;s19;s19;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5300.inp" -scrdir="/scratch/" chk=000170610.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170610 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 79 79 35 35 31 16 16 16 16 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 78.9183361 34.9688527 34.9688527 30.9737634 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 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 1 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 (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 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 18 19 19 19 21 21 14 20 6 7 8 9 11 12 13 11 14 15 21 18 22 23 19 24 25 16 17 26 20 33 20 34 27 28 29 30 31 32 1.8787 1.8802 1.7293 1.721 1.6192 1.6201 1.6202 1.5022 1.354 1.417 1.4171 1.4674 1.3901 1.3907 1.3481 1.5139 1.094 1.0944 1.5138 1.0936 1.0942 1.3948 1.3949 1.0867 1.3949 1.088 1.3949 1.087 1.0936 1.0951 1.095 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 5 11 11 14 6 6 10 7 7 7 18 18 22 8 8 8 19 19 24 3 3 10 10 10 17 14 14 20 15 15 20 12 12 12 27 27 28 13 13 13 30 30 31 4 4 16 1 1 2 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 11 12 13 14 15 15 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 10 16 16 17 26 26 20 33 33 20 34 34 27 28 29 28 29 29 30 31 32 31 32 32 16 17 17 2 11 11 103.2202 103.2895 115.1237 103.2032 115.1214 115.2176 123.2514 118.4314 118.4038 121.9003 117.4558 120.6438 112.6502 123.3155 124.034 109.0067 109.7949 109.0683 110.1639 110.1062 108.6848 109.0108 110.1556 109.5895 109.7343 109.6038 108.7349 122.1809 118.1332 119.6859 119.6722 121.62 118.6878 120.0001 120.1493 119.8506 119.9985 119.1851 120.8157 110.9481 110.593 110.5706 108.8598 108.8619 106.8958 110.9419 110.6288 110.5902 108.8349 108.8229 106.9093 120.0582 119.9423 119.9994 114.3288 124.0309 121.64 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 14 14 15 15 11 11 15 15 11 11 14 14 6 6 10 10 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 3 3 10 10 10 10 26 26 14 14 33 33 15 15 34 34 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 11 11 11 12 12 12 13 13 13 10 21 18 22 23 19 24 25 6 21 6 21 3 16 3 16 17 26 17 26 1 2 1 2 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 20 33 20 33 20 34 20 34 4 17 4 17 4 16 4 16 66.2919 173.5434 -59.9948 173.7138 66.397 -59.9981 -53.6051 53.6592 179.9929 29.9924 -150.1984 179.9977 -59.2413 59.7488 -179.9987 -59.5413 60.0485 89.8623 -89.9453 -90.1933 89.9991 -0.0716 179.9403 179.9857 -0.0024 -179.9456 -1.5909 -0.0005 178.3543 0.2148 -179.9741 -179.9977 -0.1866 -179.7036 -58.7997 59.405 59.7618 -179.3343 -61.1296 -60.0962 60.8076 179.0123 -179.7531 -58.8607 59.3956 59.5308 -179.5768 -61.3206 -59.8091 61.0832 179.3395 -179.9777 -0.022 0.0109 179.9665 -0.0052 179.6933 -178.4082 1.2903 179.9251 -0.0166 -0.0307 -179.9724 -179.928 0.0137 0.3785 -179.6798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 204 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 34 34 34 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= 13203 NPrTT= 63282 LenC2= 11556 LenP2D= 35068. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 262 RedAO= T EigKep= 5.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00364 0.00578 0.00594 0.00887 0.01597 0.01748 0.01932 0.02149 0.02157 0.02158 0.02159 0.02164 0.02176 0.02194 0.02213 0.02323 0.02701 0.02879 0.02993 0.04456 0.05470 0.05624 0.05677 0.05695 0.05700 0.05715 0.05835 0.05858 0.11176 0.11302 0.11787 0.13352 0.13469 0.13521 0.14038 0.15866 0.15895 0.16000 0.16001 0.16001 0.16002 0.16008 0.16017 0.16105 0.16318 0.19020 0.19386 0.20238 0.21494 0.21693 0.22007 0.22411 0.22570 0.24550 0.24846 0.24904 0.25001 0.25008 0.25062 0.25200 0.25575 0.27540 0.28637 0.31000 0.31267 0.32030 0.33039 0.34234 0.34242 0.34243 0.34267 0.34344 0.34356 0.34386 0.34395 0.34468 0.34613 0.35061 0.35183 0.35216 0.35709 0.38944 0.42464 0.43021 0.43092 0.44516 0.46437 0.46704 0.46911 0.47256 0.47538 0.48362 0.56502 0.58118 0.74780 RFO step: Lambda=-2.34699310D-08. 1 2 3 0.00147646 0.00000125 0.00000000 0.00000087 0.00000001 0.00000001 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 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 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 3.66201 3.66660 3.42322 3.43377 3.33253 3.27569 3.22171 2.98489 2.67155 2.83827 2.84407 2.81411 2.67939 2.68362 2.57766 2.88090 2.09026 2.08856 2.87974 2.09052 2.08527 2.65977 2.66221 2.06839 2.65978 2.06407 2.66282 2.06531 2.08958 2.08499 2.08441 2.08995 2.08387 2.08420 1.71646 1.71385 2.09360 1.89304 2.02553 1.98054 2.14321 2.05704 2.11013 2.13848 2.08820 2.05599 2.05873 2.03988 2.18416 1.85053 1.89433 1.89868 1.95138 1.96329 1.90329 1.84136 1.89703 1.88646 1.96128 1.96496 1.90915 2.09556 2.05673 2.13069 2.12148 2.06823 2.09347 2.05987 2.10718 2.11614 2.06633 2.11147 2.10539 1.91406 1.93457 1.93568 1.89219 1.89273 1.89353 1.91120 1.93027 1.93821 1.89305 1.89535 1.89484 2.07134 2.07987 2.13196 2.01402 2.13069 2.13703 0.99534 2.91787 -1.21510 -2.73627 1.77384 -0.47946 -0.83730 0.93761 -3.06738 0.66437 -2.50647 2.98007 -1.20415 0.86467 -3.05475 -0.94779 1.12265 1.15030 -1.95940 -1.95622 1.21727 0.06397 -3.09987 -3.11208 0.00727 3.10565 -0.03677 -0.00251 3.13825 0.08289 -2.99828 -3.09028 0.11173 3.12232 -1.07221 1.03228 1.06087 -3.13365 -1.02916 -1.08764 1.00102 3.10552 -3.12460 -1.03938 1.06556 1.09417 -3.10380 -0.99886 -1.07097 1.01424 3.11919 3.11540 -0.02609 -0.00442 3.13728 -0.00481 3.13804 3.13763 -0.00270 -3.14140 -0.00338 0.00009 3.13811 -3.13729 0.00789 0.00305 -3.13496 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00006 -0.00009 -0.00004 0.00002 0.00002 0.00027 0.00028 0.00030 0.00004 0.00015 -0.00001 -0.00055 -0.00062 -0.00050 -0.00013 0.00017 0.00108 0.00113 0.00110 0.00071 0.00075 0.00072 -0.00020 -0.00053 -0.00006 -0.00039 0.00018 0.00013 0.00004 -0.00001 -0.00011 -0.00010 0.00003 0.00004 0.00011 0.00013 0.00044 0.00046 0.00004 0.00010 0.00002 0.00001 0.00006 -0.00001 -0.00002 0.00004 -0.00004 0.00015 0.00015 0.00013 0.00011 0.00010 0.00008 0.00008 0.00008 0.00006 -0.00007 -0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00003 -0.00005 -0.00002 0.00003 0.00000 -0.00003 -0.00006 0.00001 -0.00001 0.00007 0.00006 0.00005 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00010 0.00000 -0.00002 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-0.00001 0.00000 -0.00008 -0.00017 0.00003 -0.00014 -0.00004 0.00006 -0.00012 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00010 0.00008 0.00004 0.00000 0.00002 0.00020 0.00009 -0.00004 0.00005 -0.00004 -0.00001 0.00004 0.00001 -0.00004 -0.00012 0.00014 -0.00009 0.00008 0.00002 -0.00004 0.00000 0.00003 -0.00009 0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00006 -0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00007 -0.00006 -0.00005 0.00004 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00007 -0.00002 0.00003 -0.00001 0.00059 0.00060 0.00059 -0.00013 0.00000 -0.00007 -0.00051 -0.00061 -0.00055 -0.00043 -0.00005 0.00191 0.00201 0.00200 0.00115 0.00122 0.00116 -0.00023 -0.00065 -0.00015 -0.00057 0.00020 0.00011 0.00012 0.00003 -0.00014 -0.00007 -0.00006 0.00000 0.00002 0.00010 0.00043 0.00051 0.00038 0.00043 0.00035 0.00024 0.00029 0.00021 0.00021 0.00026 0.00018 0.00024 0.00022 0.00021 0.00019 0.00017 0.00015 0.00015 0.00013 0.00012 -0.00006 -0.00008 0.00002 0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00000 -0.00005 0.00001 -0.00003 -0.00003 0.00002 -0.00003 0.00002 3.66199 3.66661 3.42314 3.43360 3.33256 3.27555 3.22168 2.98495 2.67143 2.83828 2.84411 2.81410 2.67941 2.68362 2.57768 2.88088 2.09025 2.08856 2.87974 2.09051 2.08526 2.65977 2.66220 2.06839 2.65978 2.06407 2.66283 2.06531 2.08957 2.08499 2.08440 2.08994 2.08387 2.08419 1.71639 1.71375 2.09368 1.89308 2.02553 1.98056 2.14340 2.05713 2.11009 2.13854 2.08816 2.05598 2.05877 2.03990 2.18412 1.85041 1.89447 1.89859 1.95146 1.96332 1.90325 1.84135 1.89705 1.88638 1.96133 1.96499 1.90913 2.09557 2.05674 2.13067 2.12150 2.06825 2.09344 2.05993 2.10714 2.11611 2.06636 2.11144 2.10539 1.91413 1.93451 1.93564 1.89222 1.89275 1.89352 1.91123 1.93024 1.93822 1.89303 1.89536 1.89484 2.07137 2.07991 2.13190 2.01400 2.13072 2.13702 0.99593 2.91846 -1.21450 -2.73640 1.77384 -0.47953 -0.83780 0.93700 -3.06793 0.66394 -2.50651 2.98198 -1.20213 0.86667 -3.05360 -0.94658 1.12381 1.15007 -1.96005 -1.95637 1.21670 0.06417 -3.09976 -3.11196 0.00730 3.10551 -0.03684 -0.00258 3.13825 0.08291 -2.99818 -3.08985 0.11224 3.12270 -1.07178 1.03263 1.06111 -3.13337 -1.02895 -1.08743 1.00128 3.10569 -3.12436 -1.03916 1.06577 1.09436 -3.10363 -0.99870 -1.07082 1.01437 3.11931 3.11534 -0.02617 -0.00440 3.13729 -0.00477 3.13808 3.13760 -0.00273 -3.14140 -0.00342 0.00010 3.13808 -3.13732 0.00790 0.00302 -3.13494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.007924 0.001477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.139616e-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 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 18 19 19 19 21 21 14 20 6 7 8 9 11 12 13 11 14 15 21 18 22 23 19 24 25 16 17 26 20 33 20 34 27 28 29 30 31 32 1.9379 1.9403 1.8115 1.8171 1.7635 1.7334 1.7049 1.5795 1.4137 1.5019 1.505 1.4892 1.4179 1.4201 1.364 1.5245 1.1061 1.1052 1.5239 1.1063 1.1035 1.4075 1.4088 1.0945 1.4075 1.0923 1.4091 1.0929 1.1058 1.1033 1.103 1.106 1.1027 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 5 11 11 14 6 6 10 7 7 7 18 18 22 8 8 8 19 19 24 3 3 10 10 10 17 14 14 20 15 15 20 12 12 12 27 27 28 13 13 13 30 30 31 4 4 16 1 1 2 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 11 12 13 14 15 15 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 10 16 16 17 26 26 20 33 33 20 34 34 27 28 29 28 29 29 30 31 32 31 32 32 16 17 17 2 11 11 98.346 98.1964 119.9544 108.4633 116.0543 113.4765 122.7966 117.8599 120.9016 122.5261 119.6449 117.7998 117.9563 116.8767 125.1434 106.0277 108.537 108.7862 111.8056 112.4884 109.0503 105.5021 108.6917 108.0864 112.3732 112.5837 109.386 120.0667 117.8421 122.0795 121.5521 118.501 119.9469 118.022 120.7324 121.2456 118.392 120.9782 120.6298 109.6676 110.8429 110.9065 108.4144 108.4456 108.4914 109.5036 110.5961 111.0515 108.4637 108.5955 108.5661 118.6792 119.168 122.1525 115.395 122.0795 122.4427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 14 14 15 15 11 11 15 15 11 11 14 14 6 6 10 10 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 3 3 10 10 10 10 26 26 14 14 33 33 15 15 34 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 11 11 11 12 12 12 13 13 13 10 21 18 22 23 19 24 25 6 21 6 21 3 16 3 16 17 26 17 26 1 2 1 2 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 20 33 20 33 20 34 20 34 4 17 4 17 4 16 4 57.0288 167.1814 -69.62 -156.777 101.6337 -27.4708 -47.9736 53.7212 -175.7477 38.0654 -143.6099 170.7454 -68.9926 49.542 -175.0244 -54.3046 64.3231 65.9074 -112.2652 -112.0832 69.7442 3.6652 -177.6095 -178.309 0.4163 177.9407 -2.1069 -0.1441 179.8083 4.7494 -171.7887 -177.0602 6.4017 178.8956 -61.4331 59.1456 60.7836 -179.5452 -58.9665 -62.317 57.3543 177.9329 -179.0263 -59.5523 61.0521 62.6914 -177.8346 -57.2302 -61.362 58.112 178.7164 178.4993 -1.4948 -0.2531 179.7529 -0.2753 179.7967 179.773 -0.155 -179.989 -0.1934 0.005 179.8006 -179.7536 0.4518 0.1747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 469.8137609999998 AuxInfo=1/0/N:18,19,12,13,17,15,16,20,10,14,11,21,1,2,4,3,9,7,8,6,5/E:(1,2)(3,4)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34BrBrClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s3s10;s10;s14;s15;s12;s13;s4s16s17;s1s2s11;s12;s12;s13;s13;s15;s18;s18;s18;s19;s19;s19;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158329 0.000000 5.036857 4.189553 0.000000 8.672602 6.586440 5.376161 0.000000 4.672240 5.397862 4.411494 6.296055 0.000000 3.171803 4.115828 3.590949 6.609130 1.619161 0.000000 4.888500 5.481631 5.575760 6.495814 1.620109 2.538948 0.000000 5.156758 6.617962 5.468625 7.796023 1.620198 2.540236 2.539464 0.000000 5.779740 5.887013 4.021383 5.238077 1.502217 2.635099 2.635877 2.637356 0.000000 4.249955 3.179039 2.735595 4.501703 2.893099 2.348820 3.369201 4.420278 2.851419 0.000000 2.860291 2.830519 3.094241 5.968235 2.619040 1.354042 3.130169 3.846019 3.253943 1.467379 0.000000 6.249624 6.791531 6.733280 6.853610 2.611231 3.878696 1.416977 3.093216 3.210483 4.535157 4.512016 0.000000 4.727904 6.756068 6.293415 8.901001 2.611073 2.969216 2.968201 1.417138 3.924210 5.145916 4.233198 3.554788 0.000000 5.100665 3.764463 1.729270 4.000552 3.704064 3.219373 4.522506 5.120424 3.186501 1.390136 2.498315 5.582139 6.023578 0.000000 5.025364 3.726033 4.024437 3.999543 3.202399 3.164131 3.058524 4.810906 3.111942 1.390665 2.443129 3.965213 5.521118 2.416019 0.000000 6.427312 4.697263 2.685227 2.704157 4.582594 4.447213 5.253823 6.048887 3.704966 2.408000 3.768010 6.077561 7.086600 1.394799 2.789767 0.000000 6.367784 4.666598 4.518477 2.702593 4.187531 4.407421 4.062516 5.789222 3.641016 2.408346 3.731700 4.636701 6.664778 2.789773 1.394863 2.416067 0.000000 6.696631 7.111093 7.804504 7.437341 3.917526 4.888968 2.386855 4.417595 4.591044 5.334332 5.285391 1.513924 4.539075 6.520740 4.502931 6.959776 5.118042 0.000000 5.890652 8.168564 7.409281 10.174617 3.917477 4.349602 4.348131 2.386962 5.016832 6.560867 5.655984 4.638214 1.513823 7.318782 6.978296 8.360477 8.064102 5.594366 0.000000 6.969744 5.086115 3.990457 1.720983 4.786149 4.930330 5.062375 6.343212 3.908643 2.780721 4.247378 5.666144 7.367982 2.415973 2.416001 1.394925 1.394916 6.346250 8.696507 0.000000 1.878655 1.880230 3.684026 6.814346 3.826722 2.378202 4.094688 4.852812 4.597711 2.486914 1.348067 5.496016 4.918642 3.373294 3.311784 4.629891 4.585335 6.032470 6.303446 5.124431 0.000000 6.588752 7.536052 7.215807 7.727564 2.852509 4.201347 2.062665 2.718268 3.543967 5.276756 5.085612 1.093993 3.068008 6.253050 4.899867 6.824372 5.610678 2.151886 3.870919 6.539147 6.068611 0.000000 6.910599 7.081126 6.612947 6.106995 2.845400 4.263787 2.053991 3.536247 2.889206 4.491917 4.798330 1.094435 4.316495 5.356944 3.816515 5.621039 4.179052 2.151488 5.344980 5.096935 5.915425 1.778131 0.000000 4.882371 6.788445 6.856296 8.940070 2.859920 3.336554 2.575756 2.066935 4.240029 5.294089 4.429563 2.980831 1.093587 6.346486 5.414978 7.345205 6.557148 3.689410 2.146061 7.437111 5.047799 2.515821 3.920832 0.000000 3.770006 6.079593 5.850679 8.994464 2.855400 2.572452 3.338963 2.060439 4.233417 4.892300 3.749141 4.242982 1.094220 5.760477 5.457160 6.958787 6.709885 5.135634 2.144879 7.371852 4.211906 3.961244 5.011747 1.778183 0.000000 4.835798 3.857191 4.902752 4.843013 3.242062 3.260245 2.574731 4.739364 3.539052 2.167811 2.663899 3.442663 5.232376 3.409179 1.086674 3.876005 2.140502 3.693031 6.717791 3.391626 3.346006 4.437149 3.507025 4.926469 5.204598 0.000000 7.772752 8.171258 8.717859 7.934444 4.755584 5.876926 3.342759 5.100637 5.268374 6.285944 6.326483 2.161399 5.254009 7.402463 5.391836 7.723872 5.825202 1.093560 6.117897 7.016082 7.116300 2.499766 2.501242 4.396336 5.974572 4.636285 0.000000 6.628780 6.586435 7.600217 6.799083 4.194577 4.982965 2.644843 5.025512 4.736190 4.973664 5.094743 2.158125 5.229841 6.177842 3.943603 6.513032 4.450328 1.095111 6.430662 5.765321 5.767166 3.064641 2.501304 4.436160 5.673741 3.056472 1.780274 0.000000 6.291828 7.064080 8.122430 8.270163 4.197753 4.927359 2.649172 4.492854 5.156719 5.682598 5.359988 2.157782 4.268016 6.959022 4.986910 7.563780 5.801012 1.095030 5.282554 7.058480 5.918482 2.503632 3.064220 3.274039 4.779301 4.077658 1.780232 1.759373 0.000000 5.967715 8.514981 8.155132 11.048377 4.755378 4.982066 4.982847 3.342875 5.975630 7.252882 6.210840 5.287217 2.161269 8.094180 7.655834 9.199611 8.816411 6.023671 1.093608 9.525690 6.667536 4.532623 6.113172 2.491474 2.491594 7.293263 6.540955 6.869759 5.525810 0.000000 6.078402 8.372632 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3.672604 4.990752 4.005922 2.198766 6.241079 4.647043 5.548272 1.800848 0.000000 4.148078 6.593668 6.509005 9.493783 2.988305 3.295079 2.882246 2.134485 4.451165 5.454719 4.371098 3.951554 1.106256 6.352478 5.957581 7.501211 7.166864 4.625781 2.197597 7.833327 4.740215 3.818789 4.793451 0.000000 3.318751 6.008103 5.480561 9.432210 3.053854 2.621462 3.712603 2.124595 4.440966 5.090672 3.821489 5.052998 1.103476 5.773353 5.974094 7.071377 7.239742 5.902243 2.198063 7.691224 4.094673 5.094298 5.647037 1.803289 0.000000 4.750355 3.481667 4.971218 4.962657 4.022718 3.679814 3.268302 5.557691 4.500380 2.167525 2.699824 3.772881 5.990908 3.419106 1.094546 3.922934 2.173060 3.704836 7.491860 3.417471 3.152769 4.858807 3.655703 5.625635 5.858576 0.000000 7.495063 7.701726 8.166193 7.338181 4.906991 5.956394 3.393538 5.816827 5.249460 5.851186 6.032570 2.163683 6.288522 6.813566 5.046294 7.077780 5.371535 1.105757 7.319033 6.405039 6.729634 2.533714 2.553168 5.542969 6.896564 4.500135 0.000000 6.079533 5.958725 7.028926 6.512532 4.269416 4.843040 2.675948 5.450149 4.840230 4.453698 4.608893 2.176789 5.814554 5.598217 3.559093 5.991490 4.117997 1.103329 7.100709 5.331427 5.155138 3.107263 2.538653 5.096076 6.155795 2.825556 1.791873 0.000000 6.146163 6.894442 7.871794 8.129748 4.357686 5.121469 2.657418 5.003164 5.222154 5.552955 5.295451 2.177356 5.084858 6.719138 4.987786 7.318453 5.746053 1.103020 6.153192 6.865811 5.756282 2.539587 3.112427 4.175743 5.631307 4.249939 1.791975 1.790519 0.000000 5.457819 8.424194 7.826162 11.632606 4.917189 5.068982 5.329626 3.388543 6.135694 7.511200 6.310523 6.300457 2.161192 8.172574 8.262505 9.395296 9.477039 7.076946 1.105952 9.965164 6.547493 5.918626 7.069694 2.551539 2.544562 8.041711 7.901265 7.629931 6.563557 0.000000 5.800584 8.443905 6.825047 10.888026 4.308536 4.624268 5.257949 2.646973 5.191060 7.032524 6.006153 6.203898 2.172689 7.403548 7.952973 8.559417 9.047979 7.297587 1.102735 9.294506 6.519858 5.808595 6.735958 3.108840 2.539175 7.969917 8.094726 7.837644 7.042089 1.792106 0.000000 6.308221 8.870502 7.678903 10.952393 4.273545 5.041101 4.721082 2.666622 5.212892 7.306828 6.373801 5.361370 2.178559 7.870002 7.948931 8.926005 8.999627 6.324660 1.102911 9.422164 6.944245 4.748720 6.054665 2.539111 3.112558 7.808434 6.993702 7.048701 5.956192 1.793731 1.790789 0.000000 7.468107 5.957279 2.888971 2.921675 5.430566 5.258213 6.224085 6.856919 4.538984 3.460045 4.725795 6.599101 7.960378 2.178374 3.920687 1.092258 3.455899 7.465857 9.147140 2.183788 5.720704 7.323305 5.796241 8.280104 7.733055 5.015185 7.992938 7.010732 8.301428 10.012934 9.021846 9.502893 0.000000 7.147762 5.240206 5.722704 2.923835 5.564128 5.616358 5.012218 7.253284 5.327169 3.461001 4.696977 4.884855 8.030049 3.911952 2.182684 3.452054 1.092917 4.825897 9.457271 2.179289 5.363107 5.922159 4.241335 7.748809 8.012786 2.517737 5.139682 3.967682 5.719410 10.157808 9.836924 9.633844 4.355005 0.000000 0.1719227 0.1305927 0.0963250 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= 249 251 252 252 252 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13203 NPrTT= 63282 LenC2= 11464 LenP2D= 34389. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 262 RedAO= T EigKep= 6.50D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 247 248 248 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2052.15951716292 -2051.99677781358 0.162739349342 -2052.46835622738 -0.471578413802 -2051.12731504807 1.341041179316 -2052.67974880936 -1.552433761287 -2052.76752068088 -0.087771871527 -2052.76999239316 -0.002471712279 -2052.77059705980 -0.000604666634 -2052.77072296053 -0.000125900738 -2052.77073487432 -0.000011913782 -2052.77073691073 -0.000002036413 -2052.77073727333 -0.000000362597 -2052.77073732122 -0.000000047894 -2052.77073732946 -0.000000008244 -2052.77073732984 -0.000000000380 -2052.77073732997 -0.000000000127 -2052.77073733003 -0.000000000055 -2052.77073733 17 2.029887519628e+03 -9.240554916846e+03 2.955813265073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845117. IVT= 227694 IEndB= 227694 NGot= 939524096 MDV= 345774572 LenX= 345774572 LenY= 345705487 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.37528173e+00 -6.72380099e-01 -1.31609451e+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 35 17 17 15 8 8 8 8 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 0.022824678 0.012489896 0.000104084 -0.022744699 0.005979285 -0.010086614 0.005262121 0.027701044 0.024093920 -0.033152691 -0.027370796 0.004193788 0.003044064 -0.013688426 0.015627703 0.035042510 0.054148779 0.001229134 -0.001650524 0.019967165 -0.051709219 0.015503763 -0.010449541 0.037805482 -0.046092268 -0.042598795 0.048022753 0.002265634 0.016340268 -0.010761546 -0.028287881 0.008555730 -0.011426631 0.007684224 -0.034918172 -0.009829346 0.035273088 0.021220188 -0.011331590 -0.012899149 -0.023327741 -0.012026687 -0.012072647 -0.010370258 -0.009797759 -0.010016368 0.000238605 0.010475466 0.001885582 -0.009771751 -0.011851781 -0.001031333 0.005806441 -0.004390248 -0.000303917 -0.004721479 0.007145154 0.025040552 0.019611534 -0.002995151 0.005031234 -0.006812010 0.005162072 0.007827010 -0.002261711 0.005725860 -0.004237241 -0.006299209 0.005214729 0.000284400 -0.002301014 -0.009873811 -0.002573217 0.007659764 -0.003141642 0.004604934 0.002171426 -0.001778343 0.001984769 -0.006288650 -0.000129026 -0.005615468 -0.001119991 -0.002547636 0.005252977 0.002759628 -0.002519355 0.004231782 0.003533770 -0.003869163 -0.000482878 0.003762914 0.004584076 0.002772597 -0.005897982 -0.000287522 -0.002366273 0.000688766 0.003419076 -0.002289365 -0.004437676 -0.002450226 0.054148779 0.016701786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2052.82978503539 -2052.82979175143 -0.000006716041 -2052.82979115687 0.000000594553 -2052.82979183149 -0.000000674621 -2052.82979184163 -0.000000010137 -2052.82979184611 -0.000000004477 -2052.82979184654 -0.000000000427 -2052.82979184651 0.000000000026 -2052.82979184660 -0.000000000091 -2052.82979185 9 2.027709787836e+03 -9.094486733844e+03 2.884538444789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845117. IVT= 227694 IEndB= 227694 NGot= 939524096 MDV= 345774572 LenX= 345774572 LenY= 345705487 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= 34453 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 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 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 -100.720070 -100.717610 -76.534568 -18.827072 -18.811507 -18.809347 -18.766816 -10.009534 -10.009020 -9.994103 -9.992553 -9.973382 -9.967279 -9.959397 -9.945890 -9.944862 -9.941581 -9.908966 -9.900964 -9.199054 -9.196521 -7.024936 -7.022567 -7.011101 -7.010583 -7.008521 -7.007905 -6.503150 -4.719831 -4.719353 -4.718793 -1.008296 -0.964023 -0.945954 -0.899875 -0.843921 -0.813436 -0.805689 -0.771750 -0.753734 -0.727493 -0.711670 -0.701622 -0.699309 -0.671992 -0.603897 -0.587938 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0.80734 0.93638 0.05706 0.10433 0.00993 1.17457 0.81400 0.71794 0.97560 0.73288 0.87448 0.87611 0.12543 0.17830 0.24682 0.51512 0.25940 0.51171 0.24262 0.51413 0.25986 0.51280 0.23267 0.51179 0.22496 0.50590 0.27671 0.50933 0.26353 0.50821 0.25693 0.50603 0.28173 0.50761 0.25158 0.50852 0.26039 0.50611 0.20833 0.51043 0.22544 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 Br Br Cl Cl P O O O O 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 0.105077 0.112412 -0.003245 -0.030989 1.407362 -0.520278 -0.524540 -0.498061 -0.572092 0.318430 0.588775 -0.220618 -0.214756 -0.247011 -0.285265 -0.192853 -0.221562 -0.655888 -0.658883 -0.098048 -0.716118 0.225481 0.245668 0.226005 0.254532 0.263246 0.217391 0.227139 0.234860 0.212242 0.240811 0.231084 0.285565 0.264129 0.00000 1.01644698e+00 -6.36811303e-01 -1.47450380e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5836 -1.6186 -3.7478 4.8312 -146.9778 -162.0355 -165.3146 -0.9729 -1.3170 11.1262 11.1315 -3.9262 -7.2053 -0.9729 -1.3170 11.1262 120.8362 -123.2086 18.1207 33.3338 -6.7321 20.2453 -16.2699 -32.8647 -11.7724 13.8676 -6390.5842 -3894.7591 -2180.7824 -394.0320 -113.6064 -477.7243 267.1758 -132.6403 263.5642 -1713.4945 -1429.4777 -1007.7362 84.7430 -43.1491 -129.5976 0 -2052.8297918 3.493E-9 1.473E-5 8.27597,-2.9190004,-5.3569696,-0.7233551,-0.9791305,8.2720524 C01 [X(C12H13Br2Cl2O4P1)] 1.016447 -0.6368113 -1.4745038 @ -0.000006279 -0.000002110 0.000005014 0.000003084 0.000000808 0.000008645 -0.000001719 0.000002854 0.000008510 0.000001773 -0.000001938 -0.000008059 0.000055931 0.000021631 -0.000055244 -0.000022149 0.000002341 -0.000049022 -0.000026975 0.000002549 0.000031941 -0.000020176 0.000009905 0.000002353 -0.000026581 -0.000044184 0.000029594 0.000006488 0.000007435 -0.000006514 0.000025735 -0.000004599 0.000056519 0.000017033 0.000013616 -0.000000102 -0.000003697 -0.000006470 0.000002476 -0.000006674 -0.000023768 -0.000015968 -0.000002852 0.000005043 -0.000003436 -0.000003662 0.000000753 0.000005120 -0.000001052 -0.000001965 -0.000000353 0.000006718 0.000001085 -0.000007864 0.000003593 -0.000004344 0.000003196 0.000006476 -0.000000757 -0.000007165 -0.000000091 0.000004429 -0.000007479 -0.000005205 -0.000001221 0.000001832 0.000000515 0.000002837 -0.000008481 -0.000003450 0.000004813 0.000004739 -0.000000867 -0.000003888 0.000007462 0.000001274 0.000001744 -0.000000624 0.000001623 0.000007052 -0.000005446 0.000004335 0.000007496 0.000000393 0.000001654 0.000003839 0.000001558 -0.000002147 -0.000000138 0.000009142 -0.000003374 -0.000002714 0.000003666 -0.000002153 0.000000963 0.000002496 0.000000638 -0.000005940 -0.000004874 0.000002234 0.000002848 -0.000004026 469.8137609999998 AuxInfo=1/0/N:18,19,12,13,17,15,16,20,10,14,11,21,1,2,4,3,9,7,8,6,5/E:(1,2)(3,4)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34BrBrClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s3s10;s10;s14;s15;s12;s13;s4s16s17;s1s2s11;s12;s12;s13;s13;s15;s18;s18;s18;s19;s19;s19;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000170610 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H13Br2Cl2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 469.8137609999998 0 1 AuxInfo=1/0/N:18,19,12,13,17,15,16,20,10,14,11,21,1,2,4,3,9,7,8,6,5/E:(1,2)(3,4)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34BrBrClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s3s10;s10;s14;s15;s12;s13;s4s16s17;s1s2s11;s12;s12;s13;s13;s15;s18;s18;s18;s19;s19;s19;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28670.inp" -scrdir="/scratch/" chk=000170610-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 000170610 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 79 79 35 35 31 16 16 16 16 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 78.9183361 34.9688527 34.9688527 30.9737634 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 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 1 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 (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| 0.000223 0.000062 0.111423 0.029206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.270890e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2129.4088080218 262 582 262 90 90 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 34 34 34 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 0 469.8137609999998 AuxInfo=1/0/N:18,19,12,13,17,15,16,20,10,14,11,21,1,2,4,3,9,7,8,6,5/E:(1,2)(3,4)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34BrBrClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s3s10;s10;s14;s15;s12;s13;s4s16s17;s1s2s11;s12;s12;s13;s13;s15;s18;s18;s18;s19;s19;s19;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.277949 0.000000 5.332034 4.812561 0.000000 8.914450 6.882368 5.531436 0.000000 4.589637 5.661875 4.136302 6.744591 0.000000 3.058492 4.198203 3.336391 6.884510 1.763497 0.000000 4.646931 5.549040 5.368734 6.854758 1.733423 2.646148 0.000000 4.851836 6.748148 5.136670 8.391404 1.704856 2.621777 2.789824 0.000000 5.930173 6.446747 3.853383 5.879513 1.579537 2.895951 2.811561 2.747184 0.000000 4.328711 3.292788 2.804549 4.639140 3.203777 2.487995 3.502394 4.738766 3.415309 0.000000 2.902339 2.909450 3.142968 6.127396 2.794523 1.413725 3.141415 3.981968 3.627824 1.489164 0.000000 6.101896 6.672649 6.322428 6.710336 2.773791 4.038428 1.501949 3.754493 3.197547 4.377594 4.412169 0.000000 4.197922 6.706887 5.968446 9.480040 2.794114 3.024037 3.319566 1.505019 4.141480 5.404513 4.305594 4.459703 0.000000 5.316739 4.175088 1.811492 4.085910 3.753021 3.203556 4.494758 5.212004 3.432306 1.417871 2.549224 5.233983 6.097189 0.000000 5.060113 3.601158 4.110921 4.095706 3.852772 3.519774 3.541969 5.494657 4.009081 1.420112 2.515227 4.043727 6.138995 2.430069 0.000000 6.654753 5.111482 2.764798 2.781638 4.725196 4.507153 5.325169 6.264961 4.031936 2.472073 3.845591 5.734612 7.289345 1.407493 2.828430 0.000000 6.447099 4.642305 4.629999 2.789820 4.807389 4.740111 4.538979 6.507511 4.541574 2.468830 3.820504 4.658736 7.326748 2.819074 1.408780 2.465266 0.000000 6.390453 6.735052 7.345674 7.130555 4.049307 4.946615 2.417511 4.994060 4.629301 4.998530 5.024017 1.524504 5.378618 6.062970 4.312885 6.504272 4.888759 0.000000 5.442156 8.151992 7.079112 10.775437 4.043342 4.437577 4.648997 2.411083 5.138349 6.842602 5.771296 5.567394 1.523895 7.408022 7.613044 8.569183 8.752018 6.520350 0.000000 7.109587 5.283610 4.072407 1.817071 5.155226 5.112385 5.316018 6.820651 4.526379 2.822076 4.310450 5.456029 7.810026 2.413192 2.420347 1.407493 1.409103 5.964485 9.157747 0.000000 1.937851 1.940283 4.016306 7.019328 3.936417 2.367015 4.010283 4.850168 4.953415 2.533125 1.364040 5.339839 4.778051 3.592393 3.267308 4.847476 4.605318 5.674148 6.223662 5.229829 0.000000 6.679934 7.611304 6.925363 7.554027 3.064496 4.563733 2.129713 3.581619 3.427074 5.278102 5.195583 1.106118 4.301934 6.026720 5.087946 6.543500 5.680291 2.190977 5.153507 6.363935 6.137253 0.000000 6.592140 6.747569 5.920119 5.764662 2.912076 4.219496 2.132256 4.165100 2.788350 4.075691 4.463188 1.105220 5.126520 4.715760 3.672603 4.990752 4.005921 2.198766 6.241079 4.647042 5.548272 1.800849 0.000000 4.148078 6.593668 6.509005 9.493782 2.988305 3.295078 2.882246 2.134484 4.451164 5.454718 4.371097 3.951553 1.106255 6.352478 5.957581 7.501210 7.166864 4.625780 2.197597 7.833326 4.740215 3.818788 4.793451 0.000000 3.318752 6.008103 5.480561 9.432209 3.053854 2.621461 3.712604 2.124595 4.440966 5.090672 3.821489 5.052998 1.103475 5.773353 5.974095 7.071377 7.239743 5.902242 2.198063 7.691224 4.094673 5.094298 5.647038 1.803289 0.000000 4.750355 3.481667 4.971218 4.962656 4.022718 3.679815 3.268302 5.557690 4.500380 2.167524 2.699824 3.772881 5.990908 3.419105 1.094545 3.922933 2.173059 3.704836 7.491860 3.417471 3.152770 4.858807 3.655702 5.625635 5.858577 0.000000 7.495062 7.701726 8.166193 7.338180 4.906991 5.956394 3.393538 5.816827 5.249460 5.851186 6.032570 2.163683 6.288522 6.813566 5.046294 7.077780 5.371535 1.105758 7.319033 6.405039 6.729634 2.533714 2.553167 5.542969 6.896564 4.500135 0.000000 6.079533 5.958726 7.028926 6.512532 4.269416 4.843040 2.675948 5.450148 4.840231 4.453698 4.608893 2.176788 5.814553 5.598217 3.559093 5.991490 4.117997 1.103329 7.100709 5.331427 5.155138 3.107263 2.538652 5.096075 6.155795 2.825557 1.791872 0.000000 6.146163 6.894442 7.871794 8.129747 4.357686 5.121469 2.657418 5.003163 5.222154 5.552955 5.295451 2.177355 5.084858 6.719137 4.987785 7.318453 5.746053 1.103019 6.153192 6.865810 5.756282 2.539587 3.112426 4.175743 5.631307 4.249940 1.791974 1.790518 0.000000 5.457819 8.424194 7.826161 11.632605 4.917188 5.068981 5.329626 3.388542 6.135693 7.511200 6.310522 6.300456 2.161192 8.172574 8.262505 9.395296 9.477039 7.076944 1.105951 9.965163 6.547493 5.918625 7.069694 2.551539 2.544561 8.041711 7.901264 7.629931 6.563557 0.000000 5.800584 8.443905 6.825047 10.888026 4.308536 4.624268 5.257949 2.646973 5.191060 7.032524 6.006153 6.203898 2.172689 7.403548 7.952973 8.559417 9.047980 7.297586 1.102736 9.294506 6.519858 5.808594 6.735959 3.108840 2.539175 7.969917 8.094726 7.837644 7.042089 1.792105 0.000000 6.308221 8.870503 7.678904 10.952393 4.273545 5.041100 4.721083 2.666622 5.212891 7.306827 6.373800 5.361370 2.178559 7.870002 7.948931 8.926005 8.999627 6.324659 1.102911 9.422164 6.944246 4.748719 6.054665 2.539111 3.112558 7.808434 6.993702 7.048701 5.956192 1.793731 1.790789 0.000000 7.468107 5.957279 2.888971 2.921675 5.430566 5.258213 6.224085 6.856919 4.538984 3.460045 4.725796 6.599100 7.960378 2.178375 3.920688 1.092258 3.455899 7.465857 9.147140 2.183788 5.720704 7.323305 5.796241 8.280103 7.733056 5.015185 7.992937 7.010733 8.301428 10.012934 9.021846 9.502893 0.000000 7.147762 5.240206 5.722703 2.923835 5.564128 5.616359 5.012218 7.253283 5.327170 3.461001 4.696978 4.884854 8.030048 3.911952 2.182683 3.452054 1.092917 4.825897 9.457271 2.179289 5.363107 5.922159 4.241334 7.748809 8.012786 2.517737 5.139681 3.967682 5.719409 10.157808 9.836924 9.633844 4.355006 0.000000 C12H13Br2Cl2O4P 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 0 469.8137609999998 AuxInfo=1/0/N:18,19,12,13,17,15,16,20,10,14,11,21,1,2,4,3,9,7,8,6,5/E:(1,2)(3,4)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,21.4/rA:34BrBrClClP4OOOO1C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s7;s8;s3s10;s10;s14;s15;s12;s13;s4s16s17;s1s2s11;s12;s12;s13;s13;s15;s18;s18;s18;s19;s19;s19;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1719227 0.1305927 0.0963250 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= 13203 NPrTT= 63282 LenC2= 11464 LenP2D= 34389. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 262 RedAO= T EigKep= 6.50D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 248 248 248 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2052.24487123667 -2051.93288391416 0.311987322514 -2052.34306375710 -0.410179842946 -2051.39793161397 0.945132143135 -2052.79942593731 -1.401494323339 -2052.82256726648 -0.023141329174 -2052.82923800130 -0.006670734816 -2052.82965804918 -0.000420047887 -2052.82973699257 -0.000078943385 -2052.82974700572 -0.000010013147 -2052.82974813056 -0.000001124847 -2052.82974876766 -0.000000637097 -2052.82974886735 -0.000000099688 -2052.82974889611 -0.000000028762 -2052.82974889992 -0.000000003804 -2052.82974890021 -0.000000000292 -2052.82974890032 -0.000000000113 -2052.82974890026 0.000000000059 -2052.82974890 18 2.027709532901e+03 -9.094487222675e+03 2.884539132852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845541. IVT= 228118 IEndB= 228118 NGot= 939524096 MDV= 345774148 LenX= 345774148 LenY= 345705063 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523490 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602627924. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.04D+02 8.03D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.32D+02 2.06D+00. 102 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 9.91D-01 1.35D-01. 102 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.22D-03 4.33D-03. 83 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 4.37D-07 7.99D-05. 18 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 7.14D-11 7.59D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.39D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 512 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.297 -18.462 202.219 15.095 4.951 186.454 508.164 -63.574 337.274 24.648 33.058 358.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3588S Wed Sep 6 07:33:22 2017 -100.72007 -100.71761 -76.53457 -18.82709 -18.81149 -18.80932 -18.76679 -10.00953 -10.00902 -9.99412 -9.99255 -9.97339 -9.96727 -9.95942 -9.94589 -9.94486 -9.94158 -9.90897 -9.90096 -9.19905 -9.19652 -7.02493 -7.02256 -7.01110 -7.01058 -7.00852 -7.00790 -6.50315 -4.71983 -4.71935 -4.71879 -1.00829 -0.96401 -0.94594 -0.89986 -0.84391 -0.81343 -0.80569 -0.77175 -0.75373 -0.72749 -0.71167 -0.70162 -0.69931 -0.67199 -0.60389 -0.58794 -0.57755 -0.57139 -0.55904 -0.52051 -0.50259 -0.48432 -0.46509 -0.45255 -0.44456 -0.44204 -0.43144 -0.42558 -0.41102 -0.40886 -0.40518 -0.38403 -0.38084 -0.37672 -0.37284 -0.36604 -0.35889 -0.35746 -0.34903 -0.34360 -0.33747 -0.33301 -0.32594 -0.32278 -0.31138 -0.30695 -0.29648 -0.28605 -0.28514 -0.27894 -0.27704 -0.27275 -0.26763 -0.26481 -0.25966 -0.25509 -0.24790 -0.23960 -0.21784 -0.09275 -0.09250 -0.07749 -0.07088 -0.04827 -0.04246 -0.03956 -0.00543 -0.00334 0.00873 0.02539 0.03609 0.03924 0.04164 0.05585 0.05993 0.06213 0.07037 0.07369 0.08034 0.09224 0.10201 0.11501 0.12062 0.12470 0.13434 0.14100 0.14275 0.14785 0.15744 0.16083 0.16555 0.16910 0.17172 0.17957 0.18500 0.18862 0.20464 0.20835 0.23122 0.23721 0.25121 0.26013 0.26082 0.26385 0.26635 0.27070 0.27220 0.28155 0.28668 0.30321 0.30847 0.31420 0.32240 0.33219 0.33253 0.33568 0.34107 0.35167 0.35522 0.36324 0.37325 0.38331 0.38801 0.39176 0.39441 0.40302 0.41016 0.41302 0.42285 0.42882 0.43567 0.43995 0.44915 0.46380 0.47322 0.48481 0.49512 0.49926 0.50301 0.51392 0.51856 0.53435 0.54188 0.55945 0.58618 0.60019 0.62562 0.63539 0.64801 0.65569 0.67171 0.68128 0.68408 0.71234 0.72279 0.73869 0.75002 0.75200 0.77118 0.77848 0.80719 0.82535 0.83559 0.84974 0.86812 0.88325 0.89378 0.90016 0.91729 0.92936 0.93398 0.93881 0.95090 0.97597 0.98561 0.99987 1.02750 1.04005 1.05115 1.05980 1.06762 1.07070 1.08904 1.10620 1.12341 1.12624 1.14902 1.15746 1.17706 1.21199 1.24735 1.25462 1.30071 1.43559 1.49956 1.57465 1.60312 1.79547 4.64201 4.66192 4.74613 5.85819 5.87946 5.88823 5.89288 5.90106 5.92203 6.22335 7.23741 7.69321 8.77770 8.87591 22.23624 22.42913 22.46472 22.48323 22.51624 22.54907 22.60364 22.61307 22.63642 22.64570 22.65684 22.75524 41.42848 41.46431 41.47891 41.55685 166.59178 217.66671 217.78623 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 Br Br Cl Cl P O O O O 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 0.105081 0.112422 -0.003135 -0.030998 1.407718 -0.520168 -0.524674 -0.498304 -0.572107 0.318109 0.588557 -0.220575 -0.214667 -0.246915 -0.284670 -0.192953 -0.221731 -0.655946 -0.658888 -0.097928 -0.716160 0.225488 0.245682 0.225945 0.254531 0.263012 0.217395 0.227134 0.234872 0.212237 0.240807 0.231076 0.285603 0.264151 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 Br Br Cl Cl P O O O O C C C C C C C C C C C C 0.105081 0.112422 -0.003135 -0.030998 1.407718 -0.520168 -0.524674 -0.498304 -0.572107 0.318109 0.588557 0.250595 0.265809 -0.246915 -0.021658 0.092650 0.042420 0.023455 0.025232 -0.097928 -0.716160 0.00000 -7.29743423e-01 -3.39287935e-01 1.72226259e+00 2.92297113e+02 -1.84624321e+01 2.02218687e+02 1.50953303e+01 4.95081618e+00 1.86454033e+02 -33.3680 -8.0105 -0.0007 0.0012 0.0020 3.2238 6.6249 15.0067 23.2684 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.1833 14.5190 23.2052 25.1981 28.7382 33.9833 40.6314 44.9729 59.2109 79.1293 95.6651 112.7405 119.6146 134.0543 155.2358 164.5288 165.1911 189.7959 202.7940 218.8854 233.6966 241.8445 258.4760 276.9842 292.7333 299.9728 316.7601 367.6434 371.6316 391.5996 404.7337 412.2668 442.7154 446.0037 516.1722 560.5682 594.1100 631.2673 640.5761 663.9764 691.1806 706.1028 731.2854 783.8937 802.5425 808.4854 827.9075 859.4557 861.9857 868.3775 878.5210 955.2815 1004.4767 1009.6760 1019.2604 1065.9323 1068.7882 1082.2880 1103.3469 1107.9404 1130.9704 1132.0623 1139.6612 1233.1170 1251.1915 1252.5469 1264.1768 1348.8322 1354.6952 1357.1907 1378.9376 1394.8843 1396.2285 1452.8073 1457.1360 1457.1744 1475.2628 1478.7632 1486.4863 1489.7246 1559.7378 1586.4695 1623.5836 2994.5096 2995.8813 2999.1907 3006.2858 3063.9923 3077.5576 3091.4579 3093.0107 3108.9314 3115.2514 3155.1570 3181.3775 3186.3872 1.7836 5.1177 3.6965 4.6390 7.6888 9.2871 19.3584 5.5375 2.3746 6.7723 6.6338 6.9374 6.8731 17.2972 8.2429 19.7174 6.4704 7.6005 8.4431 4.0020 1.5074 1.5388 3.5222 3.8992 4.8741 9.1426 8.5375 9.6719 6.4339 7.8712 7.9941 7.4774 3.5671 8.5331 8.7447 6.6784 5.8950 8.1668 6.7938 8.9073 7.9479 5.9066 4.9378 6.1098 1.1003 1.0890 1.5457 7.8756 4.5274 1.4211 5.0691 1.3583 4.5265 2.4647 3.0104 5.1564 5.1295 2.9606 2.2290 2.4252 1.4316 1.4085 1.4191 2.0766 1.1475 1.1448 1.8641 4.6320 1.2577 1.2441 5.1149 1.2469 1.2425 2.6781 1.0414 1.0406 1.0558 1.0523 1.0790 1.0840 8.5605 7.3213 11.6248 1.0372 1.0364 1.0564 1.0588 1.1076 1.1061 1.0982 1.0976 1.1024 1.1031 1.0895 1.0963 1.0940 0.0012 0.0006 0.0012 0.0017 0.0037 0.0063 0.0188 0.0066 0.0049 0.0250 0.0358 0.0520 0.0579 0.1831 0.1170 0.3145 0.1040 0.1613 0.2046 0.1130 0.0485 0.0530 0.1386 0.1763 0.2461 0.4847 0.5047 0.7702 0.5235 0.7112 0.7715 0.7488 0.4119 1.0001 1.3727 1.2365 1.2259 1.9175 1.6425 2.3137 2.2371 1.7351 1.5558 2.2120 0.4176 0.4194 0.6242 3.4275 1.9820 0.6314 2.3051 0.7303 2.6908 1.4804 1.8427 3.4519 3.4523 2.0433 1.5988 1.7540 1.0789 1.0636 1.0860 1.8604 1.0584 1.0582 1.7552 4.9652 1.3599 1.3501 5.7303 1.4294 1.4271 3.3304 1.3028 1.3019 1.3538 1.3558 1.4047 1.4175 12.2702 10.8568 18.0545 5.4800 5.4806 5.5985 5.6380 6.1265 6.1724 6.1838 6.1866 6.2780 6.3072 6.3902 6.5377 6.5445 2.0021 0.7651 0.4952 0.3125 0.2777 0.1877 0.1134 0.8423 4.2690 0.8613 1.0267 0.6616 0.7191 0.6343 2.1282 0.4636 0.0521 2.5862 1.2339 1.1879 1.7599 1.4533 1.4687 19.0050 11.6562 6.9217 6.4993 4.6322 32.8034 6.9700 15.6807 21.3496 26.5254 16.0783 25.5737 48.4384 1.1325 6.9330 44.0645 77.0117 11.2329 112.6280 0.4307 130.9039 9.2477 2.1079 33.4729 114.3186 231.2296 25.4229 255.3225 3.4091 169.7145 138.9870 12.9480 168.0290 50.0712 46.0043 4.7361 36.7683 3.6935 4.9345 6.8121 35.7968 0.3600 1.5127 31.9652 8.9610 4.1034 3.0680 18.3652 28.4398 27.8380 66.2009 9.2073 15.8154 4.2154 6.1760 11.9321 11.4940 28.4118 95.2966 9.9505 15.9088 19.1569 30.9350 17.6595 6.7946 4.1978 26.7594 22.0429 37.6364 33.6638 2.1126 0.6727 1.6447 35 35 17 17 15 8 8 8 8 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 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.21 0.11 -0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.08 0.02 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.49 -0.07 -0.15 0.32 0.43 0.09 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