Gaussian 09 GINC-KIMIK2026 CBGUSER 000246946 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 345.9531999999998 0 1 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,10,6,5,7,2,1,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:34BrBrO1NCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s4;s4;s6;s8;s9;s10;s10;s13;s14;s15s16;s5;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26626.inp" -scrdir="/scratch/" chk=000246946.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246946 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 5 6 7 7 8 9 6 7 18 10 19 11 20 21 12 22 23 13 14 24 25 26 27 28 29 15 30 16 31 17 32 17 33 34 1.9694 1.9956 1.2215 1.3876 1.4937 1.4841 1.5227 1.5338 1.1154 1.4981 1.1247 1.5263 1.1196 1.111 1.5281 1.1135 1.115 1.4033 1.4041 1.095 1.0995 1.0962 1.0977 1.0976 1.0961 1.3979 1.0899 1.3962 1.0891 1.3978 1.0892 1.3994 1.0889 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 1 1 1 6 6 7 2 2 2 5 5 10 3 3 4 4 4 4 11 11 20 4 4 4 12 12 22 6 6 13 8 8 8 24 24 25 9 9 9 27 27 28 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 6 7 18 7 18 18 5 10 19 10 19 19 4 5 5 11 20 21 20 21 21 12 22 23 22 23 23 13 14 14 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 118.1684 124.7586 116.8118 110.3587 104.8797 106.106 110.6982 111.2315 113.2626 106.5706 109.2831 104.1984 114.0032 110.0041 112.1638 121.4813 120.9185 117.5487 111.0119 108.6225 109.1246 109.8577 111.0511 107.0609 111.7014 110.1255 108.5485 110.8109 110.0313 105.4099 119.0237 121.2297 119.7466 112.4854 111.1231 110.848 107.1136 107.7917 107.2384 111.6808 112.3554 111.1162 106.4024 107.4068 107.5967 119.9761 120.2684 119.7546 119.9873 120.1859 119.8226 120.1898 119.7656 120.0446 120.2001 119.8662 119.9333 119.8981 120.0781 120.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 1 1 1 7 7 7 18 18 18 1 1 6 6 18 18 2 2 5 5 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 14 14 6 6 13 13 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 5 3 5 11 20 21 11 20 21 12 22 23 12 22 23 2 10 19 2 10 19 2 10 19 3 4 3 4 3 4 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 0.1348 177.5489 174.0623 -8.5237 -103.0668 17.825 134.2186 82.5215 -156.5867 -40.1931 -78.3884 45.191 160.1183 95.6137 -140.8069 -25.8796 174.5472 53.906 -73.078 -69.7944 169.5644 42.5803 57.0561 -63.5851 169.4309 96.2798 -81.1496 -22.7454 159.8252 -148.4642 34.1064 121.4651 -58.5953 -119.4214 60.5183 6.434 -173.6264 -61.3444 58.7435 177.892 178.4949 -61.4172 57.7314 60.2494 -179.6627 -60.5141 -60.9348 58.5422 179.1553 175.8739 -64.6491 55.964 59.6968 179.1739 -60.213 179.4618 -0.195 -0.4788 179.8644 -179.4287 1.3122 0.5105 -178.7486 0.1613 -179.8672 179.8199 -0.2086 -0.2247 179.9801 179.0371 -0.7581 0.1262 179.9922 -179.8451 0.0208 -0.0944 -179.9605 179.7006 -0.1654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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= 9045 NPrTT= 44334 LenC2= 8210 LenP2D= 26715. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 9.64D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00257 0.00399 0.00414 0.00560 0.00604 0.00814 0.01118 0.01571 0.02003 0.02076 0.02097 0.02106 0.02112 0.02115 0.02118 0.02122 0.02350 0.03655 0.03805 0.04010 0.04120 0.04734 0.05347 0.05397 0.05538 0.05553 0.05603 0.05719 0.06208 0.06511 0.09353 0.09580 0.11169 0.12024 0.12761 0.12924 0.13151 0.15227 0.15653 0.15983 0.15996 0.15998 0.16000 0.16002 0.16003 0.16005 0.16032 0.16039 0.16250 0.17863 0.18592 0.21787 0.21993 0.22000 0.22255 0.23087 0.23554 0.23737 0.24899 0.25161 0.25610 0.25689 0.29468 0.29690 0.30573 0.31246 0.31407 0.31643 0.32059 0.32146 0.32307 0.32570 0.32778 0.33238 0.33736 0.33925 0.33966 0.34097 0.34142 0.34213 0.34481 0.34852 0.34918 0.34942 0.34960 0.35291 0.37370 0.41626 0.41678 0.45183 0.45787 0.45891 0.47212 0.51149 0.85194 RFO step: Lambda=-2.00941942D-08. 1 2 0.00035970 0.00000007 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.91131 3.98312 2.40449 2.61017 2.80915 2.80139 2.88466 2.91884 2.07473 2.83562 2.08038 2.91602 2.08398 2.08974 2.91939 2.08623 2.09038 2.68064 2.68316 2.08932 2.08412 2.08872 2.08754 2.08752 2.08910 2.66769 2.07221 2.66281 2.07140 2.67103 2.06985 2.67578 2.07019 2.07043 2.04983 2.18500 2.04763 1.90049 1.83633 1.80132 1.94589 1.96338 2.00326 1.79266 1.89124 1.76799 2.08343 1.90688 1.98404 2.14072 2.08904 2.05341 1.95965 1.87907 1.88043 1.91442 1.93556 1.89256 1.97433 1.91566 1.86992 1.93714 1.91555 1.84562 2.06878 2.13710 2.07724 1.94756 1.92050 1.92242 1.89502 1.88629 1.89073 1.93709 1.94094 1.92545 1.87725 1.88655 1.89478 2.10507 2.08325 2.09486 2.10191 2.09620 2.08505 2.09412 2.09203 2.09703 2.09781 2.09220 2.09317 2.09019 2.09710 2.09589 0.01367 -3.13325 -3.08564 0.05063 -1.53457 0.57439 2.61232 1.56812 -2.60611 -0.56818 -1.62016 0.55377 2.54979 1.56367 -2.54558 -0.54956 3.02171 0.93020 -1.39483 -1.24306 2.94862 0.62358 1.03604 -1.05546 2.90268 1.53962 -1.59682 -0.51782 2.62893 -2.77611 0.37064 1.77182 -1.35640 -2.47061 0.68436 -0.17898 2.97599 -1.02901 1.07577 -3.12410 -3.11747 -1.01269 1.07063 1.07574 -3.10266 -1.01935 -1.02627 1.06286 -3.11688 3.09472 -1.09934 1.00410 1.06095 -3.13311 -1.02966 -3.13719 0.00819 -0.00850 3.13687 3.13582 0.00163 0.00766 -3.12652 0.00493 -3.13706 -3.14047 0.00072 -0.00326 3.14002 3.13097 -0.00894 -0.00041 3.13969 3.14159 -0.00150 -0.00042 -3.14052 3.13948 -0.00062 0.00001 0.00000 -0.00005 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00003 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0.00002 0.00001 3.91141 3.98318 2.40445 2.61019 2.80909 2.80145 2.88463 2.91880 2.07470 2.83561 2.08038 2.91598 2.08400 2.08973 2.91935 2.08624 2.09038 2.68064 2.68318 2.08933 2.08414 2.08872 2.08754 2.08752 2.08910 2.66768 2.07221 2.66279 2.07140 2.67102 2.06984 2.67578 2.07018 2.07043 2.04988 2.18498 2.04759 1.90038 1.83625 1.80126 1.94606 1.96340 2.00327 1.79269 1.89118 1.76792 2.08349 1.90692 1.98402 2.14062 2.08909 2.05347 1.95968 1.87905 1.88048 1.91433 1.93563 1.89252 1.97429 1.91568 1.86990 1.93717 1.91554 1.84564 2.06878 2.13712 2.07721 1.94767 1.92050 1.92248 1.89494 1.88626 1.89067 1.93710 1.94098 1.92549 1.87717 1.88653 1.89477 2.10509 2.08323 2.09486 2.10192 2.09622 2.08502 2.09412 2.09205 2.09701 2.09781 2.09221 2.09316 2.09019 2.09710 2.09590 0.01359 -3.13335 -3.08557 0.05067 -1.53479 0.57407 2.61196 1.56778 -2.60655 -0.56866 -1.61975 0.55422 2.55026 1.56423 -2.54499 -0.54895 3.02174 0.93026 -1.39486 -1.24310 2.94860 0.62349 1.03619 -1.05529 2.90278 1.53931 -1.59709 -0.51804 2.62874 -2.77654 0.37025 1.77188 -1.35632 -2.47053 0.68446 -0.17879 2.97620 -1.02885 1.07590 -3.12400 -3.11724 -1.01249 1.07079 1.07603 -3.10241 -1.01913 -1.02638 1.06270 -3.11700 3.09458 -1.09953 1.00396 1.06078 -3.13333 -1.02984 -3.13723 0.00822 -0.00856 3.13689 3.13584 0.00162 0.00770 -3.12652 0.00498 -3.13702 -3.14050 0.00069 -0.00328 3.13999 3.13099 -0.00893 -0.00042 3.13968 3.14158 -0.00150 -0.00042 -3.14053 3.13950 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.001448 0.000360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.815873e-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 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 5 6 7 7 8 9 6 7 18 10 19 11 20 21 12 22 23 13 14 24 25 26 27 28 29 15 30 16 31 17 32 17 33 34 2.0698 2.1078 1.2724 1.3812 1.4865 1.4824 1.5265 1.5446 1.0979 1.5005 1.1009 1.5431 1.1028 1.1058 1.5449 1.104 1.1062 1.4185 1.4199 1.1056 1.1029 1.1053 1.1047 1.1047 1.1055 1.4117 1.0966 1.4091 1.0961 1.4134 1.0953 1.416 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 1 1 1 6 6 7 2 2 2 5 5 10 3 3 4 4 4 4 11 11 20 4 4 4 12 12 22 6 6 13 8 8 8 24 24 25 9 9 9 27 27 28 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 6 7 18 7 18 18 5 10 19 10 19 19 4 5 5 11 20 21 20 21 21 12 22 23 22 23 23 13 14 14 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 117.4464 125.1914 117.3204 108.89 105.2141 103.2083 111.4911 112.4932 114.7786 102.7121 108.3601 101.2984 119.3717 109.2562 113.6769 122.6545 119.6931 117.6518 112.2795 107.6626 107.7409 109.6885 110.8996 108.4357 113.1205 109.7592 107.1385 110.99 109.753 105.7462 118.5323 122.4466 119.0168 111.5869 110.0365 110.1463 108.5767 108.0767 108.3308 110.9868 111.2076 110.3199 107.5583 108.0916 108.5627 120.6116 119.3615 120.0266 120.4308 120.1033 119.4646 119.9845 119.8647 120.1508 120.1956 119.8744 119.9299 119.7591 120.1549 120.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 1 1 1 7 7 7 18 18 18 1 1 6 6 18 18 2 2 5 5 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 14 14 6 6 13 13 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 5 3 5 11 20 21 11 20 21 12 22 23 12 22 23 2 10 19 2 10 19 2 10 19 3 4 3 4 3 4 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 0.783 -179.5221 -176.7939 2.9011 -87.9246 32.9099 149.6746 89.8466 -149.3189 -32.5541 -92.8284 31.7287 146.0924 89.5919 -145.851 -31.4872 173.1312 53.2968 -79.9181 -71.2223 168.9433 35.7284 59.3609 -60.4736 166.3116 88.2136 -91.4908 -29.6689 150.6267 -159.0595 21.2362 101.5181 -77.7157 -141.5555 39.2107 -10.2547 170.5115 -58.958 61.6373 -178.9975 -178.6181 -58.0228 61.3424 61.6351 -177.7695 -58.4044 -58.8007 60.8973 -178.5841 177.3143 -62.9877 57.5309 60.788 -179.514 -58.9954 -179.7477 0.469 -0.4871 179.7296 179.669 0.0936 0.4387 -179.1366 0.2826 -179.7403 -179.9356 0.0415 -0.1869 179.91 179.3911 -0.512 -0.0234 179.8911 179.9996 -0.0859 -0.0239 -179.9385 179.8792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.9531999999998 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,10,6,5,7,2,1,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:34BrBrO1NCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s4;s4;s6;s8;s9;s10;s10;s13;s14;s15s16;s5;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670231 0.000000 3.503056 3.398544 0.000000 3.406668 4.283077 2.277678 0.000000 1.969433 2.834511 2.402107 2.499349 0.000000 2.878188 1.995614 2.768053 3.767899 1.522724 0.000000 2.789750 3.280149 1.221521 1.387591 1.533826 2.514422 0.000000 4.654051 5.272253 2.744449 1.493720 3.874724 4.966933 2.472545 0.000000 3.647612 4.850582 3.653010 1.484075 2.952659 4.388477 2.544793 2.536435 0.000000 3.200327 2.863817 4.213448 5.014114 2.533578 1.498125 3.865976 6.324509 5.360227 0.000000 4.863618 6.538328 3.605317 2.489118 4.689224 5.873788 3.403386 1.526294 3.261817 7.130288 0.000000 4.646802 4.506422 4.325584 2.492961 3.459874 4.629917 3.275791 3.402589 1.528135 5.534194 4.475120 0.000000 3.727860 3.939695 4.896970 6.021435 3.598446 2.500740 4.783373 7.240689 6.501975 1.403324 7.887490 6.841313 0.000000 3.803686 3.310102 5.199634 5.516459 3.135240 2.529255 4.603344 6.934408 5.502418 1.404108 7.803754 5.416276 2.428198 0.000000 4.654281 5.054480 6.273848 7.244988 4.773535 3.788906 6.076560 8.528479 7.561771 2.425636 9.132534 7.843521 1.397894 2.798466 0.000000 4.713617 4.581077 6.510644 6.830655 4.434270 3.806401 5.934703 8.269127 6.722668 2.425021 9.058847 6.639555 2.798277 1.396240 2.421173 0.000000 5.082340 5.320415 6.970186 7.596991 5.114781 4.299878 6.566177 8.985381 7.659446 2.801958 9.661742 7.758626 2.423439 2.423519 1.397783 1.399384 0.000000 2.518224 2.967406 3.278548 2.705530 1.115361 2.189250 2.224404 4.175879 2.601405 2.849473 5.084487 2.754666 4.118223 2.923954 5.111325 4.210303 5.150819 0.000000 3.179937 2.519642 2.394355 4.016386 2.180708 1.124739 2.634974 4.981442 4.935894 2.186497 5.779007 5.358052 2.612972 3.469455 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7.229010 8.729129 8.081227 6.738545 8.226893 0.000000 3.550895 3.566772 5.222866 5.025944 2.878996 2.792873 4.372874 6.486431 4.772446 2.186041 7.353419 4.798576 3.442960 1.096139 3.922325 2.169465 3.438360 2.342964 3.857957 6.737923 6.936510 4.084862 5.766772 7.378612 7.202610 8.400512 5.748368 4.030729 5.053689 4.349000 0.000000 5.957151 5.799618 7.024006 8.351468 5.927542 4.684285 7.079602 9.513999 8.835346 3.448377 10.105143 9.207926 2.175422 3.921567 1.095315 3.441844 2.180087 6.355921 4.720412 9.318179 10.331796 8.250232 9.810131 10.451576 9.466764 11.035335 9.956799 8.398582 9.769170 2.505820 5.017637 0.000000 5.259934 5.538232 7.411859 7.469242 5.176366 4.730520 6.714074 8.931484 7.184727 3.446300 9.696666 7.197051 3.917278 2.173353 3.440118 1.095496 2.180124 4.799873 5.610987 9.155887 9.420169 6.380514 8.116122 9.675415 9.434334 10.764984 8.167833 6.423054 7.290849 5.013840 2.493958 4.347722 0.000000 6.262946 6.420838 8.133179 8.843881 6.351223 5.435917 7.793740 10.208652 8.912037 3.936041 10.876449 9.100512 3.440152 3.441068 2.180386 2.181906 1.095623 6.371472 5.941711 10.235971 10.875836 8.157146 9.876523 11.011560 10.398298 11.906830 9.996269 8.277668 9.393219 4.346815 4.340876 2.513978 2.511780 0.000000 0.3966122 0.2056128 0.1637429 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= 205 205 205 205 205 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 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= 9045 NPrTT= 44334 LenC2= 8179 LenP2D= 26513. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 1.02D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -661.124993100216 -660.712292154132 0.412700946084 -661.209856220832 -0.497564066701 -661.347054577753 -0.137198356921 -661.414920774600 -0.067866196847 -661.458402240691 -0.043481466091 -661.461905781400 -0.003503540709 -661.462527430133 -0.000621648733 -661.462586287136 -0.000058857003 -661.462600059786 -0.000013772649 -661.462601675058 -0.000001615273 -661.462601773926 -0.000000098868 -661.462601784919 -0.000000010993 -661.462601785716 -0.000000000796 -661.462601785822 -0.000000000106 -661.462601785861 -0.000000000039 -661.462601786 16 6.409475823852e+02 -3.801848870637e+03 1.362603380810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886347. IVT= 148398 IEndB= 148398 NGot= 939524096 MDV= 712072518 LenX= 712072518 LenY= 712029641 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.25213758e-01 -1.40888994e+00 -3.81513491e-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 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005878664 -0.001988665 -0.024951236 0.004439568 -0.000226354 0.019088725 -0.001169144 0.069396250 0.011035499 0.007961230 -0.005177911 0.003415514 0.007580386 -0.011600118 0.020761862 -0.003554391 0.016327424 -0.015866468 0.011706023 -0.056386933 -0.009297098 -0.005171404 0.005631141 0.008690544 -0.001704427 0.001296101 -0.008397091 0.003247242 0.005098693 0.003057142 0.001128580 0.004462212 -0.005359769 0.001424907 -0.004786583 0.005942745 0.001090402 0.005420565 -0.000215069 0.002403447 -0.004760808 0.000453953 -0.006638875 0.006669342 -0.005482256 -0.001143594 -0.009695545 0.002701738 -0.009779335 -0.002624051 -0.002913168 -0.001261831 0.009175655 -0.004374766 0.000537411 -0.014638154 0.002245161 -0.001738988 -0.009810310 -0.004853267 -0.002386793 -0.000556351 -0.001827382 0.002929883 0.002352813 0.002899195 -0.004851100 0.003687166 0.002592064 0.001524450 -0.006830664 -0.002271510 -0.003024111 0.002098910 -0.000156491 0.005849803 0.002195169 0.001415287 0.004380257 0.001942881 0.002002375 -0.004289502 0.001763960 0.000733547 0.000165316 -0.006524887 -0.001488836 0.002285160 0.003673764 -0.000357444 0.002779002 -0.002613900 0.002847262 -0.002831508 0.002654638 -0.002057990 -0.001512219 -0.004268078 0.001054006 -0.004497179 -0.001357370 -0.001066778 0.069396250 0.010950414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.476305097994 -661.476340296872 -0.000035198878 -661.476340329480 -0.000000032608 -661.476340415632 -0.000000086152 -661.476340442848 -0.000000027215 -661.476340445540 -0.000000002692 -661.476340445818 -0.000000000278 -661.476340445840 -0.000000000022 -661.476340445847 -0.000000000008 -661.476340446 9 6.403331285639e+02 -3.771372787773e+03 1.347676372337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886347. IVT= 148398 IEndB= 148398 NGot= 939524096 MDV= 712072518 LenX= 712072518 LenY= 712029641 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= 21321 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 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 -18.737091 -14.042124 -10.010264 -9.984148 -9.975056 -9.952128 -9.937352 -9.932003 -9.918328 -9.917696 -9.917055 -9.916568 -9.915848 -9.903338 -9.890578 -0.953447 -0.863482 -0.801729 -0.772925 -0.735845 -0.709879 -0.695012 -0.688256 -0.685766 -0.662178 -0.608988 -0.592422 -0.573395 -0.557419 -0.528360 -0.488320 -0.486890 -0.466033 -0.448489 -0.424556 -0.423766 -0.410413 -0.402588 -0.399411 -0.387700 -0.384202 -0.380905 -0.371157 -0.359839 -0.351253 -0.349166 -0.340766 -0.330368 -0.324998 -0.320732 -0.315668 -0.312082 -0.308977 -0.302357 -0.255457 -0.252380 -0.249013 -0.243338 -0.235001 -0.224759 -0.213295 -0.209760 -0.105075 -0.077557 -0.047007 -0.028672 0.001348 0.025276 0.038390 0.046317 0.054966 0.058373 0.063510 0.080977 0.089605 0.094650 0.097250 0.099910 0.105500 0.106636 0.107890 0.124193 0.126530 0.133085 0.138213 0.141814 0.155275 0.158689 0.160905 0.165865 0.167990 0.176453 0.177217 0.189937 0.192167 0.202447 0.213912 0.219595 0.221975 0.234258 0.245002 0.250587 0.259850 0.267290 0.272403 0.280331 0.283744 0.290279 0.302396 0.311548 0.323743 0.326035 0.331669 0.340200 0.342944 0.354088 0.361433 0.366152 0.371735 0.382934 0.386230 0.390373 0.397272 0.398542 0.402190 0.410054 0.415566 0.419028 0.420609 0.428157 0.440291 0.447934 0.451752 0.455845 0.473138 0.480804 0.483139 0.495678 0.501220 0.510166 0.534348 0.536902 0.547489 0.586280 0.599869 0.607405 0.613847 0.621053 0.649853 0.659292 0.702499 0.715538 0.729660 0.767338 0.790488 0.834170 0.871533 0.878030 0.890722 0.898828 0.910119 0.920891 0.934433 0.948998 0.966005 0.971745 1.003910 1.012434 1.031218 1.033451 1.061282 1.081849 1.091165 1.096054 1.101041 1.128850 1.134714 1.148791 1.165142 1.168496 1.187669 1.232034 1.298008 1.313488 1.364813 1.434017 1.463510 1.481383 1.716634 5.935147 7.411648 22.307060 22.445050 22.498804 22.510721 22.523501 22.544635 22.583907 22.609646 22.623658 22.640173 22.663718 22.679271 22.766526 31.505700 41.572779 29.117368 22.046218 15.957451 15.957640 15.957764 15.958963 15.958877 15.955129 15.954437 15.956011 15.954571 15.955783 15.955828 15.957053 15.957173 2.393380 2.076015 1.327668 1.246254 0.717939 1.418302 1.272666 1.401503 1.605789 1.322587 1.505522 1.423446 1.462154 1.440400 1.423779 1.441468 1.076943 1.143265 1.199638 1.230315 1.308604 1.184406 1.039369 1.177342 1.093297 1.196589 1.443171 1.389398 1.204409 1.371304 1.218442 1.314348 1.270520 1.203605 1.221763 1.383916 1.249538 1.255381 1.240811 0.803710 0.791926 0.830579 0.776861 1.107252 1.070788 2.105959 2.183976 1.333551 1.503356 1.377976 1.660695 1.481191 0.734277 0.386787 0.415316 0.371980 0.704218 0.459193 1.278336 1.584674 1.514743 0.946400 1.365115 1.119070 1.180989 1.006970 1.094465 1.199305 1.185113 1.213909 1.209229 0.990367 1.216997 1.178995 1.175268 1.441689 1.331299 1.060677 1.544285 1.366315 1.282539 1.276891 1.605711 1.078522 1.138504 1.322570 1.242384 1.283851 1.423132 1.312766 1.586644 1.450680 1.347402 1.350309 1.427414 1.608402 1.583937 1.932817 1.499994 1.657509 1.741238 1.823423 1.857358 1.650069 1.557734 1.673572 1.727478 1.825044 1.851446 1.697148 2.100739 1.872215 1.744282 1.695517 2.044908 1.919790 1.475197 1.783976 1.708591 1.835472 2.176340 1.985188 1.794323 1.819146 1.927347 1.932420 1.800987 2.004683 2.277634 2.086140 2.059821 1.688146 3.009473 2.103695 1.914445 2.679606 2.451807 2.331269 2.359254 2.478722 2.475024 2.945939 2.886029 2.951778 2.890796 2.915231 2.819599 2.837462 2.907394 2.964294 2.776658 2.821048 3.010638 2.763442 3.045352 2.585364 2.631157 2.645929 2.648315 2.780074 2.671364 2.636916 2.848764 2.654426 2.690202 2.665382 2.779489 2.735356 2.751609 2.818620 2.879579 3.799148 2.944482 5.210527 3.057036 3.404851 57.398385 57.405439 57.407332 57.409616 57.408572 57.405522 57.397726 57.378920 57.387333 57.383092 57.382583 57.392582 57.380064 80.072886 105.842853 6.403331285639D+02 PT3412.500S 2018-01-29T04:58:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br Br O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.069761 0.031105 -0.225178 -0.125676 -0.638547 -0.731189 0.348576 -0.355088 -0.372618 0.604385 -0.662096 -0.659269 -0.420628 -0.325531 -0.222322 -0.242257 -0.240821 0.328276 0.360589 0.261689 0.208475 0.243612 0.222043 0.209195 0.248054 0.221961 0.228711 0.229101 0.223116 0.241595 0.241365 0.233469 0.231338 0.234803 0.00000 -9.95213 -9.93735 -9.93200 -9.91833 -9.91770 -9.91705 -9.91657 -9.91585 -9.90334 -9.89058 -0.95345 -0.86348 -0.80173 -0.77292 -0.73585 -0.70988 -0.69501 -0.68826 -0.68577 -0.66218 -0.60899 -0.59242 -0.57340 -0.55742 -0.52836 -0.48832 -0.48689 -0.46603 -0.44849 -0.42456 -0.42377 -0.41041 -0.40259 -0.39941 -0.38770 -0.38420 -0.38090 -0.37116 -0.35984 -0.35125 -0.34917 -0.34077 -0.33037 -0.32500 -0.32073 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2.15220 0.46620 0.85527 -0.80323 -0.14823 0.01672 0.26090 -0.04122 0.11204 -0.00572 0.24428 -0.51215 -0.12351 -0.04248 0.33797 0.04991 -0.12651 0.32415 -0.16959 0.49747 -0.15633 0.36065 -0.34842 0.00543 -0.14332 -0.29466 0.23353 0.67538 -1.32802 3.56304 0.38300 -0.13094 -0.26146 0.56311 0.50846 -0.49974 0.42703 -0.02389 0.02581 0.19319 0.11166 -0.01768 -0.00977 -0.54385 0.25077 -0.46967 -0.09618 0.00137 0.76639 -0.27908 0.56420 -0.29831 0.23499 0.15426 -0.07600 -0.24576 -0.01214 -1.44703 -1.21625 0.85372 1.09488 -0.14362 -0.40043 -0.71720 2.50378 -1.74608 0.80920 -1.55444 -0.64624 -0.79830 0.69146 -2.01982 0.07054 0.24650 0.01557 -0.08293 0.03015 -0.00508 0.10473 -0.01698 -0.00534 -0.07370 -0.01087 -0.00454 0.00759 -0.05184 0.05861 -0.03261 -0.01029 0.00814 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21659 0.76675 1.35393 1.35091 0.93038 0.53605 0.53267 0.19836 0.02983 0.03782 0.02091 1.21671 0.76702 1.34471 1.35184 0.94169 0.53793 0.55623 0.22397 0.03369 0.03877 0.02068 1.13251 0.85918 0.97046 0.87363 1.30582 1.02525 1.04616 0.44813 0.21473 0.38652 1.15922 0.83105 0.82265 0.70327 0.95831 0.94877 1.16203 0.05905 0.04313 0.42237 1.17458 0.81383 0.72671 0.80263 0.88897 0.94446 0.69377 0.15070 0.23990 0.18651 1.17455 0.81382 0.72511 0.84334 0.89387 0.96986 0.66493 0.10402 0.30442 0.14826 1.17451 0.81410 0.78367 0.22589 0.87124 0.85826 0.75809 0.01503 -0.00257 0.15699 1.17433 0.81426 0.73579 0.62613 0.78777 0.93154 0.91080 0.07881 0.17164 0.11915 1.17432 0.81428 0.73357 0.64738 0.96623 0.75516 0.91286 0.20843 0.06442 0.11514 1.17438 0.81399 0.75544 0.37803 0.88287 0.92107 0.78874 -0.16830 -0.30542 0.17285 1.17425 0.81438 0.72637 0.68124 0.91649 0.92271 0.86914 0.20583 0.21326 0.13318 1.17425 0.81438 0.72622 0.68190 0.92919 0.91333 0.86559 0.22810 0.19200 0.11641 1.17441 0.81402 0.75538 0.56270 0.91317 0.93505 0.75814 0.07661 0.18845 0.21564 1.17439 0.81400 0.75413 0.54674 0.92586 0.92101 0.76401 0.07892 0.10644 0.22667 1.17441 0.81414 0.75573 0.52527 0.91991 0.92550 0.76025 0.07077 0.04054 0.23901 1.17441 0.81413 0.75536 0.52957 0.90876 0.93768 0.75984 -0.01120 0.13658 0.23098 1.17443 0.81415 0.75761 0.53487 0.93294 0.91185 0.75216 0.13918 -0.01620 0.23205 0.51293 0.16168 0.50276 0.13192 0.50897 0.22864 0.51632 0.27684 0.51579 0.23702 0.51440 0.25684 0.51060 0.28360 0.50823 0.23314 0.50879 0.27271 0.50963 0.26765 0.50922 0.25610 0.50855 0.27172 0.51472 0.24750 0.51700 0.25690 0.51547 0.25249 0.51571 0.25525 0.51541 0.25203 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.025798 -0.033243 -0.262406 -0.109835 -0.622068 -0.642195 0.344786 -0.350215 -0.391788 0.586362 -0.656853 -0.641363 -0.393562 -0.312171 -0.225533 -0.236117 -0.233059 0.325391 0.365314 0.262385 0.206840 0.247192 0.228752 0.205800 0.258623 0.218500 0.222717 0.234686 0.219732 0.237786 0.226102 0.232036 0.229038 0.232567 0.00000 3.60560602e-01 -1.48662630e+00 -5.81660172e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9165 -3.7786 -0.1478 3.8910 -95.1722 -117.6988 -130.2713 -7.5961 4.3781 -2.9079 19.2086 -3.3180 -15.8905 -7.5961 4.3781 -2.9079 -25.7478 -0.5306 -4.2399 -28.4591 -5.8391 -11.0685 6.8217 4.4041 -0.1172 3.0895 -5122.6442 -999.3592 -1318.5829 44.3719 118.9621 -2.5375 -24.0272 23.2630 -9.1563 -1058.8850 -1265.2952 -411.3778 -18.7559 14.8205 9.7325 0 -661.4763404 4.232E-9 1.447E-5 14.2811047,-2.4668777,-11.814227,-5.6474875,3.2550398,-2.1619395 C01 [X(C13H17Br2N1O1)] 0.3605606 -1.4866263 -0.058166 @ -0.000003233 -0.000003667 -0.000013720 -0.000006994 0.000007037 0.000002497 0.000017007 -0.000050653 -0.000004828 0.000029583 0.000041649 0.000014664 0.000007359 0.000023627 0.000049456 -0.000000090 -0.000025812 -0.000041346 -0.000039956 0.000030297 -0.000014731 -0.000007007 -0.000027986 -0.000022879 0.000003786 -0.000026715 0.000010240 0.000007961 0.000013059 0.000000724 -0.000002427 -0.000009308 0.000037195 0.000000231 0.000015225 -0.000022021 -0.000007766 -0.000010664 -0.000003043 -0.000008819 -0.000003419 0.000002467 0.000000839 -0.000004587 -0.000009467 0.000010210 -0.000004584 0.000001627 -0.000000201 0.000000024 -0.000004350 0.000000907 0.000006460 -0.000003999 -0.000005434 0.000002669 0.000001530 -0.000000752 0.000011322 -0.000000972 -0.000003445 0.000012666 0.000009321 0.000006673 -0.000001436 0.000003292 0.000002674 0.000002590 0.000010987 0.000001255 0.000003423 -0.000007093 -0.000000164 0.000000806 -0.000008806 0.000000224 0.000001912 -0.000007841 -0.000002267 0.000007339 0.000013496 0.000000619 0.000007838 0.000014191 0.000000679 0.000004141 0.000015651 0.000000573 -0.000004112 -0.000010742 -0.000002433 -0.000003013 0.000001257 -0.000001396 -0.000008309 -0.000010230 0.000000777 -0.000002043 0.000001277 0.000001028 -0.000005774 -0.000003803 345.9531999999998 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,10,6,5,7,2,1,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:34BrBrO1NCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s4;s4;s6;s8;s9;s10;s10;s13;s14;s15s16;s5;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000246946 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17Br2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.9531999999998 0 1 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,10,6,5,7,2,1,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:34BrBrO1NCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s4;s4;s6;s8;s9;s10;s10;s13;s14;s15s16;s5;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27355.inp" -scrdir="/scratch/" chk=000246946-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 000246946 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000203 0.000068 0.108418 0.029631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.559118e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1121.8869210841 206 466 206 62 62 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 0 345.9531999999998 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,10,6,5,7,2,1,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:34BrBrO1NCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s4;s4;s6;s8;s9;s10;s10;s13;s14;s15s16;s5;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.809941 0.000000 3.529984 3.569430 0.000000 3.613758 4.133743 2.328825 0.000000 2.069777 2.861638 2.439635 2.504762 0.000000 2.942783 2.107778 2.826002 3.751983 1.526497 0.000000 2.889230 3.305268 1.272401 1.381243 1.544586 2.538412 0.000000 4.838599 5.103935 2.764157 1.486538 3.868905 4.940255 2.451614 0.000000 3.832703 4.694169 3.707542 1.482433 2.957292 4.375246 2.542743 2.535792 0.000000 3.329245 2.947349 4.262075 5.072788 2.613190 1.500545 3.932428 6.357116 5.442913 0.000000 4.995065 6.356720 3.388403 2.515998 4.641786 5.786607 3.278565 1.543090 3.367003 7.132712 0.000000 4.946691 4.458918 4.556087 2.526417 3.632802 4.778970 3.431438 3.378823 1.544872 5.761880 4.548775 0.000000 4.199012 3.824641 4.955063 6.200188 3.806038 2.509443 4.934368 7.368265 6.734581 1.418532 8.042603 7.121959 0.000000 3.637551 3.602859 5.264026 5.531456 3.130745 2.560043 4.638848 6.946424 5.521306 1.419868 7.754546 5.672404 2.445860 0.000000 5.117523 4.978664 6.342715 7.466093 4.997998 3.816192 6.249864 8.697718 7.854873 2.458555 9.345076 8.186191 1.411680 2.826255 0.000000 4.665164 4.806627 6.584051 6.917392 4.501403 3.846071 6.016005 8.340184 6.839597 2.455261 9.095511 6.957984 2.821784 1.409097 2.447360 0.000000 5.318265 5.390435 7.048330 7.778112 5.282213 4.340342 6.710374 9.129550 7.903154 2.840420 9.819492 8.118231 2.446443 2.448980 1.413449 1.415959 0.000000 2.554957 2.990065 3.349145 2.686456 1.097897 2.194974 2.238880 4.157108 2.581070 2.937230 5.054163 2.954228 4.305154 2.962797 5.336894 4.323256 5.347055 0.000000 3.279385 2.562013 2.358777 3.956704 2.156521 1.100888 2.598019 4.903193 4.883312 2.188687 5.624907 5.434742 2.638611 3.485565 4.046717 4.640743 4.867794 3.080890 0.000000 5.240619 4.788907 2.400222 2.102558 4.056288 4.824120 2.546505 1.102796 3.387778 6.310396 2.178054 4.012791 7.192103 7.074492 8.573048 8.471528 9.142430 4.504289 4.605060 0.000000 5.649143 5.544400 3.757241 2.105825 4.570541 5.675984 3.300448 1.105841 2.602877 7.063473 2.195785 3.060579 8.163777 7.518336 9.468790 8.914966 9.805149 4.630139 5.762446 1.791749 0.000000 3.061600 4.787680 3.956074 2.126721 2.606408 4.093580 2.718458 3.396481 1.103985 4.932374 3.983932 2.197104 6.239455 4.852392 7.249220 6.092835 7.189397 2.105645 4.720343 4.209538 3.644739 0.000000 4.460223 5.764269 4.369848 2.094687 3.932912 5.392586 3.339939 2.585365 1.106183 6.463570 3.040804 2.182974 7.727137 6.529036 8.842640 7.814015 8.883773 3.626102 5.817887 3.627448 2.442737 1.762170 0.000000 4.936489 6.878691 4.116075 2.794285 4.866919 6.183753 3.728976 2.204291 3.167407 7.420246 1.105623 4.458756 8.412336 7.872496 9.642338 9.172316 9.986202 5.121708 6.167715 3.107779 2.571190 3.657712 2.550324 0.000000 4.508247 6.265830 2.930040 2.790073 4.399808 5.416773 3.086164 2.182568 3.842395 6.717747 1.102869 5.144979 7.485257 7.462068 8.779670 8.757319 9.353050 5.016244 5.107441 2.503537 3.105035 4.239325 3.710266 1.793218 0.000000 6.073760 7.139096 4.154436 3.465579 5.664921 6.725813 4.228866 2.185792 4.297906 8.116683 1.105302 5.318388 8.978942 8.792350 10.310435 10.145575 10.841557 6.086161 6.480687 2.527831 2.528852 5.012281 3.868246 1.789546 1.790188 0.000000 5.799742 4.804245 4.778297 2.798090 4.365710 5.410744 3.839209 3.172285 2.197585 6.526229 4.456002 1.104677 7.833424 6.567776 8.967887 7.882654 8.992443 3.847334 5.934145 3.702230 2.558160 3.115570 2.540837 4.487764 5.199205 5.031838 0.000000 4.807325 3.523120 4.388677 2.817302 3.202056 4.087356 3.298402 3.862973 2.200367 4.985468 5.157543 1.104666 6.343459 4.876704 7.375421 6.155434 7.298089 2.441003 4.836792 4.266748 3.725325 2.575670 3.108605 5.215923 5.598636 5.968397 1.782377 0.000000 5.446066 5.296255 5.571585 3.473320 4.382341 5.558919 4.389207 4.305493 2.189729 6.359945 5.311944 1.105502 7.762041 6.039475 8.711274 7.215024 8.475446 3.538982 6.315862 5.039735 3.887630 2.528215 2.519680 5.026602 5.953338 6.070325 1.789111 1.794421 0.000000 4.506343 3.950393 4.638574 6.248544 4.063825 2.697436 4.900164 7.253233 7.004002 2.177174 7.869120 7.474635 1.096567 3.438599 2.178198 3.918347 3.440446 4.769111 2.362198 6.941942 8.118242 6.625330 7.964589 8.356148 7.229011 8.729129 8.081227 6.738545 8.226893 0.000000 3.550895 3.566772 5.222866 5.025944 2.878995 2.792873 4.372874 6.486431 4.772446 2.186040 7.353420 4.798576 3.442959 1.096139 3.922324 2.169464 3.438359 2.342964 3.857957 6.737923 6.936510 4.084862 5.766771 7.378612 7.202610 8.400513 5.748368 4.030729 5.053690 4.348999 0.000000 5.957152 5.799619 7.024006 8.351469 5.927542 4.684285 7.079603 9.514000 8.835347 3.448378 10.105143 9.207927 2.175422 3.921567 1.095317 3.441844 2.180088 6.355921 4.720413 9.318179 10.331796 8.250232 9.810131 10.451576 9.466765 11.035335 9.956799 8.398582 9.769170 2.505820 5.017637 0.000000 5.259933 5.538232 7.411859 7.469241 5.176365 4.730520 6.714073 8.931484 7.184727 3.446300 9.696666 7.197051 3.917278 2.173352 3.440118 1.095496 2.180124 4.799872 5.610986 9.155887 9.420169 6.380514 8.116121 9.675414 9.434334 10.764984 8.167833 6.423054 7.290849 5.013840 2.493958 4.347723 0.000000 6.262946 6.420838 8.133180 8.843881 6.351223 5.435917 7.793740 10.208653 8.912037 3.936041 10.876449 9.100512 3.440152 3.441068 2.180386 2.181906 1.095623 6.371472 5.941711 10.235971 10.875836 8.157146 9.876522 11.011560 10.398299 11.906830 9.996269 8.277668 9.393219 4.346815 4.340876 2.513978 2.511780 0.000000 C13H17Br2NO 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 0 345.9531999999998 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,10,6,5,7,2,1,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:34BrBrO1NCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s4;s4;s6;s8;s9;s10;s10;s13;s14;s15s16;s5;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3966122 0.2056128 0.1637428 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= 9045 NPrTT= 44334 LenC2= 8179 LenP2D= 26513. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 1.02D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -661.149743933568 -660.637596504672 0.512147428896 -661.194669498708 -0.557072994036 -661.468711590050 -0.274042091342 -661.471691390007 -0.002979799958 -661.476082013631 -0.004390623623 -661.476216219713 -0.000134206082 -661.476248596223 -0.000032376510 -661.476253875534 -0.000005279312 -661.476254828932 -0.000000953398 -661.476255366390 -0.000000537458 -661.476256130320 -0.000000763930 -661.476256240299 -0.000000109979 -661.476256253153 -0.000000012854 -661.476256253611 -0.000000000458 -661.476256253692 -0.000000000080 -661.476256253701 -0.000000000009 -661.476256254 17 6.403334583916e+02 -3.771373576368e+03 1.347676940639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886687. IVT= 148738 IEndB= 148738 NGot= 939524096 MDV= 712072178 LenX= 712072178 LenY= 712029301 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= 21321 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= 939523546 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748107. 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= 21321 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. 103 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 3.48D+02 7.21D+00. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 1.10D+02 1.79D+00. 102 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 3.22D-01 6.67D-02. 102 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 2.15D-04 1.05D-03. 64 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 1.40D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 1.59D-12 8.87D-08. 3 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 7.70D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 480 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.618 21.848 178.365 3.857 -1.750 158.210 348.792 58.917 347.856 19.276 -11.164 322.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2485.500S 2018-01-29T05:09:14.000+01:00 -18.73708 -14.04210 -10.01025 -9.98414 -9.97505 -9.95213 -9.93734 -9.93200 -9.91833 -9.91769 -9.91705 -9.91657 -9.91585 -9.90334 -9.89057 -0.95344 -0.86347 -0.80172 -0.77292 -0.73584 -0.70988 -0.69501 -0.68825 -0.68577 -0.66217 -0.60898 -0.59242 -0.57339 -0.55742 -0.52836 -0.48832 -0.48688 -0.46603 -0.44848 -0.42455 -0.42376 -0.41041 -0.40258 -0.39941 -0.38770 -0.38420 -0.38090 -0.37115 -0.35984 -0.35125 -0.34916 -0.34076 -0.33037 -0.32500 -0.32073 -0.31567 -0.31208 -0.30897 -0.30235 -0.25543 -0.25237 -0.24901 -0.24333 -0.23500 -0.22476 -0.21329 -0.20975 -0.10507 -0.07755 -0.04700 -0.02867 0.00137 0.02529 0.03841 0.04641 0.05503 0.05840 0.06355 0.08098 0.08962 0.09466 0.09727 0.09991 0.10551 0.10664 0.10796 0.12420 0.12653 0.13309 0.13822 0.14181 0.15528 0.15869 0.16092 0.16586 0.16798 0.17645 0.17722 0.18994 0.19217 0.20245 0.21392 0.21960 0.22199 0.23425 0.24505 0.25059 0.25984 0.26729 0.27241 0.28035 0.28374 0.29027 0.30239 0.31157 0.32376 0.32604 0.33167 0.34019 0.34295 0.35410 0.36143 0.36614 0.37173 0.38298 0.38623 0.39037 0.39727 0.39856 0.40219 0.41004 0.41559 0.41904 0.42061 0.42816 0.44032 0.44790 0.45177 0.45586 0.47316 0.48080 0.48315 0.49567 0.50116 0.51011 0.53433 0.53691 0.54749 0.58628 0.59987 0.60742 0.61387 0.62108 0.64985 0.65926 0.70252 0.71558 0.72970 0.76734 0.79052 0.83420 0.87155 0.87804 0.89073 0.89884 0.91012 0.92090 0.93445 0.94901 0.96602 0.97176 1.00392 1.01242 1.03122 1.03340 1.06128 1.08184 1.09117 1.09605 1.10105 1.12886 1.13471 1.14880 1.16515 1.16850 1.18766 1.23203 1.29801 1.31348 1.36484 1.43403 1.46355 1.48139 1.71666 5.93517 7.41168 22.30706 22.44506 22.49881 22.51073 22.52351 22.54464 22.58391 22.60965 22.62366 22.64018 22.66372 22.67927 22.76653 31.50573 41.57279 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.025751 -0.033206 -0.262476 -0.109970 -0.622089 -0.642323 0.345043 -0.350015 -0.391825 0.586451 -0.656945 -0.641421 -0.393519 -0.312246 -0.225471 -0.236099 -0.233096 0.325445 0.365339 0.262333 0.206771 0.247143 0.228792 0.205814 0.258633 0.218515 0.222715 0.234694 0.219745 0.237767 0.226121 0.232010 0.229025 0.232593 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 Br Br O N C C C C C C C C C C C C C 0.025751 -0.033206 -0.262476 -0.109970 -0.296644 -0.276984 0.345043 0.119089 0.084111 0.586451 0.026018 0.035733 -0.155752 -0.086126 0.006539 -0.007074 -0.000504 0.00000 3.90557427e-01 -3.32769787e-01 1.44225559e+00 2.27617754e+02 2.18476342e+01 1.78364926e+02 3.85677772e+00 -1.75019708e+00 1.58209918e+02 -7.6542 -5.7115 -0.0007 -0.0006 -0.0004 1.3990 26.7208 28.8532 41.1755 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 26.5374 28.7669 41.1516 44.5901 58.1160 65.2128 78.9832 103.9784 129.4655 133.7774 150.7543 173.7725 205.4912 218.2738 226.4649 229.3039 249.5657 318.4187 350.7693 401.1895 420.7438 439.9802 486.2686 526.6493 538.7196 566.0815 602.5893 611.2853 618.0502 697.0989 722.2424 749.8050 778.6581 783.0747 788.5708 845.8308 847.0121 903.1605 926.8442 943.9644 976.6997 990.6179 998.7235 1015.0313 1026.4196 1065.6331 1073.4914 1080.4147 1095.0720 1097.4297 1121.3457 1145.1699 1170.8131 1175.6173 1190.2773 1208.5929 1213.1950 1239.9556 1265.4530 1297.1274 1320.6555 1337.8213 1355.1023 1367.4146 1385.3499 1389.5262 1393.1499 1414.8926 1444.5789 1454.9776 1467.0807 1468.9261 1482.2249 1483.8219 1485.0857 1505.6759 1589.0854 1596.2182 1611.7108 2984.4782 2985.5574 3003.5606 3009.4469 3054.5950 3070.0588 3084.8538 3086.8097 3089.5077 3096.7556 3104.1126 3120.4639 3125.8025 3128.3242 3139.9721 3152.0355 3167.8174 5.6607 3.9405 3.5568 5.4400 3.3101 6.9136 3.4150 8.4764 3.8570 5.5764 6.3897 10.2871 1.8083 1.1590 4.5317 3.5867 1.8686 2.8143 3.1396 2.7609 2.5809 4.9240 3.9719 4.1309 5.7091 4.9639 4.1403 4.2215 5.7233 1.6455 6.7277 3.3182 1.7499 1.2486 1.3364 2.1706 1.6584 2.5136 1.4771 2.2176 1.3990 6.1435 1.3332 2.9853 2.2822 2.2543 2.1090 1.8377 1.8338 1.7577 1.5183 1.1156 1.3982 1.1223 1.1215 2.8462 1.4162 1.8056 1.6066 1.3434 1.3584 1.2756 1.2860 1.6899 1.2209 4.4856 1.2267 2.7802 2.1678 1.1051 1.0441 1.0442 1.0499 1.0570 2.3167 1.0953 6.1322 6.2818 6.0454 1.0356 1.0359 1.0626 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