Gaussian 09 GINC-KIMIK2072 CBGUSER 000269417 EM64L-G09RevD.01 28-Feb-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 212.0216999999999 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25BrCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26874.inp" -scrdir="/scratch/" chk=000269417.chk nprocshared=4 mem=3GB #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 000269417 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 79 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 3 4 5 6 4 7 13 14 15 16 17 18 19 20 8 9 10 21 11 22 12 23 12 24 25 1.9543 1.5441 1.527 1.5084 1.5107 1.5156 1.4817 1.0889 1.0891 1.099 1.0984 1.0969 1.0975 1.0982 1.0975 1.4036 1.4048 1.3973 1.0891 1.3963 1.0893 1.3984 1.0888 1.3992 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 1 1 1 2 4 2 2 3 3 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 5 6 6 2 4 7 7 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 9 9 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 119.0181 117.8718 119.0505 118.3539 113.2752 117.6252 116.8874 109.447 123.0726 122.4478 119.8923 119.9379 119.999 119.1079 109.7133 110.9225 112.8088 111.4664 106.8566 107.684 106.8181 110.8436 112.6774 111.2357 107.1686 107.663 106.9997 120.3326 119.8092 119.8503 119.8905 119.9108 120.1959 119.9188 119.6979 120.3812 120.2094 119.8167 119.9734 120.1816 119.8683 119.9494 119.9444 120.0395 120.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 7 7 1 1 2 2 4 4 3 3 9 9 3 3 8 8 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 1 7 1 7 13 14 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 13 14 13 14 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -1.7422 140.372 -145.3071 -3.1929 -1.5875 -142.8519 142.8414 1.577 -67.2021 52.6367 172.8118 -135.9266 -16.0879 104.0873 77.9411 -162.2201 -42.045 -149.2946 -29.2013 90.9521 -81.2539 38.8394 158.9928 65.1332 -174.7736 -54.6202 1.8814 141.9876 -138.0014 2.1048 -98.2622 80.7081 116.9778 -64.0519 44.1868 -136.8429 179.7249 0.3377 0.755 -178.6321 -179.7583 -0.2989 -0.783 178.6764 -0.2262 -179.9503 179.1592 -0.5649 0.2817 179.9915 -179.174 0.5358 -0.2767 -179.9545 179.447 -0.2308 0.2487 179.9266 -179.4609 0.2171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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 25 25 25 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= 4753 NPrTT= 23496 LenC2= 4580 LenP2D= 16138. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 9.41D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00607 0.00980 0.01637 0.02055 0.02063 0.02080 0.02103 0.02104 0.02109 0.02117 0.02120 0.02128 0.02317 0.02925 0.03064 0.03554 0.04258 0.05562 0.05619 0.05824 0.05854 0.07381 0.10272 0.11891 0.15202 0.15560 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16019 0.16060 0.16092 0.16194 0.17550 0.19370 0.20628 0.22008 0.22022 0.23599 0.23834 0.25161 0.27923 0.29336 0.31203 0.31385 0.33815 0.33868 0.33897 0.33996 0.34021 0.34266 0.34707 0.34893 0.34916 0.34930 0.34956 0.34987 0.35069 0.35338 0.41606 0.41668 0.45166 0.45618 0.45909 0.47625 RFO step: Lambda=-1.52147466D-07. 1 2 0.00096270 0.00000067 0.00000049 0.00000039 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 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 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 3.87203 2.92272 2.93330 2.88509 2.89410 2.88367 2.83201 2.06676 2.07196 2.09094 2.08258 2.09053 2.09073 2.08454 2.09065 2.67964 2.68352 2.66924 2.07132 2.66514 2.07111 2.67227 2.07067 2.67556 2.07062 2.07078 2.11447 2.04599 2.06197 2.05723 1.97638 2.05144 2.01461 1.91034 2.15732 2.14325 2.04345 2.07539 2.05706 2.05262 1.99939 1.93348 1.95963 1.91411 1.88069 1.88434 1.88941 1.91225 1.96029 1.93751 1.88859 1.88196 1.88087 2.10370 2.10178 2.07748 2.10383 2.08107 2.09826 2.10309 2.08106 2.09897 2.09561 2.09291 2.09465 2.09656 2.09271 2.09391 2.08976 2.09701 2.09640 -0.01789 2.47605 -2.56684 -0.07290 0.05344 -2.47114 2.53346 0.00888 -1.47405 0.62956 2.73084 -2.67746 -0.57385 1.52743 1.09648 -3.08309 -0.98180 -2.66553 -0.56613 1.54100 -1.48791 0.61149 2.71862 1.02317 3.12257 -1.05349 -0.03018 2.47952 -2.44170 0.06800 -1.73060 1.38789 2.01428 -1.15042 0.71808 -2.44662 3.12846 -0.00463 0.00965 -3.12344 -3.12767 0.00199 -0.00884 3.12082 -0.00466 -3.14014 3.12835 -0.00713 0.00302 -3.14143 -3.12651 0.01222 -0.00129 -3.13838 3.13419 -0.00290 0.00210 3.13919 -3.13663 0.00046 -0.00005 0.00001 0.00006 0.00004 0.00001 0.00004 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 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00002 0.00002 0.00005 0.00002 0.00003 -0.00008 -0.00004 0.00003 -0.00005 -0.00002 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 -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 0.00003 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 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 -0.00066 0.00033 -0.00023 0.00027 0.00016 0.00003 0.00013 0.00007 0.00008 -0.00004 0.00003 0.00005 0.00010 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00004 0.00004 0.00004 0.00004 0.00001 0.00001 0.00002 0.00003 -0.00047 0.00013 -0.00006 0.00007 0.00021 0.00013 0.00034 0.00047 -0.00052 -0.00057 0.00024 0.00007 0.00032 -0.00008 -0.00040 -0.00017 -0.00028 0.00002 0.00012 0.00012 0.00021 -0.00034 -0.00016 0.00006 0.00021 -0.00001 0.00026 -0.00001 0.00004 -0.00004 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00016 0.00049 0.00031 0.00064 -0.00089 -0.00060 -0.00047 -0.00018 0.00077 0.00062 0.00071 0.00096 0.00081 0.00091 0.00061 0.00046 0.00055 -0.00042 -0.00049 -0.00022 -0.00035 -0.00042 -0.00016 -0.00005 -0.00012 0.00014 0.00025 -0.00013 -0.00032 -0.00070 -0.00031 -0.00059 -0.00054 -0.00082 0.00022 -0.00007 -0.00032 -0.00029 -0.00004 -0.00001 0.00028 0.00035 0.00000 0.00006 0.00001 0.00008 -0.00001 0.00006 0.00005 0.00004 -0.00001 -0.00002 0.00004 0.00007 -0.00003 0.00000 -0.00008 -0.00010 -0.00006 -0.00009 -0.00028 0.00004 0.00019 0.00004 -0.00007 0.00020 0.00003 -0.00005 -0.00006 0.00000 -0.00007 -0.00004 -0.00007 -0.00003 -0.00003 0.00002 0.00000 -0.00004 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00015 -0.00002 -0.00050 0.00039 -0.00002 0.00030 0.00031 0.00007 -0.00043 -0.00027 -0.00018 -0.00028 -0.00018 -0.00003 0.00043 -0.00012 0.00000 -0.00012 0.00014 0.00005 0.00005 0.00001 -0.00009 -0.00007 0.00007 0.00005 0.00005 0.00016 -0.00013 -0.00003 0.00000 0.00005 -0.00006 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00092 0.00086 0.00074 0.00067 0.00056 0.00047 0.00034 0.00025 -0.00097 -0.00088 -0.00089 -0.00084 -0.00075 -0.00076 -0.00079 -0.00070 -0.00071 -0.00059 -0.00056 -0.00061 -0.00043 -0.00040 -0.00045 -0.00082 -0.00079 -0.00084 -0.00041 0.00011 -0.00060 -0.00009 -0.00095 -0.00061 -0.00099 -0.00065 -0.00067 -0.00033 0.00027 0.00047 -0.00006 0.00013 -0.00028 -0.00038 0.00005 -0.00004 0.00011 0.00006 -0.00008 -0.00013 -0.00010 -0.00009 0.00000 0.00001 -0.00015 -0.00003 -0.00010 0.00002 0.00014 0.00002 0.00014 0.00002 -0.00095 0.00037 -0.00004 0.00030 0.00009 0.00023 0.00016 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00003 -0.00007 -0.00002 0.00004 -0.00004 -0.00002 0.00003 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00032 0.00012 -0.00057 0.00046 0.00019 0.00043 0.00064 0.00054 -0.00095 -0.00084 0.00005 -0.00021 0.00015 -0.00011 0.00004 -0.00029 -0.00028 -0.00009 0.00026 0.00017 0.00026 -0.00033 -0.00026 -0.00001 0.00028 0.00004 0.00031 0.00015 -0.00008 -0.00007 0.00005 0.00003 -0.00008 0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00109 0.00135 0.00105 0.00131 -0.00033 -0.00013 -0.00013 0.00007 -0.00021 -0.00026 -0.00018 0.00012 0.00007 0.00015 -0.00019 -0.00024 -0.00016 -0.00101 -0.00105 -0.00084 -0.00078 -0.00082 -0.00061 -0.00088 -0.00092 -0.00070 -0.00015 -0.00002 -0.00092 -0.00079 -0.00126 -0.00120 -0.00152 -0.00147 -0.00046 -0.00040 -0.00004 0.00017 -0.00010 0.00012 0.00000 -0.00003 0.00006 0.00002 0.00012 0.00014 -0.00010 -0.00008 -0.00004 -0.00005 -0.00001 -0.00002 -0.00011 0.00004 -0.00013 0.00002 0.00007 -0.00008 0.00008 -0.00007 3.87109 2.92309 2.93326 2.88539 2.89419 2.88390 2.83217 2.06679 2.07198 2.09090 2.08254 2.09053 2.09076 2.08447 2.09064 2.67968 2.68349 2.66923 2.07134 2.66514 2.07114 2.67229 2.07068 2.67556 2.07063 2.07080 2.11415 2.04611 2.06140 2.05770 1.97657 2.05187 2.01525 1.91089 2.15637 2.14241 2.04350 2.07518 2.05721 2.05252 1.99943 1.93319 1.95935 1.91402 1.88096 1.88451 1.88967 1.91192 1.96004 1.93750 1.88887 1.88200 1.88118 2.10385 2.10169 2.07742 2.10388 2.08110 2.09818 2.10314 2.08106 2.09892 2.09560 2.09290 2.09467 2.09655 2.09268 2.09394 2.08975 2.09702 2.09641 -0.01680 2.47740 -2.56579 -0.07158 0.05311 -2.47128 2.53333 0.00894 -1.47426 0.62929 2.73066 -2.67734 -0.57379 1.52758 1.09630 -3.08333 -0.98196 -2.66655 -0.56718 1.54016 -1.48869 0.61067 2.71801 1.02229 3.12166 -1.05419 -0.03033 2.47949 -2.44262 0.06721 -1.73186 1.38669 2.01276 -1.15188 0.71762 -2.44702 3.12842 -0.00446 0.00955 -3.12332 -3.12767 0.00195 -0.00878 3.12084 -0.00453 -3.13999 3.12826 -0.00721 0.00298 -3.14148 -3.12652 0.01220 -0.00140 -3.13834 3.13406 -0.00288 0.00216 3.13911 -3.13656 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000019 0.003405 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.327841e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 3 4 5 6 4 7 13 14 15 16 17 18 19 20 8 9 10 21 11 22 12 23 12 24 25 2.049 1.5466 1.5522 1.5267 1.5315 1.526 1.4986 1.0937 1.0964 1.1065 1.1021 1.1063 1.1064 1.1031 1.1063 1.418 1.4201 1.4125 1.0961 1.4103 1.096 1.4141 1.0958 1.4158 1.0957 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 1 1 1 2 4 2 2 3 3 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 5 6 6 2 4 7 7 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 9 9 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 121.1503 117.2267 118.1421 117.8708 113.2381 117.5388 115.4285 109.4546 123.6056 122.7993 117.0811 118.9109 117.861 117.6067 114.5569 110.7801 112.2787 109.6706 107.7559 107.9648 108.2553 109.5637 112.3166 111.0112 108.208 107.8282 107.7661 120.533 120.423 119.031 120.5406 119.2363 120.2213 120.4983 119.2361 120.262 120.0694 119.9148 120.0148 120.1239 119.9037 119.9722 119.7346 120.1499 120.115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 7 7 1 1 2 2 4 4 3 3 9 9 3 3 8 8 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 1 7 1 7 13 14 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 13 14 13 14 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -1.0248 141.8673 -147.0689 -4.1768 3.0619 -141.5861 145.1565 0.5085 -84.4571 36.071 156.4658 -153.4073 -32.8793 87.5155 62.8239 -176.648 -56.2532 -152.7238 -32.437 88.2926 -85.2509 35.0359 155.7655 58.6233 178.9102 -60.3602 -1.7291 142.0658 -139.8991 3.8958 -99.156 79.5203 115.4098 -65.9139 41.1427 -140.181 179.2475 -0.2654 0.553 -178.9599 -179.2023 0.114 -0.5063 178.81 -0.2668 -179.9166 179.2413 -0.4085 0.1733 -179.9906 -179.1359 0.7002 -0.0737 -179.8158 179.5758 -0.1663 0.12 179.8622 -179.7159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.0216999999999 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25BrCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.000291 0.000000 1.954272 1.544078 0.000000 2.965681 1.526977 1.515615 0.000000 3.208891 1.508387 2.630399 2.616053 0.000000 4.306684 1.510723 2.616770 2.608650 2.521587 0.000000 2.818323 2.660228 1.481749 2.627263 3.913798 3.061203 0.000000 3.684774 3.710002 2.503238 3.147038 5.065485 4.038594 1.403570 0.000000 3.488485 3.304036 2.497754 3.788943 4.358614 3.308172 1.404844 2.430321 0.000000 4.839127 4.916080 3.783441 4.500521 6.287865 4.966996 2.424327 1.397346 2.799224 0.000000 4.691520 4.617633 3.779263 4.968386 5.734835 4.394952 2.424841 2.799925 1.396264 2.422131 0.000000 5.259419 5.287689 4.282156 5.258476 6.570670 5.116638 2.800435 2.423721 2.423189 1.398381 1.399238 0.000000 3.050909 2.274826 2.265670 1.088945 2.827208 3.525275 3.515263 3.924336 4.716498 5.312870 5.919456 6.168863 0.000000 3.890638 2.275429 2.255891 1.089066 3.531242 2.814681 2.856366 2.970097 4.066049 4.212663 5.042326 5.103513 1.780991 0.000000 3.187629 2.160320 2.970607 3.433140 1.098998 2.936575 4.061436 5.363746 4.184995 6.475730 5.541554 6.552375 3.729368 4.371684 0.000000 2.960033 2.183166 2.896294 2.714573 1.098385 3.468972 4.336969 5.364758 4.975780 6.676051 6.367931 7.104883 2.498025 3.726346 1.764745 0.000000 4.298599 2.165538 3.559468 3.242950 1.096946 2.673545 4.769685 5.873749 5.162610 7.068918 6.491197 7.335278 3.409840 3.975993 1.772991 1.762657 0.000000 5.146675 2.160256 3.493301 3.055602 2.830737 1.097503 4.064642 4.901694 4.390246 5.838918 5.417283 6.062596 3.805781 3.108964 3.424864 3.731939 2.556078 0.000000 4.624789 2.183501 2.743984 2.789857 3.484971 1.098220 2.687663 3.400904 2.953214 4.155953 3.798869 4.324882 3.836626 2.643284 3.884313 4.334797 3.735517 1.766967 0.000000 4.571592 2.165178 3.142216 3.514828 2.756181 1.097536 3.424723 4.575703 3.221423 5.351951 4.255913 5.219484 4.399529 3.847717 2.761545 3.822768 2.882218 1.772022 1.765070 0.000000 3.803070 3.883901 2.715676 2.899867 5.205017 4.409309 2.163442 1.089053 3.417042 2.160879 3.888892 3.411278 3.464321 2.577371 5.678314 5.331524 5.983584 5.126940 3.842104 5.131442 0.000000 3.455227 3.162069 2.702525 4.035116 3.901990 3.144672 2.162523 3.415642 1.089313 3.888446 2.162086 3.412487 4.910725 4.506042 3.496318 4.608600 4.671601 4.220888 3.113291 2.749857 4.314276 0.000000 5.657461 5.794738 4.657799 5.177263 7.195862 5.855097 3.410591 2.156615 3.887989 1.088782 3.408855 2.159218 5.899579 4.741641 7.461834 7.518132 7.956556 6.644017 4.987047 6.325862 2.486484 4.977181 0.000000 5.432365 5.340720 4.652183 5.889621 6.321556 4.976009 3.411505 3.888653 2.156162 3.408521 1.088743 2.159701 6.850437 6.011886 5.976607 7.027249 7.027179 5.975434 4.452010 4.614212 4.977590 2.489407 4.307674 0.000000 6.289660 6.348523 5.370385 6.320157 7.630738 6.077686 3.888665 3.409325 3.408575 2.159465 2.159979 1.088230 7.229914 6.101228 7.578807 8.186423 8.372719 6.988717 5.233748 6.123587 4.309518 4.310996 2.487101 2.487146 0.000000 1.0069666 0.5272589 0.4255031 -9.90557 -9.90482 -9.90447 -9.90283 -9.88626 -9.88334 -0.82667 -0.78219 -0.72782 -0.68970 -0.68250 -0.66001 -0.62540 -0.57126 -0.55223 -0.52136 -0.49365 -0.45351 -0.42969 -0.42428 -0.41138 -0.39932 -0.38629 -0.37873 -0.36194 -0.35201 -0.34088 -0.33179 -0.32621 -0.30933 -0.30903 -0.30164 -0.28263 -0.26882 -0.23415 -0.22989 -0.22131 -0.21699 -0.05991 -0.03805 -0.01050 0.04456 0.04896 0.05792 0.07518 0.09493 0.09925 0.10804 0.11163 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.21306 0.77753 1.35007 0.96720 1.34895 0.50544 0.19711 0.53601 0.03630 0.02009 0.04025 1.17428 0.81411 0.73822 0.40134 0.87484 0.86457 0.86344 -0.03730 -0.08076 -0.00549 1.17435 0.81394 0.71704 0.73216 0.89089 0.73752 0.95056 0.12032 0.02999 0.21969 1.17420 0.81428 0.73189 0.61558 0.91890 0.91744 0.86069 0.22824 0.23634 0.10158 1.17420 0.81426 0.72575 0.71275 0.88138 0.92901 0.92143 0.16497 0.22127 0.21780 1.17421 0.81426 0.72705 0.71364 0.93133 0.87594 0.92353 0.22845 0.16317 0.21423 1.17434 0.81388 0.75591 0.38574 0.89429 0.78558 0.93244 -0.18680 0.19931 -0.26845 1.17436 0.81399 0.75298 0.54890 0.92515 0.76277 0.93975 0.05649 0.22386 0.20673 1.17436 0.81397 0.75374 0.53631 0.93315 0.76240 0.93287 0.06840 0.21641 0.16367 1.17438 0.81411 0.75552 0.51278 0.92774 0.76041 0.93521 0.04692 0.23746 0.06578 1.17438 0.81411 0.75547 0.51464 0.92271 0.76080 0.94048 -0.00283 0.24323 0.11763 1.17439 0.81414 0.75621 0.52159 0.94079 0.76038 0.91828 0.14679 0.23726 -0.02877 0.51295 0.22491 0.51474 0.24038 0.51133 0.25634 0.51222 0.24703 0.51376 0.26534 0.51296 0.26133 0.51249 0.25348 0.51334 0.26945 0.51829 0.23152 0.51847 0.23440 0.51938 0.24954 0.51943 0.24859 0.51929 0.24706 -0.2919 -2.2499 0.0983 2.2709 -74.6873 -87.5566 -75.5914 -1.5874 0.0470 0.2217 4.5911 -8.2781 3.6870 -1.5874 0.0470 0.2217 -75.1754 -55.2501 -3.5144 -12.5316 -24.8826 -0.5267 -25.6798 -18.7495 -2.8730 -0.3416 -2005.2078 -799.1167 -458.0983 -54.7844 19.8179 -74.6672 -41.7536 21.5085 -30.4703 -513.1680 -412.0834 -229.1891 -1.5809 3.1916 -20.6592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.0216999999999 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25BrCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.085590 0.000000 2.048991 1.546639 0.000000 3.035140 1.552235 1.525975 0.000000 3.323260 1.526725 2.676921 2.641180 0.000000 4.417531 1.531492 2.627727 2.641499 2.553707 0.000000 2.913711 2.683976 1.498635 2.655579 3.981614 3.080333 0.000000 3.793928 3.735936 2.532956 3.170714 5.132560 4.043714 1.418005 0.000000 3.575252 3.364407 2.533334 3.850404 4.464938 3.379643 1.420060 2.445749 0.000000 4.952270 4.967585 3.831447 4.547428 6.380239 5.001149 2.457942 1.412503 2.825033 0.000000 4.784381 4.692558 3.829687 5.043544 5.854252 4.479626 2.457326 2.824083 1.410332 2.447524 0.000000 5.367790 5.361451 4.340151 5.329937 6.687278 5.186333 2.841603 2.448771 2.449067 1.414106 1.415843 0.000000 3.048044 2.269647 2.254911 1.093684 2.795827 3.549124 3.535722 3.967743 4.753779 5.375158 5.977501 6.239496 0.000000 3.961700 2.292856 2.254201 1.096433 3.551312 2.825874 2.861403 2.960744 4.107640 4.229507 5.097796 5.150855 1.842562 0.000000 3.565376 2.180331 3.154754 3.536371 1.106479 2.844114 4.243680 5.550243 4.377392 6.676003 5.735370 6.757206 3.804020 4.429410 0.000000 2.864696 2.195710 2.853523 2.780900 1.102052 3.518786 4.299197 5.365979 4.928077 6.684920 6.336402 7.100691 2.541417 3.820951 1.783971 0.000000 4.364937 2.166044 3.556810 3.123833 1.106261 2.775532 4.828100 5.882216 5.342096 7.131051 6.690353 7.482234 3.187894 3.850057 1.789745 1.789451 0.000000 5.242520 2.168930 3.512354 3.104368 2.793496 1.106365 4.109774 4.945368 4.479227 5.916206 5.531068 6.172716 3.845036 3.166083 3.195078 3.793739 2.557239 0.000000 4.750707 2.201197 2.761993 2.791443 3.519729 1.103090 2.729605 3.402640 3.079253 4.200129 3.941641 4.431869 3.839068 2.602729 3.856721 4.374029 3.791937 1.789842 0.000000 4.669238 2.187334 3.133791 3.546361 2.829354 1.106326 3.399839 4.540804 3.236109 5.336634 4.279678 5.230165 4.420139 3.852671 2.672112 3.855358 3.139167 1.788153 1.784802 0.000000 3.912221 3.887752 2.735228 2.893031 5.246742 4.385654 2.174949 1.096093 3.437147 2.180635 3.920108 3.443291 3.500563 2.529007 5.852176 5.350008 5.910721 5.139715 3.792531 5.082492 0.000000 3.525811 3.230251 2.734936 4.102810 4.019715 3.239754 2.176703 3.436691 1.095984 3.920929 2.179024 3.443871 4.940575 4.558359 3.686276 4.540616 4.917507 4.316681 3.267116 2.799898 4.338594 0.000000 5.774016 5.844174 4.708426 5.219064 7.283820 5.882007 3.448664 2.177061 3.920770 1.095750 3.441506 2.179579 5.967633 4.751910 7.662548 7.541740 7.987770 6.717052 5.012583 6.307315 2.510687 5.016636 0.000000 5.518528 5.425854 4.706735 5.974756 6.452321 5.080538 3.448439 3.919802 2.174968 3.440923 1.095726 2.180665 6.911671 6.080240 6.163286 6.987967 7.279555 6.105898 4.623984 4.660857 5.015809 2.508955 4.347789 0.000000 6.400117 6.431809 5.435948 6.400074 7.756682 6.158680 3.937413 3.442317 3.441877 2.181079 2.182269 1.095810 7.310291 6.158267 7.786914 8.188356 8.538141 7.113489 5.353614 6.145097 4.349861 4.349591 2.512615 2.513055 0.000000 0.9633053 0.5097239 0.4079294 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= 146 146 146 146 146 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4753 NPrTT= 23496 LenC2= 4576 LenP2D= 16080. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 1.02D-03 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 146 146 146 146 146 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -439.473653831942 -439.548433483384 -0.074779651442 -439.709480127505 -0.161046644121 -439.711284531153 -0.001804403648 -439.713568482709 -0.002283951556 -439.713619965860 -0.000051483152 -439.713641218861 -0.000021253000 -439.713642198616 -0.000000979755 -439.713642270908 -0.000000072292 -439.713642280174 -0.000000009267 -439.713642282986 -0.000000002811 -439.713642283085 -0.000000000100 -439.713642283099 -0.000000000013 -439.713642283 13 4.290035374437e+02 -2.314960264071e+03 7.960860602792e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876894. IVT= 85191 IEndB= 85191 NGot= 402653184 MDV= 343397113 LenX= 343397113 LenY= 343375063 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.14855482e-01 -8.85178835e-01 3.86881352e-02 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 35 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005972912 0.023982964 -0.003289509 0.000346720 0.000703876 -0.001977612 0.002027704 -0.012148393 0.003353610 0.002727577 -0.001406643 0.014955420 0.008904902 0.005824504 -0.001647079 -0.006332783 -0.006572582 -0.000576023 0.004965505 -0.002511579 0.001763246 0.001579923 0.000512202 0.004604581 0.001926406 0.000196191 -0.004715094 -0.006120196 -0.000052349 0.008970085 -0.002699991 -0.000665422 -0.010339566 -0.010284460 -0.001567540 -0.000930881 0.004546033 0.005520435 -0.003138734 -0.006487019 -0.005199765 -0.000652188 -0.000869570 0.000921632 -0.004916572 0.000261617 0.002689526 0.001798004 0.002213217 -0.005860757 0.000119839 0.005169907 -0.002888539 0.001396211 -0.003222229 -0.000338307 0.001788426 -0.000001035 0.000209089 -0.005939767 0.002656468 0.000300163 0.003814384 0.002974162 0.000048674 -0.003159244 -0.003169753 -0.000140305 0.003742931 -0.001973632 -0.000735758 -0.004414671 -0.005112384 -0.000821320 -0.000609793 0.023982964 0.005234927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -439.719627801985 -439.719635652562 -0.000007850577 -439.719635605074 0.000000047488 -439.719635690232 -0.000000085158 -439.719635692306 -0.000000002074 -439.719635693129 -0.000000000823 -439.719635693147 -0.000000000018 -439.719635693167 -0.000000000020 -439.719635693 8 4.284632436940e+02 -2.297709843527e+03 7.877687164071e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876894. IVT= 85191 IEndB= 85191 NGot= 402653184 MDV= 343397113 LenX= 343397113 LenY= 343375063 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= 10878 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 O O O O O O O O O O O O O O O O O O O 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 -9.964695 -9.932478 -9.924384 -9.912841 -9.911914 -9.911640 -9.911091 -9.910445 -9.907772 -9.891813 -9.888339 -0.817859 -0.776946 -0.715918 -0.687317 -0.680114 -0.657839 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1.141593 1.156132 1.175819 1.200673 1.209175 1.249832 1.257510 1.297821 1.333002 1.496298 7.148801 22.304181 22.473647 22.545125 22.551507 22.599955 22.619728 22.645908 22.661948 22.676020 22.681593 22.774476 15.958843 15.959186 15.954750 15.956120 15.955568 15.955829 15.954716 15.954535 15.956098 15.956402 15.956408 1.375005 1.488221 0.795996 1.441521 1.602829 1.404091 1.354957 1.485592 1.439523 1.359868 1.187088 1.215439 1.083492 1.160108 1.314161 1.173248 1.002775 1.179038 1.099246 1.006443 1.093578 1.046807 1.070569 1.244898 1.325220 1.295149 1.163661 1.069952 1.072176 1.109410 0.956645 1.096460 1.341675 1.373976 1.456636 0.379951 0.375059 0.447059 1.322363 1.609018 1.151188 1.020808 1.185389 1.093935 1.177792 1.116433 1.032829 1.120884 1.162915 1.065016 1.349882 1.013370 0.989220 1.050942 1.243486 1.200288 1.051251 1.300254 1.045756 1.296256 1.273464 1.192597 1.400644 1.514885 1.373184 1.382354 1.535409 1.292843 1.362126 1.530115 1.700673 1.813307 1.658448 2.326247 1.960078 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-0.39336 -0.27232 0.55278 0.50982 -0.33499 0.51794 -1.43893 0.80494 -0.55707 0.22156 0.26492 -2.29518 -1.07310 0.14158 3.04170 -0.52663 -0.16852 -0.20312 -2.16609 0.04203 -0.09047 0.07444 -0.09806 -0.01185 -0.01214 -0.03167 -0.00576 -0.01055 -0.06868 0.04926 -0.03137 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.21485 0.77259 1.34240 0.96011 1.34753 0.52867 0.22293 0.55335 0.03580 0.01934 0.04025 1.17434 0.81412 0.73688 0.43414 0.86927 0.85605 0.85164 -0.02406 -0.06990 0.01077 1.17447 0.81392 0.72130 0.73468 0.88138 0.70280 0.94171 0.10387 0.06817 0.19386 1.17424 0.81428 0.73236 0.62637 0.91419 0.91374 0.84945 0.22434 0.23821 0.09585 1.17424 0.81429 0.72581 0.71386 0.86913 0.92886 0.91596 0.15665 0.21046 0.21208 1.17425 0.81428 0.72617 0.71865 0.92622 0.86633 0.91945 0.21562 0.16030 0.21397 1.17438 0.81392 0.75509 0.41311 0.88551 0.78192 0.92504 -0.17472 0.19847 -0.26876 1.17440 0.81401 0.75277 0.56556 0.91761 0.75592 0.93502 0.05528 0.23046 0.19635 1.17439 0.81400 0.75387 0.55245 0.92592 0.75515 0.92799 0.06972 0.22139 0.15886 1.17441 0.81414 0.75520 0.52495 0.91929 0.75637 0.92948 0.04562 0.24307 0.06539 1.17441 0.81414 0.75529 0.52634 0.91445 0.75627 0.93488 0.00105 0.24574 0.11236 1.17443 0.81416 0.75644 0.53540 0.93544 0.75234 0.91086 0.14295 0.24098 -0.02767 0.51009 0.22513 0.51132 0.24396 0.50892 0.27073 0.50919 0.25337 0.50940 0.27752 0.50923 0.27181 0.51049 0.25919 0.50964 0.27501 0.51509 0.24025 0.51515 0.24154 0.51584 0.25602 0.51589 0.25538 0.51567 0.25404 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 Br C C C C C C C C C C C H H H H H H H H H H H H H -0.037820 0.346734 -0.336153 -0.583034 -0.721338 -0.735221 0.496030 -0.397389 -0.353735 -0.227937 -0.234946 -0.235329 0.264782 0.244720 0.220352 0.237434 0.213075 0.218963 0.230323 0.215356 0.244665 0.243314 0.228140 0.228731 0.230284 0.00000 -1.69908782e-01 -1.02022683e+00 3.41500759e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4319 -2.5932 0.0868 2.6303 -74.1194 -88.7351 -75.7138 -1.9533 0.1036 -0.0364 5.4034 -9.2123 3.8089 -1.9533 0.1036 -0.0364 -77.0349 -61.5523 -4.9583 -12.7385 -27.2494 -0.7735 -26.7882 -20.7859 -2.6511 0.4544 -2058.4976 -850.5622 -462.6806 -62.2361 20.7113 -81.8158 -39.2777 17.7358 -29.7169 -534.0368 -423.1868 -239.6337 -3.3942 3.3026 -22.9309 0 -439.7196357 7.178E-9 5.033E-5 4.0172883,-6.8491366,2.8318482,-1.4522208,0.0769915,-0.0270879 C01 [X(C11H13Br1)] -0.1699088 -1.0202268 0.0341501 @ -0.000020937 -0.000052594 -0.000025340 -0.000118524 -0.000173661 -0.000020497 0.000069517 0.000263670 -0.000077355 0.000035720 0.000011391 0.000152163 0.000106910 0.000069841 -0.000001858 -0.000034478 -0.000048598 -0.000036394 0.000003172 -0.000056996 0.000025322 -0.000016034 -0.000032117 -0.000015468 -0.000007356 -0.000011272 0.000013967 0.000007055 0.000017699 0.000003502 0.000005059 -0.000002396 0.000000788 0.000003508 -0.000009422 0.000003433 0.000008016 0.000026603 -0.000041176 -0.000013027 -0.000006705 -0.000038484 -0.000025647 -0.000018700 0.000005154 -0.000021665 -0.000009334 0.000003138 -0.000013735 -0.000018045 0.000004409 0.000016352 0.000016825 0.000012757 0.000010625 0.000022065 0.000020843 0.000005617 -0.000001480 0.000007013 -0.000002923 0.000020864 0.000004630 0.000002646 -0.000009844 -0.000008925 0.000001769 0.000014356 0.000003630 0.000001047 -0.000010197 0.000000301 -0.000002687 -0.000001951 0.000004446 212.0216999999999 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25BrCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000269417 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H13Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.0216999999999 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25BrCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11544.inp" -scrdir="/scratch/" chk=000269417-Freq.chk nprocshared=4 mem=3GB #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 000269417 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 79 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000282 0.000076 0.022316 0.006034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.082485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.7582560949 147 335 147 43 43 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 25 25 25 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 0 212.0216999999999 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25BrCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.085591 0.000000 2.048990 1.546640 0.000000 3.035140 1.552235 1.525975 0.000000 3.323260 1.526724 2.676921 2.641180 0.000000 4.417530 1.531491 2.627726 2.641498 2.553707 0.000000 2.913711 2.683976 1.498635 2.655579 3.981614 3.080332 0.000000 3.793928 3.735937 2.532956 3.170714 5.132561 4.043714 1.418004 0.000000 3.575252 3.364407 2.533333 3.850404 4.464939 3.379643 1.420060 2.445748 0.000000 4.952270 4.967585 3.831447 4.547428 6.380239 5.001149 2.457942 1.412503 2.825032 0.000000 4.784380 4.692558 3.829686 5.043543 5.854252 4.479625 2.457326 2.824082 1.410331 2.447524 0.000000 5.367790 5.361451 4.340151 5.329938 6.687279 5.186333 2.841604 2.448771 2.449067 1.414106 1.415843 0.000000 3.048044 2.269648 2.254911 1.093684 2.795828 3.549124 3.535721 3.967742 4.753779 5.375158 5.977501 6.239496 0.000000 3.961700 2.292856 2.254202 1.096434 3.551312 2.825873 2.861403 2.960745 4.107640 4.229507 5.097796 5.150856 1.842562 0.000000 3.565376 2.180331 3.154754 3.536371 1.106479 2.844114 4.243680 5.550242 4.377392 6.676002 5.735370 6.757206 3.804020 4.429410 0.000000 2.864695 2.195710 2.853523 2.780900 1.102052 3.518786 4.299197 5.365979 4.928077 6.684920 6.336402 7.100692 2.541417 3.820951 1.783971 0.000000 4.364937 2.166043 3.556811 3.123833 1.106260 2.775533 4.828100 5.882216 5.342096 7.131051 6.690353 7.482234 3.187894 3.850057 1.789745 1.789451 0.000000 5.242521 2.168930 3.512355 3.104368 2.793496 1.106365 4.109774 4.945368 4.479227 5.916206 5.531068 6.172717 3.845037 3.166083 3.195079 3.793740 2.557240 0.000000 4.750706 2.201196 2.761993 2.791442 3.519729 1.103090 2.729605 3.402639 3.079253 4.200128 3.941641 4.431870 3.839067 2.602729 3.856720 4.374028 3.791937 1.789842 0.000000 4.669238 2.187334 3.133792 3.546361 2.829355 1.106327 3.399839 4.540804 3.236109 5.336634 4.279678 5.230166 4.420139 3.852672 2.672112 3.855359 3.139168 1.788153 1.784802 0.000000 3.912221 3.887752 2.735228 2.893032 5.246743 4.385654 2.174948 1.096094 3.437146 2.180634 3.920108 3.443291 3.500563 2.529008 5.852176 5.350008 5.910721 5.139715 3.792531 5.082492 0.000000 3.525811 3.230251 2.734935 4.102810 4.019715 3.239753 2.176703 3.436690 1.095984 3.920928 2.179023 3.443871 4.940574 4.558359 3.686276 4.540616 4.917507 4.316681 3.267115 2.799898 4.338594 0.000000 5.774017 5.844175 4.708426 5.219065 7.283821 5.882007 3.448664 2.177062 3.920769 1.095751 3.441506 2.179579 5.967633 4.751911 7.662548 7.541740 7.987771 6.717052 5.012583 6.307315 2.510687 5.016636 0.000000 5.518528 5.425854 4.706734 5.974756 6.452321 5.080537 3.448439 3.919802 2.174968 3.440923 1.095726 2.180665 6.911671 6.080241 6.163286 6.987967 7.279555 6.105897 4.623984 4.660856 5.015809 2.508955 4.347789 0.000000 6.400117 6.431810 5.435948 6.400074 7.756683 6.158680 3.937413 3.442317 3.441877 2.181079 2.182269 1.095810 7.310290 6.158268 7.786914 8.188356 8.538142 7.113489 5.353614 6.145096 4.349862 4.349591 2.512615 2.513055 0.000000 C11H13Br 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 0 212.0216999999999 AuxInfo=1/0/N:5,6,12,10,11,8,9,4,7,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25BrCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9633054 0.5097239 0.4079293 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= 4753 NPrTT= 23496 LenC2= 4576 LenP2D= 16080. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 1.02D-03 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 146 146 146 146 146 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -439.496584990649 -439.561645363854 -0.065060373205 -439.714070881088 -0.152425517234 -439.716215340370 -0.002144459282 -439.719180281140 -0.002964940770 -439.719527211098 -0.000346929958 -439.719554567971 -0.000027356873 -439.719556049805 -0.000001481834 -439.719556168653 -0.000000118848 -439.719556178950 -0.000000010297 -439.719556182038 -0.000000003088 -439.719556182250 -0.000000000211 -439.719556182265 -0.000000000015 -439.719556182267 -0.000000000003 -439.719556182 14 4.284635658104e+02 -2.297710330000e+03 7.877689519121e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=60877138. IVT= 85435 IEndB= 85435 NGot= 402653184 MDV= 343396869 LenX= 343396869 LenY= 343374819 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652783 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=60799185. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 5.73D-15 1.28D-09 XBig12= 2.80D+02 9.24D+00. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.73D-15 1.28D-09 XBig12= 5.15D+01 1.46D+00. 75 vectors produced by pass 2 Test12= 5.73D-15 1.28D-09 XBig12= 2.22D-01 5.72D-02. 75 vectors produced by pass 3 Test12= 5.73D-15 1.28D-09 XBig12= 4.09D-05 6.64D-04. 40 vectors produced by pass 4 Test12= 5.73D-15 1.28D-09 XBig12= 7.57D-09 7.86D-06. 3 vectors produced by pass 5 Test12= 5.73D-15 1.28D-09 XBig12= 1.10D-12 8.70D-08. 1 vectors produced by pass 6 Test12= 5.73D-15 1.28D-09 XBig12= 4.32D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 345 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.356 1.025 112.823 0.968 -1.463 116.656 277.652 11.252 183.915 3.967 -3.083 233.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1008.500S 2018-02-28T11:07:24.000+01:00 -9.96469 -9.93249 -9.92437 -9.91283 -9.91190 -9.91163 -9.91107 -9.91043 -9.90777 -9.89182 -9.88834 -0.81786 -0.77693 -0.71592 -0.68731 -0.68011 -0.65784 -0.62377 -0.56994 -0.55125 -0.51929 -0.49087 -0.45140 -0.42969 -0.42078 -0.40878 -0.39951 -0.38472 -0.37815 -0.36205 -0.34922 -0.34041 -0.33144 -0.32687 -0.31170 -0.30966 -0.30131 -0.27850 -0.26530 -0.23351 -0.22984 -0.22340 -0.21861 -0.07395 -0.04275 -0.02099 0.04614 0.04975 0.05610 0.07191 0.09117 0.09415 0.10247 0.10754 0.11667 0.12414 0.12845 0.13619 0.14138 0.15346 0.16293 0.16731 0.18167 0.18485 0.18830 0.20044 0.20489 0.21669 0.22176 0.22220 0.23801 0.25327 0.26780 0.27720 0.29065 0.29252 0.30360 0.31332 0.33642 0.33735 0.35470 0.36065 0.36608 0.37687 0.38442 0.38606 0.39065 0.39745 0.40238 0.41154 0.41512 0.42654 0.42878 0.44639 0.45336 0.47381 0.48962 0.49902 0.50563 0.51211 0.52708 0.53560 0.56753 0.59535 0.59972 0.62011 0.62777 0.65998 0.68225 0.71140 0.74867 0.82901 0.87856 0.89901 0.91649 0.93111 0.95887 0.97208 0.98190 1.02368 1.03697 1.07096 1.10004 1.10464 1.11038 1.14159 1.15614 1.17584 1.20068 1.20918 1.24985 1.25751 1.29782 1.33300 1.49632 7.14883 22.30419 22.47365 22.54513 22.55152 22.59995 22.61974 22.64590 22.66194 22.67603 22.68160 22.77449 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 Br C C C C C C C C C C C H H H H H H H H H H H H H -0.037951 0.346520 -0.336034 -0.582885 -0.721247 -0.735253 0.496195 -0.397420 -0.353684 -0.227980 -0.234929 -0.235322 0.264788 0.244674 0.220335 0.237434 0.213052 0.218960 0.230321 0.215365 0.244630 0.243312 0.228157 0.228700 0.230263 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br C C C C C C C C C C C -0.037951 0.346520 -0.336034 -0.073423 -0.050427 -0.070607 0.496195 -0.152790 -0.110372 0.000177 -0.006229 -0.005058 0.00000 4.08358631e-01 9.41473400e-01 1.36007385e-01 1.64355626e+02 1.02503121e+00 1.12823339e+02 9.68184362e-01 -1.46322715e+00 1.16655688e+02 -15.6133 -13.7161 -4.9386 0.0003 0.0003 0.0004 45.2907 76.4900 99.3242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.1891 76.4580 99.3166 135.0160 154.8658 182.3351 212.2488 237.8581 266.2674 292.4423 359.4318 385.3427 403.3554 409.6111 497.3935 517.9071 596.8977 613.5956 702.4159 711.7960 730.2053 782.1018 855.0628 855.4192 897.0864 930.6407 954.9674 962.4797 980.6117 990.8095 995.9485 998.1707 1021.2727 1041.4461 1054.9366 1073.7766 1087.9955 1126.5786 1172.7544 1185.6333 1240.6275 1267.1149 1314.8038 1366.2441 1376.3641 1384.5620 1397.7403 1434.5475 1448.4658 1461.0908 1462.9456 1477.0760 1479.9760 1488.4710 1586.6631 1609.1885 2974.7488 2979.0201 3059.7317 3064.6714 3086.2468 3090.8270 3099.7197 3124.1142 3129.7376 3141.1379 3150.6444 3165.3436 3192.8724 3.9452 5.3064 3.0462 1.7421 3.5395 1.4901 1.2819 5.6071 3.1727 3.0303 2.2651 3.4890 2.7222 2.3523 3.4593 2.9877 3.8446 6.3476 1.7939 4.1963 2.9252 1.9966 1.8628 1.8571 1.3729 1.4540 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