Gaussian 09 GINC-KIMIK2075 CBGUSER 000180714 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.0243999999999 0 1 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24BrNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16516.inp" -scrdir="/scratch/" chk=000180714.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 7 8 17 9 23 24 5 6 8 7 10 9 14 15 11 16 18 19 12 20 13 21 13 22 1.9194 1.4003 1.4128 1.0007 1.4923 1.0154 1.0151 1.445 1.484 1.3872 1.4388 1.4065 1.5414 1.1121 1.1097 1.4112 1.0759 1.1134 1.1113 1.3855 1.0886 1.381 1.0863 1.4159 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 23 5 5 6 4 4 7 4 4 4 9 9 14 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 7 7 13 10 10 13 1 1 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 17 17 23 24 24 6 8 8 7 10 10 9 14 15 14 15 15 5 11 11 4 16 16 6 18 19 18 19 19 12 20 20 13 21 21 13 22 22 11 12 12 108.3589 126.0548 125.5856 110.3367 110.8185 107.0207 125.8673 107.4307 126.7012 106.965 133.8977 119.1373 110.7904 111.023 110.2054 109.1884 110.3698 105.1192 107.7149 130.2441 122.041 109.5306 121.3712 129.0982 109.1564 107.9532 113.6464 109.5153 109.8333 106.6386 119.1749 119.813 121.012 116.0912 121.1937 122.7152 120.1346 120.2421 119.6233 118.6426 117.9365 123.4209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 17 17 7 7 17 17 23 23 23 24 24 24 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 2 2 5 5 5 5 20 20 7 7 21 21 10 10 22 22 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 11 5 11 4 16 4 16 6 18 19 6 18 19 7 10 7 10 9 14 15 9 14 15 2 16 2 16 2 11 2 11 12 20 12 20 3 18 19 3 18 19 3 18 19 13 21 13 21 13 22 13 22 1 12 1 12 1 11 1 11 0.0212 -179.9247 -179.69 0.3641 -0.046 -179.9916 179.667 -0.2787 -177.7103 -58.7437 59.3198 63.9362 -177.0972 -59.0337 -179.7288 0.3835 -0.0376 -179.9254 80.5947 -157.9014 -41.8488 -99.0378 22.4661 138.5187 0.0515 179.9917 179.7394 -0.3205 0.0099 179.9611 179.9173 -0.1315 -179.9932 0.1011 0.1298 -179.776 175.946 57.956 -58.8373 53.369 -64.621 178.5858 -61.7062 -179.6962 63.5105 179.9756 -0.051 0.0365 -179.9902 -0.0398 -179.9718 179.8648 -0.0672 -179.9489 0.0591 0.0782 -179.9138 179.9487 -0.0593 -0.1189 179.8732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 144 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4689 LenP2D= 16307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 5.02D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00240 0.00292 0.01450 0.01581 0.01712 0.01767 0.01838 0.01959 0.02006 0.02046 0.02104 0.02140 0.02149 0.02209 0.03058 0.04039 0.04219 0.04361 0.05458 0.05508 0.08932 0.09661 0.12497 0.12962 0.14232 0.15871 0.15997 0.15999 0.16002 0.16092 0.16429 0.17802 0.20775 0.22203 0.22432 0.22826 0.23434 0.24425 0.24822 0.24967 0.25367 0.28164 0.31401 0.32294 0.32470 0.32555 0.32712 0.34855 0.34991 0.35141 0.35361 0.35761 0.36550 0.37418 0.41334 0.41810 0.42092 0.43657 0.43744 0.44975 0.45548 0.46431 0.47427 0.48705 0.49872 RFO step: Lambda=-3.98815111D-08. 1 2 3 0.00097328 0.00000151 0.00000000 0.00000143 0.00000022 0.00000022 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 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 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 3.72420 2.63952 2.65719 1.92238 2.78892 1.93523 1.93737 2.74997 2.85059 2.63548 2.72345 2.68320 2.93424 2.08798 2.09855 2.67097 2.05740 2.08945 2.11039 2.66182 2.07004 2.65436 2.06659 2.68796 2.06620 1.90284 2.19179 2.18847 2.00135 1.99107 1.95329 2.21784 1.85458 2.21064 1.87834 2.33460 2.07021 1.97789 1.93527 1.91780 1.87721 1.89218 1.85900 1.86980 2.27079 2.14259 1.91922 2.11048 2.25348 1.92208 1.88942 1.99346 1.89547 1.89952 1.86087 2.08802 2.10817 2.08699 2.02881 2.13545 2.11892 2.08866 2.10543 2.08910 2.06793 2.06719 2.14807 -0.00173 3.13510 -3.13004 0.00679 0.00206 -3.13457 3.13040 -0.00623 -2.89726 -0.82736 1.24250 1.10077 -3.11251 -1.04265 -3.12494 0.02702 0.00040 -3.13082 1.26160 -2.90852 -0.85808 -1.86055 0.25252 2.30296 -0.00149 3.13461 3.12394 -0.02314 0.00082 -3.13645 3.13388 -0.00338 3.13150 -0.00681 0.00116 -3.13715 3.12349 1.05730 -0.96206 0.97802 -1.08817 -3.10753 -1.02571 -3.09190 1.17193 -3.13387 0.00673 0.00232 -3.14027 0.00189 -3.14019 3.14024 -0.00184 -3.14096 0.00092 0.00162 -3.13968 3.13883 -0.00305 -0.00228 3.13903 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00005 0.00000 0.00005 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00010 0.00004 -0.00009 0.00001 0.00017 0.00007 0.00007 -0.00003 0.00001 0.00003 0.00006 -0.00005 -0.00008 -0.00001 0.00000 -0.00008 0.00000 -0.00002 0.00001 0.00008 0.00000 0.00007 -0.00001 -0.00010 -0.00001 0.00000 -0.00004 0.00004 -0.00014 -0.00023 -0.00019 0.00015 -0.00002 -0.00012 0.00001 0.00000 -0.00001 0.00012 -0.00008 -0.00001 -0.00005 -0.00014 0.00016 -0.00003 -0.00003 0.00006 0.00004 0.00001 -0.00005 -0.00028 0.00003 0.00014 -0.00003 0.00004 0.00010 0.00000 0.00017 -0.00017 -0.00011 0.00023 -0.00012 -0.00006 -0.00003 0.00009 -0.00013 0.00002 0.00012 0.00019 0.00003 -0.00003 -0.00019 -0.00013 -0.00004 0.00008 0.00017 -0.00199 -0.00217 -0.00193 -0.00136 -0.00154 -0.00130 0.00009 0.00006 0.00009 0.00006 -0.00037 -0.00041 -0.00027 -0.00038 -0.00042 -0.00027 0.00002 -0.00008 0.00003 -0.00007 -0.00017 -0.00002 -0.00015 0.00000 -0.00001 -0.00004 -0.00003 -0.00007 0.00002 0.00016 0.00003 0.00007 0.00022 0.00009 -0.00002 0.00012 -0.00001 0.00021 0.00014 0.00003 -0.00004 0.00004 0.00001 0.00008 0.00005 -0.00004 -0.00003 0.00004 0.00005 0.00000 -0.00001 0.00003 0.00002 0.00007 0.00004 0.00001 -0.00001 -0.00017 -0.00003 -0.00003 0.00001 -0.00005 -0.00003 0.00002 -0.00003 0.00011 0.00000 0.00004 0.00000 0.00000 0.00003 0.00000 0.00006 -0.00001 0.00005 -0.00002 -0.00007 -0.00001 0.00003 -0.00007 0.00004 0.00009 -0.00003 0.00007 0.00005 0.00005 -0.00010 -0.00002 0.00002 0.00000 0.00000 -0.00005 0.00004 0.00004 0.00008 -0.00011 -0.00002 0.00005 -0.00003 -0.00004 0.00009 -0.00005 0.00001 -0.00002 -0.00014 0.00014 0.00004 -0.00002 0.00002 -0.00003 0.00001 0.00004 0.00001 -0.00005 0.00000 -0.00006 0.00005 -0.00003 0.00006 -0.00003 -0.00002 -0.00001 -0.00012 -0.00011 0.00000 0.00001 0.00010 0.00011 -0.00114 -0.00098 -0.00111 -0.00130 -0.00114 -0.00127 -0.00008 -0.00003 -0.00002 0.00003 -0.00055 -0.00054 -0.00068 -0.00063 -0.00062 -0.00076 0.00001 0.00001 0.00007 0.00007 0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00004 0.00010 0.00001 -0.00017 -0.00024 -0.00032 -0.00014 -0.00021 -0.00028 -0.00007 -0.00014 -0.00021 -0.00006 0.00002 -0.00005 0.00003 -0.00009 -0.00004 -0.00001 0.00004 0.00004 0.00006 -0.00005 -0.00002 0.00003 0.00001 -0.00001 -0.00004 0.00017 0.00007 -0.00008 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00004 0.00000 0.00008 -0.00009 0.00004 -0.00001 0.00004 -0.00008 0.00000 0.00001 0.00001 0.00015 -0.00001 0.00012 -0.00003 -0.00016 -0.00002 0.00003 -0.00010 0.00007 -0.00006 -0.00026 -0.00011 0.00020 0.00003 -0.00022 -0.00001 0.00002 -0.00001 0.00012 -0.00013 0.00002 -0.00001 -0.00006 0.00005 -0.00005 0.00001 0.00003 0.00000 0.00010 -0.00010 -0.00027 0.00001 0.00000 0.00011 0.00009 0.00008 0.00002 0.00015 -0.00017 -0.00007 0.00025 -0.00017 -0.00006 -0.00009 0.00014 -0.00016 0.00007 0.00009 0.00017 0.00002 -0.00014 -0.00030 -0.00013 -0.00003 0.00018 0.00028 -0.00314 -0.00315 -0.00304 -0.00266 -0.00267 -0.00257 0.00000 0.00002 0.00007 0.00009 -0.00093 -0.00095 -0.00095 -0.00101 -0.00104 -0.00103 0.00003 -0.00007 0.00011 0.00000 -0.00015 -0.00001 -0.00017 -0.00003 0.00004 -0.00008 0.00006 -0.00006 -0.00016 -0.00008 -0.00029 -0.00007 0.00001 -0.00019 -0.00009 -0.00002 -0.00022 0.00015 0.00016 -0.00002 -0.00001 -0.00005 -0.00003 0.00007 0.00009 0.00000 0.00003 -0.00001 0.00002 0.00004 0.00000 0.00002 -0.00002 3.72437 2.63960 2.65711 1.92238 2.78892 1.93527 1.93741 2.74995 2.85055 2.63549 2.72352 2.68311 2.93428 2.08797 2.09859 2.67089 2.05740 2.08946 2.11040 2.66197 2.07003 2.65449 2.06656 2.68779 2.06618 1.90287 2.19169 2.18854 2.00129 1.99081 1.95319 2.21804 1.85461 2.21041 1.87833 2.33462 2.07020 1.97801 1.93514 1.91782 1.87720 1.89212 1.85906 1.86975 2.27080 2.14263 1.91922 2.11057 2.25338 1.92181 1.88943 1.99345 1.89558 1.89961 1.86095 2.08804 2.10832 2.08682 2.02874 2.13570 2.11874 2.08860 2.10535 2.08924 2.06777 2.06726 2.14816 -0.00156 3.13512 -3.13019 0.00650 0.00193 -3.13460 3.13058 -0.00595 -2.90040 -0.83050 1.23946 1.09811 -3.11518 -1.04522 -3.12494 0.02704 0.00047 -3.13073 1.26067 -2.90947 -0.85902 -1.86156 0.25148 2.30193 -0.00145 3.13454 3.12405 -0.02314 0.00067 -3.13646 3.13371 -0.00341 3.13154 -0.00689 0.00123 -3.13721 3.12333 1.05722 -0.96234 0.97795 -1.08816 -3.10772 -1.02581 -3.09192 1.17171 -3.13372 0.00689 0.00230 -3.14028 0.00184 -3.14022 3.14031 -0.00175 -3.14096 0.00095 0.00161 -3.13966 3.13887 -0.00304 -0.00226 3.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.005093 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.786136e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 7 8 17 9 23 24 5 6 8 7 10 9 14 15 11 16 18 19 12 20 13 21 13 22 1.9708 1.3968 1.4061 1.0173 1.4758 1.0241 1.0252 1.4552 1.5085 1.3946 1.4412 1.4199 1.5527 1.1049 1.1105 1.4134 1.0887 1.1057 1.1168 1.4086 1.0954 1.4046 1.0936 1.4224 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 9 23 5 5 6 4 4 7 4 4 4 9 9 14 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 7 7 13 10 10 13 1 1 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 17 17 23 24 24 6 8 8 7 10 10 9 14 15 14 15 15 5 11 11 4 16 16 6 18 19 18 19 19 12 20 20 13 21 21 13 22 22 11 12 12 109.0248 125.5804 125.39 114.6689 114.0799 111.9155 127.073 106.2596 126.6601 107.6208 133.7625 118.6143 113.3249 110.8827 109.8816 107.556 108.4142 106.5131 107.1316 130.1065 122.7614 109.9631 120.9214 129.1148 110.1271 108.2557 114.2166 108.6023 108.8347 106.6198 119.6349 120.7891 119.5757 116.2424 122.3525 121.4051 119.6713 120.6323 119.6964 118.4836 118.4411 123.0753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 17 17 7 7 17 17 23 23 23 24 24 24 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 2 2 5 5 5 5 20 20 7 7 21 21 10 10 22 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 11 5 11 4 16 4 16 6 18 19 6 18 19 7 10 7 10 9 14 15 9 14 15 2 16 2 16 2 11 2 11 12 20 12 20 3 18 19 3 18 19 3 18 19 13 21 13 21 13 22 13 22 1 12 1 12 1 11 1 -0.0994 179.628 -179.3382 0.3892 0.1178 -179.5975 179.3584 -0.3569 -166.0007 -47.4041 71.1899 63.0697 -178.3336 -59.7396 -179.0459 1.5481 0.0231 -179.3829 72.2842 -166.646 -49.1642 -106.6016 14.4682 131.9501 -0.0851 179.6002 178.9889 -1.3259 0.0468 -179.7053 179.5581 -0.1939 179.4217 -0.3902 0.0666 -179.7453 178.9627 60.5788 -55.1219 56.0365 -62.3474 -178.0481 -58.769 -177.1529 67.1464 -179.5575 0.3854 0.1327 -179.9245 0.1083 -179.9196 179.9225 -0.1054 -179.9637 0.0529 0.0929 -179.8906 179.842 -0.1745 -0.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.0243999999999 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24BrNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400531 0.000000 9.043539 5.922491 0.000000 6.113651 2.287032 3.788989 0.000000 4.700517 2.292830 4.700952 1.445044 0.000000 7.261146 3.728217 2.472366 1.484010 2.608325 0.000000 4.153254 1.400303 5.921769 2.317671 1.438794 3.758570 0.000000 6.428958 1.412772 4.731439 1.387175 2.283271 2.566540 2.281005 0.000000 7.717552 4.536615 1.492344 2.490376 3.343347 1.541378 4.493540 3.463738 0.000000 4.176010 3.614792 4.979401 2.623871 1.406460 3.295183 2.453336 3.674631 3.785080 0.000000 2.851675 2.550613 7.115187 3.668183 2.493188 5.046111 1.411197 3.667124 5.683426 2.872464 0.000000 2.869726 4.161343 6.307528 3.817938 2.407787 4.661250 2.782796 4.623469 5.093700 1.385464 2.462903 0.000000 1.919365 3.725176 7.228973 4.195939 2.781935 5.356679 2.369108 4.594048 5.879903 2.427783 1.380953 1.415946 0.000000 8.172722 4.090273 2.658456 2.150189 3.486073 1.112145 4.435178 2.745137 2.177055 4.320349 5.796043 5.664152 6.258006 0.000000 7.208446 4.362545 2.742781 2.138057 2.829225 1.109700 4.135653 3.365572 2.190441 3.116250 5.282422 4.476535 5.366796 1.764115 0.000000 7.449892 2.176258 4.882126 2.228074 3.338137 2.973859 3.298331 1.075913 3.801432 4.710428 4.642966 5.697508 5.644325 2.752629 3.873313 0.000000 5.703366 1.000660 6.793718 3.247310 3.262054 4.645261 2.147459 2.154662 5.423599 4.530468 2.913323 4.912750 4.240557 4.886734 5.316149 2.557327 0.000000 7.999122 4.360102 2.119194 2.726722 3.687779 2.182202 4.562025 3.289807 1.113368 4.374304 5.785212 5.595116 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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 -14.04703 -13.97105 -9.95089 -9.94571 -9.93254 -9.91877 -9.91509 -9.90817 -9.90605 -9.90523 -9.90069 -9.89602 -0.90143 -0.80289 -0.79575 -0.75004 -0.72741 -0.68481 -0.66597 -0.64195 -0.57768 -0.55985 -0.53825 -0.50892 -0.49470 -0.44551 -0.43281 -0.42789 -0.41881 -0.39995 -0.39608 -0.38803 -0.37413 -0.36015 -0.33853 -0.33386 -0.32537 -0.31874 -0.30748 -0.29209 -0.26842 -0.24907 -0.23979 -0.20414 -0.18569 -0.17704 -0.05019 -0.02799 -0.01913 0.01964 0.04342 0.04952 0.05665 0.06316 0.06598 0.09231 0.10622 0.11148 0.12308 0.12885 0.13695 0.14347 0.15886 0.16440 0.16958 0.17497 0.18568 0.19575 0.19910 0.21002 0.22249 0.23119 0.24578 0.26497 0.27418 0.28051 0.29179 0.29752 0.32451 0.32845 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-0.01156 -0.00099 -0.07526 -0.00525 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21215 0.78763 0.96838 1.35317 1.35167 0.19163 0.52245 0.55205 0.01071 0.02920 0.02233 1.15911 0.83118 0.82580 0.72018 0.97931 0.99433 1.15304 0.13899 0.15548 0.45496 1.15943 0.83100 0.84667 0.79215 1.00465 1.06574 0.98029 0.31156 0.34200 0.20376 1.17427 0.81397 0.74693 0.36442 0.90478 0.89779 0.82529 -0.21042 -0.12923 0.20806 1.17428 0.81382 0.74938 0.47233 0.90289 0.91892 0.81759 -0.11056 -0.07452 0.21395 1.17422 0.81417 0.72120 0.67195 0.89654 0.91258 0.88288 0.13627 0.21483 0.12004 1.17432 0.81394 0.75938 0.30477 0.93321 0.82887 0.83245 -0.09821 0.01820 0.19568 1.17435 0.81413 0.75225 0.52396 0.81385 0.95309 0.83444 0.15554 0.15585 0.25971 1.17438 0.81426 0.73362 0.62491 0.81597 0.89902 0.89338 0.09692 0.21927 0.14866 1.17433 0.81399 0.75115 0.53755 0.92866 0.93094 0.77705 0.12608 0.12180 0.24379 1.17427 0.81408 0.74574 0.51644 0.91534 0.92689 0.81774 0.06231 0.10138 0.23194 1.17434 0.81408 0.75123 0.50734 0.91010 0.92870 0.79773 -0.04491 0.15027 0.22384 1.17445 0.81401 0.74687 0.64885 0.77364 0.94194 0.84367 -0.04598 0.03700 0.26662 0.50819 0.25804 0.51254 0.28291 0.51958 0.20197 0.50108 0.19426 0.51336 0.26270 0.51701 0.27731 0.51826 0.23879 0.51520 0.22875 0.51506 0.24047 0.51216 0.22109 0.51212 0.23411 -1.7371 -1.3448 -0.6284 2.2849 -99.3461 -67.4624 -88.9209 -9.0344 2.4305 1.9540 -14.1030 17.7807 -3.6777 -9.0344 2.4305 1.9540 -87.1491 -55.9933 11.4968 -48.5897 -2.0472 -11.1183 -47.6842 -7.1417 1.4767 7.5674 -4568.0408 -714.6937 -193.9229 -203.3807 128.1622 -137.0121 39.4499 66.8275 16.3110 -719.6090 -707.5337 -187.9002 -16.0408 18.8474 -48.3297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0243999999999 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24BrNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461697 0.000000 9.112128 6.011096 0.000000 6.208912 2.293742 3.839445 0.000000 4.785272 2.283404 4.719677 1.455224 0.000000 7.392406 3.756556 2.483173 1.508465 2.653255 0.000000 4.221067 1.396774 5.975494 2.337614 1.441187 3.806027 0.000000 6.499315 1.406125 4.845743 1.394638 2.280171 2.594736 2.282243 0.000000 7.805235 4.644994 1.475834 2.557586 3.372935 1.552734 4.565933 3.596365 0.000000 4.253890 3.616222 4.951515 2.644257 1.419888 3.351540 2.460308 3.685962 3.761797 0.000000 2.915000 2.548008 7.158778 3.692914 2.505867 5.101873 1.413415 3.668620 5.745693 2.886628 0.000000 2.928691 4.182121 6.299255 3.863878 2.445010 4.741569 2.806887 4.655074 5.098359 1.408576 2.485346 0.000000 1.970761 3.745736 7.251432 4.240735 2.814796 5.433965 2.392995 4.620841 5.919874 2.447641 1.404629 1.422405 0.000000 8.311548 4.101253 2.670101 2.164373 3.531606 1.104910 4.476118 2.749726 2.160280 4.391998 5.847943 5.759807 6.342517 0.000000 7.399360 4.377760 2.707581 2.155934 2.913627 1.110504 4.201556 3.360985 2.175677 3.248658 5.371910 4.628455 5.497522 1.775263 0.000000 7.525793 2.176201 5.046712 2.246369 3.349656 3.004534 3.308070 1.088730 3.976536 4.737612 4.649588 5.742658 5.680351 2.743233 3.851207 0.000000 5.756753 1.017282 6.913409 3.269259 3.268583 4.686160 2.153913 2.160759 5.561727 4.545489 2.910296 4.941165 4.263697 4.903996 5.337134 2.556878 0.000000 8.070408 4.512936 2.103091 2.802564 3.708325 2.174595 4.647759 3.474543 1.105687 4.325148 5.852402 5.574383 6.201785 2.488997 3.082929 3.692107 5.318913 0.000000 7.063431 4.723265 2.185721 2.768446 3.074947 2.185816 4.330411 3.948957 1.116770 3.103160 5.316527 4.336368 5.271914 3.082138 2.547210 4.561030 5.678846 1.782154 0.000000 5.097535 4.476166 4.345486 2.989175 2.192792 3.178722 3.464170 4.257786 3.388300 1.095416 3.981915 2.169601 3.439516 4.261369 2.840794 5.224449 5.455239 4.161877 2.646532 0.000000 3.021851 2.902047 8.113428 4.536710 3.504519 6.006320 2.201811 4.225926 6.678019 3.980154 1.093592 3.476132 2.183986 6.657179 6.341744 5.077813 2.878175 6.677785 6.303377 5.075369 0.000000 3.006444 5.274828 6.774955 4.799969 3.442023 5.488602 3.899869 5.697358 5.706746 2.179229 3.461161 1.093385 2.181666 6.546643 5.237780 6.780081 6.029143 6.270570 4.832699 2.506382 4.360028 0.000000 9.683573 6.710513 1.024081 4.644298 5.460240 3.400908 6.673819 5.583345 2.118595 5.634549 7.813422 6.918463 7.875604 3.562668 3.706169 5.745942 7.583106 2.388865 2.620707 5.014821 8.752562 7.339400 0.000000 9.168372 6.450881 1.025214 4.179506 4.920719 2.768178 6.277396 5.325988 2.112777 4.941438 7.398405 6.271269 7.350060 3.046470 2.560702 5.612921 7.399361 2.993882 2.546673 4.171352 8.406036 6.632428 1.698097 0.000000 1.4512222 0.2281431 0.2011413 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= 151 151 152 152 152 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4689 LenP2D= 16251. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 5.56D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 151 152 152 152 152 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -509.643225013010 -509.687877710443 -0.044652697433 -509.832681890241 -0.144804179797 -509.838522419394 -0.005840529154 -509.869684660668 -0.031162241274 -509.870217082272 -0.000532421604 -509.870241781051 -0.000024698780 -509.870249959947 -0.000008178895 -509.870250747787 -0.000000787841 -509.870250773931 -0.000000026143 -509.870250780874 -0.000000006943 -509.870250781486 -0.000000000612 -509.870250781537 -0.000000000051 -509.870250781554 -0.000000000018 -509.870250782 14 4.988378489400e+02 -2.601235977592e+03 8.819677196648e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 402653184 MDV= 333160653 LenX= 333160653 LenY= 333136803 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.83426760e-01 -5.29072686e-01 -2.47231553e-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 35 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.018167992 0.003900949 -0.002258836 -0.008872552 0.018940654 0.003297153 0.007849030 -0.006529563 -0.005283170 0.004725192 -0.002337331 0.004609980 -0.000818063 -0.014964322 -0.002449378 -0.009914507 -0.001330281 0.003729800 -0.000780477 -0.003064345 -0.000686342 0.012019942 0.001087726 -0.001493331 -0.011719466 -0.001141605 0.000621260 -0.012639383 0.000847594 0.002120604 -0.010434480 -0.017036734 -0.000601486 0.010552325 0.008815022 -0.000222687 -0.000309850 0.011227498 0.001578246 0.001052941 0.002786184 -0.004628797 -0.000064126 0.002169459 -0.001801541 -0.005766796 -0.006962459 0.000399245 0.006121066 -0.013638244 -0.002737583 0.000895293 0.002374494 0.004589335 0.002852580 0.001150892 -0.000107827 -0.001502137 0.004744091 0.000884736 0.004677466 -0.002443318 -0.001081094 0.001863931 0.002186748 0.000001013 -0.009161771 0.001682548 -0.011552387 0.001205849 0.007534343 0.013073088 0.018940654 0.006876262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -509.875487774237 -509.875513944352 -0.000026170115 -509.875513823742 0.000000120610 -509.875514182327 -0.000000358585 -509.875514190335 -0.000000008009 -509.875514192785 -0.000000002450 -509.875514193114 -0.000000000329 -509.875514193152 -0.000000000039 -509.875514193145 0.000000000007 -509.875514193 9 4.984439892778e+02 -2.589386398972e+03 8.763094642640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 402653184 MDV= 333160653 LenX= 333160653 LenY= 333136803 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21343 0.78248 0.95920 1.35077 1.35117 0.20294 0.53059 0.55869 0.01065 0.02993 0.02325 1.15912 0.83117 0.82564 0.72362 0.98060 0.98937 1.15335 0.13499 0.15933 0.45504 1.15930 0.83123 0.83123 0.76404 1.00217 1.09503 0.98119 0.29568 0.39289 0.21981 1.17430 0.81401 0.74513 0.38977 0.89630 0.89098 0.82364 -0.20320 -0.13545 0.21324 1.17430 0.81383 0.74796 0.49476 0.89833 0.91494 0.81410 -0.11397 -0.07686 0.21695 1.17426 0.81417 0.72214 0.67006 0.88655 0.90809 0.88333 0.13647 0.20812 0.12797 1.17432 0.81395 0.75970 0.30588 0.93303 0.82867 0.83325 -0.10516 0.00859 0.19851 1.17436 0.81415 0.75256 0.52635 0.81081 0.95292 0.83011 0.15092 0.15539 0.26235 1.17437 0.81429 0.73293 0.61782 0.82188 0.89203 0.89584 0.09610 0.19391 0.15331 1.17437 0.81401 0.75044 0.55584 0.91740 0.92608 0.77070 0.12444 0.11400 0.24949 1.17430 0.81411 0.74518 0.53042 0.91144 0.91799 0.81441 0.05621 0.10594 0.23756 1.17437 0.81411 0.75139 0.52241 0.89996 0.92729 0.79256 -0.04522 0.14959 0.23216 1.17453 0.81403 0.74792 0.65498 0.75126 0.93195 0.83590 -0.01728 0.02767 0.26665 0.51138 0.25652 0.51195 0.28819 0.51428 0.21490 0.49328 0.19740 0.51621 0.26361 0.51581 0.28351 0.51503 0.24732 0.51163 0.23577 0.51293 0.24378 0.50271 0.21951 0.50307 0.23543 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 Br N N C C C C C C C C C C H H H H H H H H H H H -0.013097 -0.412226 -0.572565 0.391280 0.115667 -0.531161 0.249259 -0.429936 -0.392483 -0.396767 -0.307559 -0.218606 -0.187594 0.232098 0.199862 0.270816 0.309317 0.220179 0.200680 0.237654 0.252600 0.243297 0.277786 0.261501 0.00000 -8.90153325e-01 -6.13550445e-01 -1.75427339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2625 -1.5595 -0.4459 2.7839 -96.5973 -67.5186 -89.4789 -9.3290 2.3409 1.8417 -12.0657 17.0130 -4.9473 -9.3290 2.3409 1.8417 -120.3373 -59.0021 12.6286 -48.6414 -0.9792 -10.4570 -50.2319 -7.0137 4.0398 6.0291 -4519.5808 -742.1183 -189.9943 -224.6212 141.8145 -130.8632 46.8548 75.2519 27.8847 -739.7901 -722.5259 -194.8509 -9.3783 16.7343 -48.2425 0 -509.8755142 7.332E-9 2.638E-5 -8.970548,12.6487508,-3.6782029,-6.9358901,1.7404191,1.3692787 C01 [X(C10H11Br1N2)] -0.8901533 -0.6135504 -0.1754273 @ 0.000024577 0.000000435 -0.000000481 -0.000036127 -0.000025955 0.000024302 0.000015308 -0.000005006 -0.000028267 0.000012605 0.000019875 -0.000000485 -0.000008127 0.000037262 0.000010619 0.000014342 -0.000028926 0.000006508 0.000054896 0.000015484 -0.000026237 0.000007154 -0.000009277 -0.000011732 -0.000023736 0.000016951 0.000002413 -0.000071159 -0.000048382 0.000016160 -0.000027066 -0.000072719 -0.000002128 0.000095377 -0.000017552 -0.000017167 -0.000056861 0.000089182 0.000018386 0.000001746 -0.000004627 0.000000158 -0.000008011 0.000004499 0.000003822 -0.000003959 0.000008506 0.000003030 0.000011310 0.000014495 -0.000002689 -0.000002387 -0.000009187 -0.000003522 -0.000001181 0.000001576 -0.000009295 0.000007139 0.000005656 -0.000003610 0.000010012 0.000025528 0.000001779 -0.000017467 0.000004048 0.000004709 0.000002445 0.000002886 0.000009596 -0.000000829 -0.000024751 0.000004133 228.0243999999999 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24BrNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000180714 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.0243999999999 0 1 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24BrNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17118.inp" -scrdir="/scratch/" chk=000180714-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 000180714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000194 0.000047 0.032239 0.012361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.190301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.7574449511 153 351 153 46 46 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 24 24 24 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 0 228.0243999999999 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24BrNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461697 0.000000 9.112128 6.011095 0.000000 6.208912 2.293742 3.839445 0.000000 4.785272 2.283404 4.719677 1.455224 0.000000 7.392406 3.756556 2.483173 1.508465 2.653256 0.000000 4.221067 1.396774 5.975494 2.337613 1.441187 3.806027 0.000000 6.499315 1.406125 4.845743 1.394638 2.280171 2.594736 2.282243 0.000000 7.805235 4.644994 1.475834 2.557587 3.372935 1.552734 4.565934 3.596365 0.000000 4.253890 3.616222 4.951515 2.644256 1.419887 3.351540 2.460308 3.685961 3.761797 0.000000 2.915000 2.548009 7.158777 3.692914 2.505866 5.101873 1.413415 3.668620 5.745694 2.886628 0.000000 2.928691 4.182121 6.299254 3.863877 2.445010 4.741569 2.806888 4.655074 5.098359 1.408576 2.485346 0.000000 1.970761 3.745736 7.251431 4.240735 2.814795 5.433966 2.392996 4.620841 5.919874 2.447641 1.404630 1.422405 0.000000 8.311547 4.101253 2.670101 2.164374 3.531606 1.104910 4.476117 2.749726 2.160280 4.391997 5.847942 5.759807 6.342517 0.000000 7.399360 4.377760 2.707581 2.155935 2.913628 1.110504 4.201556 3.360985 2.175677 3.248658 5.371910 4.628455 5.497523 1.775263 0.000000 7.525794 2.176200 5.046712 2.246369 3.349657 3.004535 3.308070 1.088730 3.976536 4.737612 4.649588 5.742659 5.680351 2.743233 3.851208 0.000000 5.756753 1.017281 6.913409 3.269259 3.268583 4.686160 2.153913 2.160759 5.561727 4.545488 2.910295 4.941166 4.263697 4.903996 5.337134 2.556878 0.000000 8.070408 4.512936 2.103090 2.802564 3.708325 2.174595 4.647759 3.474543 1.105687 4.325147 5.852401 5.574383 6.201784 2.488997 3.082929 3.692106 5.318912 0.000000 7.063431 4.723266 2.185721 2.768446 3.074947 2.185817 4.330412 3.948957 1.116770 3.103161 5.316528 4.336369 5.271914 3.082138 2.547210 4.561030 5.678846 1.782153 0.000000 5.097534 4.476166 4.345486 2.989175 2.192792 3.178722 3.464170 4.257785 3.388300 1.095416 3.981914 2.169600 3.439515 4.261368 2.840794 5.224449 5.455238 4.161877 2.646533 0.000000 3.021851 2.902047 8.113428 4.536710 3.504519 6.006320 2.201811 4.225926 6.678019 3.980153 1.093591 3.476132 2.183986 6.657179 6.341744 5.077814 2.878175 6.677784 6.303377 5.075369 0.000000 3.006444 5.274829 6.774955 4.799969 3.442022 5.488602 3.899870 5.697358 5.706746 2.179229 3.461160 1.093385 2.181666 6.546643 5.237780 6.780081 6.029143 6.270569 4.832700 2.506382 4.360028 0.000000 9.683573 6.710513 1.024081 4.644298 5.460240 3.400908 6.673819 5.583344 2.118594 5.634548 7.813422 6.918463 7.875605 3.562668 3.706169 5.745942 7.583105 2.388865 2.620707 5.014821 8.752562 7.339401 0.000000 9.168372 6.450881 1.025214 4.179506 4.920719 2.768178 6.277396 5.325988 2.112776 4.941438 7.398405 6.271268 7.350060 3.046470 2.560702 5.612920 7.399360 2.993881 2.546673 4.171352 8.406036 6.632428 1.698097 0.000000 C10H11BrN2 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 0 228.0243999999999 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24BrNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4512221 0.2281431 0.2011413 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= 4950 NPrTT= 24822 LenC2= 4689 LenP2D= 16251. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 5.56D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 152 152 152 152 152 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -509.659171133186 -509.700337719747 -0.041166586561 -509.840478471865 -0.140140752118 -509.846763713629 -0.006285241765 -509.874887404799 -0.028123691170 -509.875479367957 -0.000591963158 -509.875506615964 -0.000027248007 -509.875517051710 -0.000010435746 -509.875518018320 -0.000000966610 -509.875518052540 -0.000000034220 -509.875518067364 -0.000000014824 -509.875518068364 -0.000000000999 -509.875518068399 -0.000000000035 -509.875518068399 0.000000000000 -509.875518068 14 4.984440269978e+02 -2.589386601234e+03 8.763096112163e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71318839. IVT= 90913 IEndB= 90913 NGot= 402653184 MDV= 333160401 LenX= 333160401 LenY= 333136551 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71235234. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 6.56D-15 1.33D-09 XBig12= 3.85D+02 1.18D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.56D-15 1.33D-09 XBig12= 7.37D+01 1.52D+00. 72 vectors produced by pass 2 Test12= 6.56D-15 1.33D-09 XBig12= 7.45D-01 1.55D-01. 72 vectors produced by pass 3 Test12= 6.56D-15 1.33D-09 XBig12= 6.44D-04 2.87D-03. 47 vectors produced by pass 4 Test12= 6.56D-15 1.33D-09 XBig12= 7.84D-08 2.86D-05. 6 vectors produced by pass 5 Test12= 6.56D-15 1.33D-09 XBig12= 8.37D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 6.56D-15 1.33D-09 XBig12= 2.07D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.19D-15 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.357 -13.326 135.705 5.845 8.947 68.749 353.740 -40.592 289.205 15.183 30.790 108.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT956.200S 2017-09-20T11:39:22.000+02:00 -14.04928 -13.97039 -9.95601 -9.94777 -9.93552 -9.91880 -9.91871 -9.91200 -9.90976 -9.90908 -9.90471 -9.89702 -0.90320 -0.79603 -0.78677 -0.74309 -0.72256 -0.68076 -0.66357 -0.64094 -0.57603 -0.55854 -0.53536 -0.50807 -0.49239 -0.44668 -0.43235 -0.42659 -0.41679 -0.39708 -0.39484 -0.38711 -0.37437 -0.35641 -0.34032 -0.33170 -0.32142 -0.31559 -0.30870 -0.29300 -0.26498 -0.24824 -0.23933 -0.20493 -0.18533 -0.17111 -0.05290 -0.04124 -0.02041 0.01768 0.04176 0.04794 0.05726 0.06182 0.06524 0.09426 0.10248 0.10950 0.12102 0.12548 0.13450 0.14503 0.15913 0.16607 0.17208 0.17563 0.18380 0.19323 0.19885 0.20706 0.21691 0.22484 0.24460 0.26551 0.27484 0.27914 0.29281 0.29822 0.32443 0.32880 0.33218 0.33635 0.34452 0.34833 0.36351 0.37525 0.38299 0.38439 0.39973 0.40252 0.40811 0.41498 0.42014 0.42473 0.43162 0.44576 0.46063 0.46374 0.47067 0.49739 0.51398 0.51988 0.53637 0.54013 0.57331 0.57494 0.59626 0.61166 0.62184 0.65163 0.68167 0.69652 0.74419 0.75482 0.78468 0.80278 0.82668 0.85938 0.90398 0.92206 0.94707 0.95388 0.95803 0.97754 0.99003 0.99715 1.02349 1.06900 1.09501 1.09655 1.11617 1.16795 1.18783 1.23648 1.27002 1.29569 1.33312 1.40398 1.44296 1.46507 7.49733 22.29782 22.49765 22.55654 22.57080 22.57821 22.63743 22.67042 22.70123 22.73754 22.79125 31.46557 31.48972 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 Br N N C C C C C C C C C C H H H H H H H H H H H -0.013091 -0.412241 -0.572538 0.391400 0.115746 -0.531225 0.249327 -0.429956 -0.392495 -0.396858 -0.307579 -0.218651 -0.187629 0.232100 0.199873 0.270820 0.309311 0.220190 0.200667 0.237656 0.252592 0.243308 0.277781 0.261493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br N N C C C C C C C C C C -0.013091 -0.102930 -0.033264 0.391400 0.115746 -0.099253 0.249327 -0.159137 0.028362 -0.159201 -0.054988 0.024657 -0.187629 0.00000 -9.25603591e-01 5.31577422e-01 2.45358567e-01 2.12356686e+02 -1.33262546e+01 1.35704573e+02 5.84490229e+00 8.94711419e+00 6.87488552e+01 -13.7634 -4.4788 -0.0006 -0.0005 -0.0003 3.9523 49.2081 55.5212 78.3263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.1267 55.4628 78.3041 118.0193 164.9508 207.6598 210.6908 225.5314 272.2550 296.5559 343.9718 388.8649 422.3547 465.1736 514.0460 568.4007 588.0492 591.0556 605.8614 646.1201 738.5093 751.7988 769.0942 794.4827 804.7600 811.8140 855.2194 876.1542 938.3902 944.0811 1014.0625 1044.8119 1065.5373 1094.1056 1097.3862 1119.8874 1146.2089 1217.5922 1237.4823 1239.0518 1279.5655 1291.2216 1312.1440 1329.8901 1379.0701 1388.9747 1395.7275 1458.5425 1462.4993 1466.2975 1491.5184 1557.5560 1579.9485 1621.3837 1637.0820 2886.3585 2962.2485 3028.0189 3054.8600 3139.1592 3162.3733 3173.5493 3222.0429 3456.9359 3584.5159 3613.6659 4.4839 5.0397 1.8425 4.9153 4.7539 2.6202 1.5539 3.7655 5.2529 4.5454 3.4551 5.7495 2.8958 3.6036 1.1728 5.6460 1.5153 3.7351 2.7033 4.2000 4.1866 3.1222 2.7478 1.4891 1.4253 1.7637 1.4727 5.4797 1.7652 1.3673 2.2356 2.0699 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