Gaussian 09 GINC-KIMIK2024 CBGUSER 000211312 EM64L-G09RevD.01 19-Nov-2017 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 270.0378999999998 0 1 AuxInfo=1/0/N:13,10,15,12,16,11,6,9,14,5,8,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:28BrO1O1NCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s5;s4;s9;s9;s10;s1s11;s12;s14s15;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24746.inp" -scrdir="/scratch/" chk=000211312.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211312 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 5 6 6 6 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 14 7 8 7 8 10 6 7 9 17 8 18 19 11 12 13 20 21 14 22 15 23 24 25 26 16 16 27 28 1.9123 1.2026 1.2042 1.4272 1.4293 1.4878 1.5435 1.543 1.5065 1.1196 1.5199 1.107 1.1093 1.4047 1.4022 1.5244 1.1153 1.1152 1.3944 1.0914 1.3984 1.0896 1.098 1.0975 1.0971 1.3969 1.3983 1.0906 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 8 6 6 6 7 7 9 5 5 5 8 8 18 2 2 4 3 3 4 5 5 11 4 4 4 13 13 20 9 9 14 9 9 15 10 10 10 24 24 25 1 1 11 12 12 16 14 14 15 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 8 10 10 7 9 17 9 17 17 8 18 19 18 19 19 4 5 5 4 6 6 11 12 12 13 20 21 20 21 21 14 22 22 15 23 23 24 25 26 25 26 26 11 16 16 16 27 27 15 28 28 113.2278 123.2445 123.3513 105.2929 112.7944 109.9527 110.8495 107.4741 110.2455 106.5753 112.0472 112.5731 110.3695 110.2782 105.0589 124.359 128.2673 107.3359 124.1149 128.3709 107.5034 120.2123 119.8847 119.9029 111.3152 107.9861 108.0158 110.6685 110.6218 108.1132 118.9906 120.2956 120.7125 120.0877 120.3518 119.5593 111.8442 111.8989 110.8181 107.5697 107.2119 107.2517 119.051 119.1594 121.7896 120.5153 119.8202 119.6643 118.7133 120.9708 120.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 8 8 10 10 7 7 10 10 7 7 7 8 8 8 7 7 7 9 9 9 17 17 17 6 6 9 9 17 17 6 6 7 7 17 17 5 5 18 18 19 19 5 5 12 12 5 5 11 11 4 4 4 20 20 20 21 21 21 9 9 22 22 9 9 23 23 1 1 11 11 12 12 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 5 2 5 3 6 3 6 13 20 21 13 20 21 8 18 19 8 18 19 8 18 19 2 4 2 4 2 4 11 12 11 12 11 12 3 4 3 4 3 4 14 22 14 22 15 23 15 23 24 25 26 24 25 26 24 25 26 1 16 1 16 16 27 16 27 15 28 15 28 14 28 14 28 -177.8504 0.0726 6.8357 -175.2413 -179.5802 1.5296 -4.272 176.8378 85.2296 -153.1008 -36.4016 -89.614 32.0557 148.7549 2.4548 -118.3661 123.4748 -118.5526 120.6265 2.4674 117.9504 -2.8704 -121.0295 176.2144 -1.6016 -61.5142 120.6698 59.023 -118.7931 60.0386 -119.8469 -57.7491 122.3654 -176.6269 3.4876 178.7058 -2.4662 -59.4049 119.4231 56.2302 -124.9418 -179.611 0.8023 0.2745 -179.3122 179.6867 -0.701 -0.1992 179.4132 -60.2116 60.5619 -179.7815 179.6919 -59.5346 60.1221 59.8909 -179.3356 -59.6789 179.7888 -0.1473 -0.6263 179.4377 -0.0091 179.8293 -179.6245 0.2138 -179.9939 0.2101 -0.0579 -179.8538 0.1366 179.934 -179.702 0.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 168 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 28 28 28 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= 7140 NPrTT= 36135 LenC2= 6671 LenP2D= 22612. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 7.95D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00083 0.00114 0.00379 0.00736 0.01132 0.01501 0.02045 0.02086 0.02086 0.02102 0.02111 0.02115 0.02123 0.02141 0.02170 0.03059 0.03986 0.04270 0.04389 0.04512 0.05227 0.05405 0.05570 0.05732 0.06545 0.08311 0.09461 0.09887 0.12428 0.13871 0.15724 0.15850 0.15945 0.16001 0.16002 0.16008 0.16029 0.18138 0.20767 0.21812 0.22045 0.22481 0.23237 0.23737 0.24167 0.24895 0.24990 0.25186 0.25393 0.27285 0.27902 0.29878 0.30085 0.31651 0.31996 0.32093 0.32180 0.32687 0.32879 0.33877 0.33930 0.34008 0.34309 0.34707 0.34748 0.34790 0.35072 0.37673 0.40141 0.41696 0.41949 0.45044 0.45673 0.46009 0.48121 0.82172 1.02384 RFO step: Lambda=-1.83476837D-09. 1 2 0.00140438 0.00000092 0.00000109 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.71555 2.36610 2.36877 2.66920 2.67554 2.79085 2.93691 2.93470 2.88784 2.08769 2.89361 2.08570 2.08400 2.68289 2.67396 2.91378 2.08580 2.08595 2.65850 2.06974 2.66904 2.07055 2.08557 2.08563 2.08729 2.66465 2.67071 2.06929 2.06626 1.98041 2.15070 2.15207 1.82009 2.01932 1.93538 1.93812 1.85866 1.88588 1.85261 1.96300 1.97404 1.89716 1.91133 1.86470 2.17637 2.21962 1.88718 2.17072 2.22999 1.88241 2.10066 2.10277 2.07945 1.95422 1.86778 1.86980 1.93112 1.92965 1.90905 2.08484 2.10665 2.09168 2.10360 2.08784 2.09172 1.93571 1.93595 1.91479 1.90294 1.88659 1.88651 2.07534 2.07876 2.12907 2.10616 2.09571 2.08131 2.06323 2.10885 2.11110 -3.09453 0.03981 0.04466 -3.10418 3.12764 -0.00225 -0.01155 -3.14144 1.54655 -2.61777 -0.57182 -1.59767 0.52119 2.56714 0.05626 -2.01627 2.15244 -2.07758 2.13307 0.01859 2.05032 -0.02221 -2.13669 3.07522 -0.05889 -1.02161 2.12747 1.02744 -2.10668 0.81958 -2.34913 -1.25021 1.86426 3.00060 -0.16812 3.11796 -0.03584 -1.04981 2.07957 0.98148 -2.17233 3.12265 -0.01327 0.00782 -3.12810 -3.12250 0.01173 -0.00770 3.12653 -1.05040 1.06694 -3.13330 -3.13235 -1.01501 1.06793 1.03311 -3.13273 -1.04979 -3.14062 -0.00276 -0.00465 3.13321 0.00243 -3.13972 -3.13179 0.00924 3.13534 -0.00427 -0.00252 3.14107 0.00269 -3.14090 -3.13835 0.00125 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 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0.00002 -0.00001 -0.00006 0.00014 -0.00013 0.00010 -0.00003 0.00007 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00005 -0.00006 -0.00005 0.00004 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00041 0.00054 0.00029 0.00042 0.00004 0.00022 0.00016 0.00035 0.00136 0.00133 0.00134 0.00122 0.00120 0.00121 0.00115 0.00136 0.00134 0.00145 0.00165 0.00164 0.00127 0.00147 0.00146 -0.00092 -0.00105 -0.00104 -0.00117 -0.00112 -0.00125 -0.00178 -0.00197 -0.00158 -0.00177 -0.00152 -0.00171 -0.00070 -0.00089 -0.00085 -0.00104 -0.00091 -0.00110 -0.00020 -0.00025 -0.00001 -0.00006 0.00023 0.00017 0.00005 -0.00001 -0.00029 -0.00030 -0.00034 -0.00033 -0.00033 -0.00038 -0.00034 -0.00034 -0.00039 0.00002 -0.00003 0.00007 0.00002 -0.00005 -0.00001 0.00002 0.00005 -0.00002 -0.00004 0.00003 0.00000 0.00001 0.00003 -0.00003 0.00000 3.71555 2.36609 2.36878 2.66916 2.67554 2.79084 2.93684 2.93476 2.88786 2.08767 2.89361 2.08572 2.08399 2.68288 2.67398 2.91377 2.08580 2.08595 2.65852 2.06974 2.66902 2.07055 2.08557 2.08562 2.08729 2.66463 2.67073 2.06929 2.06626 1.98039 2.15076 2.15203 1.82006 2.01935 1.93555 1.93789 1.85871 1.88589 1.85260 1.96293 1.97418 1.89703 1.91142 1.86466 2.17644 2.21956 1.88716 2.17072 2.22999 1.88241 2.10067 2.10274 2.07945 1.95423 1.86783 1.86974 1.93107 1.92969 1.90907 2.08483 2.10668 2.09166 2.10359 2.08783 2.09174 1.93575 1.93591 1.91477 1.90294 1.88663 1.88650 2.07532 2.07877 2.12908 2.10617 2.09572 2.08130 2.06322 2.10887 2.11109 -3.09412 0.04035 0.04495 -3.10376 3.12768 -0.00203 -0.01139 -3.14110 1.54791 -2.61644 -0.57048 -1.59645 0.52239 2.56835 0.05742 -2.01491 2.15378 -2.07613 2.13472 0.02023 2.05159 -0.02073 -2.13523 3.07430 -0.05994 -1.02265 2.12629 1.02632 -2.10793 0.81781 -2.35110 -1.25179 1.86249 2.99907 -0.16983 3.11727 -0.03673 -1.05066 2.07853 0.98057 -2.17343 3.12245 -0.01352 0.00781 -3.12816 -3.12227 0.01191 -0.00765 3.12652 -1.05070 1.06665 -3.13365 -3.13268 -1.01534 1.06755 1.03277 -3.13307 -1.05018 -3.14060 -0.00279 -0.00458 3.13323 0.00238 -3.13973 -3.13178 0.00929 3.13532 -0.00431 -0.00249 3.14107 0.00269 -3.14086 -3.13838 0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.006132 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.364310e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 5 6 6 6 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 14 7 8 7 8 10 6 7 9 17 8 18 19 11 12 13 20 21 14 22 15 23 24 25 26 16 16 27 28 1.9662 1.2521 1.2535 1.4125 1.4158 1.4769 1.5541 1.553 1.5282 1.1048 1.5312 1.1037 1.1028 1.4197 1.415 1.5419 1.1038 1.1038 1.4068 1.0953 1.4124 1.0957 1.1036 1.1037 1.1045 1.4101 1.4133 1.095 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 8 6 6 6 7 7 9 5 5 5 8 8 18 2 2 4 3 3 4 5 5 11 4 4 4 13 13 20 9 9 14 9 9 15 10 10 10 24 24 25 1 1 11 12 12 16 14 14 15 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 8 10 10 7 9 17 9 17 17 8 18 19 18 19 19 4 5 5 4 6 6 11 12 12 13 20 21 20 21 21 14 22 22 15 23 23 24 25 26 25 26 26 11 16 16 16 27 27 15 28 28 113.4692 123.2262 123.3045 104.2836 115.6985 110.8892 111.0461 106.4935 108.0529 106.1469 112.4713 113.1043 108.6993 109.5109 106.8393 124.6965 127.1746 108.1274 124.3733 127.7689 107.8539 120.3587 120.4798 119.1435 111.9683 107.0157 107.1315 110.645 110.5608 109.3806 119.4523 120.7024 119.8445 120.5273 119.6244 119.847 110.9079 110.9218 109.7095 109.0307 108.0939 108.0889 118.9085 119.1043 121.9869 120.6741 120.0754 119.2505 118.2142 120.8284 120.9573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 8 8 10 10 7 7 10 10 7 7 7 8 8 8 7 7 7 9 9 9 17 17 17 6 6 9 9 17 17 6 6 7 7 17 17 5 5 18 18 19 19 5 5 12 12 5 5 11 11 4 4 4 20 20 20 21 21 21 9 9 22 22 9 9 23 23 1 1 11 11 12 12 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 5 2 5 3 6 3 6 13 20 21 13 20 21 8 18 19 8 18 19 8 18 19 2 4 2 4 2 4 11 12 11 12 11 12 3 4 3 4 3 4 14 22 14 22 15 23 15 23 24 25 26 24 25 26 24 25 26 1 16 1 16 16 27 16 27 15 28 15 28 14 28 14 -177.3038 2.2808 2.5588 -177.8566 179.2006 -0.1291 -0.6618 -179.9915 88.6111 -149.9874 -32.7629 -91.5398 29.8617 147.0862 3.2237 -115.5235 123.3256 -119.0368 122.2159 1.0651 117.4749 -1.2724 -122.4232 176.1972 -3.3741 -58.5339 121.8948 58.8677 -120.7036 46.9587 -134.5951 -71.6318 106.8144 171.9214 -9.6324 178.6462 -2.0536 -60.1498 119.1504 56.2347 -124.4651 178.9148 -0.7604 0.448 -179.2272 -178.9062 0.6723 -0.4413 179.1372 -60.1837 61.1313 -179.525 -179.4706 -58.1556 61.1882 59.1928 -179.4922 -60.1485 -179.9444 -0.1583 -0.2664 179.5197 0.139 -179.8928 -179.4385 0.5297 179.6415 -0.2445 -0.1442 179.9699 0.154 -179.9602 -179.8145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.0378999999998 AuxInfo=1/0/N:13,10,15,12,16,11,6,9,14,5,8,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:28BrO1O1NCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s5;s4;s9;s9;s10;s1s11;s12;s14s15;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.979506 0.000000 6.723727 4.610478 0.000000 6.049176 2.328133 2.328904 0.000000 5.379429 2.474941 3.633794 2.393713 0.000000 5.720307 3.629850 2.456126 2.379034 1.543507 0.000000 5.657847 1.202574 3.527729 1.427159 1.542973 2.453464 0.000000 6.093841 3.527514 1.204222 1.429317 2.455810 1.519899 2.385104 0.000000 4.175459 3.095193 4.643544 3.473715 1.506493 2.540410 2.510959 3.541528 0.000000 6.736667 2.935279 2.934132 1.487771 3.830673 3.815309 2.564814 2.567992 4.783135 0.000000 2.861893 3.600805 4.684259 3.689118 2.524370 3.110737 3.052232 3.749851 1.404701 4.774403 0.000000 4.691788 3.935490 5.919502 4.743701 2.518059 3.616942 3.608349 4.812324 1.402176 6.057313 2.429637 0.000000 6.000071 3.570024 3.620846 2.487178 4.541472 4.558106 3.337065 3.378635 5.088984 1.524399 4.656128 6.412160 0.000000 1.912254 4.709170 5.979810 5.053461 3.796759 4.405525 4.353856 5.111728 2.411635 6.043725 1.394352 2.779535 5.724593 0.000000 4.170219 4.975944 6.988281 5.868621 3.804660 4.783328 4.765990 5.936333 2.426443 7.098192 2.803532 1.398401 7.218246 2.404862 0.000000 2.865511 5.315100 7.025890 6.009884 4.317824 5.116945 5.082151 6.073161 2.811364 7.104737 2.438805 2.428261 6.933707 1.396911 1.398281 0.000000 6.299443 2.806988 4.329085 3.115821 1.119624 2.194405 2.161434 3.198824 2.165739 4.497320 3.447743 2.598747 5.410936 4.576981 3.995286 4.817217 0.000000 6.701991 4.328643 2.829818 3.126901 2.211444 1.106958 3.211973 2.169491 3.301311 4.507167 4.082714 4.096587 5.446844 5.304980 5.325719 5.848191 2.341818 0.000000 5.109887 4.396383 2.813273 3.164571 2.219813 1.109332 3.254698 2.170121 2.579390 4.514247 2.812779 3.613295 4.968583 3.934806 4.546512 4.690389 2.966037 1.758995 0.000000 7.545308 3.918334 2.622020 2.117118 4.481245 4.130342 3.412371 2.694009 5.570829 1.115327 5.595148 6.859644 2.183565 6.898898 7.955880 7.985111 5.079110 4.642279 4.827313 0.000000 7.335331 2.652464 3.898992 2.117422 4.163874 4.458541 2.711141 3.401730 5.148016 1.115217 5.298718 6.289298 2.182888 6.533181 7.358478 7.476585 4.634960 5.068138 5.280670 1.805843 0.000000 2.972259 3.550043 3.971949 3.124519 2.737109 2.972517 2.889863 3.179150 2.170523 4.037381 1.091417 3.420760 3.750126 2.165615 3.894911 3.426663 3.818459 4.053972 2.692559 4.807641 4.707391 0.000000 5.781354 4.136512 6.253726 5.060848 2.728073 3.860731 3.867825 5.129833 2.167356 6.408062 3.419860 1.089621 6.977454 3.869104 2.155501 3.410840 2.334789 4.079793 4.050646 7.153901 6.528696 4.325457 0.000000 5.315082 3.140596 4.305001 2.770487 4.369991 4.700729 3.147003 3.807851 4.652584 2.185166 4.125255 5.893709 1.097993 5.057336 6.572570 6.224473 5.257203 5.681485 5.057237 3.109311 2.543586 3.322316 6.526641 0.000000 5.600832 4.248038 3.223150 2.773789 4.672907 4.402223 3.760978 3.208974 5.113651 2.185456 4.498616 6.493335 1.097482 5.518734 7.228625 6.821423 5.650098 5.317562 4.597357 2.542659 3.108784 3.466223 7.145871 1.771318 0.000000 6.826878 4.371436 4.415973 3.441336 5.589491 5.600798 4.301391 4.336535 6.157329 2.171681 5.702780 7.457426 1.097104 6.705355 8.240979 7.921150 6.405902 6.438647 6.031714 2.530055 2.526456 4.791579 8.005800 1.766955 1.766997 0.000000 5.022829 5.793366 7.971519 6.839115 4.675921 5.680105 5.670294 6.908016 3.413563 8.083211 3.894155 2.159130 8.256076 3.395427 1.090631 2.157353 4.666924 6.096010 5.467273 8.942268 8.276457 4.985523 2.478289 7.589854 8.303158 9.268245 0.000000 2.981860 6.304360 8.025637 7.050283 5.408563 6.172307 6.136523 7.112418 3.902105 8.089504 3.427403 3.417080 7.806181 2.170079 2.164394 1.090742 5.885926 6.892221 5.675868 8.984222 8.459149 4.327577 4.310361 7.044956 7.661442 8.754050 2.488628 0.000000 0.5858448 0.2392437 0.2020095 -9.96863 -9.94885 -9.94361 -9.93884 -9.93007 -9.92736 -9.92600 -9.92488 -9.92078 -9.89439 -1.01192 -1.00003 -0.88431 -0.82245 -0.77983 -0.75611 -0.71197 -0.68816 -0.67941 -0.63869 -0.59702 -0.57820 -0.56459 -0.54824 -0.50141 -0.48445 -0.46187 -0.44166 -0.43612 -0.42433 -0.41825 -0.40277 -0.39536 -0.39340 -0.39033 -0.38799 -0.37629 -0.37083 -0.35890 -0.35231 -0.34104 -0.33605 -0.32556 -0.31905 -0.31311 -0.28977 -0.26170 -0.25844 -0.24894 -0.23898 -0.22672 -0.22189 -0.06668 -0.06057 -0.05469 -0.03942 -0.02196 0.03274 0.04292 0.05289 0.07240 0.07860 0.08078 0.08835 0.09675 0.10327 0.10851 0.12046 0.12156 0.12878 0.13514 0.14164 0.15510 0.15785 0.17400 0.17870 0.18588 0.19416 0.19598 0.20439 0.21250 0.21819 0.23125 0.24065 0.24649 0.25899 0.26255 0.27529 0.28044 0.28256 0.29367 0.31244 0.31649 0.31959 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2.755046 3.880605 5.019354 3.978462 4.830233 4.886975 2.980803 1.771877 0.000000 7.820697 3.905854 2.591665 2.086483 4.448029 4.089454 3.360690 2.643915 5.586620 1.103758 5.741334 6.800334 2.189940 7.043202 7.931192 8.053832 5.022172 4.553583 4.781008 0.000000 7.665368 2.612749 3.893793 2.088051 4.123735 4.419563 2.654848 3.355905 5.132530 1.103837 5.473683 6.122542 2.188932 6.676575 7.222079 7.481366 4.565865 4.988748 5.238256 1.801485 0.000000 3.003062 3.947785 4.018821 3.362707 2.777037 2.870596 3.174480 3.231878 2.191595 4.393805 1.095260 3.443865 4.226487 2.170788 3.919030 3.448018 3.826888 3.922402 2.425104 5.075825 5.073731 0.000000 5.862380 3.814923 6.429210 4.982441 2.756001 4.067634 3.708549 5.219817 2.176124 6.249614 3.437818 1.095689 6.876593 3.896242 2.176182 3.444760 2.341602 4.372720 4.369638 7.015726 6.242269 4.352774 0.000000 5.810751 3.181167 4.339667 2.779549 4.433725 4.759354 3.188278 3.828319 4.757332 2.193182 4.443295 5.854528 1.103639 5.343803 6.562056 6.354449 5.288854 5.710766 5.117862 3.108794 2.537311 3.870668 6.383800 0.000000 6.029655 4.311354 3.234963 2.787087 4.749041 4.468757 3.804583 3.235329 5.257753 2.193379 4.784968 6.572493 1.103667 5.810625 7.348121 7.033395 5.697892 5.347667 4.665491 2.532277 3.108259 3.891027 7.152960 1.797345 0.000000 7.349538 4.395210 4.429667 3.448326 5.638605 5.645368 4.321292 4.348934 6.264921 2.178587 6.014373 7.433019 1.104547 7.009452 8.255776 8.082409 6.416479 6.436476 6.084372 2.533638 2.525697 5.298654 7.867043 1.787523 1.787489 0.000000 5.094192 5.559967 8.194349 6.815362 4.732381 5.898077 5.590901 7.041448 3.446065 7.996386 3.918956 2.178082 8.224351 3.415991 1.095019 2.169977 4.691653 6.386056 5.808086 8.876975 8.065239 5.014028 2.506475 7.508789 8.386772 9.210809 0.000000 3.028670 6.301805 8.224869 7.117039 5.473553 6.315794 6.187976 7.246318 3.945536 8.165590 3.452644 3.450052 7.954953 2.182684 2.186945 1.093417 5.911708 7.062424 5.880834 9.058185 8.463679 4.346284 4.352372 7.174170 7.880468 8.921738 2.510853 0.000000 0.5830567 0.2235959 0.1925270 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7140 NPrTT= 36135 LenC2= 6655 LenP2D= 22480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 8.71D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -681.865825298230 -681.716065420752 0.149759877479 -682.107678470983 -0.391613050231 -682.181674329916 -0.073995858933 -682.206015879564 -0.024341549648 -682.212739579073 -0.006723699509 -682.213095242277 -0.000355663204 -682.213106046937 -0.000010804660 -682.213107730227 -0.000001683290 -682.213108012772 -0.000000282546 -682.213108033508 -0.000000020736 -682.213108036077 -0.000000002569 -682.213108036398 -0.000000000321 -682.213108036516 -0.000000000118 -682.213108036515 0.000000000001 -682.213108037 15 6.706960956915e+02 -3.656098723850e+03 1.267399246087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355451. IVT= 123501 IEndB= 123501 NGot= 939524096 MDV= 791385981 LenX= 791385981 LenY= 791351315 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.61804936e-01 -8.29053226e-01 1.31395796e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002773096 0.018978201 0.001492171 -0.010038306 -0.002820126 -0.073931834 0.048721972 0.028458010 0.048856132 -0.001371518 0.002298251 -0.000380002 0.003390133 -0.010327682 0.001351721 -0.004914759 -0.004499191 0.009655841 0.020583352 0.002746774 0.070346136 -0.038448858 -0.024466913 -0.050375650 0.001571275 -0.009277815 -0.002992964 0.004932489 -0.012035752 0.001131555 0.005038121 0.002457159 0.000853918 -0.000714641 -0.005294000 -0.000825896 -0.003104123 0.007613459 -0.001089352 0.001282850 -0.001656090 0.000303110 -0.007460526 -0.006759752 -0.001374537 -0.011440471 0.002527071 -0.001013519 -0.001756317 0.009643842 -0.000848041 0.002809975 0.001845213 -0.001468705 0.003014101 0.000397446 -0.003115105 -0.006917216 -0.000875425 -0.002084969 -0.002922172 0.001591893 0.006207836 0.001535279 0.002455805 0.000417666 0.001875920 -0.003735732 -0.000302391 -0.003279661 -0.001675847 -0.003056280 0.000261404 0.000585516 0.005049408 0.004537856 0.001495325 -0.002470225 -0.002883512 -0.001214053 -0.000357391 -0.001529553 0.001544413 0.000021367 0.073931834 0.016463941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.224069489697 -682.224095181971 -0.000025692274 -682.224095197264 -0.000000015292 -682.224095275215 -0.000000077951 -682.224095323585 -0.000000048371 -682.224095328573 -0.000000004988 -682.224095328910 -0.000000000337 -682.224095328941 -0.000000000031 -682.224095328934 0.000000000007 -682.224095329 9 6.700744684234e+02 -3.630939508442e+03 1.255169336795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355451. IVT= 123501 IEndB= 123501 NGot= 939524096 MDV= 791385981 LenX= 791385981 LenY= 791351315 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769961 -18.769035 -14.068078 -10.029980 -10.029776 -9.974740 -9.950074 -9.949394 -9.945520 -9.935437 -9.932658 -9.931476 -9.930197 -9.926185 -9.898056 -0.991825 -0.972630 -0.890127 -0.815395 -0.775531 -0.752632 -0.711789 -0.687229 -0.680602 -0.643044 -0.600205 -0.586085 -0.563841 -0.549337 -0.500932 -0.482634 -0.462316 -0.443030 -0.434620 -0.424232 -0.418531 -0.405296 -0.392375 -0.391356 -0.388323 -0.387116 -0.372217 -0.369274 -0.354387 -0.348721 -0.339130 -0.336005 -0.326272 -0.320791 -0.312768 -0.285907 -0.261420 -0.255655 -0.251572 -0.238394 -0.228572 -0.222827 -0.080309 -0.064381 -0.060158 -0.054307 -0.028808 0.033896 0.042988 0.051088 0.069949 0.072351 0.079351 0.089253 0.091894 0.102179 0.103261 0.118068 0.123723 0.126841 0.133752 0.137789 0.152000 0.155368 0.164934 0.170210 0.183163 0.187132 0.191567 0.201358 0.210232 0.212448 0.224739 0.237560 0.243280 0.250298 0.259339 0.263962 0.274306 0.281384 0.287002 0.312415 0.316156 0.317737 0.323266 0.335292 0.342740 0.347530 0.357337 0.359614 0.362632 0.370407 0.381845 0.390345 0.394646 0.403687 0.407867 0.413477 0.425847 0.429034 0.433705 0.442979 0.460144 0.464081 0.486822 0.491920 0.496463 0.511456 0.522146 0.539337 0.544993 0.559915 0.584432 0.597263 0.617275 0.632973 0.641017 0.676438 0.703871 0.715870 0.735768 0.759905 0.779334 0.792064 0.801929 0.850265 0.858739 0.878490 0.890031 0.909114 0.921143 0.933932 0.945782 0.966852 0.982363 1.009132 1.019326 1.054045 1.065121 1.080230 1.087152 1.094193 1.108333 1.131202 1.154075 1.231094 1.246400 1.299646 1.317452 1.420996 1.440985 1.461872 1.660830 1.696172 7.559369 22.268690 22.386099 22.461814 22.504346 22.520843 22.541684 22.599379 22.613633 22.637554 22.667035 22.680017 22.761956 31.467618 41.527535 41.536051 29.116936 29.117134 22.043968 15.957256 15.956515 15.956959 15.955659 15.958880 15.955370 15.954896 15.953405 15.955018 15.955763 15.954653 15.957145 2.372632 2.654350 2.243515 1.397154 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2.042811 2.223688 2.148468 2.180198 2.413754 2.410048 2.558656 2.578845 2.533716 2.538684 2.701321 2.524285 2.864769 2.732294 2.921436 2.868232 2.975890 2.877817 2.960670 2.967275 3.036756 2.992722 2.798221 2.905548 2.589467 2.678821 2.720263 2.780625 2.808691 2.634106 2.849279 2.812793 2.748074 2.873113 3.108941 3.151749 3.366391 5.130719 5.128851 3.393101 57.405331 57.402559 57.404487 57.407120 57.399644 57.409767 57.402646 57.381003 57.393275 57.385251 57.394694 57.382891 80.075305 105.844059 105.843450 6.700744684234D+02 PT3622.400S 2017-11-19T21:12:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O N C C C C C C C C C C C C H H H H H H H H H H H H 0.014986 -0.149918 -0.167807 -0.195574 -0.398322 -0.562345 0.138168 0.170957 0.575154 -0.325406 -0.311368 -0.467635 -0.674954 -0.219544 -0.203450 -0.213211 0.268013 0.268201 0.274140 0.240175 0.239380 0.254813 0.242505 0.242472 0.238013 0.227892 0.239352 0.255314 0.00000 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0.74887 0.67584 0.93902 0.76201 0.82018 0.03428 -0.00864 0.24014 1.17442 0.81413 0.75791 0.51833 0.92607 0.90609 0.77080 0.08086 0.02643 0.23031 1.17439 0.81410 0.75581 0.53631 0.93149 0.89941 0.78237 0.13697 -0.01131 0.19457 0.51141 0.21855 0.50666 0.22063 0.50642 0.21333 0.50953 0.24626 0.50966 0.24673 0.51244 0.23396 0.51506 0.24623 0.50917 0.25065 0.50938 0.25469 0.50846 0.26678 0.51443 0.24830 0.51184 0.23311 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O N C C C C C C C C C C C C H H H H H H H H H H H H 0.004995 -0.192125 -0.206595 -0.162014 -0.378279 -0.572762 0.154942 0.175984 0.554277 -0.329904 -0.326014 -0.438144 -0.660993 -0.200200 -0.205360 -0.214108 0.270040 0.272704 0.280247 0.244208 0.243607 0.253602 0.238704 0.240175 0.235929 0.224760 0.237272 0.255051 0.00000 -3.20693226e-01 -8.86499399e-01 5.47422390e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8151 -2.2533 0.0139 2.3962 -99.2520 -98.0301 -114.9239 5.4858 -5.2028 -5.6379 4.8166 6.0386 -10.8552 5.4858 -5.2028 -5.6379 39.9438 -104.4247 -17.8870 33.6229 -46.1355 -65.3093 14.2641 -27.4924 -6.6429 -16.8559 -3866.3088 -1440.0754 -834.0688 287.7423 15.6383 237.2411 -53.4935 60.0280 -102.3891 -915.8479 -894.4938 -382.4956 -42.4363 41.5786 74.2616 0 -682.2240953 5.726E-9 4.04E-6 3.581061,4.4895184,-8.0705794,4.0785301,-3.8681769,-4.1916595 C01 [X(C12H12Br1N1O2)] -0.3206932 -0.8864994 0.0054742 @ 0.000001058 0.000000946 -0.000000466 -0.000002411 -0.000002739 0.000006588 0.000001712 -0.000000446 0.000002699 -0.000010020 -0.000003485 -0.000006459 -0.000006988 0.000001943 0.000008386 0.000000122 0.000002930 -0.000006568 0.000017298 0.000007549 -0.000007402 -0.000002918 -0.000000033 -0.000002522 0.000004375 -0.000006130 -0.000005242 0.000002171 0.000001977 0.000003858 0.000004322 -0.000000190 0.000002005 -0.000007507 0.000000534 0.000004539 -0.000003857 0.000000106 -0.000005653 -0.000006464 -0.000005737 0.000000118 0.000005194 -0.000005730 -0.000003204 0.000002452 0.000007683 0.000001250 -0.000000331 0.000001469 -0.000002705 0.000001341 0.000001115 0.000003862 -0.000000710 0.000000035 0.000001637 -0.000000280 0.000001276 0.000000307 -0.000003322 0.000000917 -0.000001225 0.000001931 -0.000000557 0.000001952 0.000001016 -0.000000047 -0.000000178 0.000001517 -0.000000199 0.000001382 -0.000000487 -0.000000774 0.000000446 0.000002412 0.000000067 0.000002338 -0.000000836 0.000000392 0.000000151 -0.000000792 -0.000002872 0.000000107 270.0378999999998 AuxInfo=1/0/N:13,10,15,12,16,11,6,9,14,5,8,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:28BrO1O1NCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s5;s4;s9;s9;s10;s1s11;s12;s14s15;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000211312 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.0378999999998 0 1 AuxInfo=1/0/N:13,10,15,12,16,11,6,9,14,5,8,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:28BrO1O1NCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s5;s4;s9;s9;s10;s1s11;s12;s14s15;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-432.inp" -scrdir="/scratch/" chk=000211312-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211312 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000165 0.000058 0.105054 0.032453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.055839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.4716180749 185 427 185 57 57 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.0378999999998 AuxInfo=1/0/N:13,10,15,12,16,11,6,9,14,5,8,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:28BrO1O1NCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s5;s4;s9;s9;s10;s1s11;s12;s14s15;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.299757 0.000000 6.850733 4.684153 0.000000 6.255485 2.361406 2.362167 0.000000 5.467769 2.515813 3.691527 2.402452 0.000000 5.748184 3.676189 2.503420 2.382984 1.554146 0.000000 5.894715 1.252087 3.555940 1.412479 1.552974 2.453170 0.000000 6.210768 3.556459 1.253500 1.415834 2.466509 1.531231 2.364863 0.000000 4.252259 3.116743 4.760061 3.509576 1.528177 2.609688 2.539997 3.606835 0.000000 7.061053 2.942090 2.941276 1.476852 3.829497 3.809898 2.542094 2.545966 4.821080 0.000000 2.918786 3.819117 4.784426 3.822755 2.558130 3.105555 3.215836 3.821609 1.419726 4.969442 0.000000 4.766752 3.750846 6.092992 4.720523 2.555622 3.791012 3.531371 4.911145 1.414999 5.990023 2.444283 0.000000 6.444590 3.613469 3.646123 2.502460 4.599579 4.610449 3.369632 3.398669 5.195684 1.541904 4.942459 6.405369 0.000000 1.966183 4.865669 6.119823 5.171685 3.845247 4.457791 4.484268 5.212169 2.441086 6.219359 1.406819 2.800598 5.992924 0.000000 4.241423 4.823283 7.189286 5.870532 3.856495 4.966430 4.724800 6.059244 2.455073 7.063170 2.823939 1.412394 7.244349 2.422801 0.000000 2.924250 5.317266 7.217443 6.076354 4.380157 5.255062 5.133184 6.201883 2.852134 7.178975 2.463553 2.455374 7.080408 1.410073 1.413280 0.000000 6.351724 2.811722 4.382832 3.113555 1.104758 2.204600 2.146250 3.203877 2.145270 4.470125 3.442410 2.600743 5.438462 4.584310 4.009698 4.838434 0.000000 6.703081 4.355223 2.842718 3.108083 2.223690 1.103705 3.192723 2.155571 3.375862 4.461465 4.061998 4.321139 5.462254 5.350574 5.558593 6.008645 2.370061 0.000000 5.068976 4.442607 2.834059 3.150879 2.230844 1.102808 3.253973 2.165370 2.674363 4.502948 2.755046 3.880605 5.019354 3.978461 4.830233 4.886975 2.980803 1.771878 0.000000 7.820697 3.905854 2.591665 2.086483 4.448029 4.089453 3.360690 2.643915 5.586619 1.103758 5.741334 6.800334 2.189940 7.043202 7.931192 8.053832 5.022171 4.553582 4.781008 0.000000 7.665367 2.612749 3.893793 2.088051 4.123735 4.419562 2.654847 3.355905 5.132529 1.103837 5.473682 6.122542 2.188931 6.676575 7.222079 7.481366 4.565864 4.988748 5.238255 1.801485 0.000000 3.003061 3.947786 4.018820 3.362707 2.777037 2.870596 3.174480 3.231878 2.191595 4.393805 1.095261 3.443866 4.226487 2.170788 3.919031 3.448018 3.826888 3.922403 2.425104 5.075825 5.073731 0.000000 5.862380 3.814923 6.429210 4.982441 2.756001 4.067635 3.708549 5.219818 2.176124 6.249614 3.437818 1.095689 6.876592 3.896242 2.176183 3.444761 2.341602 4.372721 4.369639 7.015726 6.242269 4.352775 0.000000 5.810751 3.181167 4.339667 2.779549 4.433725 4.759354 3.188277 3.828320 4.757332 2.193182 4.443295 5.854528 1.103638 5.343803 6.562057 6.354448 5.288854 5.710766 5.117862 3.108794 2.537311 3.870668 6.383800 0.000000 6.029654 4.311354 3.234963 2.787087 4.749041 4.468756 3.804583 3.235329 5.257752 2.193380 4.784968 6.572493 1.103667 5.810625 7.348121 7.033395 5.697892 5.347668 4.665491 2.532278 3.108259 3.891026 7.152961 1.797345 0.000000 7.349537 4.395210 4.429667 3.448326 5.638605 5.645368 4.321292 4.348934 6.264921 2.178587 6.014373 7.433019 1.104548 7.009451 8.255777 8.082408 6.416479 6.436477 6.084371 2.533638 2.525698 5.298654 7.867044 1.787523 1.787489 0.000000 5.094192 5.559967 8.194349 6.815362 4.732381 5.898077 5.590901 7.041448 3.446065 7.996386 3.918956 2.178082 8.224351 3.415991 1.095019 2.169977 4.691654 6.386057 5.808085 8.876975 8.065238 5.014028 2.506475 7.508789 8.386772 9.210809 0.000000 3.028670 6.301805 8.224869 7.117040 5.473553 6.315795 6.187976 7.246319 3.945536 8.165590 3.452644 3.450053 7.954953 2.182685 2.186945 1.093417 5.911708 7.062425 5.880834 9.058185 8.463679 4.346285 4.352372 7.174170 7.880468 8.921738 2.510853 0.000000 C12H12BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.0378999999998 AuxInfo=1/0/N:13,10,15,12,16,11,6,9,14,5,8,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:28BrO1O1NCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s5;s4;s9;s9;s10;s1s11;s12;s14s15;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5830567 0.2235959 0.1925270 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= 7140 NPrTT= 36135 LenC2= 6655 LenP2D= 22480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 8.71D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -681.875352216510 -681.631039215219 0.244313001290 -682.107509972041 -0.476470756822 -682.209500487193 -0.101990515152 -682.219887926106 -0.010387438913 -682.223983432501 -0.004095506395 -682.224145575893 -0.000162143392 -682.224153841221 -0.000008265329 -682.224155088775 -0.000001247553 -682.224155374486 -0.000000285711 -682.224155407855 -0.000000033369 -682.224155419163 -0.000000011308 -682.224155420348 -0.000000001185 -682.224155420463 -0.000000000114 -682.224155420501 -0.000000000038 -682.224155421 15 6.700740748484e+02 -3.630938667293e+03 1.255168818950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=151355755. IVT= 123805 IEndB= 123805 NGot= 939524096 MDV= 791385677 LenX= 791385677 LenY= 791351011 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523627 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=151240465. 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 8.39D-15 1.15D-09 XBig12= 2.97D+02 8.48D+00. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.39D-15 1.15D-09 XBig12= 6.70D+01 2.06D+00. 84 vectors produced by pass 2 Test12= 8.39D-15 1.15D-09 XBig12= 5.33D-01 9.42D-02. 84 vectors produced by pass 3 Test12= 8.39D-15 1.15D-09 XBig12= 4.66D-04 1.86D-03. 65 vectors produced by pass 4 Test12= 8.39D-15 1.15D-09 XBig12= 6.57D-08 2.15D-05. 5 vectors produced by pass 5 Test12= 8.39D-15 1.15D-09 XBig12= 3.79D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 8.39D-15 1.15D-09 XBig12= 9.01D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.977 2.464 167.358 -10.152 -10.648 112.497 282.708 1.156 323.601 -34.589 -54.272 218.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1710.300S 2017-11-19T21:19:42.000+01:00 -18.76998 -18.76904 -14.06808 -10.02999 -10.02978 -9.97476 -9.95007 -9.94939 -9.94554 -9.93543 -9.93268 -9.93149 -9.93021 -9.92620 -9.89805 -0.99183 -0.97263 -0.89013 -0.81541 -0.77553 -0.75264 -0.71179 -0.68723 -0.68060 -0.64305 -0.60020 -0.58609 -0.56385 -0.54934 -0.50093 -0.48265 -0.46232 -0.44303 -0.43462 -0.42424 -0.41853 -0.40530 -0.39237 -0.39136 -0.38832 -0.38712 -0.37222 -0.36928 -0.35440 -0.34873 -0.33913 -0.33601 -0.32628 -0.32079 -0.31277 -0.28592 -0.26143 -0.25566 -0.25157 -0.23840 -0.22858 -0.22283 -0.08031 -0.06439 -0.06016 -0.05432 -0.02881 0.03386 0.04294 0.05107 0.06995 0.07231 0.07933 0.08924 0.09189 0.10217 0.10325 0.11807 0.12372 0.12683 0.13373 0.13775 0.15200 0.15536 0.16493 0.17020 0.18315 0.18711 0.19156 0.20133 0.21022 0.21244 0.22473 0.23756 0.24327 0.25029 0.25933 0.26396 0.27429 0.28138 0.28699 0.31236 0.31615 0.31769 0.32322 0.33528 0.34271 0.34750 0.35733 0.35961 0.36261 0.37039 0.38184 0.39030 0.39463 0.40367 0.40783 0.41345 0.42584 0.42896 0.43371 0.44298 0.46014 0.46409 0.48683 0.49191 0.49645 0.51145 0.52215 0.53934 0.54498 0.55987 0.58443 0.59726 0.61727 0.63298 0.64101 0.67641 0.70387 0.71586 0.73578 0.75991 0.77932 0.79204 0.80194 0.85026 0.85873 0.87848 0.89003 0.90912 0.92114 0.93393 0.94580 0.96684 0.98236 1.00914 1.01931 1.05404 1.06511 1.08022 1.08710 1.09418 1.10832 1.13120 1.15406 1.23109 1.24639 1.29962 1.31746 1.42099 1.44098 1.46188 1.66082 1.69618 7.55936 22.26868 22.38609 22.46181 22.50434 22.52083 22.54167 22.59938 22.61363 22.63754 22.66703 22.68001 22.76194 31.46761 41.52753 41.53604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O N C C C C C C C C C C C C H H H H H H H H H H H H 0.005013 -0.192088 -0.206562 -0.162031 -0.377885 -0.572912 0.154857 0.175932 0.553855 -0.329856 -0.325977 -0.438028 -0.660953 -0.200196 -0.205396 -0.214041 0.269958 0.272753 0.280306 0.244209 0.243593 0.253609 0.238671 0.240166 0.235914 0.224742 0.237296 0.255049 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O N C C C C C C C C C C C C 0.005013 -0.192088 -0.206562 -0.162031 -0.107927 -0.019853 0.154857 0.175932 0.553855 0.157946 -0.072367 -0.199358 0.039870 -0.200196 0.031900 0.041008 0.00000 3.97866030e-02 9.28995912e-01 1.55129191e-01 1.74976538e+02 2.46415707e+00 1.67358265e+02 -1.01518948e+01 -1.06476863e+01 1.12496566e+02 -0.0007 -0.0004 0.0003 3.3733 4.5876 7.4961 12.5930 20.6479 32.3501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7634 20.3173 32.3221 59.6984 97.4426 134.9875 147.4537 170.1925 191.4604 234.3825 279.0492 289.6212 295.5025 314.5740 342.6954 418.0256 434.7885 516.7903 526.9428 555.6087 580.2047 611.9223 632.2004 663.6574 678.3130 696.1284 752.0056 780.6061 805.6864 815.6112 892.5072 911.2764 937.9053 960.8779 969.6391 981.9795 983.9704 1036.4596 1060.7199 1070.4180 1095.6511 1097.2135 1119.6874 1153.9153 1181.5498 1206.9210 1217.1074 1223.1169 1270.0525 1274.4254 1315.1509 1331.0401 1340.6548 1367.6441 1376.6347 1390.8175 1421.7382 1450.1407 1455.5333 1463.2548 1471.3186 1481.3955 1573.9288 1602.3968 1628.6483 1693.7007 2994.1954 3025.6294 3027.5449 3036.1439 3082.1616 3088.9947 3094.2873 3108.1575 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