Gaussian 09 GINC-KIMIK2076 CBGUSER 000224421 EM64L-G09RevD.01 2-Dec-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 274.0711999999998 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,3,8,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s1s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14112.inp" -scrdir="/scratch/" chk=000224421.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224421 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 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 8 4 5 5 7 9 6 8 10 11 12 8 18 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26 27 1.897 1.3302 1.3923 1.4238 1.4304 1.4285 1.4865 1.444 1.4333 1.4019 1.4019 1.3703 1.0924 1.3728 1.0895 1.3715 1.0918 1.3976 1.0889 1.3976 1.0889 1.4273 1.0897 1.0904 1.3988 1.0887 1.3988 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 2 2 6 2 2 3 4 4 11 3 3 8 1 1 4 3 3 13 5 5 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 9 9 6 8 8 3 10 10 11 12 12 8 18 18 4 7 7 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 16 27 27 119.0578 118.0557 119.055 122.8894 117.9552 121.8281 120.2168 121.8555 118.3498 119.7946 119.7303 119.7307 120.539 119.139 119.0571 121.8039 119.2137 120.7224 120.0639 120.1161 118.772 121.1119 119.5705 118.2265 122.203 119.5076 120.1276 120.3647 119.5076 120.1277 120.3647 120.6839 120.7862 118.5299 120.7799 120.6669 118.5532 120.1797 119.8063 120.014 120.1797 119.8062 120.014 120.0849 119.9576 119.9575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 7 7 9 9 5 5 9 9 5 5 7 7 2 2 8 8 2 2 6 6 2 2 3 3 4 4 12 12 4 4 11 11 3 3 18 18 3 3 19 19 5 5 20 20 6 6 21 21 6 6 22 22 9 9 23 23 11 11 25 25 12 12 26 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 6 8 3 10 2 10 2 10 8 18 8 18 13 19 13 19 11 12 11 12 1 7 1 7 14 20 14 20 15 21 15 21 16 22 16 22 1 4 1 4 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 27 179.9982 0.0001 0.0 -179.9995 -0.0001 179.9993 179.9993 -0.0012 0.0002 179.9996 -179.9993 0.0001 0.0015 -179.9974 -179.999 0.0021 -89.9588 90.0516 90.0393 -89.9504 -179.9997 -0.0001 0.0023 -179.9981 179.9993 -0.0011 -0.0002 179.9994 -179.5596 0.5211 0.43 -179.4893 179.5597 -0.5192 -0.4299 179.4912 179.9995 0.0 0.0001 -179.9995 -0.0004 179.9995 179.9984 -0.0017 0.0013 -179.9991 -179.9983 0.0013 -0.1538 179.9279 179.7653 -0.153 0.1537 -179.9275 -179.7672 0.1516 -0.001 179.9994 179.9991 -0.0005 -0.1191 179.9766 179.7991 -0.1052 0.1191 -179.9765 -179.7995 0.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 7381 NPrTT= 37773 LenC2= 6712 LenP2D= 22670. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 6.57D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00944 0.01516 0.01687 0.01705 0.01728 0.01735 0.01875 0.01933 0.01942 0.01978 0.02074 0.02080 0.02089 0.02092 0.02101 0.02105 0.02109 0.02113 0.02113 0.02115 0.02129 0.02168 0.02238 0.02280 0.12944 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16011 0.16032 0.18033 0.21127 0.22000 0.22006 0.22018 0.22946 0.23553 0.23997 0.24592 0.24996 0.25003 0.25075 0.25843 0.33113 0.34134 0.34591 0.34631 0.34770 0.34859 0.34892 0.34941 0.34959 0.34965 0.34978 0.35127 0.38809 0.39129 0.39857 0.41137 0.41641 0.41684 0.41797 0.44384 0.45435 0.45863 0.45888 0.47052 0.48575 0.49970 0.50855 0.56676 RFO step: Lambda=-8.26247932D-07. 1 2 0.00112640 0.00000073 0.00000041 0.00000011 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 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 3.70778 2.55017 2.62409 2.73502 2.70623 2.70615 2.83813 2.73065 2.70320 2.67671 2.67672 2.63220 2.06866 2.64042 2.07181 2.64125 2.06753 2.66968 2.07084 2.66967 2.07085 2.70696 2.07005 2.06988 2.67211 2.07062 2.67212 2.07062 2.07084 2.09237 2.04688 2.08573 2.15058 2.04858 2.10264 2.13196 2.13374 2.06714 2.08230 2.09929 2.09933 2.08444 2.07933 2.09539 2.10847 2.09943 2.07233 2.11142 2.09436 2.08312 2.10570 2.09627 2.05596 2.13095 2.09909 2.08814 2.09595 2.09909 2.08816 2.09593 2.10334 2.09520 2.08465 2.10436 2.09473 2.08409 2.09725 2.08977 2.09616 2.09725 2.08977 2.09616 2.08924 2.09697 2.09697 -3.14159 0.00005 -0.00001 3.14156 -0.00005 3.14156 3.14158 0.00001 0.00006 -3.14149 -3.14157 0.00007 -0.00001 3.14158 -3.14157 0.00003 -1.55998 1.56457 1.58157 -1.57707 3.14139 -0.00004 -0.00015 -3.14159 -3.14157 0.00002 0.00000 3.14159 3.12809 -0.01002 0.00340 -3.13471 -3.12804 0.01007 -0.00335 3.13476 -3.14145 -0.00001 0.00009 3.14153 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 -0.00065 -3.14038 3.13744 -0.00230 0.00055 3.14032 -3.13754 0.00222 0.00000 -3.14159 -3.14159 0.00001 -0.00216 -3.14137 3.13756 -0.00164 0.00221 3.14142 -3.13755 0.00166 0.00009 0.00037 -0.00016 0.00010 -0.00007 0.00010 0.00003 0.00001 0.00019 0.00006 0.00006 0.00012 0.00001 -0.00018 0.00003 -0.00018 0.00002 0.00008 -0.00004 0.00008 -0.00004 0.00024 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 0.00004 -0.00017 -0.00003 0.00020 0.00007 -0.00002 -0.00005 -0.00001 -0.00001 0.00003 0.00006 -0.00005 -0.00001 -0.00002 0.00005 -0.00004 0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00024 0.00015 -0.00006 0.00010 0.00001 0.00000 -0.00006 -0.00015 0.00007 -0.00002 -0.00002 0.00007 -0.00005 0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00012 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00005 -0.00007 -0.00005 0.00012 -0.00013 -0.00008 0.00022 0.00001 0.00008 -0.00009 0.00001 0.00001 -0.00003 0.00002 0.00008 -0.00010 0.00005 -0.00012 0.00007 0.00010 0.00003 -0.00013 0.00009 0.00002 -0.00011 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00005 0.00008 -0.00001 -0.00005 0.00006 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 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 0.00000 0.00000 0.00014 -0.00005 0.00014 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00025 0.00010 -0.00006 0.00010 -0.00025 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00011 0.00004 0.00005 0.00012 0.00011 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 -0.00003 0.00008 0.00002 -0.00009 0.00003 -0.00008 0.00037 0.00063 -0.00040 0.00030 -0.00030 0.00016 0.00006 -0.00009 0.00035 0.00014 0.00015 0.00019 0.00006 -0.00033 0.00012 -0.00033 0.00008 0.00013 -0.00007 0.00013 -0.00007 0.00062 -0.00005 0.00001 0.00009 0.00002 0.00009 0.00002 -0.00003 -0.00019 -0.00017 0.00003 0.00014 -0.00064 -0.00007 0.00071 0.00029 -0.00015 -0.00014 -0.00007 -0.00006 0.00015 0.00011 -0.00015 0.00004 -0.00017 0.00014 0.00003 0.00009 -0.00003 -0.00006 0.00002 0.00006 -0.00008 -0.00010 0.00006 0.00004 -0.00010 0.00007 0.00003 -0.00010 -0.00017 0.00027 0.00010 -0.00023 0.00013 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00009 -0.00004 -0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00054 0.00170 0.00054 0.00170 -0.00007 -0.00002 -0.00008 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00075 0.00068 -0.00190 -0.00047 0.00077 -0.00065 0.00192 0.00050 0.00005 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00095 0.00089 -0.00048 -0.00054 -0.00100 -0.00092 0.00043 0.00051 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00047 0.00005 -0.00040 0.00004 0.00049 -0.00004 0.00041 0.00061 0.00079 -0.00046 0.00041 -0.00028 0.00015 0.00000 -0.00024 0.00042 0.00012 0.00013 0.00026 0.00001 -0.00032 0.00008 -0.00032 0.00005 0.00014 -0.00010 0.00014 -0.00010 0.00050 -0.00005 -0.00001 0.00005 0.00000 0.00005 0.00000 -0.00006 -0.00014 -0.00024 -0.00002 0.00026 -0.00077 -0.00015 0.00092 0.00031 -0.00007 -0.00024 -0.00006 -0.00004 0.00012 0.00012 -0.00007 -0.00006 -0.00012 0.00002 0.00010 0.00019 0.00000 -0.00018 0.00011 0.00008 -0.00019 -0.00009 0.00005 0.00004 -0.00009 0.00006 0.00003 -0.00013 -0.00022 0.00035 0.00008 -0.00028 0.00020 0.00001 0.00004 -0.00005 0.00000 0.00004 -0.00005 0.00006 -0.00003 -0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00068 0.00164 0.00069 0.00165 -0.00008 -0.00002 -0.00009 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00069 0.00058 -0.00164 -0.00037 0.00071 -0.00055 0.00166 0.00040 0.00005 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00084 0.00078 -0.00044 -0.00050 -0.00088 -0.00081 0.00039 0.00046 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00038 0.00002 -0.00032 0.00006 0.00040 -0.00001 0.00033 3.70839 2.55095 2.62362 2.73543 2.70595 2.70630 2.83813 2.73041 2.70362 2.67683 2.67684 2.63246 2.06867 2.64010 2.07189 2.64092 2.06758 2.66982 2.07074 2.66981 2.07075 2.70746 2.07000 2.06987 2.67216 2.07061 2.67217 2.07061 2.07078 2.09222 2.04664 2.08571 2.15084 2.04781 2.10248 2.13289 2.13405 2.06707 2.08206 2.09923 2.09929 2.08456 2.07945 2.09532 2.10841 2.09931 2.07235 2.11152 2.09455 2.08311 2.10552 2.09638 2.05604 2.13076 2.09899 2.08820 2.09598 2.09900 2.08822 2.09596 2.10321 2.09498 2.08500 2.10445 2.09445 2.08429 2.09726 2.08982 2.09611 2.09726 2.08982 2.09611 2.08930 2.09694 2.09694 -3.14156 0.00007 0.00000 3.14156 -0.00008 3.14155 3.14156 0.00001 0.00009 -3.14144 -3.14156 0.00010 -0.00002 3.14159 -3.14155 0.00005 -1.55930 1.56621 1.58225 -1.57543 3.14131 -0.00007 -0.00024 3.14157 -3.14155 0.00002 0.00001 3.14158 3.12740 -0.00944 0.00176 -3.13508 -3.12733 0.00952 -0.00168 3.13516 -3.14140 -0.00002 0.00013 3.14151 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00018 -3.13961 3.13700 -0.00279 -0.00033 3.13951 -3.13715 0.00268 0.00000 -3.14159 -3.14159 0.00001 -0.00220 3.14144 3.13758 -0.00196 0.00227 -3.14137 -3.13756 0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000369 0.000060 0.005408 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.891226e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 8 4 5 5 7 9 6 8 10 11 12 8 18 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26 27 1.9621 1.3495 1.3886 1.4473 1.4321 1.432 1.5019 1.445 1.4305 1.4165 1.4165 1.3929 1.0947 1.3972 1.0964 1.3977 1.0941 1.4127 1.0958 1.4127 1.0958 1.4325 1.0954 1.0953 1.414 1.0957 1.414 1.0957 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 4 5 5 7 2 2 6 2 2 3 4 4 11 3 3 8 1 1 4 3 3 13 5 5 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 9 9 6 8 8 3 10 10 11 12 12 8 18 18 4 7 7 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 16 27 27 119.8838 117.2775 119.5034 123.2191 117.3752 120.4723 122.1525 122.2544 118.4384 119.3072 120.2802 120.2829 119.4298 119.1367 120.0571 120.8062 120.2887 118.7359 120.9753 119.9982 119.3539 120.6478 120.1075 117.7979 122.0946 120.2689 119.6419 120.0889 120.2689 119.6429 120.0879 120.5124 120.0459 119.4417 120.5712 120.0191 119.4096 120.1637 119.7352 120.101 120.1638 119.7351 120.1011 119.7045 120.1478 120.1476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 4 4 7 7 9 9 5 5 9 9 5 5 7 7 2 2 8 8 2 2 6 6 2 2 3 3 4 4 12 12 4 4 11 11 3 3 18 18 3 3 19 19 5 5 20 20 6 6 21 21 6 6 22 22 9 9 23 23 11 11 25 25 12 12 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 6 8 3 10 2 10 2 10 8 18 8 18 13 19 13 19 11 12 11 12 1 7 1 7 14 20 14 20 15 21 15 21 16 22 16 22 1 4 1 4 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 -179.9997 0.0031 -0.0004 179.9984 -0.0029 179.9984 179.9991 0.0004 0.0033 -179.994 -179.9987 0.0039 -0.0007 179.9996 -179.9986 0.0017 -89.38 89.6431 90.6171 -90.3597 179.9884 -0.0025 -0.0086 180.0004 -179.9986 0.0009 0.0002 179.9997 179.2262 -0.5739 0.1947 -179.6054 -179.2233 0.5771 -0.1919 179.6086 -179.9919 -0.0008 0.0054 179.9965 0.0005 -179.9997 -179.9998 0.0 -0.0005 179.9994 -179.9999 0.0 -0.0373 -179.9308 179.7618 -0.1316 0.0317 179.927 -179.7678 0.1274 0.0001 -179.9998 -179.9997 0.0004 -0.1239 180.0129 179.7691 -0.0941 0.1267 -180.0101 -179.7681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.0711999999998 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,3,8,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s1s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.146676 0.000000 4.184822 2.461323 0.000000 2.890964 1.330235 2.790204 0.000000 4.663654 1.392277 1.423803 2.346704 0.000000 3.139982 2.415185 4.276696 1.486496 3.702576 0.000000 2.851768 2.832516 1.430435 2.438290 2.447275 3.793325 0.000000 1.897038 2.424978 2.415115 1.443964 2.767977 2.540708 1.370306 0.000000 5.361582 3.747938 1.428473 4.216646 2.458299 5.702805 2.511139 3.741519 0.000000 6.096471 2.426490 2.471739 3.642708 1.433272 4.839652 3.764300 4.201212 2.829725 0.000000 3.683139 3.275701 5.118749 2.498355 4.532277 1.401871 4.619431 3.391138 6.512665 5.582547 0.000000 3.681621 3.276416 5.118799 2.498363 4.532829 1.401875 4.618951 3.390451 6.512744 5.583451 2.434683 0.000000 6.586804 4.201222 2.427540 5.003389 2.809324 6.448140 3.752466 4.842001 1.372788 2.433494 7.232721 7.233134 0.000000 6.900661 3.677946 2.817908 4.769543 2.423944 6.080757 4.247361 5.027564 2.433433 1.371517 6.828133 6.828909 1.427327 0.000000 4.569943 4.531386 6.483743 3.778893 5.851166 2.418381 5.934267 4.641764 7.889071 6.835014 1.397603 2.802603 8.593766 8.124496 0.000000 4.568723 4.531898 6.483779 3.778896 5.851588 2.418380 5.933893 4.641262 7.889133 6.835746 2.802602 1.397600 8.594109 8.125142 2.423844 0.000000 4.952921 5.043830 7.067986 4.277783 6.409990 2.791302 6.492102 5.153971 8.493954 7.382653 2.423952 2.423952 9.199280 8.701084 1.398808 1.398811 0.000000 2.998603 3.924871 2.181132 3.445244 3.436655 4.693901 1.092400 2.156124 2.747590 4.647002 5.457841 5.457111 4.111723 4.897258 6.727791 6.727199 7.279422 0.000000 5.449460 4.628496 2.173864 4.871804 3.439589 6.342320 2.740702 4.099984 1.089485 3.919193 7.137038 7.136853 2.148754 3.429899 8.508047 8.507889 9.116230 2.524829 0.000000 6.662953 2.624012 3.448104 3.950816 2.174032 4.891029 4.619842 4.809766 3.921240 1.091774 5.550035 5.551245 3.438825 2.160788 6.681517 6.682515 7.181692 5.581265 5.010644 0.000000 3.869321 3.334542 4.923699 2.708199 4.405423 2.164091 4.490154 3.438127 6.236648 5.412016 1.088889 3.420311 6.935946 6.576386 2.162766 3.891477 3.412633 5.291050 6.840474 5.439493 0.000000 3.866734 3.335798 4.923790 2.708212 4.406439 2.164094 4.489270 3.436914 6.236795 5.413685 3.420311 1.088888 6.936717 6.577827 3.891477 2.162762 3.412633 5.289703 6.840128 5.441702 4.317954 0.000000 7.503201 5.290138 3.424104 6.076845 3.898582 7.530067 4.651434 5.829002 2.145505 3.403176 8.303354 8.303744 1.089661 2.170323 9.670776 9.671106 10.286715 4.833851 2.493467 4.321250 7.971913 7.972638 0.000000 7.976776 4.567238 3.907857 5.742982 3.422748 6.981975 5.337616 6.095264 3.404430 2.143740 7.688552 7.689495 2.171192 1.090411 8.942192 8.942996 9.507930 5.967708 4.310913 2.509545 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0.93228 0.94115 0.74826 0.01032 0.19200 0.22429 1.17437 0.81399 0.75443 0.53316 0.92240 0.76902 0.93409 0.06959 0.21866 0.16858 1.17437 0.81399 0.75443 0.53313 0.92239 0.76903 0.93410 0.06951 0.21866 0.16863 1.17439 0.81410 0.75508 0.53309 0.95059 0.91790 0.75175 0.15569 -0.04124 0.23754 1.17439 0.81411 0.75653 0.52940 0.94031 0.92797 0.75182 0.02756 0.05136 0.24237 1.17439 0.81412 0.75601 0.50908 0.91971 0.76249 0.93903 0.02594 0.23045 0.09513 1.17439 0.81412 0.75601 0.50908 0.91972 0.76250 0.93902 0.02598 0.23044 0.09509 1.17439 0.81414 0.75590 0.52005 0.93796 0.76423 0.91768 0.14968 0.23972 -0.03380 0.51273 0.22592 0.51803 0.24175 0.51269 0.21750 0.51820 0.23857 0.51821 0.23856 0.51812 0.24602 0.51757 0.24473 0.51939 0.24947 0.51939 0.24947 0.51936 0.24857 1.8256 0.5648 0.0003 1.9109 -85.9408 -106.7756 -104.7162 2.5112 0.0000 0.0063 13.2034 -7.6314 -5.5720 2.5112 0.0000 0.0063 54.9477 -70.5859 -0.0900 44.2893 -41.1241 -0.0287 -17.2322 -28.1343 -0.0290 0.0165 -4447.1864 -1388.2699 -345.3825 139.7463 0.0852 48.4771 -0.3873 0.1403 -0.4745 -1043.2081 -915.2728 -323.8357 -0.0324 0.0201 49.4369 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 0 274.0711999999998 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,3,8,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s1s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.229908 0.000000 4.246247 2.483557 0.000000 2.966084 1.349489 2.833892 0.000000 4.736334 1.388606 1.447311 2.369951 0.000000 3.261352 2.437337 4.335463 1.501872 3.728697 0.000000 2.901342 2.846407 1.432075 2.469814 2.458729 3.853374 0.000000 1.962073 2.426299 2.435871 1.444998 2.774450 2.579437 1.392901 0.000000 5.417859 3.772617 1.432031 4.263785 2.487333 5.764417 2.519634 3.769670 0.000000 6.166632 2.422053 2.483503 3.662563 1.430472 4.855896 3.770006 4.204873 2.852756 0.000000 3.829790 3.308613 5.195464 2.531261 4.570506 1.416453 4.703117 3.454829 6.592317 5.605854 0.000000 3.825723 3.310687 5.195589 2.531299 4.572097 1.416457 4.701774 3.452924 6.592531 5.608431 2.446294 0.000000 6.669293 4.231984 2.450267 5.062022 2.843814 6.513759 3.781172 4.884703 1.397249 2.458066 7.311699 7.312857 0.000000 6.987922 3.702128 2.840528 4.819522 2.450640 6.130277 4.271212 5.059605 2.456965 1.397688 6.885837 6.888017 1.432462 0.000000 4.757011 4.573498 6.576543 3.829309 5.897196 2.453460 6.043352 4.733401 7.983811 6.858411 1.412732 2.824575 8.680651 8.183029 0.000000 4.753773 4.574979 6.576637 3.829330 5.898412 2.453460 6.042315 4.732023 7.983981 6.860491 2.824575 1.412728 8.681612 8.184840 2.445503 0.000000 5.159578 5.094278 7.172000 4.339017 6.463865 2.837215 6.615579 5.260336 8.599542 7.410804 2.450057 2.450055 9.294320 8.764881 1.414021 1.414023 0.000000 3.000068 3.941019 2.195351 3.467529 3.461077 4.744883 1.094688 2.168021 2.776218 4.670150 5.535098 5.533066 4.163488 4.940968 6.834388 6.832758 7.401634 0.000000 5.506597 4.665366 2.189055 4.931852 3.478735 6.422029 2.764671 4.145863 1.096356 3.949110 7.237820 7.237323 2.171654 3.455636 8.628897 8.628481 9.249911 2.569909 0.000000 6.734493 2.614270 3.462722 3.961466 2.168647 4.890223 4.625785 4.807655 3.946563 1.094089 5.550874 5.554359 3.463736 2.185301 6.675821 6.678684 7.177887 5.602134 5.042879 0.000000 3.988722 3.369026 4.996779 2.737510 4.446252 2.177748 4.564363 3.489922 6.314050 5.442098 1.095843 3.438743 7.016092 6.638859 2.179214 3.920409 3.443110 5.358703 6.936274 5.450938 0.000000 3.981759 3.372676 4.997029 2.737590 4.449188 2.177765 4.561909 3.486572 6.314466 5.446850 3.438752 1.095845 7.018264 6.642911 3.920412 2.179201 3.443104 5.354972 6.935365 5.457284 4.342940 0.000000 7.579379 5.327061 3.445843 6.139090 3.939108 7.600637 4.678494 5.873251 2.164478 3.441827 8.387907 8.388985 1.095425 2.189635 9.763607 9.764519 10.387828 4.883540 2.504604 4.362893 8.057512 8.059532 0.000000 8.066604 4.584268 3.935746 5.787294 3.445416 7.019926 5.366545 6.127180 3.440597 2.164511 7.731093 7.733744 2.189210 1.095333 8.979611 8.981865 9.548004 6.020526 4.350492 2.527073 7.476882 7.481787 2.508769 0.000000 5.478829 5.388650 7.335035 4.704964 6.663677 3.443774 6.809725 5.544532 8.708651 7.570770 2.175311 3.920288 9.384041 8.874353 1.095724 3.440039 2.180407 7.563752 9.341025 7.356739 2.505598 5.016119 10.450752 9.639631 0.000000 5.473839 5.390881 7.335184 4.704995 6.665587 3.443774 6.808091 5.542443 8.708929 7.574114 3.920288 2.175306 9.385619 8.877317 3.440038 1.095724 2.180408 7.561137 9.340343 7.361351 5.016117 2.505577 10.452265 9.643356 4.348085 0.000000 6.091357 6.163677 8.267704 5.434849 7.540522 3.933055 7.697054 6.332355 9.694904 8.446023 3.443306 3.443303 10.376506 9.812783 2.181004 2.181003 1.095840 8.459184 10.343508 8.154500 4.348804 4.348793 11.470928 10.566581 2.513921 2.513921 0.000000 0.5855913 0.2454529 0.1844214 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7381 NPrTT= 37773 LenC2= 6693 LenP2D= 22548. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 6.96D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -644.646126849354 -644.710918857215 -0.064792007861 -644.813225219253 -0.102306362038 -644.387041166144 0.426184053109 -644.809707568364 -0.422666402221 -644.861004933311 -0.051297364947 -644.861047577918 -0.000042644607 -644.861096395345 -0.000048817427 -644.861099215583 -0.000002820238 -644.861100213767 -0.000000998183 -644.861100283720 -0.000000069954 -644.861100290193 -0.000000006473 -644.861100291034 -0.000000000841 -644.861100291063 -0.000000000029 -644.861100291078 -0.000000000015 -644.861100291 15 6.333497731996e+02 -3.518959750619e+03 1.227588478923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 402653184 MDV= 234409230 LenX= 234409230 LenY= 234372308 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.18229391e-01 2.22221642e-01 1.19789718e-04 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 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012867620 0.018897216 0.000009702 0.011389392 -0.010475328 -0.000011578 0.004514660 0.008766990 0.000006916 -0.005335749 0.008151674 0.000003373 -0.007758795 -0.014266296 -0.000010516 0.008575066 -0.000425846 0.000002486 0.018215195 0.004014126 0.000003046 -0.003645673 -0.014837141 -0.000001878 -0.009432270 0.014234984 0.000010148 -0.020633255 -0.001250907 0.000000429 0.002089737 0.000313919 -0.004499099 0.002084190 0.000321130 0.004496867 0.012671895 -0.011220055 -0.000008209 0.019224546 -0.000820626 -0.000000827 -0.004829252 -0.001263183 -0.009196334 -0.004831999 -0.001262201 0.009195217 -0.010320670 -0.001816089 -0.000000794 -0.000309008 0.002049131 0.000000200 0.002296662 0.004300394 0.000001535 -0.001624845 -0.000815637 -0.000001217 0.002527891 0.000546756 -0.003574836 0.002526410 0.000547987 0.003577206 0.003787445 0.001596365 0.000001152 0.001565141 -0.003216744 -0.000001702 -0.002468578 -0.000578731 -0.004124776 -0.002469830 -0.000578511 0.004124080 -0.004940684 -0.000913379 -0.000000590 0.020633255 0.006848450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.866785154758 -644.866831006053 -0.000045851295 -644.866806804198 0.000024201855 -644.866836097483 -0.000029293285 -644.866837102619 -0.000001005136 -644.866837134388 -0.000000031769 -644.866837140757 -0.000000006369 -644.866837141193 -0.000000000435 -644.866837141282 -0.000000000089 -644.866837141288 -0.000000000006 -644.866837141 10 6.326884316672e+02 -3.496368212427e+03 1.216667761495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 402653184 MDV= 234409230 LenX= 234409230 LenY= 234372308 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.011342 -9.974214 -9.966199 -9.954108 -9.939712 -9.939277 -9.925072 -9.924601 -9.923174 -9.919202 -9.917840 -9.907478 -9.907459 -9.907016 -9.906726 -9.906573 -0.883817 -0.791362 -0.780864 -0.773253 -0.729422 -0.707908 -0.678112 -0.674719 -0.668748 -0.600572 -0.577670 -0.557971 -0.546300 -0.537993 -0.490974 -0.481004 -0.464176 -0.446222 -0.419800 -0.409402 -0.407693 -0.400634 -0.391643 -0.379294 -0.374362 -0.372954 -0.370541 -0.331405 -0.325703 -0.324180 -0.322149 -0.305900 -0.304934 -0.296686 -0.266832 -0.260488 -0.233628 -0.225359 -0.224973 -0.217741 -0.213128 -0.097876 -0.062720 -0.051924 -0.039441 -0.038750 -0.031464 0.023266 0.044702 0.050332 0.053731 0.087859 0.093985 0.106260 0.112445 0.119605 0.124540 0.130420 0.133095 0.138479 0.142897 0.155629 0.165138 0.175717 0.184909 0.197200 0.209980 0.211794 0.221532 0.225914 0.232382 0.233435 0.256528 0.262984 0.268128 0.283135 0.294569 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-0.43248 0.31933 0.01632 -0.54847 0.22489 -0.12715 -0.27005 0.00019 0.00170 -0.52152 0.41219 -0.35020 0.30520 -0.00088 0.07558 0.00029 0.20197 -0.00181 -0.00114 0.42838 0.63728 -0.60245 0.02809 -0.00366 0.03777 3.51014 -0.55017 -1.63396 0.00950 -0.44927 -0.14962 -0.00065 -0.40797 0.00749 0.39165 -0.01295 0.00108 -0.38600 0.11771 -0.64119 0.23018 0.38741 -0.42630 -0.00003 -0.95236 0.12637 -0.00939 -0.06010 0.25905 -0.19338 -0.00053 0.76647 0.02414 -2.09994 0.97682 0.78982 0.00318 -0.63063 0.46479 3.27914 1.14451 -0.00302 0.07647 0.70777 -0.68924 -2.06229 0.11407 -0.05931 -0.08315 0.05403 -0.04758 -0.00007 0.00755 -0.08696 -0.04944 -0.00321 0.00446 0.00022 0.08599 -0.00752 0.01656 -0.03274 -0.00345 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21498 0.78849 1.20330 1.10212 1.35351 0.38734 0.31367 0.54602 0.01930 0.02066 0.02289 1.15979 0.83021 0.89030 0.76711 0.95278 1.12981 0.83174 -0.08771 0.23514 0.27973 1.17435 0.81388 0.75903 0.40707 0.92581 0.90952 0.77575 -0.14474 -0.24849 0.21297 1.17440 0.81380 0.76556 0.44343 0.92424 0.87216 0.76651 -0.03200 0.05806 0.23646 1.17436 0.81384 0.76477 0.39658 0.86975 0.93099 0.78457 0.07813 0.04564 0.21352 1.17434 0.81385 0.75355 0.43989 0.88584 0.79134 0.92409 -0.12692 0.21416 -0.19319 1.17438 0.81393 0.75649 0.52930 0.91420 0.94974 0.75171 -0.02255 0.14578 0.21486 1.17454 0.81383 0.74331 0.72285 0.88255 0.82220 0.81836 -0.00354 0.02881 0.28456 1.17438 0.81405 0.75306 0.55204 0.90830 0.94429 0.76191 0.06256 0.17003 0.24713 1.17440 0.81401 0.75695 0.54703 0.92459 0.93929 0.74387 0.00747 0.18530 0.22793 1.17440 0.81401 0.75429 0.54862 0.91308 0.76539 0.92814 0.06989 0.22204 0.16352 1.17440 0.81401 0.75429 0.54858 0.91304 0.76544 0.92815 0.06970 0.22209 0.16360 1.17442 0.81413 0.75540 0.54236 0.94474 0.91047 0.74637 0.15327 -0.03728 0.24153 1.17442 0.81414 0.75646 0.54083 0.92930 0.92535 0.74669 0.03272 0.05324 0.24562 1.17442 0.81415 0.75576 0.52014 0.90939 0.76140 0.93260 0.03031 0.23219 0.09257 1.17442 0.81415 0.75576 0.52015 0.90940 0.76140 0.93259 0.03043 0.23209 0.09253 1.17443 0.81417 0.75583 0.53312 0.92986 0.76108 0.90983 0.14745 0.24128 -0.03076 0.51099 0.22590 0.51455 0.24715 0.51146 0.22098 0.51510 0.24779 0.51510 0.24779 0.51525 0.25139 0.51494 0.24983 0.51598 0.25681 0.51598 0.25680 0.51590 0.25538 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 Br N C C C C C C C C C C C C C C C H H H H H H H H H H 0.027720 0.011099 0.414848 -0.022622 -0.072148 0.323059 -0.227842 -0.287478 -0.387742 -0.320831 -0.353392 -0.353305 -0.245398 -0.218780 -0.222930 -0.222911 -0.236282 0.263110 0.238299 0.267562 0.237117 0.237108 0.233364 0.235228 0.227213 0.227217 0.228719 0.00000 7.99962770e-01 1.05101067e-01 1.06569041e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0333 0.2671 0.0003 2.0508 -85.1314 -107.2401 -105.1283 3.1818 -0.0018 0.0187 14.0352 -8.0735 -5.9618 3.1818 -0.0018 0.0187 56.0877 -79.0098 -0.1457 45.2761 -46.0383 -0.0347 -18.9860 -30.9628 -0.0586 0.0060 -4502.1342 -1478.6437 -349.6315 147.5283 0.1342 35.6548 -0.7919 0.2901 -0.8965 -1068.8607 -931.7507 -341.7818 0.0003 0.0897 47.5724 0 -644.8668371 6.382E-9 1.291E-4 10.4348494,-6.0024313,-4.4324181,2.3655897,-0.0013205,0.0139087 C01 [X(C15H10Br1N1)] 0.7999628 0.1051011 0.0001066 @ -0.000072079 0.000058559 -0.000001303 0.000338587 -0.000356975 -0.000010362 -0.000024669 0.000206465 0.000000793 -0.000250835 0.000489569 -0.000001701 -0.000372626 0.000088096 -0.000000491 0.000031548 -0.000241553 0.000001239 0.000103249 -0.000133504 0.000000006 0.000021492 -0.000037638 0.000010978 0.000178474 -0.000219816 -0.000000198 0.000300779 -0.000101486 -0.000000610 0.000072933 0.000112611 -0.000109331 0.000066438 0.000129061 0.000108636 0.000057174 0.000350791 0.000000297 -0.000280220 -0.000220169 -0.000000070 -0.000053804 -0.000042480 -0.000023661 -0.000051894 -0.000042625 0.000025093 -0.000036883 -0.000019895 -0.000000541 0.000023818 -0.000003277 -0.000000432 0.000012466 0.000023673 0.000000216 0.000003506 -0.000019262 0.000000046 -0.000014678 -0.000018486 0.000032988 -0.000015819 -0.000017182 -0.000031661 -0.000020145 0.000024083 0.000000061 -0.000015674 -0.000011951 0.000000042 -0.000007569 -0.000008153 0.000006089 -0.000007293 -0.000009106 -0.000006120 0.000013724 0.000020648 -0.000000002 274.0711999999998 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,3,8,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s1s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000224421 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H10BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.0711999999998 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,3,8,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s1s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14517.inp" -scrdir="/scratch/" chk=000224421-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 000224421 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 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000498 0.000133 0.015540 0.004499 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.597475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.1451741215 191 443 191 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 27 27 27 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 0 274.0711999999998 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,3,8,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s1s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.229908 0.000000 4.246247 2.483556 0.000000 2.966083 1.349489 2.833891 0.000000 4.736335 1.388606 1.447310 2.369951 0.000000 3.261353 2.437337 4.335463 1.501873 3.728697 0.000000 2.901342 2.846407 1.432075 2.469813 2.458729 3.853374 0.000000 1.962073 2.426299 2.435871 1.444998 2.774451 2.579437 1.392901 0.000000 5.417860 3.772617 1.432031 4.263785 2.487333 5.764417 2.519634 3.769670 0.000000 6.166632 2.422052 2.483502 3.662563 1.430472 4.855896 3.770005 4.204872 2.852756 0.000000 3.829789 3.308613 5.195463 2.531261 4.570506 1.416453 4.703117 3.454829 6.592317 5.605853 0.000000 3.825723 3.310687 5.195589 2.531300 4.572097 1.416457 4.701774 3.452924 6.592531 5.608430 2.446294 0.000000 6.669294 4.231984 2.450268 5.062022 2.843814 6.513759 3.781172 4.884703 1.397249 2.458066 7.311699 7.312858 0.000000 6.987922 3.702128 2.840528 4.819522 2.450640 6.130277 4.271212 5.059606 2.456965 1.397689 6.885837 6.888018 1.432462 0.000000 4.757011 4.573499 6.576543 3.829309 5.897196 2.453460 6.043352 4.733402 7.983811 6.858411 1.412732 2.824575 8.680652 8.183030 0.000000 4.753773 4.574979 6.576637 3.829331 5.898412 2.453460 6.042315 4.732023 7.983982 6.860491 2.824576 1.412728 8.681613 8.184841 2.445504 0.000000 5.159578 5.094278 7.172000 4.339018 6.463865 2.837215 6.615578 5.260336 8.599542 7.410804 2.450057 2.450055 9.294320 8.764881 1.414021 1.414023 0.000000 3.000069 3.941018 2.195351 3.467528 3.461076 4.744883 1.094688 2.168021 2.776218 4.670149 5.535097 5.533066 4.163488 4.940968 6.834388 6.832758 7.401634 0.000000 5.506597 4.665366 2.189055 4.931852 3.478735 6.422029 2.764671 4.145862 1.096356 3.949110 7.237820 7.237323 2.171655 3.455636 8.628897 8.628480 9.249911 2.569908 0.000000 6.734493 2.614269 3.462722 3.961466 2.168647 4.890223 4.625785 4.807655 3.946563 1.094089 5.550874 5.554359 3.463737 2.185302 6.675821 6.678684 7.177887 5.602134 5.042879 0.000000 3.988721 3.369026 4.996779 2.737510 4.446253 2.177748 4.564363 3.489922 6.314050 5.442097 1.095842 3.438742 7.016092 6.638859 2.179213 3.920409 3.443110 5.358703 6.936274 5.450938 0.000000 3.981760 3.372676 4.997029 2.737591 4.449188 2.177765 4.561909 3.486572 6.314466 5.446850 3.438752 1.095845 7.018264 6.642911 3.920412 2.179201 3.443104 5.354973 6.935365 5.457284 4.342940 0.000000 7.579379 5.327060 3.445843 6.139090 3.939107 7.600637 4.678494 5.873251 2.164478 3.441827 8.387906 8.388985 1.095425 2.189635 9.763607 9.764519 10.387828 4.883540 2.504604 4.362894 8.057512 8.059532 0.000000 8.066604 4.584268 3.935746 5.787294 3.445416 7.019926 5.366545 6.127180 3.440598 2.164511 7.731093 7.733744 2.189210 1.095333 8.979612 8.981865 9.548004 6.020526 4.350492 2.527073 7.476882 7.481787 2.508769 0.000000 5.478829 5.388651 7.335034 4.704965 6.663677 3.443774 6.809725 5.544532 8.708651 7.570770 2.175311 3.920288 9.384041 8.874354 1.095724 3.440039 2.180407 7.563752 9.341025 7.356740 2.505598 5.016120 10.450753 9.639631 0.000000 5.473839 5.390881 7.335184 4.704996 6.665587 3.443774 6.808091 5.542443 8.708929 7.574114 3.920288 2.175306 9.385619 8.877317 3.440039 1.095723 2.180408 7.561138 9.340342 7.361350 5.016116 2.505577 10.452265 9.643356 4.348085 0.000000 6.091358 6.163678 8.267704 5.434850 7.540523 3.933055 7.697055 6.332355 9.694905 8.446024 3.443307 3.443303 10.376506 9.812784 2.181004 2.181004 1.095840 8.459184 10.343508 8.154501 4.348804 4.348793 11.470928 10.566582 2.513922 2.513921 0.000000 C15H10BrN 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 0 274.0711999999998 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,7,6,3,8,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27BrN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s3;s1s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5855913 0.2454529 0.1844214 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= 7381 NPrTT= 37773 LenC2= 6693 LenP2D= 22548. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 6.96D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -644.668091015965 -644.718357549399 -0.050266533434 -644.806988267689 -0.088630718290 -644.406224476814 0.400763790874 -644.823776099620 -0.417551622806 -644.866180212873 -0.042404113252 -644.866790349957 -0.000610137084 -644.866882205038 -0.000091855082 -644.866888623315 -0.000006418276 -644.866890082007 -0.000001458693 -644.866890252714 -0.000000170707 -644.866890259393 -0.000000006678 -644.866890259863 -0.000000000470 -644.866890259910 -0.000000000047 -644.866890259927 -0.000000000017 -644.866890260 15 6.326879856996e+02 -3.496367032746e+03 1.216666982665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783115. IVT= 130651 IEndB= 130651 NGot= 402653184 MDV= 234408918 LenX= 234408918 LenY= 234371996 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652719 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171660714. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 9.09D-15 1.19D-09 XBig12= 6.95D+02 1.36D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.09D-15 1.19D-09 XBig12= 1.33D+02 2.56D+00. 81 vectors produced by pass 2 Test12= 9.09D-15 1.19D-09 XBig12= 7.56D-01 1.00D-01. 81 vectors produced by pass 3 Test12= 9.09D-15 1.19D-09 XBig12= 6.35D-04 2.96D-03. 70 vectors produced by pass 4 Test12= 9.09D-15 1.19D-09 XBig12= 1.30D-07 3.12D-05. 13 vectors produced by pass 5 Test12= 9.09D-15 1.19D-09 XBig12= 1.77D-11 4.81D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.19D-09 XBig12= 2.95D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.984 -11.495 165.882 -0.020 0.064 109.202 541.066 -30.027 340.676 -0.055 0.182 210.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1604.700S Sat Dec 2 11:32:10 2017 -14.01136 -9.97423 -9.96621 -9.95413 -9.93973 -9.93929 -9.92509 -9.92462 -9.92319 -9.91921 -9.91786 -9.90748 -9.90746 -9.90702 -9.90673 -9.90658 -0.88383 -0.79137 -0.78087 -0.77326 -0.72943 -0.70791 -0.67812 -0.67472 -0.66875 -0.60058 -0.57768 -0.55798 -0.54630 -0.53800 -0.49098 -0.48101 -0.46419 -0.44623 -0.41981 -0.40941 -0.40770 -0.40064 -0.39165 -0.37931 -0.37436 -0.37295 -0.37055 -0.33141 -0.32571 -0.32420 -0.32215 -0.30590 -0.30494 -0.29669 -0.26684 -0.26051 -0.23363 -0.22535 -0.22498 -0.21775 -0.21314 -0.09788 -0.06273 -0.05195 -0.03944 -0.03876 -0.03148 0.02326 0.04464 0.05028 0.05372 0.08782 0.09397 0.10624 0.11243 0.11959 0.12453 0.13040 0.13309 0.13845 0.14289 0.15562 0.16513 0.17569 0.18488 0.19717 0.20996 0.21178 0.22150 0.22590 0.23235 0.23343 0.25639 0.26293 0.26811 0.28308 0.29457 0.29619 0.30072 0.30241 0.31471 0.32917 0.32995 0.33082 0.34076 0.34407 0.35154 0.35828 0.36276 0.36294 0.36358 0.36865 0.37779 0.38393 0.38528 0.39007 0.39612 0.40490 0.41298 0.41511 0.41877 0.42407 0.42930 0.43195 0.44616 0.45795 0.46233 0.46268 0.47227 0.49395 0.50517 0.51597 0.53311 0.54168 0.56202 0.56485 0.58450 0.60977 0.61032 0.61890 0.62660 0.62893 0.65288 0.66633 0.67552 0.69756 0.72651 0.73785 0.73838 0.74661 0.79855 0.84419 0.85192 0.90239 0.91794 0.91977 0.92626 0.94981 0.95670 0.96839 1.00376 1.03039 1.03501 1.05390 1.08328 1.11583 1.12488 1.15417 1.16026 1.19286 1.22332 1.24864 1.28589 1.31345 1.33031 1.44350 1.48425 1.49952 7.86419 22.25378 22.38592 22.46520 22.53116 22.55252 22.55673 22.56809 22.62043 22.64817 22.66944 22.66982 22.67251 22.73276 22.76191 22.78012 31.54807 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 Br N C C C C C C C C C C C C C C C H H H H H H H H H H 0.027623 0.011338 0.415023 -0.022845 -0.072422 0.323194 -0.227833 -0.287520 -0.387747 -0.320831 -0.353402 -0.353313 -0.245345 -0.218791 -0.222939 -0.222922 -0.236297 0.263109 0.238337 0.267574 0.237123 0.237113 0.233355 0.235248 0.227221 0.227226 0.228725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br N C C C C C C C C C C C C C C C 0.027623 0.011338 0.415023 -0.022845 -0.072422 0.323194 0.035276 -0.287520 -0.149410 -0.053257 -0.116279 -0.116200 -0.011991 0.016457 0.004282 0.004304 -0.007572 0.00000 7.83416648e-01 1.93430504e-01 -1.33343993e-06 2.91983856e+02 -1.14953002e+01 1.65882456e+02 -2.02398833e-02 6.36917466e-02 1.09202146e+02 -44.1037 -0.0005 -0.0004 -0.0004 3.8034 5.4020 8.2410 51.9212 56.3327 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.0576 51.8031 56.3244 80.8589 146.7232 170.0286 219.0732 247.5459 270.5969 279.9365 353.7248 394.4351 424.4512 433.7589 477.5699 535.0484 554.2225 563.9514 581.2176 613.2594 613.5172 688.5252 702.3433 727.0642 755.9118 765.7308 781.5535 797.7123 850.0609 866.0382 873.2241 915.4802 922.0351 927.2915 970.6371 973.2958 988.7128 995.6948 998.5879 1016.1260 1022.4333 1070.1693 1079.5263 1121.7032 1167.7975 1172.6493 1187.6642 1204.1436 1242.9161 1261.2217 1289.5502 1311.2435 1341.3430 1372.4235 1386.4292 1409.0192 1428.8827 1444.3297 1478.4265 1490.4258 1538.9013 1576.6240 1587.2604 1614.4443 1620.8509 3123.9455 3127.1514 3130.4407 3140.5454 3141.5727 3151.3939 3153.3871 3158.3690 3165.4704 3173.4515 3.8782 4.7397 6.9389 5.9784 7.9792 4.6077 7.3059 5.3499 6.2751 6.6710 5.1164 2.8069 4.4069 4.4085 2.9418 5.6539 3.6375 5.7504 5.6988 6.3678 7.8522 6.4781 1.6907 6.3659 2.7524 1.2946 3.0642 3.4564 1.2476 6.0523 1.4293 1.5839 1.5627 4.8434 1.3797 1.3924 6.2563 1.3179 1.3306 2.2383 2.6452 2.6434 1.5996 1.6851 1.1111 1.0528 1.1148 1.7569 2.1631 2.6861 2.6222 1.3530 5.0418 7.3088 2.3013 5.4798 2.2020 3.2350 3.0970 2.9623 7.3442 7.1999 6.0624 6.2694 6.5190 1.0844 1.0867 1.0877 1.0899 1.0926 1.0970 1.0931 1.0954 1.1018 1.0992 0.0044 0.0075 0.0130 0.0230 0.1012 0.0785 0.2066 0.1932 0.2707 0.3080 0.3772 0.2573 0.4678 0.4887 0.3953 0.9536 0.6583 1.0775 1.1343 1.4110 1.7414 1.8094 0.4914 1.9827 0.9266 0.4472 1.1028 1.2959 0.5311 2.6745 0.6421 0.7821 0.7827 2.4538 0.7658 0.7771 3.6034 0.7698 0.7818 1.3616 1.6292 1.7837 1.0983 1.2492 0.8928 0.8529 0.9265 1.5009 1.9689 2.5174 2.5692 1.3706 5.3446 8.1110 2.6063 6.4099 2.6489 3.9762 3.9884 3.8770 10.2475 10.5447 8.9990 9.6276 10.0906 6.2354 6.2614 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