Gaussian 09 GINC-KIMIK2022 CBGUSER 000233577 EM64L-G09RevD.01 19-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 276.0638999999998 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,6,4,3,7,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s4;s1s5s6;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27268.inp" -scrdir="/scratch/" chk=000233577.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 000233577 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 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 1 78.9183361 15.9949146 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 1.0078250 3 0 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 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 3 3 4 4 4 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 5 5 8 9 6 10 11 7 7 18 12 19 13 20 14 21 15 22 16 23 16 24 17 25 17 26 27 28 1.9003 1.2121 1.4898 1.4039 1.4028 1.4723 1.4048 1.4033 1.5028 1.3353 1.102 1.397 1.0929 1.3969 1.0911 1.3966 1.0884 1.3976 1.0904 1.3986 1.0889 1.3996 1.0889 1.3992 1.089 1.3983 1.0892 1.0898 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 6 6 10 2 2 3 4 4 7 1 1 5 3 3 12 3 3 13 4 4 14 4 4 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 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 8 9 9 10 11 11 3 7 7 7 18 18 5 6 6 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28 118.2556 121.7343 119.9978 119.2394 120.7628 119.9882 122.7195 119.9922 117.2882 125.4988 114.6407 119.8596 113.8322 123.5373 122.6044 119.9797 119.4813 120.5387 119.7973 120.4066 119.7959 119.832 120.156 120.0102 119.7939 120.0864 120.1194 119.9359 119.9415 120.1225 120.1285 119.8871 119.984 120.1789 119.866 119.9551 120.2289 119.7552 120.0157 120.1571 119.9393 119.9036 119.9753 119.986 120.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 5 5 9 9 5 5 8 8 10 10 11 11 6 6 11 11 6 6 10 10 2 2 3 3 4 4 18 18 3 3 19 19 3 3 20 20 4 4 21 21 4 4 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 7 2 7 12 19 12 19 13 20 13 20 7 18 7 18 14 21 14 21 15 22 15 22 1 6 1 6 1 5 1 5 16 23 16 23 16 24 16 24 17 25 17 25 17 26 17 26 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14 28 28.1549 -151.9413 -150.5705 29.3332 -179.4285 0.3843 -0.6802 179.1326 179.02 -0.8196 0.3164 -179.5232 -122.8252 56.8208 58.3011 -122.0529 -179.4644 1.0304 -0.5818 179.913 179.064 -0.7146 0.1987 -179.5799 -129.344 48.8562 50.7495 -131.0504 -1.3097 -179.3344 179.0613 1.0365 0.5015 -179.6465 -179.3092 0.5428 0.2244 -179.9988 -179.935 -0.1582 0.5354 -179.559 -179.9586 -0.0531 0.2323 -179.9322 -179.9892 -0.1536 0.0393 179.9761 -179.8124 0.1244 -0.4039 179.6592 179.8194 -0.1174 -0.1059 179.8693 179.9887 -0.0361 -0.2801 179.7447 179.8848 -0.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 7626 NPrTT= 38878 LenC2= 6736 LenP2D= 22407. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 9.49D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00597 0.01403 0.01744 0.01793 0.01977 0.02034 0.02067 0.02076 0.02082 0.02087 0.02099 0.02102 0.02108 0.02109 0.02110 0.02110 0.02112 0.02118 0.02119 0.02120 0.02199 0.02635 0.03083 0.04425 0.14309 0.15439 0.15993 0.16000 0.16000 0.16000 0.16001 0.16007 0.16013 0.16026 0.16053 0.17079 0.21050 0.21978 0.21999 0.22007 0.22053 0.22364 0.23418 0.23537 0.24542 0.24836 0.25375 0.29230 0.32992 0.33495 0.34203 0.34481 0.34639 0.34811 0.34865 0.34913 0.34934 0.34939 0.34960 0.34988 0.36128 0.39193 0.41298 0.41480 0.41556 0.42103 0.44655 0.45319 0.45375 0.45775 0.45852 0.45913 0.46071 0.50065 0.52972 0.64218 0.79432 RFO step: Lambda=-1.84284711D-07. 1 2 3 0.00222312 0.00000225 0.00000000 0.00000132 0.00000010 0.00000010 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 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 3.73009 2.40443 2.83050 2.68521 2.68446 2.76964 2.70372 2.69889 2.85575 2.59217 2.08341 2.66212 2.06928 2.66638 2.06813 2.65932 2.07288 2.66397 2.06262 2.67578 2.06977 2.67346 2.06997 2.67392 2.06965 2.67373 2.07031 2.07082 2.07032 2.05731 2.13871 2.08369 2.02398 2.20255 2.05666 2.09515 2.06004 2.12758 2.37355 1.98173 1.92791 2.02639 2.16904 2.08435 2.10128 2.06876 2.11313 2.09635 2.09598 2.09065 2.12008 2.07554 2.08756 2.10365 2.09608 2.08346 2.09366 2.09404 2.09547 2.09748 2.09091 2.09480 2.09237 2.09302 2.09779 2.10793 2.08403 2.09122 2.09355 2.09546 2.09416 2.08568 2.09902 2.09849 0.50034 -2.67295 -2.55109 0.55881 -3.07963 0.05701 -0.02526 3.11138 3.05774 -0.06230 0.00762 -3.11241 -3.11187 0.03048 0.03071 -3.11013 -3.14087 -0.00173 -0.00018 3.13896 3.14142 0.00314 0.00083 -3.13745 -2.53318 0.52364 0.63950 -2.58686 -0.06253 -3.11198 3.07832 0.02886 0.02138 -3.12506 -3.11514 0.02161 0.01382 -3.12742 3.13392 -0.00732 -0.00087 3.14005 -3.14000 0.00092 -0.00043 -3.14027 3.13787 -0.00197 0.00024 3.13596 -3.13650 -0.00079 -0.01784 3.12962 3.12340 -0.01232 0.00127 3.14153 -3.13965 0.00061 -0.00063 -3.14089 3.13920 -0.00106 0.00003 0.00012 0.00004 0.00007 -0.00001 0.00008 0.00002 -0.00002 -0.00005 -0.00014 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00001 0.00001 0.00003 0.00004 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00004 0.00006 -0.00002 0.00006 -0.00007 0.00001 0.00002 -0.00001 -0.00001 -0.00013 0.00004 0.00008 0.00000 -0.00008 0.00008 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00001 -0.00017 0.00002 0.00001 0.00006 -0.00013 -0.00004 -0.00012 -0.00014 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00009 -0.00004 0.00018 -0.00027 0.00009 0.00004 -0.00009 0.00006 -0.00030 0.00002 0.00028 -0.00034 0.00001 0.00029 0.00003 -0.00009 0.00006 0.00001 0.00000 -0.00001 -0.00007 0.00006 0.00002 -0.00002 -0.00004 0.00006 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00111 -0.00119 -0.00141 -0.00149 -0.00019 -0.00018 0.00011 0.00012 0.00029 0.00029 -0.00002 -0.00002 -0.00164 -0.00110 -0.00203 -0.00149 0.00003 -0.00010 0.00039 0.00026 0.00018 -0.00003 -0.00021 -0.00043 0.00165 0.00121 0.00173 0.00129 -0.00010 0.00040 -0.00062 -0.00013 -0.00011 -0.00008 -0.00012 -0.00009 -0.00007 -0.00010 -0.00007 -0.00010 -0.00026 -0.00015 -0.00013 -0.00002 -0.00008 -0.00012 0.00014 0.00010 0.00002 0.00004 -0.00001 0.00001 0.00007 0.00005 0.00010 0.00008 -0.00004 0.00011 -0.00015 -0.00001 0.00021 0.00006 0.00025 0.00010 0.00029 0.00020 0.00017 0.00017 -0.00001 0.00022 0.00009 0.00001 -0.00008 -0.00013 0.00003 -0.00001 0.00001 0.00007 0.00004 0.00007 0.00005 0.00003 0.00005 0.00010 0.00003 0.00005 0.00003 0.00006 0.00003 0.00008 0.00003 0.00002 0.00003 -0.00017 0.00026 -0.00008 -0.00002 0.00007 -0.00005 0.00008 -0.00013 0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00009 0.00003 0.00004 -0.00009 0.00005 0.00006 0.00002 -0.00009 0.00004 0.00003 -0.00007 0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00052 -0.00058 -0.00065 -0.00071 -0.00004 -0.00016 0.00010 -0.00002 0.00006 0.00028 -0.00007 0.00015 -0.00141 -0.00119 -0.00095 -0.00073 0.00009 0.00017 -0.00032 -0.00024 -0.00019 -0.00010 0.00027 0.00036 0.00000 -0.00059 0.00005 -0.00053 -0.00028 0.00035 -0.00050 0.00014 -0.00011 -0.00010 0.00002 0.00002 0.00004 0.00002 -0.00017 -0.00020 0.00016 0.00005 0.00008 -0.00002 -0.00006 0.00002 -0.00015 -0.00007 0.00008 0.00012 0.00007 0.00012 -0.00005 -0.00009 -0.00002 -0.00007 0.00006 -0.00007 0.00017 0.00004 -0.00011 0.00002 -0.00019 -0.00005 0.00041 0.00021 0.00000 0.00019 -0.00001 0.00028 -0.00004 -0.00003 -0.00020 -0.00027 0.00002 -0.00006 0.00001 0.00003 0.00003 0.00009 0.00003 0.00001 0.00004 0.00008 0.00001 0.00003 0.00001 0.00001 0.00001 0.00007 0.00001 0.00001 0.00002 -0.00020 0.00036 -0.00012 0.00016 -0.00020 0.00004 0.00012 -0.00023 0.00011 -0.00029 0.00002 0.00026 -0.00033 -0.00008 0.00033 0.00007 -0.00018 0.00011 0.00007 0.00002 -0.00009 -0.00003 0.00008 -0.00006 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00163 -0.00177 -0.00207 -0.00220 -0.00023 -0.00034 0.00021 0.00011 0.00034 0.00056 -0.00009 0.00013 -0.00304 -0.00228 -0.00298 -0.00222 0.00012 0.00007 0.00007 0.00001 -0.00001 -0.00013 0.00005 -0.00007 0.00165 0.00063 0.00178 0.00075 -0.00038 0.00075 -0.00112 0.00001 -0.00021 -0.00018 -0.00011 -0.00007 -0.00003 -0.00008 -0.00024 -0.00030 -0.00011 -0.00010 -0.00005 -0.00005 -0.00013 -0.00010 -0.00001 0.00002 0.00009 0.00016 0.00006 0.00013 0.00003 -0.00004 0.00008 0.00001 0.00002 0.00004 0.00002 0.00003 0.00010 0.00008 0.00006 0.00005 3.73051 2.40464 2.83050 2.68540 2.68446 2.76992 2.70368 2.69886 2.85555 2.59190 2.08342 2.66206 2.06928 2.66641 2.06816 2.65941 2.07291 2.66398 2.06266 2.67587 2.06978 2.67349 2.06998 2.67393 2.06967 2.67380 2.07033 2.07083 2.07033 2.05711 2.13906 2.08357 2.02414 2.20234 2.05670 2.09527 2.05981 2.12769 2.37326 1.98175 1.92817 2.02606 2.16896 2.08468 2.10135 2.06858 2.11325 2.09643 2.09600 2.09056 2.12005 2.07563 2.08751 2.10366 2.09602 2.08350 2.09367 2.09403 2.09547 2.09749 2.09088 2.09481 2.09237 2.09302 2.09779 2.10792 2.08407 2.09120 2.09351 2.09549 2.09417 2.08567 2.09903 2.09848 0.49871 -2.67472 -2.55315 0.55660 -3.07986 0.05668 -0.02505 3.11148 3.05808 -0.06174 0.00753 -3.11229 -3.11491 0.02820 0.02772 -3.11235 -3.14075 -0.00166 -0.00011 3.13898 3.14141 0.00301 0.00088 -3.13752 -2.53153 0.52427 0.64128 -2.58611 -0.06291 -3.11124 3.07720 0.02887 0.02116 -3.12524 -3.11524 0.02154 0.01379 -3.12750 3.13368 -0.00762 -0.00098 3.13995 -3.14005 0.00088 -0.00057 -3.14037 3.13786 -0.00195 0.00034 3.13612 -3.13644 -0.00066 -0.01782 3.12958 3.12348 -0.01231 0.00130 3.14157 -3.13963 0.00064 -0.00054 -3.14081 3.13926 -0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000029 0.008167 0.002223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.464158e-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 3 3 3 4 4 4 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 5 5 8 9 6 10 11 7 7 18 12 19 13 20 14 21 15 22 16 23 16 24 17 25 17 26 27 28 1.9739 1.2724 1.4978 1.421 1.4206 1.4656 1.4307 1.4282 1.5112 1.3717 1.1025 1.4087 1.095 1.411 1.0944 1.4073 1.0969 1.4097 1.0915 1.416 1.0953 1.4147 1.0954 1.415 1.0952 1.4149 1.0956 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 6 6 10 2 2 3 4 4 7 1 1 5 3 3 12 3 3 13 4 4 14 4 4 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 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 8 9 9 10 11 11 3 7 7 7 18 18 5 6 6 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28 117.8754 122.5389 119.3865 115.9655 126.1966 117.8379 120.0432 118.0317 121.9012 135.9943 113.5449 110.4608 116.1035 124.277 119.4246 120.3947 118.5311 121.0736 120.1122 120.0907 119.7856 121.4715 118.9198 119.6085 120.5301 120.0963 119.3733 119.9581 119.9799 120.0615 120.1768 119.8002 120.023 119.8841 119.9213 120.1946 120.7758 119.4059 119.8182 119.9515 120.0613 119.9864 119.5006 120.265 120.2344 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 9 9 5 5 9 9 5 5 8 8 10 10 11 11 6 6 11 11 6 6 10 10 2 2 3 3 4 4 18 18 3 3 19 19 3 3 20 20 4 4 21 21 4 4 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 2 7 2 7 12 19 12 19 13 20 13 20 7 18 7 18 14 21 14 21 15 22 15 22 1 6 1 6 1 5 1 5 16 23 16 23 16 24 16 24 17 25 17 25 17 26 17 26 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14 28.6674 -153.1488 -146.1664 32.0173 -176.4497 3.2666 -1.4476 178.2687 175.1954 -3.5694 0.4366 -178.3281 -178.2971 1.7465 1.7593 -178.1971 -179.9589 -0.0991 -0.0103 179.8494 179.9902 0.18 0.0475 -179.7626 -145.1407 30.0026 36.6405 -148.2162 -3.5826 -178.3035 176.3746 1.6537 1.2247 -179.0528 -178.4842 1.2383 0.7919 -179.1881 179.5604 -0.4195 -0.05 179.9117 -179.9088 0.0529 -0.0248 -179.9243 179.7867 -0.1128 0.0139 179.6772 -179.7084 -0.045 -1.0222 179.3142 178.9577 -0.7059 0.073 179.9965 -179.8885 0.035 -0.0363 -179.9598 179.8629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.0638999999998 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,6,4,3,7,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s4;s1s5s6;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.835655 0.000000 3.253714 2.375093 0.000000 3.263147 4.397735 4.944923 0.000000 2.859642 1.212113 1.489840 3.882610 0.000000 2.863245 2.968598 3.662786 1.472318 2.490827 0.000000 1.900315 2.355606 2.555602 2.496819 1.502828 1.335326 0.000000 4.308298 2.870463 1.403918 6.245193 2.484144 4.914540 3.783293 0.000000 3.342699 3.590752 1.402776 5.005142 2.527035 3.957159 2.989292 2.430642 0.000000 4.318669 5.413298 5.744445 1.404783 4.854556 2.482275 3.568886 7.111276 5.540414 0.000000 3.341890 5.044786 5.704820 1.403329 4.594950 2.500133 3.170571 6.909387 5.872648 2.431752 0.000000 5.196381 4.249004 2.425400 7.351799 3.773997 6.087612 4.942041 1.396977 2.803361 8.108790 8.045566 0.000000 4.433323 4.761974 2.422097 6.334369 3.800541 5.345184 4.365148 2.798856 1.396883 6.775486 7.177924 2.425216 0.000000 5.199351 6.728161 7.034022 2.424051 6.162345 3.765175 4.791167 8.407450 6.753664 1.396641 2.800997 9.376199 7.930201 0.000000 4.429559 6.436888 7.004785 2.423172 5.962467 3.777245 4.505543 8.240901 7.031703 2.799927 1.397621 9.325361 8.279924 2.422388 0.000000 5.247536 5.025849 2.796481 7.389037 4.285760 6.265483 5.175175 2.420273 2.423365 7.963098 8.161410 1.398617 1.399569 9.165395 9.341876 0.000000 5.247989 7.166241 7.585308 2.798890 6.632387 4.271048 5.172532 8.909937 7.416829 2.423468 2.424089 9.927333 8.616225 1.399222 1.398258 9.796225 0.000000 3.880333 2.832263 3.941274 2.176002 2.711640 1.101982 2.112514 5.094707 4.350066 2.831188 3.280167 6.302431 5.716147 4.156787 4.472324 6.562623 4.825120 0.000000 4.729387 2.604952 2.162359 6.533992 2.671597 5.154675 4.079991 1.092945 3.417419 7.515888 7.099816 2.167415 3.891714 8.821166 8.472949 3.414784 9.246427 5.239233 0.000000 3.048778 3.895287 2.169695 4.249178 2.758027 3.408274 2.681490 3.422171 1.091087 4.618694 5.198148 3.894435 2.157884 5.782041 6.256993 3.410562 6.508429 3.887797 4.320913 0.000000 4.745165 5.370193 5.567872 2.166651 4.812058 2.692823 3.747070 6.934132 5.258641 1.088449 3.418957 7.858878 6.430308 2.157769 3.888374 7.641129 3.409473 2.756368 7.402446 4.318312 0.000000 3.040841 4.688287 5.496228 2.166221 4.335805 2.722130 3.046070 6.562294 5.866579 3.420541 1.090407 7.743935 7.166774 3.891402 2.161435 8.006403 3.412331 3.530324 6.632651 5.364985 4.321098 0.000000 6.114935 4.930023 3.412388 8.340152 4.641032 7.043936 5.889298 2.157743 3.892298 9.144079 8.984717 1.088937 3.412356 10.420605 10.285039 2.161147 10.941253 7.214295 2.495847 4.983370 8.902519 8.610516 0.000000 4.934220 5.704353 3.409259 6.695901 4.680972 5.878241 5.015845 3.887743 2.157043 6.954703 7.568253 3.411227 1.088893 8.008713 8.549976 2.160492 8.748209 6.288659 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76803 -10.00056 -9.96050 -9.93008 -9.92398 -9.92190 -9.91840 -9.91777 -9.91493 -9.91491 -9.91405 -9.91146 -9.91037 -9.91035 -9.90979 -9.90915 -0.99360 -0.80750 -0.79704 -0.78390 -0.72227 -0.70677 -0.69140 -0.68652 -0.67290 -0.60867 -0.56922 -0.55892 -0.55542 -0.52963 -0.49851 -0.47361 -0.46835 -0.44042 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6.626858 5.015558 2.499028 8.533456 7.063692 4.349222 0.000000 7.030880 6.951280 8.362551 3.464038 7.025842 4.627828 5.974263 9.501619 8.691943 2.171964 3.928257 10.767461 10.059107 1.095213 3.439916 11.020371 2.181848 4.606588 9.478379 8.015429 2.495517 5.019635 11.656896 10.472446 0.000000 5.093451 7.503608 7.908704 3.452269 6.916539 4.742981 5.413476 9.200106 7.861221 3.908452 2.168907 10.273345 9.101326 3.437720 1.095562 10.231190 2.178004 5.603053 9.451883 7.021015 5.005370 2.483006 11.258548 9.301504 4.346674 0.000000 6.366956 6.112619 3.930696 8.901069 5.425414 7.616717 6.407000 3.438670 3.441209 9.959325 9.360383 2.181815 2.179905 11.244372 10.717709 1.095828 11.594603 7.738180 4.354031 4.342237 9.868588 8.788483 2.513546 2.510522 12.069576 11.190849 0.000000 6.881860 8.149689 9.097306 3.954781 7.888433 5.415825 6.524725 10.357737 9.208098 3.437010 3.446793 11.549904 10.534561 2.182892 2.182476 11.631929 1.095564 5.879384 10.473258 8.388326 4.341332 4.338460 12.510459 10.804498 2.517967 2.511309 12.645180 0.000000 0.8699244 0.1814075 0.1619034 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= 192 192 192 192 192 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 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= 7626 NPrTT= 38878 LenC2= 6636 LenP2D= 21993. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 9.35D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -665.612681376787 -665.590971854316 0.021709522471 -665.766131760516 -0.175159906200 -665.847386693128 -0.081254932612 -665.880050345362 -0.032663652234 -665.882699960693 -0.002649615332 -665.883109056571 -0.000409095878 -665.883155610287 -0.000046553716 -665.883161271639 -0.000005661352 -665.883161777341 -0.000000505701 -665.883161816326 -0.000000038985 -665.883161821181 -0.000000004855 -665.883161821416 -0.000000000235 -665.883161821498 -0.000000000082 -665.883161821495 0.000000000002 -665.883161821 15 6.544704523821e+02 -3.544072391735e+03 1.223513935638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.21229016e-02 3.44923298e-01 -1.00209892e+00 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 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 1 -0.000978564 -0.019905514 -0.017272319 0.004431342 0.006517239 0.078334022 -0.003375524 -0.002269120 0.006047072 0.007203349 0.003093684 0.004458285 -0.003033422 -0.004408739 -0.067301961 -0.022177403 0.012562946 0.005664715 0.017615134 0.003494186 0.009115293 0.004162661 -0.002210332 0.009147402 -0.006648955 0.003060376 -0.005820857 -0.000191137 0.005785129 0.000804515 0.000751455 -0.007905693 0.002500896 0.007719237 -0.003114607 0.006323707 -0.001758263 0.004436375 -0.009006831 -0.004707147 0.008338817 -0.005343727 -0.004054485 -0.009707952 0.001288392 0.009104858 0.001225342 -0.007105267 -0.009729591 -0.000897157 -0.004704038 0.007056107 -0.001080401 -0.001383637 -0.001265242 -0.000466467 0.001601236 -0.002590433 0.000615482 -0.000558685 0.002867162 0.004315186 0.000240095 0.001189970 -0.001498301 0.001723574 0.003934364 -0.001312448 0.001404928 -0.000200871 0.001851823 -0.004051678 -0.002031291 0.003496433 -0.002256626 -0.002193715 -0.003786120 0.000455333 0.003315596 0.000295434 -0.002417282 -0.004415194 -0.000525603 -0.001886556 0.078334022 0.012857827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.899576817053 -665.899873723267 -0.000296906214 -665.899871113486 0.000002609781 -665.899874847697 -0.000003734210 -665.899875150717 -0.000000303020 -665.899875210689 -0.000000059973 -665.899875211704 -0.000000001015 -665.899875211930 -0.000000000226 -665.899875212005 -0.000000000075 -665.899875212 9 6.535886478104e+02 -3.498189040234e+03 1.201096085174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762505 -10.002628 -9.970412 -9.936966 -9.936779 -9.927799 -9.922457 -9.921774 -9.921411 -9.921238 -9.919784 -9.919289 -9.918257 -9.917952 -9.917170 -9.916848 -0.957083 -0.797312 -0.789559 -0.774953 -0.722965 -0.701163 -0.688432 -0.686680 -0.676020 -0.606981 -0.571551 -0.559872 -0.555280 -0.529924 -0.495856 -0.471096 -0.460252 -0.440520 -0.428152 -0.415000 -0.410602 -0.399248 -0.392317 -0.387286 -0.384802 -0.376427 -0.360929 -0.347705 -0.341485 -0.328684 -0.324762 -0.320445 -0.313239 -0.310792 -0.298014 -0.264998 -0.263451 -0.240152 -0.239755 -0.236398 -0.219104 -0.207544 -0.117066 -0.075206 -0.054534 -0.050134 -0.047129 -0.019785 0.019107 0.042049 0.044606 0.051148 0.092546 0.094139 0.095038 0.103838 0.117595 0.123562 0.125797 0.129306 0.133988 0.145473 0.157360 0.158418 0.169669 0.174436 0.200244 0.201138 0.208557 0.211670 0.223580 0.240810 0.248910 0.251143 0.256921 0.267904 0.268875 0.280680 0.284814 0.292500 0.302141 0.307274 0.312241 0.322936 0.333019 0.333931 0.345711 0.351741 0.354007 0.358247 0.364661 0.367691 0.369832 0.374579 0.381195 0.383944 0.390110 0.392696 0.397466 0.401332 0.409928 0.410422 0.420421 0.423144 0.434588 0.440438 0.446379 0.456222 0.468097 0.478894 0.489299 0.496434 0.510423 0.518326 0.531015 0.550199 0.558774 0.580305 0.586859 0.597041 0.615075 0.616513 0.630720 0.647077 0.653529 0.658555 0.687619 0.708447 0.721970 0.726725 0.770032 0.794824 0.841601 0.884701 0.892027 0.900513 0.910600 0.920778 0.944276 0.958405 0.962861 0.976352 1.017522 1.026485 1.039831 1.048541 1.088283 1.108593 1.122649 1.126530 1.162464 1.181564 1.238159 1.250803 1.299738 1.320507 1.374428 1.468768 1.477523 1.644905 8.576716 22.248877 22.382036 22.467400 22.509132 22.542730 22.544376 22.564328 22.594208 22.638535 22.653396 22.673683 22.673836 22.749116 22.763947 22.766433 41.531675 29.117090 15.955519 15.955762 15.955381 15.953232 15.953697 15.955969 15.954440 15.954452 15.956087 15.955585 15.955421 15.954305 15.955728 15.954801 15.955472 2.595384 1.417547 1.494567 1.076433 1.337994 1.616989 1.607986 1.610438 1.568802 1.633594 1.526055 1.431303 1.480091 1.493717 1.191864 1.111918 1.177292 1.363640 1.388820 1.381595 1.448050 1.276973 1.332083 1.217230 1.192667 1.846048 1.331271 0.988365 1.326553 1.135716 1.415854 1.470832 1.324669 1.337987 1.223514 0.923970 0.938350 1.136422 1.394733 1.156211 1.527108 1.900748 1.689517 1.491902 1.455428 1.375270 1.391451 1.585186 1.685112 0.431740 0.323158 0.332685 1.690877 1.499681 1.321366 1.295595 1.325292 1.158913 1.124574 1.193720 1.204318 1.210310 1.347782 1.483758 1.475781 1.615959 1.034037 1.361473 1.136762 1.110887 1.217255 1.197551 1.388643 1.301682 1.251700 1.380421 1.442351 1.358344 1.296352 1.388201 1.496233 1.662227 1.566381 1.326657 1.748913 1.635041 1.750007 1.737223 1.642902 1.456488 1.519314 1.496996 1.701411 1.624186 1.511844 1.603261 1.852264 1.855466 1.782122 1.765565 1.822357 1.651955 1.976646 2.064851 1.953144 1.681877 1.772498 1.772681 1.696762 2.098870 1.732534 1.806477 1.963584 2.236254 1.935925 2.206745 2.530665 1.992473 2.007314 2.036685 3.027422 3.338492 2.099472 1.934703 1.781780 2.184665 2.373068 2.458566 2.879833 2.460034 2.273670 2.540923 2.360638 2.811764 2.878498 2.931807 2.829303 2.873741 2.775719 2.978900 2.793589 2.915593 2.877355 2.999844 3.031689 3.109146 2.887084 2.768108 2.729563 2.754473 2.534305 2.635522 2.710549 2.677038 2.690944 2.696231 2.812025 2.884679 2.889489 5.159331 3.689655 57.409407 57.406611 57.405356 57.409732 57.405131 57.405797 57.405470 57.398083 57.394768 57.386922 57.396422 57.396308 57.382736 57.380711 57.380015 105.844722 6.535886478104D+02 PT2815.800S 2017-12-19T11:39:57.000+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 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 H 0.067287 -0.154069 0.325536 0.368157 0.087851 -0.275705 -0.283336 -0.371087 -0.339995 -0.389915 -0.381013 -0.232938 -0.232163 -0.227415 -0.224358 -0.230208 -0.237881 0.270347 0.267656 0.268763 0.245849 0.267468 0.237229 0.235248 0.232781 0.233955 0.236897 0.235059 0.00000 -9.92780 -9.92246 -9.92177 -9.92141 -9.92124 -9.91978 -9.91929 -9.91826 -9.91795 -9.91717 -9.91685 -0.95708 -0.79731 -0.78956 -0.77495 -0.72296 -0.70116 -0.68843 -0.68668 -0.67602 -0.60698 -0.57155 -0.55987 -0.55528 -0.52992 -0.49586 -0.47110 -0.46025 -0.44052 -0.42815 -0.41500 -0.41060 -0.39925 -0.39232 -0.38729 -0.38480 -0.37643 -0.36093 -0.34770 -0.34148 -0.32868 -0.32476 -0.32044 -0.31324 -0.31079 -0.29801 -0.26500 -0.26345 -0.24015 -0.23976 -0.23640 -0.21910 -0.20754 -0.11707 -0.07521 -0.05453 -0.05013 -0.04713 -0.01979 0.01911 0.04205 0.04461 0.05115 0.09255 0.09414 0.09504 0.10384 0.11759 0.12356 0.12580 0.12931 0.13399 0.14547 0.15736 0.15842 0.16967 0.17444 0.20024 0.20114 0.20856 0.21167 0.22358 0.24081 0.24891 0.25114 0.25692 0.26790 0.26887 0.28068 0.28481 0.29250 0.30214 0.30727 0.31224 0.32294 0.33302 0.33393 0.34571 0.35174 0.35401 0.35825 0.36466 0.36769 0.36983 0.37458 0.38120 0.38394 0.39011 0.39270 0.39747 0.40133 0.40993 0.41042 0.42042 0.42314 0.43459 0.44044 0.44638 0.45622 0.46810 0.47889 0.48930 0.49643 0.51042 0.51833 0.53102 0.55020 0.55877 0.58030 0.58686 0.59704 0.61507 0.61651 0.63072 0.64708 0.65353 0.65856 0.68762 0.70845 0.72197 0.72673 0.77003 0.79482 0.84160 0.88470 0.89203 0.90051 0.91060 0.92078 0.94428 0.95840 0.96286 0.97635 1.01752 1.02649 1.03983 1.04854 1.08828 1.10859 1.12265 1.12653 1.16246 1.18156 1.23816 1.25080 1.29974 1.32051 1.37443 1.46877 1.47752 1.64490 8.57672 22.24888 22.38204 22.46740 22.50913 22.54273 22.54438 22.56433 22.59421 22.63854 22.65340 22.67368 22.67384 22.74912 22.76395 22.76643 41.53168 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 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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|28 H 1S|2S 1.21527 0.79057 1.37571 0.98981 1.29266 0.52896 0.24140 0.50155 0.01186 0.01436 0.02318 1.13256 0.85912 0.97731 0.87774 1.32750 1.01172 1.01700 0.44535 0.30713 0.26109 1.17436 0.81390 0.75310 0.45564 0.89867 0.79238 0.91473 -0.10186 0.22365 -0.23573 1.17437 0.81392 0.75668 0.42586 0.89524 0.89858 0.80646 -0.12476 -0.24364 0.11840 1.17461 0.81373 0.78912 0.37926 0.92634 0.74454 0.79864 0.06887 0.10308 0.09167 1.17440 0.81388 0.75741 0.55654 0.91692 0.91296 0.77160 -0.04474 0.12834 0.17682 1.17458 0.81373 0.73874 0.74820 0.93254 0.75074 0.82271 0.13430 -0.02430 0.24747 1.17441 0.81401 0.75631 0.55741 0.91429 0.73619 0.95181 0.03277 0.21579 0.20217 1.17441 0.81396 0.75629 0.55967 0.94280 0.74108 0.91803 0.13454 0.23050 0.07579 1.17442 0.81400 0.75575 0.55706 0.92236 0.89754 0.78055 0.07514 0.17472 0.23364 1.17440 0.81394 0.75533 0.56488 0.93020 0.90300 0.77157 0.12114 0.12187 0.20116 1.17441 0.81414 0.75464 0.53251 0.93416 0.75574 0.91719 0.10103 0.24154 0.00783 1.17441 0.81414 0.75552 0.52355 0.91036 0.75757 0.93889 -0.03797 0.24252 0.15233 1.17440 0.81413 0.75384 0.53826 0.92326 0.90117 0.78442 0.05950 0.09717 0.19554 1.17441 0.81411 0.75625 0.52452 0.91349 0.90544 0.78627 -0.00478 0.14050 0.22831 1.17445 0.81414 0.75894 0.53450 0.93801 0.73920 0.91510 0.11702 0.23481 0.00008 1.17444 0.81414 0.75820 0.53541 0.93828 0.88333 0.77259 0.14405 0.01967 0.19535 0.50536 0.24098 0.51154 0.22076 0.51529 0.22004 0.51550 0.24952 0.51195 0.25089 0.51536 0.25137 0.51534 0.25287 0.51557 0.25120 0.51545 0.25266 0.51539 0.25140 0.51528 0.25046 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 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 H 0.014654 -0.216532 0.311166 0.478893 0.110140 -0.164114 -0.338706 -0.355164 -0.347060 -0.385168 -0.357497 -0.233191 -0.231322 -0.241707 -0.238523 -0.226249 -0.235451 0.253656 0.267700 0.264671 0.234987 0.237155 0.233276 0.231791 0.233230 0.231893 0.233213 0.234260 0.00000 -3.26235424e-01 -7.63991597e-02 -8.97445065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8292 -0.1942 -2.2811 2.4349 -78.6034 -108.4170 -109.8116 -3.1998 -1.7064 1.1757 20.3406 -9.4730 -10.8676 -3.1998 -1.7064 1.1757 -2.5573 -50.0693 -37.2132 -36.7942 -3.1796 -20.0191 24.2879 -24.9226 -10.5613 -15.7133 -5987.4790 -746.1968 -630.8854 -46.9711 75.0968 -52.5516 -126.5276 -16.6440 -163.8751 -1343.7916 -1277.0593 -252.4372 31.8816 -7.8333 -2.5302 0 -665.8998752 9.292E-9 4.424E-5 15.1227653,-7.0429443,-8.079821,-2.3789964,-1.2686551,0.8741319 C01 [X(C15H11Br1O1)] -0.3262354 -0.0763992 -0.8974451 @ -0.000020314 -0.000034996 -0.000006092 -0.000022853 0.000066031 0.000096590 -0.000079814 0.000012010 -0.000119858 -0.000078842 -0.000044534 -0.000025296 -0.000015583 -0.000117065 -0.000046987 0.000223826 -0.000017808 -0.000016380 -0.000087803 0.000144664 0.000030814 0.000083269 0.000000913 0.000033534 0.000024604 -0.000024449 0.000055370 0.000018924 -0.000006990 0.000005086 0.000010285 0.000023151 0.000018404 -0.000020645 0.000004873 0.000030743 0.000007758 0.000000502 -0.000019799 -0.000022093 0.000013891 0.000000296 0.000019364 -0.000021346 -0.000007259 0.000020681 -0.000000868 -0.000032076 -0.000025832 0.000007491 0.000005548 -0.000019237 0.000002688 0.000013406 -0.000011999 0.000005325 0.000000618 -0.000010612 0.000004624 -0.000019515 -0.000003602 0.000014475 0.000006823 0.000024979 -0.000019411 0.000000769 0.000003877 0.000006060 0.000004699 -0.000005955 -0.000007559 -0.000007903 -0.000004243 0.000004375 0.000003168 -0.000005875 -0.000006839 0.000001285 0.000004595 -0.000006061 -0.000003678 -0.000006861 -0.000003148 -0.000002311 276.0638999999998 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,6,4,3,7,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s4;s1s5s6;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000233577 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H11BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.0638999999998 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,6,4,3,7,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s4;s1s5s6;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27990.inp" -scrdir="/scratch/" chk=000233577-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 000233577 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 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 1 78.9183361 15.9949146 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 1.0078250 3 0 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 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| 0.000277 0.000053 0.082026 0.026392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.591595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.6043877250 193 447 193 58 58 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 0 276.0638999999998 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,6,4,3,7,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s4;s1s5s6;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066544 0.000000 3.346410 2.402232 0.000000 3.591174 4.269317 5.190384 0.000000 2.967299 1.272369 1.497834 3.935332 0.000000 2.971131 2.847830 3.806268 1.465628 2.490403 0.000000 1.973880 2.389545 2.630510 2.630923 1.511200 1.371717 0.000000 4.504072 2.863339 1.420954 6.415335 2.500569 4.984563 3.855583 0.000000 3.360960 3.639011 1.420556 5.495338 2.559376 4.289559 3.137108 2.453178 0.000000 5.005604 4.909547 6.210489 1.430744 4.875113 2.455870 3.806792 7.363847 6.587068 0.000000 3.440055 5.346890 5.864169 1.428194 4.785337 2.580721 3.301889 7.142247 5.968647 2.448503 0.000000 5.406416 4.243556 2.455448 7.640100 3.804314 6.238897 5.055839 1.408734 2.831033 8.628297 8.278892 0.000000 4.510062 4.797670 2.453578 6.887844 3.842487 5.699755 4.534932 2.825771 1.410988 7.975165 7.296178 2.450857 0.000000 5.988584 6.305480 7.547129 2.475824 6.238389 3.770936 5.069684 8.733832 7.832538 1.407254 2.833054 9.983732 9.206019 0.000000 4.756480 6.648949 7.263465 2.464255 6.166105 3.847723 4.699006 8.547007 7.318985 2.812893 1.409713 9.683094 8.624036 2.444538 0.000000 5.410270 5.044084 2.834876 7.845425 4.329803 6.540273 5.332321 2.445745 2.449326 8.898379 8.347818 1.415963 1.414735 10.196168 9.719297 0.000000 5.890587 7.066062 8.010636 2.859225 6.793229 4.320591 5.437709 9.264782 8.157420 2.442698 2.455675 10.463784 9.500362 1.414977 1.414880 10.571215 0.000000 3.914091 2.404538 3.908068 2.157429 2.515760 1.102491 2.038234 4.926940 4.571838 2.547649 3.498296 6.225637 5.945890 3.954759 4.619234 6.658205 4.810421 0.000000 4.949428 2.568953 2.168994 6.536241 2.669724 5.093174 4.098476 1.095014 3.437023 7.382701 7.360792 2.185397 3.920398 8.766438 8.747044 3.445679 9.381167 4.899139 0.000000 2.957387 3.963112 2.185093 4.862880 2.793643 3.846171 2.846374 3.447275 1.094407 5.975037 5.222268 3.925350 2.173198 7.131629 6.512320 3.439121 7.368878 4.277927 4.341397 0.000000 5.504652 4.533991 6.110615 2.183610 4.743949 2.627338 3.978406 7.154497 6.612720 1.096920 3.442231 8.439316 7.982211 2.170009 3.909811 8.805294 3.435046 2.234574 7.086606 6.114968 0.000000 2.633411 5.363202 5.493608 2.189632 4.602687 2.851054 3.098582 6.768030 5.494697 3.445398 1.091493 7.817041 6.752913 3.924424 2.165202 7.812317 3.437858 3.916491 7.069974 4.757092 4.354790 0.000000 6.360389 4.915454 3.447192 8.577623 4.673582 7.153338 5.995329 2.173975 3.926303 9.527676 9.250463 1.095274 3.443702 10.900264 10.658773 2.181359 11.419764 7.069679 2.521322 5.020623 9.283255 8.795262 0.000000 4.973654 5.747715 3.444988 7.361268 4.728601 6.304570 5.205054 3.921054 2.174158 8.456694 7.644857 3.443683 1.095380 9.608256 8.901758 2.179927 9.812916 6.626858 5.015558 2.499029 8.533456 7.063692 4.349222 0.000000 7.030880 6.951279 8.362551 3.464038 7.025842 4.627828 5.974263 9.501618 8.691943 2.171964 3.928257 10.767460 10.059107 1.095213 3.439917 11.020371 2.181849 4.606588 9.478378 8.015428 2.495516 5.019635 11.656895 10.472446 0.000000 5.093450 7.503608 7.908704 3.452269 6.916539 4.742981 5.413476 9.200105 7.861221 3.908453 2.168907 10.273345 9.101326 3.437720 1.095562 10.231190 2.178004 5.603053 9.451882 7.021014 5.005370 2.483006 11.258548 9.301505 4.346674 0.000000 6.366957 6.112619 3.930696 8.901069 5.425414 7.616717 6.407000 3.438670 3.441210 9.959325 9.360383 2.181815 2.179905 11.244372 10.717709 1.095828 11.594604 7.738180 4.354032 4.342237 9.868589 8.788482 2.513546 2.510522 12.069576 11.190849 0.000000 6.881860 8.149690 9.097307 3.954782 7.888434 5.415826 6.524725 10.357738 9.208098 3.437010 3.446794 11.549904 10.534561 2.182892 2.182477 11.631930 1.095564 5.879385 10.473258 8.388326 4.341332 4.338461 12.510460 10.804499 2.517967 2.511310 12.645180 0.000000 C15H11BrO 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 0 276.0638999999998 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,6,4,3,7,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s4;s1s5s6;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8699244 0.1814075 0.1619034 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= 7626 NPrTT= 38878 LenC2= 6636 LenP2D= 21993. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 9.35D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -665.640606456584 -665.329380312485 0.311226144099 -665.675677332086 -0.346297019601 -665.861710825424 -0.186033493338 -665.879307560998 -0.017596735574 -665.898944727303 -0.019637166305 -665.899753262840 -0.000808535537 -665.899841780946 -0.000088518106 -665.899860802461 -0.000019021515 -665.899862771495 -0.000001969034 -665.899862894925 -0.000000123430 -665.899862915277 -0.000000020352 -665.899862917606 -0.000000002329 -665.899862917811 -0.000000000205 -665.899862917849 -0.000000000038 -665.899862917872 -0.000000000023 -665.899862918 16 6.535888135308e+02 -3.498189350460e+03 1.201096286286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030861. IVT= 132985 IEndB= 132985 NGot= 939524096 MDV= 764143831 LenX= 764143831 LenY= 764106141 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= 18721 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= 939523619 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178906400. 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= 18721 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= 9.00D-15 1.15D-09 XBig12= 9.83D+02 1.90D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.00D-15 1.15D-09 XBig12= 1.55D+02 3.18D+00. 84 vectors produced by pass 2 Test12= 9.00D-15 1.15D-09 XBig12= 8.97D-01 8.81D-02. 84 vectors produced by pass 3 Test12= 9.00D-15 1.15D-09 XBig12= 5.51D-04 1.81D-03. 70 vectors produced by pass 4 Test12= 9.00D-15 1.15D-09 XBig12= 8.00D-08 2.47D-05. 13 vectors produced by pass 5 Test12= 9.00D-15 1.15D-09 XBig12= 8.35D-12 2.47D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.15D-09 XBig12= 1.54D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.951 9.368 166.612 11.893 -13.452 101.474 598.572 23.856 378.245 39.474 -51.038 189.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1563.400S 2017-12-19T11:46:42.000+01:00 -18.76250 -10.00263 -9.97040 -9.93696 -9.93677 -9.92780 -9.92245 -9.92177 -9.92141 -9.92124 -9.91978 -9.91929 -9.91826 -9.91796 -9.91717 -9.91685 -0.95708 -0.79730 -0.78956 -0.77494 -0.72296 -0.70117 -0.68843 -0.68668 -0.67602 -0.60698 -0.57155 -0.55987 -0.55528 -0.52992 -0.49585 -0.47109 -0.46025 -0.44052 -0.42815 -0.41500 -0.41060 -0.39925 -0.39232 -0.38728 -0.38481 -0.37642 -0.36093 -0.34770 -0.34148 -0.32868 -0.32476 -0.32044 -0.31324 -0.31079 -0.29801 -0.26499 -0.26343 -0.24015 -0.23976 -0.23640 -0.21910 -0.20754 -0.11706 -0.07520 -0.05453 -0.05014 -0.04713 -0.01978 0.01911 0.04204 0.04454 0.05106 0.09254 0.09414 0.09504 0.10384 0.11758 0.12356 0.12579 0.12930 0.13398 0.14547 0.15736 0.15842 0.16967 0.17443 0.20023 0.20114 0.20855 0.21165 0.22358 0.24080 0.24891 0.25116 0.25691 0.26789 0.26888 0.28068 0.28483 0.29254 0.30211 0.30729 0.31221 0.32292 0.33302 0.33394 0.34573 0.35173 0.35401 0.35827 0.36467 0.36771 0.36981 0.37459 0.38121 0.38396 0.39013 0.39271 0.39747 0.40136 0.40995 0.41047 0.42043 0.42314 0.43460 0.44046 0.44639 0.45624 0.46810 0.47890 0.48930 0.49644 0.51044 0.51832 0.53102 0.55025 0.55880 0.58032 0.58689 0.59704 0.61509 0.61652 0.63072 0.64711 0.65359 0.65857 0.68763 0.70844 0.72199 0.72673 0.77002 0.79482 0.84159 0.88470 0.89200 0.90051 0.91059 0.92079 0.94427 0.95840 0.96283 0.97635 1.01751 1.02652 1.03984 1.04857 1.08830 1.10859 1.12266 1.12653 1.16246 1.18158 1.23815 1.25081 1.29973 1.32051 1.37443 1.46879 1.47754 1.64492 8.57673 22.24888 22.38204 22.46741 22.50913 22.54273 22.54438 22.56433 22.59421 22.63854 22.65340 22.67368 22.67384 22.74913 22.76395 22.76644 41.53168 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 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 H 0.014697 -0.216526 0.311169 0.478843 0.110177 -0.164004 -0.338807 -0.355202 -0.347050 -0.385206 -0.357475 -0.233215 -0.231357 -0.241688 -0.238563 -0.226222 -0.235419 0.253647 0.267741 0.264648 0.234998 0.237155 0.233291 0.231806 0.233220 0.231903 0.233200 0.234238 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 O C C C C C C C C C C C C C C C 0.014697 -0.216526 0.311169 0.478843 0.110177 0.089643 -0.338807 -0.087461 -0.082403 -0.150208 -0.120320 0.000076 0.000449 -0.008468 -0.006659 0.006978 -0.001181 0.00000 3.23856003e-01 -5.30827693e-01 7.28862476e-01 3.38950563e+02 9.36775781e+00 1.66612038e+02 1.18925080e+01 -1.34518256e+01 1.01474294e+02 -8.2844 -2.2584 -0.0004 0.0004 0.0006 1.8892 22.2754 27.0879 46.6801 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 22.1602 26.9911 46.6648 76.6768 94.9668 115.5204 160.9650 177.7894 207.0078 251.0912 254.2704 339.4020 398.4867 403.8446 408.2365 419.5551 503.0095 523.9405 553.8587 597.2289 613.1749 624.8523 657.7967 693.7085 696.5073 710.6398 770.2978 776.4647 799.0937 849.2311 857.6209 875.6303 910.0458 942.7120 946.5383 984.0302 986.3596 988.0449 989.7135 1002.9394 1003.7652 1018.2111 1027.9437 1048.5461 1087.5340 1095.2550 1174.8720 1175.1675 1189.5593 1200.0619 1210.8790 1269.3529 1295.5460 1320.3253 1347.6304 1385.3257 1390.9227 1434.1771 1438.2658 1478.1585 1482.3794 1516.3936 1577.5971 1585.9809 1605.1455 1608.6886 1612.3158 3075.3343 3125.2647 3129.4465 3134.2557 3140.1468 3148.4101 3151.7133 3160.9944 3165.3093 3170.7539 3190.1582 6.4342 4.3089 4.9507 5.0354 6.5024 9.0475 6.6332 6.8010 5.5898 6.3878 5.0781 8.2867 3.3933 2.9993 3.5809 4.6119 5.5549 2.7292 6.1669 6.4056 6.4488 6.6195 6.3356 1.8328 2.5033 1.8959 1.8952 4.4264 2.6200 1.2646 1.2504 4.3317 1.4322 1.4555 1.5734 1.3973 1.4206 6.0286 5.8090 1.3412 1.3374 3.4450 2.2522 2.6843 1.6110 1.7024 1.0580 1.0720 1.1261 1.1200 3.1102 4.4200 1.4550 1.3333 1.2890 8.9640 4.7772 2.2767 2.2614 2.2294 2.1715 10.8910 5.6658 6.0327 6.2546 5.9491 6.6235 1.0850 1.0866 1.0852 1.0882 1.0883 1.0938 1.0927 1.0963 1.0997 1.1013 1.0946 0.0019 0.0018 0.0064 0.0174 0.0346 0.0711 0.1013 0.1267 0.1411 0.2373 0.1934 0.5624 0.3175 0.2882 0.3516 0.4783 0.8281 0.4414 1.1146 1.3461 1.4285 1.5227 1.6152 0.5197 0.7155 0.5641 0.6625 1.5723 0.9857 0.5374 0.5419 1.9568 0.6989 0.7621 0.8305 0.7972 0.8143 3.4675 3.3525 0.7949 0.7939 2.1043 1.4022 1.7388 1.1226 1.2032 0.8605 0.8722 0.9388 0.9503 2.6868 4.1960 1.4389 1.3694 1.3792 10.1358 5.4454 2.7590 2.7562 2.8700 2.8115 14.7551 8.3081 8.9404 9.4946 9.0708 10.1446 6.0458 6.2533 6.2616 6.2983 6.3224 6.3881 6.3948 6.4541 6.4918 6.5235 6.5632 1.6200 0.1131 0.7324 0.3449 2.5343 0.1238 1.3443 1.8662 0.0087 1.0892 5.0292 4.5772 0.2794 0.1164 1.4865 0.7892 26.6820 26.2338 13.6172 4.8664 0.3047 2.9173 27.3140 47.6143 34.9723 59.2319 37.7591 23.2564 13.5725 0.3354 3.8099 39.9269 9.1881 3.2032 16.9948 0.4311 3.1253 3.2133 1.5023 0.3563 0.0348 64.9176 4.9562 94.9395 4.2013 17.0465 1.2207 2.3276 47.0040 13.8965 90.5539 357.1456 21.6237 10.0714 29.5849 4.0904 13.3150 12.6082 34.3975 3.7277 32.7306 123.4204 6.1977 16.2968 123.3803 9.2780 39.0339 2.5666 3.9541 0.0533 0.6452 6.3649 25.2586 18.8916 21.2583 34.5832 21.1085 10.6441 35 8 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 1 0.00 0.02 0.09 0.04 0.08 0.26 -0.01 0.00 0.02 0.03 0.00 0.00 0.01 0.03 0.14 0.02 0.00 0.08 0.01 0.02 0.11 0.03 0.03 -0.04 -0.09 -0.06 -0.04 0.06 0.00 -0.14 0.00 -0.01 0.05 0.00 -0.01 -0.17 -0.13 -0.10 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