Gaussian 09 GINC-KIMIK2031 CBGUSER 000236594 EM64L-G09RevD.01 16-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 218.00639999999987 0 1 AuxInfo=1/0/N:8,9,7,11,6,4,5,10,12,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24BrONCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s5;s3;s3;s1s6;s7;s2s10s11;s4;s4;s6;s7;s8;s8;s8;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25379.inp" -scrdir="/scratch/" chk=000236594.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 000236594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 10 12 24 4 8 9 5 13 14 6 7 10 15 11 16 17 18 19 20 21 22 12 12 23 1.8981 1.3707 0.9908 1.5025 1.4928 1.4937 1.5092 1.1165 1.1121 1.4067 1.4014 1.3923 1.0965 1.3967 1.0902 1.1033 1.099 1.1018 1.1026 1.0994 1.1018 1.4087 1.4025 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 8 3 3 3 5 5 13 4 4 6 5 5 10 5 5 11 3 3 3 17 17 18 3 3 3 20 20 21 1 1 6 7 7 12 2 2 10 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 24 8 9 9 5 13 14 13 14 14 6 7 7 10 15 15 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 12 12 12 23 23 10 11 11 111.8247 110.9937 110.0267 110.3362 110.4438 107.8451 112.9315 108.3019 110.7953 106.2922 119.9325 120.2138 119.8406 120.1061 119.1738 120.716 120.707 120.1624 119.1306 109.0044 115.0562 108.7969 108.2786 106.961 108.4485 108.7469 115.1364 109.1133 108.1632 106.8061 108.5589 120.2028 120.3236 119.4736 118.9393 120.4057 120.655 116.5847 122.4829 120.9323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 13 13 14 14 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 1 1 6 6 7 7 23 23 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 11 5 13 14 5 13 14 17 18 19 17 18 19 20 21 22 20 21 22 6 7 6 7 6 7 10 15 10 15 11 16 11 16 1 12 1 12 12 23 12 23 2 11 2 11 2 10 2 10 -179.8433 0.2169 -68.3394 173.4913 56.3489 169.2443 51.0751 -66.0674 59.089 -62.7269 175.3939 -178.6745 59.5095 -62.3696 -177.6697 60.8053 -61.5173 59.5264 -61.9986 175.6788 -45.5835 135.7354 72.3057 -106.3754 -171.4829 9.836 -178.4784 2.2509 0.2077 -179.063 178.3001 -1.6576 -0.3822 179.66 -179.967 0.0856 -0.7076 179.3449 0.256 -179.806 -179.7858 0.1522 -0.1004 179.8404 179.847 -0.2122 179.9792 0.042 0.0414 -179.8959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 22639 LenC2= 4338 LenP2D= 15084. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.60D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00448 0.00465 0.00802 0.01407 0.01577 0.02014 0.02044 0.02067 0.02079 0.02082 0.02101 0.02106 0.02110 0.02139 0.04911 0.06428 0.06859 0.06917 0.07299 0.07381 0.09870 0.13309 0.15000 0.15871 0.15999 0.16000 0.16000 0.16003 0.16039 0.16053 0.16263 0.16842 0.18346 0.18479 0.19194 0.22364 0.23195 0.23810 0.24299 0.24612 0.25000 0.25341 0.27384 0.31957 0.32366 0.32657 0.33053 0.33376 0.33421 0.33490 0.33633 0.33773 0.33944 0.34076 0.34826 0.35309 0.35460 0.41466 0.42015 0.44919 0.45167 0.45541 0.49645 0.50807 0.53445 RFO step: Lambda=-1.61918342D-07. 1 2 0.00122472 0.00000094 0.00000056 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.69436 2.64486 1.86993 2.79541 2.79097 2.78759 2.88403 2.09577 2.11937 2.67974 2.67170 2.65477 2.06849 2.66700 2.07175 2.08487 2.11597 2.08701 2.08761 2.11606 2.08799 2.67916 2.67660 2.07471 1.93283 1.97160 1.96794 1.96231 1.97304 1.86718 1.95975 1.90386 1.90029 1.85512 2.09407 2.11728 2.07113 2.10451 2.06643 2.11209 2.10888 2.09131 2.08299 1.91699 1.97151 1.91289 1.88683 1.88613 1.88734 1.91092 1.98239 1.91638 1.88031 1.88489 1.88624 2.08928 2.08488 2.10902 2.10169 2.09651 2.08496 2.06635 2.14573 2.07109 -3.14018 0.00763 -1.20008 2.98708 0.95832 2.83443 0.73840 -1.29036 0.97162 -1.13627 3.04127 -3.05999 1.11531 -0.99033 -3.04581 1.13485 -0.97922 0.98389 -1.11863 3.05048 -0.65287 2.52973 1.42204 -1.67854 -2.84365 0.33895 -3.09837 0.06219 0.00329 -3.11934 3.09154 -0.05139 -0.00956 3.13069 -3.13657 0.00560 -0.01445 3.12772 0.00702 3.14084 -3.13323 0.00059 -0.00163 3.13402 3.13938 -0.00816 3.13724 0.00188 0.00338 -3.13198 0.00004 0.00009 0.00002 0.00008 0.00006 0.00008 -0.00008 -0.00003 0.00003 0.00001 0.00003 -0.00006 0.00000 -0.00006 0.00000 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00008 0.00002 0.00003 -0.00008 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00006 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00004 -0.00001 0.00025 0.00035 0.00028 -0.00009 -0.00006 -0.00001 -0.00001 0.00006 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00005 0.00001 0.00005 0.00002 -0.00034 -0.00058 -0.00030 -0.00012 -0.00012 -0.00022 0.00016 0.00009 0.00023 0.00006 -0.00004 -0.00002 0.00007 0.00001 -0.00007 -0.00005 0.00003 0.00002 -0.00006 -0.00019 -0.00006 0.00011 0.00007 0.00013 -0.00015 -0.00023 -0.00001 0.00015 0.00010 0.00016 0.00003 0.00002 -0.00005 0.00008 0.00002 -0.00010 0.00001 0.00002 -0.00003 -0.00010 -0.00001 -0.00002 -0.00007 -0.00016 0.00121 0.00116 0.00107 0.00047 0.00049 0.00049 -0.00090 -0.00088 -0.00088 -0.00079 -0.00072 -0.00077 0.00044 0.00052 0.00047 0.00012 -0.00001 0.00000 -0.00013 0.00042 0.00029 -0.00003 -0.00009 0.00009 0.00004 -0.00004 0.00010 -0.00017 -0.00002 -0.00005 0.00003 0.00001 0.00009 0.00011 0.00012 -0.00003 -0.00002 0.00008 -0.00001 0.00000 -0.00009 -0.00007 0.00002 -0.00008 0.00001 0.00022 0.00014 0.00004 0.00022 0.00002 0.00014 -0.00010 -0.00004 0.00008 0.00002 0.00006 -0.00009 0.00000 -0.00010 0.00000 -0.00005 0.00010 -0.00003 -0.00002 0.00010 -0.00007 -0.00019 0.00004 0.00003 -0.00044 -0.00003 0.00004 -0.00021 0.00013 0.00022 -0.00005 -0.00017 -0.00013 0.00000 0.00003 -0.00001 -0.00003 -0.00010 0.00005 0.00005 0.00000 0.00003 -0.00003 -0.00006 -0.00019 0.00001 0.00000 0.00025 0.00001 0.00017 -0.00013 -0.00008 -0.00004 0.00015 -0.00006 -0.00011 -0.00010 0.00020 0.00005 -0.00002 -0.00002 0.00013 0.00000 -0.00012 0.00006 -0.00018 -0.00045 -0.00046 -0.00057 -0.00016 -0.00018 -0.00028 0.00022 0.00039 0.00049 0.00006 0.00024 0.00034 -0.00098 -0.00096 -0.00073 -0.00079 -0.00077 -0.00054 0.00156 0.00184 0.00180 0.00208 0.00164 0.00191 0.00004 -0.00002 -0.00022 -0.00029 0.00009 -0.00018 0.00036 0.00009 0.00014 -0.00005 0.00021 0.00001 -0.00022 -0.00019 0.00005 0.00008 -0.00023 0.00000 -0.00003 0.00020 0.00018 -0.00006 0.00015 -0.00009 0.00022 0.00018 0.00003 0.00047 0.00038 0.00042 -0.00019 -0.00010 0.00007 0.00000 0.00012 -0.00004 0.00000 -0.00011 0.00001 -0.00008 0.00011 -0.00006 -0.00007 0.00011 -0.00007 -0.00014 0.00006 0.00008 -0.00042 -0.00037 -0.00054 -0.00051 0.00001 0.00010 -0.00027 -0.00001 -0.00004 0.00024 0.00009 -0.00005 -0.00005 -0.00003 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00012 -0.00038 -0.00004 0.00012 0.00032 0.00015 0.00003 -0.00036 -0.00009 0.00011 0.00025 0.00010 -0.00008 -0.00007 0.00015 0.00012 0.00000 -0.00012 0.00014 0.00002 -0.00015 -0.00004 -0.00019 -0.00047 -0.00053 -0.00073 0.00104 0.00098 0.00078 0.00069 0.00088 0.00098 -0.00084 -0.00064 -0.00054 -0.00177 -0.00168 -0.00150 -0.00034 -0.00026 -0.00008 0.00168 0.00183 0.00181 0.00195 0.00206 0.00221 0.00001 -0.00011 -0.00013 -0.00025 0.00005 -0.00008 0.00020 0.00007 0.00009 -0.00002 0.00022 0.00010 -0.00011 -0.00007 0.00002 0.00006 -0.00015 -0.00001 -0.00004 0.00011 0.00011 -0.00004 0.00007 -0.00008 3.69458 2.64503 1.86996 2.79588 2.79135 2.78801 2.88384 2.09568 2.11944 2.67974 2.67182 2.65473 2.06850 2.66689 2.07176 2.08479 2.11608 2.08695 2.08754 2.11617 2.08792 2.67903 2.67665 2.07480 1.93241 1.97123 1.96740 1.96180 1.97305 1.86728 1.95948 1.90385 1.90025 1.85535 2.09416 2.11723 2.07108 2.10448 2.06648 2.11207 2.10884 2.09137 2.08297 1.91686 1.97112 1.91285 1.88695 1.88646 1.88748 1.91095 1.98203 1.91629 1.88042 1.88514 1.88634 2.08920 2.08481 2.10917 2.10181 2.09651 2.08484 2.06648 2.14575 2.07094 -3.14023 0.00743 -1.20054 2.98656 0.95760 2.83547 0.73939 -1.28957 0.97230 -1.13539 3.04225 -3.06082 1.11467 -0.99087 -3.04758 1.13317 -0.98073 0.98355 -1.11889 3.05040 -0.65119 2.53156 1.42384 -1.67659 -2.84159 0.34116 -3.09836 0.06208 0.00316 -3.11959 3.09160 -0.05147 -0.00937 3.13075 -3.13648 0.00558 -0.01423 3.12783 0.00691 3.14077 -3.13321 0.00065 -0.00178 3.13401 3.13935 -0.00805 3.13735 0.00184 0.00344 -3.13207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000027 0.004158 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.400520e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 10 12 24 4 8 9 5 13 14 6 7 10 15 11 16 17 18 19 20 21 22 12 12 23 1.955 1.3996 0.9895 1.4793 1.4769 1.4751 1.5262 1.109 1.1215 1.4181 1.4138 1.4048 1.0946 1.4113 1.0963 1.1033 1.1197 1.1044 1.1047 1.1198 1.1049 1.4178 1.4164 1.0979 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0 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 12 4 4 8 3 3 3 5 5 13 4 4 6 5 5 10 5 5 11 3 3 3 17 17 18 3 3 3 20 20 21 1 1 6 7 7 12 2 2 10 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 24 8 9 9 5 13 14 13 14 14 6 7 7 10 15 15 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 12 12 12 23 23 10 11 11 110.7429 112.9644 112.7549 112.4323 113.0466 106.9815 112.2855 109.083 108.8784 106.2904 119.9812 121.3111 118.6671 120.5795 118.3975 121.0139 120.8298 119.8235 119.3466 109.8352 112.959 109.6005 108.1077 108.0674 108.1364 109.4877 113.5827 109.8002 107.7337 107.9963 108.0737 119.7071 119.4551 120.8378 120.4179 120.1214 119.4592 118.3929 122.9413 118.6648 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 13 13 14 14 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 1 1 6 6 7 7 23 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 12 12 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 11 5 13 14 5 13 14 17 18 19 17 18 19 20 21 22 20 21 22 6 7 6 7 6 7 10 15 10 15 11 16 11 16 1 12 1 12 12 23 12 23 2 11 2 11 2 10 2 -179.9193 0.4369 -68.7593 171.1474 54.9079 162.4007 42.3074 -73.9321 55.6695 -65.1037 174.252 -175.3243 63.9025 -56.7417 -174.5121 65.0221 -56.1053 56.3728 -64.093 174.7796 -37.4068 144.943 81.4767 -96.1735 -162.9294 19.4204 -177.5237 3.563 0.1883 -178.725 177.1324 -2.9446 -0.5479 179.3751 -179.7125 0.3208 -0.8279 179.2054 0.4024 179.9569 -179.5209 0.0336 -0.0934 179.566 179.8734 -0.4673 179.7509 0.108 0.1934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.00639999999987 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-0.08498 0.38656 -0.23549 0.00287 0.03326 0.00165 0.04560 0.00017 0.05234 -0.02669 0.05260 -0.01414 -0.00128 -0.00118 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21218 0.79215 1.30140 1.01189 1.35512 0.44915 0.23140 0.54274 0.02675 0.01685 0.02414 1.13227 0.85945 0.94760 0.89437 1.02564 1.14477 1.30038 0.25375 0.34719 0.50899 1.15956 0.83076 0.84496 0.75654 0.94478 1.11982 0.89864 0.14921 0.34252 0.05508 1.17433 0.81411 0.72895 0.68697 0.86709 0.86810 0.90362 0.08133 0.19768 0.18769 1.17435 0.81397 0.75521 0.37359 0.90291 0.91359 0.79039 -0.13628 -0.28537 0.21084 1.17435 0.81392 0.75227 0.54255 0.91015 0.94936 0.76903 0.01757 0.17043 0.20530 1.17436 0.81404 0.75194 0.53667 0.91748 0.93703 0.77354 0.12688 0.18177 0.23532 1.17428 0.81432 0.73371 0.69134 0.95573 0.93725 0.78951 0.22828 0.21931 0.08733 1.17429 0.81431 0.73548 0.68115 0.80666 0.94053 0.93235 0.10497 0.21870 0.21543 1.17437 0.81396 0.73367 0.73719 0.92413 0.80362 0.85858 0.13295 -0.05654 0.28821 1.17428 0.81412 0.74528 0.51373 0.92836 0.90527 0.82214 0.12726 0.08133 0.27405 1.17439 0.81396 0.77571 0.27135 0.77382 0.95586 0.82879 0.00038 -0.20232 0.16488 0.51002 0.26621 0.51471 0.28579 0.50715 0.20987 0.51881 0.23996 0.51233 0.23790 0.51591 0.28836 0.51423 0.25839 0.51376 0.25856 0.51627 0.28737 0.51459 0.25585 0.51770 0.25179 0.48235 0.15733 -1.6374 -3.8049 0.5275 4.1757 -73.2616 -77.7402 -82.1576 -9.3717 2.2721 -1.1748 4.4582 -0.0204 -4.4378 -9.3717 2.2721 -1.1748 -40.1255 -73.4254 4.2841 -0.1319 -58.8324 10.5618 -20.0798 -18.2831 4.2836 -6.2038 -2750.3422 -929.6061 -283.9031 -320.5088 79.0009 -153.0247 19.2995 51.3982 31.0530 -592.6336 -530.6187 -221.0284 -5.5160 18.2083 -60.3786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.00639999999987 AuxInfo=1/0/N:8,9,7,11,6,4,5,10,12,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24BrONCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s5;s3;s3;s1s6;s7;s2s10s11;s4;s4;s6;s7;s8;s8;s8;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.080845 0.000000 5.565274 6.502562 0.000000 5.457116 5.776750 1.479268 0.000000 4.254320 4.251815 2.506995 1.526164 0.000000 2.918490 3.714891 2.936555 2.550101 1.418057 0.000000 4.766093 3.752826 3.750903 2.563329 1.413803 2.435828 0.000000 5.834786 6.637948 1.476918 2.464615 3.078299 3.460042 4.073903 0.000000 6.801215 7.895616 1.475129 2.460137 3.804307 4.262731 4.994366 2.453568 0.000000 1.954970 2.419921 4.311390 3.845568 2.451821 1.404846 2.811153 4.631875 5.663173 0.000000 4.245923 2.474068 4.910512 3.861518 2.456790 2.817568 1.411316 5.116391 6.239943 2.437766 0.000000 2.925374 1.399599 5.151599 4.378335 2.853023 2.454703 2.454011 5.363892 6.535510 1.417752 1.416395 0.000000 5.773529 6.197533 2.092006 1.109036 2.160062 2.995325 3.116479 3.389142 2.544804 4.261722 4.352785 4.830006 0.000000 6.354807 6.256544 2.168946 1.121522 2.166706 3.445988 2.655481 2.730933 2.876154 4.608958 4.059616 4.872850 1.784814 0.000000 3.034402 4.599135 2.603011 2.725943 2.164589 1.094599 3.420861 3.252080 3.774736 2.180911 3.911971 3.451355 3.052781 3.773481 0.000000 5.862344 4.639774 4.080533 2.775267 2.177722 3.432990 1.096325 4.360687 5.151837 3.907418 2.170332 3.441763 3.283135 2.417589 4.328720 0.000000 5.094954 5.730947 2.122325 2.689806 2.709340 2.928540 3.553647 1.103265 3.403693 3.879544 4.380720 4.531178 3.724709 3.009359 2.932196 3.996612 0.000000 6.787447 7.230937 2.173758 2.817817 3.596462 4.288355 4.322174 1.119724 2.796215 5.422865 5.459565 5.946371 3.754485 2.618903 4.246302 4.336470 1.799689 0.000000 6.144281 7.333886 2.120218 3.411142 4.017489 4.120279 5.097100 1.104399 2.682380 5.244467 6.051672 6.128566 4.202547 3.768966 3.668071 5.450276 1.786802 1.800930 0.000000 7.063166 8.480779 2.117470 3.407337 4.592915 4.809686 5.852496 2.677388 1.104714 6.168155 7.019518 7.168828 3.563565 3.872737 4.136415 6.095484 3.667828 3.117945 2.429829 0.000000 7.712348 8.506527 2.179811 2.821025 4.295694 5.021921 5.279925 2.806473 1.119771 6.409331 6.621122 7.119064 2.941522 2.792255 4.699680 5.206365 3.824381 2.687403 3.132005 1.796626 0.000000 6.851945 8.021037 2.121575 2.687738 3.996265 4.387531 5.201013 3.404937 1.104919 5.773324 6.419432 6.675325 2.295575 3.241337 3.860481 5.385257 4.226650 3.817436 3.670843 1.787589 1.800673 0.000000 5.102718 2.726201 5.868133 4.741534 3.449711 3.915450 2.179985 5.998619 7.163564 3.433700 1.097892 2.177407 5.209493 4.750217 5.009814 2.499583 5.253229 6.206455 6.967301 7.983863 7.441653 7.352911 0.000000 4.070221 0.989525 7.082452 6.226021 4.717512 4.431268 3.935375 7.177896 8.473389 3.255307 2.534000 1.979661 6.654901 6.558591 5.397565 4.649056 6.265813 7.652411 7.948481 9.126478 8.990446 8.614614 2.361181 0.000000 1.0401806 0.3567702 0.2823108 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 4560 NPrTT= 22639 LenC2= 4329 LenP2D= 15009. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.98D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -492.625323322206 -492.686444461237 -0.061121139031 -492.824789941810 -0.138345480573 -492.828512671115 -0.003722729305 -492.838773322402 -0.010260651287 -492.839046937960 -0.000273615557 -492.839065859221 -0.000018921261 -492.839070970006 -0.000005110786 -492.839071211814 -0.000000241808 -492.839071270807 -0.000000058993 -492.839071277019 -0.000000006211 -492.839071277646 -0.000000000628 -492.839071277675 -0.000000000029 -492.839071277670 0.000000000005 -492.839071278 14 4.818755280708e+02 -2.453621944230e+03 8.234084796519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665813. IVT= 83413 IEndB= 83413 NGot= 939524096 MDV= 883414279 LenX= 883414279 LenY= 883392813 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.44186467e-01 -1.49696263e+00 2.07531730e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009364271 0.017146680 -0.000714141 0.025901257 -0.001166430 0.004442928 -0.011504953 -0.015334321 -0.000768608 -0.003140141 0.013413698 -0.005308156 -0.007703662 -0.005876675 -0.000544701 -0.006554646 0.007105090 -0.003170815 -0.002748719 -0.006355217 0.000118058 0.009387443 0.014258979 -0.004533373 0.009384435 0.015140945 -0.001144754 -0.007286020 -0.009892796 0.000345790 -0.001515882 0.001655748 -0.000787729 -0.000136450 0.000555615 -0.000291856 -0.002720188 0.001068163 0.004827405 -0.000873798 -0.002897404 0.002663871 -0.000047050 -0.001873111 0.000934900 -0.002902509 -0.002944126 0.000077508 0.000265419 -0.000821723 -0.000051924 -0.005665316 -0.009996424 0.000186958 -0.001921278 0.001095795 0.000591962 -0.001157615 0.000560938 0.001686078 -0.003443764 -0.010134905 0.002519684 0.000295849 -0.000895083 -0.002543008 0.005377817 -0.005722635 0.001815302 -0.000654497 0.001909201 -0.000351378 0.025901257 0.006565078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -492.844434543378 -492.844484795877 -0.000050252499 -492.844484341478 0.000000454399 -492.844485126404 -0.000000784927 -492.844485146339 -0.000000019934 -492.844485158800 -0.000000012461 -492.844485159400 -0.000000000600 -492.844485159394 0.000000000006 -492.844485159400 -0.000000000007 -492.844485159 9 4.815267443958e+02 -2.440284571420e+03 8.169005119619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665813. IVT= 83413 IEndB= 83413 NGot= 939524096 MDV= 883414279 LenX= 883414279 LenY= 883392813 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= 10585 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 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 -18.801744 -13.994449 -9.981416 -9.956542 -9.929162 -9.920280 -9.917290 -9.915263 -9.913449 -9.911464 -9.908752 -0.981690 -0.841424 -0.793975 -0.744940 -0.698632 -0.670840 -0.638053 -0.632365 -0.576920 -0.545061 -0.523277 -0.500667 -0.445002 -0.433673 -0.423157 -0.408534 -0.398769 -0.386105 -0.375442 -0.371141 -0.352742 -0.344832 -0.332531 -0.330742 -0.323479 -0.311945 -0.303784 -0.293302 -0.270732 -0.240833 -0.220613 -0.198528 -0.165961 -0.048312 -0.038870 -0.034476 0.021356 0.058564 0.060331 0.065438 0.077250 0.093528 0.094424 0.107480 0.111571 0.117223 0.136055 0.141201 0.155977 0.162192 0.165055 0.168311 0.185366 0.192742 0.197423 0.198367 0.211329 0.226112 0.233215 0.257145 0.266707 0.287545 0.290681 0.297244 0.301465 0.313620 0.320951 0.334775 0.346427 0.356856 0.364288 0.371783 0.373752 0.380917 0.386892 0.392195 0.411875 0.418528 0.430081 0.434523 0.442103 0.454620 0.469402 0.483864 0.497654 0.515266 0.537479 0.558462 0.591446 0.615210 0.648194 0.666462 0.693691 0.701867 0.710288 0.742547 0.780182 0.786876 0.840878 0.867091 0.904364 0.917307 0.939351 0.961187 0.970886 0.983856 1.022986 1.027353 1.038936 1.065145 1.099430 1.115580 1.123362 1.132290 1.151221 1.193254 1.242942 1.324661 1.359166 1.422196 1.479030 1.731037 7.684616 22.287014 22.516312 22.533287 22.572032 22.593479 22.624226 22.657497 22.704196 22.779243 31.515030 41.517383 29.116589 22.050159 15.956672 15.956308 15.957633 15.954833 15.955171 15.954981 15.957776 15.953585 15.957687 2.578137 1.739186 1.453078 0.931003 1.642420 1.412075 1.426496 1.621948 1.524329 1.574418 1.574105 1.435552 1.293225 1.307344 1.125490 1.222692 1.253156 1.271112 1.114785 1.241805 1.208709 1.122871 1.743605 1.262652 1.215687 1.514199 1.674626 1.515963 0.886848 0.793211 1.116397 1.539114 1.655746 1.380740 1.460947 1.641845 1.292925 0.305952 0.548388 0.487147 1.063504 1.487116 1.335914 1.497165 1.244091 1.197749 1.153518 1.489733 1.341503 1.203145 1.165115 1.539372 1.305937 1.674431 1.335896 1.172664 1.142319 1.426448 1.217596 1.423886 1.240776 1.383034 1.416486 1.663824 1.218164 1.430876 1.480212 1.664239 1.697027 1.494082 1.440660 1.710982 1.988785 2.328117 2.189880 1.971176 1.791803 1.706599 2.077350 1.979543 1.913994 1.474484 1.550979 1.679503 1.750487 1.928045 1.726600 2.495205 1.987101 3.348524 2.292938 2.214880 2.244853 2.607072 2.548326 2.509666 2.298676 2.241264 2.995635 3.091818 2.774017 2.880750 2.923595 2.921536 2.586185 2.814477 2.908541 2.637834 2.669459 2.806966 2.735058 2.749909 2.650759 2.661410 2.682038 2.599024 2.539109 2.814403 3.029475 2.891999 3.744703 5.085346 3.436283 57.403463 57.402598 57.392411 57.404879 57.397003 57.398419 57.386704 57.395345 57.381441 80.072753 105.845191 4.815267443958D+02 PT1059.800S 2017-12-16T00:33:10.000+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 Br O N C C C C C C C C C H H H H H H H H H H H H 0.036222 -0.414410 -0.101858 -0.509874 0.486794 -0.304920 -0.449032 -0.631065 -0.623867 -0.410141 -0.385827 0.443175 0.223771 0.199497 0.282983 0.241235 0.249768 0.195732 0.227378 0.227680 0.196364 0.229561 0.230510 0.360323 0.00000 -9.92028 -9.91729 -9.91526 -9.91345 -9.91146 -9.90875 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1.47903 1.73104 7.68462 22.28701 22.51631 22.53329 22.57203 22.59348 22.62423 22.65750 22.70420 22.77924 31.51503 41.51738 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 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 -18.80174 -13.99445 -9.98142 -9.95654 -9.92916 -9.92028 -9.91729 -9.91526 -9.91345 -9.91146 -9.90875 -0.98169 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0.21785 -0.17584 -0.09824 -0.17952 0.07840 -0.04831 -0.13586 -0.02809 -0.04742 0.36966 -0.23997 -0.00007 0.03273 0.00388 0.04523 0.00454 0.05396 -0.02337 0.04699 -0.01573 -0.00263 -0.00413 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21371 0.78547 1.30757 0.99342 1.35479 0.46854 0.23485 0.55322 0.02726 0.01606 0.02478 1.13231 0.85941 0.95029 0.90180 1.00596 1.13583 1.31091 0.25843 0.33832 0.52120 1.15939 0.83097 0.83240 0.72030 0.97022 1.12673 0.91549 0.15876 0.33137 0.05365 1.17432 0.81414 0.72915 0.67792 0.86140 0.86285 0.91575 0.08044 0.17757 0.19286 1.17439 0.81400 0.75549 0.39240 0.89694 0.90903 0.78007 -0.13242 -0.28627 0.22109 1.17437 0.81394 0.75209 0.55788 0.90691 0.94987 0.76209 0.02479 0.17225 0.21081 1.17438 0.81406 0.75084 0.55261 0.91005 0.93572 0.76804 0.11386 0.17686 0.24125 1.17429 0.81435 0.73307 0.69433 0.95407 0.93522 0.78782 0.22466 0.22243 0.08220 1.17430 0.81434 0.73461 0.68448 0.81326 0.93571 0.92489 0.10744 0.21597 0.20775 1.17446 0.81397 0.73565 0.73738 0.91740 0.77886 0.84918 0.11968 -0.04175 0.28614 1.17433 0.81415 0.74536 0.52556 0.92175 0.89913 0.81235 0.11874 0.06889 0.27781 1.17443 0.81400 0.77287 0.30415 0.76600 0.94710 0.82352 -0.00017 -0.18731 0.18086 0.51242 0.26119 0.51107 0.29616 0.50659 0.20527 0.51544 0.24718 0.51250 0.23898 0.50865 0.30359 0.51330 0.26206 0.51289 0.26181 0.50923 0.30275 0.51342 0.25981 0.51278 0.26505 0.48403 0.15694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C C C H H H H H H H H H H H H 0.020329 -0.414460 -0.099281 -0.486395 0.475288 -0.324998 -0.437685 -0.622441 -0.612743 -0.370968 -0.358076 0.404546 0.226387 0.192771 0.288135 0.237378 0.248518 0.187762 0.224642 0.225292 0.188018 0.226771 0.222178 0.359032 0.00000 -7.34810118e-01 -1.50112400e+00 1.04909117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8677 -3.8155 0.2667 4.2564 -73.3422 -77.7656 -82.9243 -10.7745 1.3374 -0.1758 4.6685 0.2451 -4.9136 -10.7745 1.3374 -0.1758 -38.9945 -74.6520 -4.3928 -1.4542 -60.1277 3.4559 -21.5460 -18.5808 0.9423 -4.6848 -2821.9305 -973.0609 -268.9157 -338.9893 58.0506 -152.8252 -4.5170 43.9613 -0.7013 -609.2702 -546.0712 -229.0984 -7.4080 12.9273 -55.9937 0 -492.8444852 5.422E-9 5.13E-5 3.470909,0.1822352,-3.6531441,-8.0105944,0.9943298,-0.1306801 C01 [X(C9H12Br1N1O1)] -0.7348101 -1.501124 0.1049091 @ 0.000017443 0.000037942 0.000002812 0.000116303 0.000074490 0.000007081 0.000067704 0.000073709 0.000003351 0.000080748 -0.000041706 -0.000109447 -0.000088776 -0.000006927 0.000000855 0.000035912 0.000052888 0.000007775 0.000078728 -0.000032621 -0.000002580 0.000043312 0.000090779 0.000116434 -0.000078034 0.000092745 -0.000069365 -0.000073908 -0.000177655 -0.000003111 -0.000114493 0.000031615 -0.000012225 -0.000051364 0.000068017 0.000001355 0.000020207 0.000000471 0.000026146 -0.000006924 -0.000022192 0.000038586 0.000009874 0.000008887 0.000000842 0.000006423 -0.000003604 0.000002049 -0.000017313 -0.000016901 -0.000029068 -0.000029406 -0.000049620 -0.000007472 -0.000011789 -0.000022019 -0.000022410 0.000007660 -0.000029820 0.000004805 -0.000012202 -0.000051321 0.000013740 0.000009939 -0.000018568 0.000018115 0.000018923 -0.000018339 0.000007754 -0.000028968 -0.000040250 0.000003978 218.00639999999987 AuxInfo=1/0/N:8,9,7,11,6,4,5,10,12,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24BrONCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s5;s3;s3;s1s6;s7;s2s10s11;s4;s4;s6;s7;s8;s8;s8;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000236594 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.00639999999987 0 1 AuxInfo=1/0/N:8,9,7,11,6,4,5,10,12,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24BrONCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s5;s3;s3;s1s6;s7;s2s10s11;s4;s4;s6;s7;s8;s8;s8;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25913.inp" -scrdir="/scratch/" chk=000236594-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 000236594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000203 0.000067 0.011855 0.004587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.887126e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.0128336835 145 331 145 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.00639999999987 AuxInfo=1/0/N:8,9,7,11,6,4,5,10,12,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24BrONCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s5;s3;s3;s1s6;s7;s2s10s11;s4;s4;s6;s7;s8;s8;s8;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.080846 0.000000 5.565274 6.502563 0.000000 5.457116 5.776750 1.479268 0.000000 4.254320 4.251815 2.506995 1.526164 0.000000 2.918490 3.714892 2.936555 2.550101 1.418057 0.000000 4.766093 3.752826 3.750903 2.563329 1.413802 2.435828 0.000000 5.834787 6.637948 1.476917 2.464615 3.078299 3.460043 4.073903 0.000000 6.801216 7.895616 1.475129 2.460137 3.804307 4.262731 4.994366 2.453568 0.000000 1.954970 2.419921 4.311391 3.845567 2.451821 1.404847 2.811152 4.631876 5.663173 0.000000 4.245924 2.474068 4.910511 3.861518 2.456790 2.817568 1.411316 5.116391 6.239943 2.437766 0.000000 2.925373 1.399598 5.151599 4.378335 2.853023 2.454704 2.454011 5.363893 6.535511 1.417752 1.416396 0.000000 5.773529 6.197534 2.092005 1.109036 2.160062 2.995325 3.116479 3.389141 2.544803 4.261722 4.352785 4.830006 0.000000 6.354807 6.256545 2.168946 1.121522 2.166707 3.445989 2.655482 2.730932 2.876153 4.608958 4.059617 4.872851 1.784814 0.000000 3.034402 4.599135 2.603011 2.725942 2.164589 1.094599 3.420860 3.252080 3.774736 2.180911 3.911971 3.451356 3.052781 3.773481 0.000000 5.862345 4.639775 4.080533 2.775267 2.177723 3.432991 1.096326 4.360687 5.151836 3.907419 2.170333 3.441764 3.283135 2.417589 4.328720 0.000000 5.094954 5.730947 2.122325 2.689806 2.709340 2.928540 3.553647 1.103266 3.403694 3.879544 4.380720 4.531178 3.724709 3.009360 2.932195 3.996612 0.000000 6.787448 7.230938 2.173758 2.817817 3.596462 4.288355 4.322175 1.119723 2.796216 5.422865 5.459565 5.946372 3.754485 2.618903 4.246302 4.336470 1.799689 0.000000 6.144281 7.333887 2.120218 3.411142 4.017488 4.120279 5.097100 1.104399 2.682380 5.244467 6.051672 6.128566 4.202546 3.768965 3.668071 5.450276 1.786802 1.800930 0.000000 7.063166 8.480779 2.117470 3.407337 4.592915 4.809686 5.852497 2.677389 1.104715 6.168155 7.019518 7.168828 3.563565 3.872737 4.136414 6.095485 3.667829 3.117946 2.429829 0.000000 7.712348 8.506527 2.179811 2.821025 4.295694 5.021921 5.279925 2.806472 1.119771 6.409331 6.621122 7.119064 2.941522 2.792254 4.699680 5.206365 3.824380 2.687403 3.132005 1.796626 0.000000 6.851945 8.021037 2.121575 2.687738 3.996265 4.387531 5.201013 3.404937 1.104919 5.773324 6.419432 6.675325 2.295574 3.241336 3.860480 5.385257 4.226650 3.817436 3.670843 1.787589 1.800674 0.000000 5.102718 2.726200 5.868133 4.741534 3.449710 3.915450 2.179985 5.998618 7.163564 3.433700 1.097891 2.177407 5.209492 4.750217 5.009813 2.499583 5.253229 6.206455 6.967301 7.983863 7.441652 7.352911 0.000000 4.070220 0.989524 7.082451 6.226020 4.717512 4.431268 3.935374 7.177896 8.473389 3.255306 2.533999 1.979660 6.654901 6.558591 5.397565 4.649057 6.265812 7.652410 7.948480 9.126478 8.990445 8.614614 2.361181 0.000000 C9H12BrNO 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 0 218.00639999999987 AuxInfo=1/0/N:8,9,7,11,6,4,5,10,12,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24BrONCC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s5;s3;s3;s1s6;s7;s2s10s11;s4;s4;s6;s7;s8;s8;s8;s9;s9;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0401806 0.3567701 0.2823108 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= 4560 NPrTT= 22639 LenC2= 4329 LenP2D= 15009. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.98D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -492.641219002602 -492.693740727999 -0.052521725398 -492.827892350228 -0.134151622229 -492.832905830276 -0.005013480049 -492.843976338553 -0.011070508276 -492.844418981434 -0.000442642881 -492.844442889995 -0.000023908561 -492.844450860230 -0.000007970235 -492.844451254459 -0.000000394229 -492.844451315987 -0.000000061528 -492.844451325343 -0.000000009356 -492.844451326332 -0.000000000988 -492.844451326344 -0.000000000013 -492.844451326349 -0.000000000005 -492.844451326 14 4.815269091012e+02 -2.440284939043e+03 8.169007449324e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666053. IVT= 83653 IEndB= 83653 NGot= 939524096 MDV= 883414039 LenX= 883414039 LenY= 883392573 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523707 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57589657. 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.93D-15 1.33D-09 XBig12= 2.85D+02 8.39D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.93D-15 1.33D-09 XBig12= 8.67D+01 2.15D+00. 72 vectors produced by pass 2 Test12= 5.93D-15 1.33D-09 XBig12= 4.04D-01 1.21D-01. 72 vectors produced by pass 3 Test12= 5.93D-15 1.33D-09 XBig12= 3.51D-04 3.62D-03. 47 vectors produced by pass 4 Test12= 5.93D-15 1.33D-09 XBig12= 3.60D-08 2.85D-05. 3 vectors produced by pass 5 Test12= 5.93D-15 1.33D-09 XBig12= 4.05D-12 4.21D-07. 1 vectors produced by pass 6 Test12= 5.93D-15 1.33D-09 XBig12= 1.10D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 339 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.598 5.686 136.635 -7.714 2.544 70.144 281.565 22.997 256.788 -20.274 8.526 106.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT933.600S 2017-12-16T00:37:15.000+01:00 -18.80174 -13.99446 -9.98141 -9.95653 -9.92917 -9.92027 -9.91728 -9.91525 -9.91345 -9.91146 -9.90875 -0.98169 -0.84143 -0.79397 -0.74493 -0.69863 -0.67084 -0.63806 -0.63236 -0.57692 -0.54506 -0.52328 -0.50066 -0.44500 -0.43367 -0.42316 -0.40853 -0.39877 -0.38610 -0.37544 -0.37114 -0.35274 -0.34483 -0.33253 -0.33074 -0.32348 -0.31194 -0.30378 -0.29330 -0.27073 -0.24082 -0.22061 -0.19853 -0.16596 -0.04831 -0.03887 -0.03447 0.02136 0.05853 0.06033 0.06542 0.07724 0.09353 0.09442 0.10748 0.11157 0.11722 0.13607 0.14120 0.15597 0.16220 0.16506 0.16831 0.18535 0.19276 0.19743 0.19838 0.21135 0.22614 0.23320 0.25716 0.26673 0.28759 0.29070 0.29724 0.30147 0.31361 0.32095 0.33478 0.34646 0.35686 0.36429 0.37176 0.37376 0.38093 0.38691 0.39222 0.41190 0.41855 0.43010 0.43454 0.44211 0.45457 0.46941 0.48384 0.49768 0.51526 0.53746 0.55846 0.59145 0.61521 0.64819 0.66645 0.69369 0.70188 0.71029 0.74253 0.78020 0.78688 0.84089 0.86708 0.90437 0.91732 0.93935 0.96118 0.97088 0.98386 1.02300 1.02736 1.03893 1.06518 1.09945 1.11558 1.12336 1.13229 1.15123 1.19326 1.24295 1.32467 1.35915 1.42220 1.47904 1.73104 7.68466 22.28702 22.51632 22.53329 22.57204 22.59348 22.62423 22.65750 22.70420 22.77925 31.51502 41.51739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C C C H H H H H H H H H H H H 0.020324 -0.414486 -0.099255 -0.486541 0.475216 -0.324945 -0.437593 -0.622399 -0.612751 -0.370857 -0.358204 0.404638 0.226415 0.192772 0.288169 0.237308 0.248519 0.187749 0.224629 0.225285 0.188022 0.226795 0.222173 0.359017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O N C C C C C C C C C 0.020324 -0.055469 -0.099255 -0.067354 0.475216 -0.036776 -0.200286 0.038498 0.027351 -0.370857 -0.136031 0.404638 0.00000 1.10129404e+00 1.25885896e+00 8.49791577e-02 1.65598149e+02 5.68636954e+00 1.36635370e+02 -7.71369782e+00 2.54435440e+00 7.01436338e+01 -2.8748 -0.0006 -0.0003 0.0004 3.1243 6.8103 34.0145 63.8687 78.9176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9644 63.8479 78.8777 131.6496 167.7661 196.3490 225.6677 242.1647 252.3662 305.7168 326.6085 336.8760 345.9362 353.8274 433.5003 439.0280 469.8318 536.6608 576.7061 659.6267 711.2144 765.2690 795.8258 820.6129 868.5123 907.1714 937.7368 986.9244 1022.4396 1035.0215 1039.2337 1090.7596 1109.8767 1132.7361 1158.5837 1169.1392 1196.6075 1252.3438 1258.6202 1271.3561 1286.4334 1350.2968 1388.2277 1400.6240 1419.4499 1441.5641 1460.1057 1462.7078 1476.3915 1477.7977 1486.9924 1492.7715 1575.3701 1617.1593 2834.5485 2853.6429 2868.4344 2987.5506 3018.2292 3029.8727 3077.1893 3088.7880 3111.9091 3138.5394 3157.0332 3580.3405 3.3186 3.0471 4.6320 4.9310 4.2399 4.8011 1.4067 1.0808 3.4561 2.9563 3.8670 1.8475 1.7558 2.1437 2.7419 3.1223 3.6888 4.5994 4.0659 7.1707 3.6944 4.4747 1.6304 3.7768 5.3120 1.3896 1.3408 1.7919 3.1198 1.9460 1.6508 1.2539 1.4952 1.3697 1.2117 1.7896 1.9540 1.5579 2.9556 2.4117 1.6097 1.7976 4.9707 2.6697 1.1410 1.1741 1.0571 1.0725 1.0831 1.0560 1.0633 2.7971 6.8655 6.9355 1.0701 1.0569 1.0572 1.0858 1.0726 1.0729 1.1011 1.1009 1.0875 1.0962 1.0919 1.0660 0.0023 0.0073 0.0170 0.0504 0.0703 0.1091 0.0422 0.0373 0.1297 0.1628 0.2430 0.1235 0.1238 0.1581 0.3036 0.3546 0.4798 0.7805 0.7967 1.8383 1.1010 1.5440 0.6084 1.4985 2.3608 0.6738 0.6946 1.0283 1.9216 1.2283 1.0504 0.8790 1.0852 1.0354 0.9583 1.4412 1.6484 1.4396 2.7585 2.2967 1.5695 1.9311 5.6441 3.0857 1.3544 1.4375 1.3278 1.3520 1.3910 1.3588 1.3852 3.6723 10.0390 10.6864 5.0658 5.0708 5.1250 5.7101 5.7571 5.8032 6.1430 6.1881 6.2049 6.3619 6.4117 8.0513 0.0282 1.0101 0.3939 1.2980 2.8593 3.5236 0.7081 0.3858 2.3109 4.0415 7.0901 43.9809 89.8887 8.3117 6.6991 8.8785 10.2824 9.8265 6.7113 20.7694 0.0948 24.6843 44.3205 21.1814 27.0843 9.2885 2.5223 7.4104 37.8293 33.6169 37.7935 6.3113 139.4640 4.4359 40.7818 1.6486 62.4822 39.0654 57.4859 2.2633 26.2767 6.8087 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