Gaussian 09 GINC-KIMIK2069 CBGUSER 000281550 EM64L-G09RevD.01 23-Mar-2018 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 280.05589999999984 0 1 AuxInfo=1/0/N:16,17,12,13,11,14,15,6,8,5,9,7,10,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s7;s2s3s8;s5;s6;s8;s9;s1s11s14;s12;s13s16;s3;s11;s12;s13;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22224.inp" -scrdir="/scratch/" chk=000281550.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281550 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 11 11 12 12 13 13 14 14 16 16 17 15 10 7 10 18 9 25 26 6 7 11 8 12 9 10 13 14 15 19 16 20 17 21 15 22 17 23 24 1.9111 1.2184 1.4096 1.4218 1.0257 1.431 1.0163 1.0156 1.467 1.4132 1.4142 1.4098 1.412 1.4381 1.4754 1.4092 1.3945 1.3824 1.0935 1.3901 1.0912 1.389 1.095 1.4036 1.0912 1.4056 1.0911 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 9 9 25 6 6 7 5 5 8 3 3 5 6 6 10 4 4 7 2 2 3 5 5 15 6 6 16 8 8 17 9 9 15 1 1 11 12 12 17 13 13 16 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 10 18 18 25 26 26 7 11 11 8 12 12 5 9 9 10 13 13 7 14 14 3 8 8 15 19 19 16 20 20 17 21 21 15 22 22 11 14 14 17 23 23 16 24 24 123.4857 118.9907 117.1635 113.6156 113.563 109.3327 119.5052 121.2617 119.2327 119.5067 122.0204 118.4714 119.8534 120.2998 119.8457 121.2573 120.6208 118.1171 119.4597 120.8877 119.5082 117.014 126.6683 116.3176 119.9325 119.2103 120.8564 120.5648 119.6489 119.7864 120.0681 118.8381 121.0938 119.5013 120.49 120.0087 119.5063 118.6246 121.8645 120.5838 119.9002 119.516 119.691 120.3698 119.9392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 18 18 7 7 18 18 25 25 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 13 13 6 6 10 10 4 4 7 7 5 5 19 19 6 6 20 20 8 8 21 21 9 9 22 22 12 12 23 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 7 7 10 10 10 10 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 5 9 5 9 2 8 2 8 7 14 7 14 8 12 8 12 3 9 3 9 15 19 15 19 10 13 10 13 16 20 16 20 4 14 4 14 2 3 2 3 17 21 17 21 15 22 15 22 1 14 1 14 17 23 17 23 16 24 16 24 1 11 1 11 13 24 13 24 1.8408 -177.7862 -171.0654 9.3076 -179.4857 0.6466 -6.4592 173.673 56.4143 -127.9759 -177.793 -2.1832 1.1982 -178.3603 -178.5812 1.8603 -2.7583 176.8704 177.0257 -3.3456 -179.5703 0.733 0.6496 -179.047 1.3334 -179.4688 -179.0924 0.1054 179.4468 -0.5326 -0.1161 179.9045 -0.8629 -176.5339 179.5101 3.8391 177.9198 -2.2271 -1.2975 178.5557 0.0113 -179.9176 179.2338 -0.6952 -177.2096 2.7686 -1.6019 178.3763 -179.1556 1.6348 0.536 -178.6736 0.0105 -179.9868 179.9899 -0.0074 -0.1187 179.9495 179.8087 -0.1232 179.6458 -1.1379 -0.3325 178.8838 0.1086 -179.9593 -179.8942 0.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7140 NPrTT= 36684 LenC2= 6636 LenP2D= 22656. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 3.20D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.01262 0.01371 0.01534 0.01552 0.01628 0.01684 0.01731 0.01749 0.01795 0.01934 0.02036 0.02050 0.02081 0.02090 0.02102 0.02116 0.02129 0.02143 0.02167 0.02202 0.02426 0.04219 0.14941 0.15703 0.15868 0.15999 0.16000 0.16001 0.16011 0.16105 0.16133 0.17804 0.22003 0.22421 0.22948 0.23427 0.23868 0.24372 0.24884 0.24959 0.25021 0.25310 0.26524 0.27527 0.34247 0.34408 0.34581 0.34661 0.34694 0.34903 0.35260 0.37048 0.37388 0.38107 0.39338 0.40564 0.41097 0.42126 0.43037 0.43661 0.43748 0.44348 0.44647 0.44982 0.45265 0.46091 0.46282 0.47099 0.47574 0.51410 0.82290 RFO step: Lambda=-7.87716887D-08. 1 2 0.00042835 0.00000028 0.00000061 0.00000054 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 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 D65 D66 D67 D68 3.71528 2.40062 2.65241 2.65301 1.93705 2.66570 1.92839 1.92473 2.78693 2.69149 2.69263 2.70856 2.69266 2.70710 2.80698 2.68040 2.66954 2.64460 2.06220 2.65548 2.06758 2.65323 2.06903 2.66777 2.06761 2.68362 2.07032 2.06907 2.19476 2.06965 2.01014 2.08223 2.05691 2.00917 2.06295 2.14866 2.07150 2.08621 2.14094 2.05599 2.09474 2.07342 2.11502 2.12191 2.10776 2.05325 2.08356 2.12322 2.07600 2.10047 2.17924 2.00339 2.08370 2.10760 2.09182 2.11297 2.09645 2.07375 2.10168 2.05322 2.12827 2.08085 2.09648 2.10554 2.07993 2.06710 2.13587 2.10418 2.08696 2.09204 2.08379 2.10150 2.09789 0.04592 -3.09806 -2.94752 0.19168 -3.11493 0.01353 -0.11705 3.01140 0.76840 -2.40408 -2.93352 0.17718 0.02519 -3.10559 -3.10307 0.04933 -0.06424 3.07980 3.06462 -0.07452 3.13857 0.00967 0.01037 -3.11853 0.03465 -3.13246 -3.11723 -0.00115 3.13018 -0.00587 -0.00077 -3.13683 0.05587 -3.05567 -3.08814 0.08351 3.07443 -0.05335 -0.04242 3.11298 0.00288 -3.13426 3.11994 -0.01720 -3.13873 0.02978 -0.02790 3.14061 -3.12291 0.04524 0.00611 -3.10892 0.00100 -3.13960 3.13713 -0.00347 -0.00263 3.13989 3.13431 -0.00635 3.13170 -0.03627 -0.03695 3.07826 0.00071 3.14137 3.14131 -0.00121 0.00001 0.00017 -0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00013 0.00020 -0.00014 -0.00011 0.00006 0.00005 0.00006 0.00004 -0.00010 0.00008 -0.00004 0.00003 -0.00004 0.00009 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00009 0.00012 -0.00025 -0.00021 -0.00012 -0.00026 -0.00005 0.00002 0.00004 0.00006 0.00000 -0.00006 -0.00003 0.00006 -0.00002 -0.00006 0.00003 0.00003 -0.00005 0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00011 -0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00010 0.00008 -0.00007 0.00011 -0.00004 -0.00004 -0.00009 0.00013 0.00000 -0.00005 0.00005 -0.00004 0.00002 0.00002 0.00024 0.00022 0.00057 0.00055 0.00006 -0.00016 -0.00024 -0.00045 -0.00039 -0.00042 -0.00157 -0.00160 -0.00001 -0.00008 -0.00007 -0.00014 -0.00014 -0.00012 -0.00008 -0.00006 -0.00002 -0.00007 -0.00008 -0.00013 0.00009 -0.00002 0.00015 0.00005 0.00003 0.00004 -0.00004 -0.00003 0.00024 0.00027 0.00022 0.00024 -0.00024 -0.00001 -0.00013 0.00009 -0.00002 0.00000 -0.00013 -0.00010 -0.00026 -0.00016 -0.00029 -0.00019 0.00007 0.00004 0.00012 0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00003 0.00003 0.00011 0.00015 0.00002 0.00005 0.00001 -0.00005 0.00002 -0.00004 -0.00001 0.00008 0.00009 -0.00005 -0.00004 -0.00013 -0.00002 0.00000 0.00007 -0.00001 0.00001 0.00001 0.00004 -0.00004 -0.00010 -0.00002 -0.00007 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 0.00000 -0.00007 0.00004 0.00003 -0.00002 0.00009 0.00006 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00004 -0.00010 0.00001 0.00009 0.00002 -0.00004 0.00003 -0.00014 -0.00003 0.00016 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00006 0.00005 0.00002 -0.00004 -0.00005 0.00008 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00008 0.00010 0.00003 0.00005 -0.00007 -0.00004 -0.00002 0.00001 -0.00068 -0.00059 -0.00041 -0.00032 -0.00012 -0.00001 -0.00016 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00006 -0.00001 -0.00009 0.00016 0.00011 0.00005 0.00000 -0.00012 -0.00013 -0.00001 -0.00002 0.00006 -0.00003 0.00008 0.00000 -0.00005 -0.00008 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00004 -0.00010 -0.00015 -0.00001 -0.00006 -0.00001 0.00000 0.00006 0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00007 -0.00003 -0.00005 0.00003 0.00002 0.00007 0.00006 0.00004 0.00006 0.00003 0.00005 0.00012 0.00028 -0.00005 -0.00016 0.00002 -0.00008 0.00003 0.00004 -0.00002 0.00006 -0.00002 0.00005 -0.00001 0.00005 -0.00013 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00017 -0.00022 -0.00023 -0.00003 -0.00019 -0.00003 0.00004 -0.00001 0.00008 0.00001 -0.00009 -0.00008 0.00006 0.00001 -0.00016 0.00004 0.00012 -0.00003 0.00002 0.00002 -0.00014 -0.00001 0.00015 -0.00011 0.00014 -0.00004 0.00006 -0.00001 -0.00005 0.00002 -0.00012 0.00010 -0.00013 0.00015 -0.00003 -0.00007 -0.00014 0.00021 0.00000 -0.00005 0.00004 -0.00003 0.00002 0.00001 0.00032 0.00032 0.00060 0.00060 -0.00001 -0.00020 -0.00025 -0.00044 -0.00107 -0.00101 -0.00198 -0.00192 -0.00014 -0.00009 -0.00023 -0.00019 -0.00013 -0.00013 -0.00004 -0.00004 0.00000 -0.00012 -0.00009 -0.00022 0.00025 0.00010 0.00021 0.00005 -0.00009 -0.00010 -0.00005 -0.00006 0.00030 0.00024 0.00030 0.00024 -0.00029 -0.00009 -0.00014 0.00006 -0.00001 0.00001 -0.00016 -0.00014 -0.00036 -0.00031 -0.00030 -0.00025 0.00006 0.00004 0.00018 0.00016 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00006 -0.00002 0.00014 0.00016 0.00009 0.00011 0.00005 0.00001 0.00005 0.00001 3.71540 2.40090 2.65237 2.65285 1.93708 2.66561 1.92842 1.92477 2.78691 2.69155 2.69261 2.70861 2.69265 2.70715 2.80685 2.68037 2.66950 2.64456 2.06217 2.65548 2.06758 2.65320 2.06903 2.66771 2.06760 2.68360 2.07031 2.06907 2.19478 2.06981 2.00992 2.08200 2.05688 2.00897 2.06292 2.14870 2.07149 2.08629 2.14095 2.05589 2.09466 2.07349 2.11503 2.12175 2.10780 2.05337 2.08353 2.12323 2.07602 2.10033 2.17923 2.00354 2.08359 2.10774 2.09178 2.11303 2.09645 2.07370 2.10170 2.05310 2.12837 2.08072 2.09664 2.10551 2.07985 2.06696 2.13608 2.10418 2.08692 2.09209 2.08376 2.10152 2.09790 0.04624 -3.09774 -2.94693 0.19228 -3.11494 0.01333 -0.11731 3.01096 0.76733 -2.40509 -2.93550 0.17527 0.02505 -3.10569 -3.10330 0.04914 -0.06437 3.07967 3.06458 -0.07456 3.13857 0.00954 0.01028 -3.11875 0.03490 -3.13236 -3.11703 -0.00110 3.13009 -0.00597 -0.00082 -3.13688 0.05618 -3.05543 -3.08784 0.08375 3.07414 -0.05344 -0.04256 3.11304 0.00288 -3.13425 3.11978 -0.01735 -3.13909 0.02947 -0.02820 3.14037 -3.12286 0.04528 0.00629 -3.10876 0.00100 -3.13960 3.13713 -0.00347 -0.00268 3.13988 3.13425 -0.00637 3.13184 -0.03610 -0.03686 3.07838 0.00076 3.14139 3.14136 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000019 0.003761 0.000428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.812316e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 11 11 12 12 13 13 14 14 16 16 17 15 10 7 10 18 9 25 26 6 7 11 8 12 9 10 13 14 15 19 16 20 17 21 15 22 17 23 24 1.966 1.2704 1.4036 1.4039 1.025 1.4106 1.0205 1.0185 1.4748 1.4243 1.4249 1.4333 1.4249 1.4325 1.4854 1.4184 1.4127 1.3995 1.0913 1.4052 1.0941 1.404 1.0949 1.4117 1.0941 1.4201 1.0956 1.0949 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 10 9 9 25 6 6 7 5 5 8 3 3 5 6 6 10 4 4 7 2 2 3 5 5 15 6 6 16 8 8 17 9 9 15 1 1 11 12 12 17 13 13 16 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 10 18 18 25 26 26 7 11 11 8 12 12 5 9 9 10 13 13 7 14 14 3 8 8 15 19 19 16 20 20 17 21 21 15 22 22 11 14 14 17 23 23 16 24 24 125.7505 118.582 115.1723 119.3029 117.8521 115.1169 118.1981 123.1093 118.6883 119.5308 122.6669 117.7995 120.0197 118.7982 121.1819 121.5765 120.7656 117.6425 119.3795 121.6513 118.946 120.3481 124.8614 114.7858 119.3872 120.7564 119.8524 121.0641 120.1179 118.8172 120.4175 117.6408 121.9411 119.2237 120.1195 120.6386 119.171 118.4359 122.3761 120.5605 119.5742 119.8652 119.3925 120.4073 120.2001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 18 18 7 7 18 18 25 25 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 13 13 6 6 10 10 4 4 7 7 5 5 19 19 6 6 20 20 8 8 21 21 9 9 22 22 12 12 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 7 7 10 10 10 10 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 5 9 5 9 2 8 2 8 7 14 7 14 8 12 8 12 3 9 3 9 15 19 15 19 10 13 10 13 16 20 16 20 4 14 4 14 2 3 2 3 17 21 17 21 15 22 15 22 1 14 1 14 17 23 17 23 16 24 16 24 1 11 1 11 13 24 13 2.6311 -177.5058 -168.8807 10.9824 -178.4726 0.775 -6.7067 172.5408 44.026 -137.7439 -168.0782 10.1519 1.4432 -177.9374 -177.793 2.8264 -3.6808 176.4594 175.5899 -4.2699 179.8271 0.5538 0.5944 -178.6788 1.9851 -179.4765 -178.6043 -0.066 179.3464 -0.3363 -0.0443 -179.727 3.2013 -175.0769 -176.9372 4.7845 176.1517 -3.0569 -2.4306 178.3608 0.1651 -179.5799 178.7595 -0.9856 -179.8359 1.7063 -1.5984 179.9439 -178.9298 2.5922 0.3501 -178.1279 0.0575 -179.8856 179.7443 -0.1989 -0.151 179.9026 179.5829 -0.3636 179.4333 -2.078 -2.1171 176.3715 0.0408 179.9874 179.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.05589999999984 AuxInfo=1/0/N:16,17,12,13,11,14,15,6,8,5,9,7,10,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s7;s2s3s8;s5;s6;s8;s9;s1s11s14;s12;s13s16;s3;s11;s12;s13;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.175790 0.000000 6.113713 2.253834 0.000000 5.313924 4.905150 2.853242 0.000000 4.185843 4.112065 2.442855 3.768850 0.000000 5.362454 3.656923 2.838561 4.965632 1.467002 0.000000 4.705285 3.562514 1.409645 2.477883 1.413207 2.488240 0.000000 6.632545 2.410046 2.461410 5.148549 2.485353 1.409820 2.857501 0.000000 4.170645 4.722572 2.469936 1.430999 2.467373 3.807432 1.438052 4.294834 0.000000 6.999917 1.218388 1.421833 4.272697 2.898113 2.514567 2.494062 1.475411 3.796663 0.000000 2.857555 5.523942 3.728570 4.250885 1.414196 2.511034 2.439082 3.783506 2.820472 4.311540 0.000000 5.553396 4.831462 4.250289 6.248051 2.518436 1.412017 3.790469 2.424745 4.984141 3.791587 2.949858 0.000000 7.811120 2.879533 3.742808 6.518036 3.784258 2.448969 4.266398 1.409229 5.703334 2.474371 4.959183 2.800901 0.000000 2.862253 5.972531 3.734499 2.457899 2.829426 4.296203 2.447068 5.131921 1.394510 4.940541 2.435100 5.191799 6.515243 0.000000 1.911095 6.285297 4.203275 3.735167 2.421139 3.771207 2.794386 4.906402 2.417126 5.125915 1.382385 4.331709 6.184141 1.403599 0.000000 6.902902 5.070081 5.083202 7.397858 3.787882 2.433579 4.921375 2.791297 6.219632 4.266089 4.339696 1.390071 2.416446 6.543588 5.721300 0.000000 7.928310 4.266763 4.885395 7.519744 4.289984 2.823278 5.119409 2.424189 6.528220 3.756236 5.182756 2.428238 1.389000 7.118338 6.524882 1.405616 0.000000 6.666655 2.452183 1.025728 2.491288 3.360557 3.859313 2.107318 3.384373 2.660270 2.098892 4.537520 5.270623 4.561774 4.039587 4.783023 6.076620 5.787956 0.000000 2.974115 6.166054 4.607561 5.344432 2.169153 2.725705 3.427082 4.126028 3.913964 4.951859 1.093548 2.596709 5.083026 3.427092 2.158126 3.929964 5.007048 5.489472 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22.78077 22.81146 31.48006 31.50213 41.57517 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 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3.448949 6.337830 7.625322 1.094131 2.182755 7.708169 8.280954 4.729170 4.336503 6.150709 8.298838 0.000000 7.488700 6.184204 6.156431 8.377139 4.708666 3.451419 5.927518 3.914737 7.186662 5.398946 5.075914 2.166694 3.430918 7.411211 6.468078 1.095565 2.183222 7.151751 4.515798 2.473327 4.357641 8.468429 0.000000 9.132967 4.941165 5.855544 8.527335 5.431750 3.957403 6.210697 3.443947 7.630986 4.657927 6.343877 3.443961 2.174002 8.282635 7.701209 2.186280 1.094907 6.698580 6.165814 4.334493 2.537505 9.375187 2.516425 0.000000 6.185807 4.487740 2.688141 1.020459 4.124865 5.108324 2.753126 5.033175 2.107189 3.976545 4.829820 6.470520 6.326685 3.294201 4.483926 7.506450 7.452429 2.152380 5.905788 6.870677 6.563231 3.586127 8.524402 8.437167 0.000000 5.409927 5.858396 3.803807 1.018524 4.569964 5.837284 3.357565 6.076174 2.090390 5.200438 4.836322 7.101550 7.458019 2.651459 4.049314 8.300407 8.463889 3.377032 5.909461 7.287301 7.829786 2.475405 9.251000 9.506899 1.720777 0.000000 0.6293037 0.2079812 0.1565408 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7140 NPrTT= 36684 LenC2= 6634 LenP2D= 22603. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 3.48D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -697.762324382248 -697.694123367839 0.068201014409 -697.932284184814 -0.238160816975 -697.977812749074 -0.045528564260 -698.034395368881 -0.056582619806 -698.037515499977 -0.003120131096 -698.038060221440 -0.000544721463 -698.038160800227 -0.000100578787 -698.038166949636 -0.000006149409 -698.038167436946 -0.000000487310 -698.038167506187 -0.000000069241 -698.038167513298 -0.000000007111 -698.038167513836 -0.000000000538 -698.038167513916 -0.000000000080 -698.038167513922 -0.000000000006 -698.038167513931 -0.000000000008 -698.038167514 16 6.863875569815e+02 -3.772187958917e+03 1.311600587996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757428. IVT= 128033 IEndB= 128033 NGot= 402653184 MDV= 241325162 LenX= 241325162 LenY= 241289000 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.65435933e-01 -1.12128974e-01 -5.15815547e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013284286 -0.014633891 0.000349767 0.051990005 0.053967212 0.004125079 -0.007680128 -0.020065287 -0.001121083 0.005080875 -0.010080851 -0.006323433 0.003171378 -0.003251427 -0.000691100 -0.011199440 -0.001453598 0.000599526 -0.004684464 0.011212385 -0.000681374 0.002062362 0.007704711 0.000076415 0.008367113 0.013437009 0.005369691 -0.048984789 -0.029554917 -0.003217177 0.008776842 -0.008107926 -0.000581887 -0.006250070 -0.005277853 0.000135857 0.005143384 0.011069863 0.000270365 -0.006586999 -0.001915497 0.000812140 -0.000446752 0.004224752 0.000493593 0.003622599 -0.011025117 -0.000391143 0.010221289 -0.002390314 -0.000240659 0.002859577 -0.000909490 0.000386266 -0.003894541 0.001158806 0.000089673 0.001398349 -0.002232585 -0.000295617 -0.001396372 0.001002693 0.000139908 -0.002192505 0.001182814 -0.000704789 0.000619112 -0.003043269 -0.000138904 0.003983872 -0.000553677 -0.000099469 0.007409820 0.008751016 -0.003954151 -0.008106230 0.000784439 0.005592503 0.053967212 0.012174016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.048564152525 -698.048570372592 -0.000006220066 -698.048569683466 0.000000689125 -698.048570526015 -0.000000842548 -698.048570535692 -0.000000009678 -698.048570538045 -0.000000002352 -698.048570538269 -0.000000000224 -698.048570538295 -0.000000000026 -698.048570538292 0.000000000004 -698.048570538 9 6.857827444779e+02 -3.756045816598e+03 1.303898749889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757428. IVT= 128033 IEndB= 128033 NGot= 402653184 MDV= 241325162 LenX= 241325162 LenY= 241289000 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= 17955 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 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 -18.737617 -14.054575 -14.031331 -10.010191 -9.975109 -9.970582 -9.968144 -9.941724 -9.940588 -9.930448 -9.927814 -9.923934 -9.922444 -9.921613 -9.919556 -9.917316 -0.955347 -0.890331 -0.852905 -0.805446 -0.792323 -0.751440 -0.719798 -0.702966 -0.678468 -0.675159 -0.609717 -0.595210 -0.576385 -0.547186 -0.522280 -0.515728 -0.503348 -0.469598 -0.465409 -0.443240 -0.421417 -0.419448 -0.407618 -0.405879 -0.399254 -0.392944 -0.361565 -0.359431 -0.351378 -0.347369 -0.340196 -0.322291 -0.311698 -0.306151 -0.295792 -0.264482 -0.258927 -0.242029 -0.239083 -0.212809 -0.209046 -0.189990 -0.084835 -0.076359 -0.051988 -0.045809 -0.017635 0.013732 0.022020 0.036869 0.047800 0.056006 0.072881 0.080215 0.092665 0.103409 0.109972 0.124315 0.128483 0.139305 0.146134 0.158865 0.164424 0.172628 0.183805 0.193969 0.198232 0.202836 0.218560 0.227334 0.240352 0.245401 0.252779 0.262080 0.269016 0.277237 0.279824 0.286824 0.298261 0.306127 0.314147 0.323874 0.327641 0.339141 0.344624 0.358722 0.361208 0.364905 0.367893 0.373344 0.374388 0.377854 0.384995 0.393258 0.400550 0.405634 0.412275 0.419299 0.422101 0.428341 0.444729 0.456607 0.462089 0.464680 0.471357 0.474327 0.499610 0.518145 0.521547 0.527145 0.549768 0.552082 0.581870 0.591296 0.603131 0.611602 0.630971 0.638419 0.653714 0.670800 0.679034 0.697970 0.705108 0.734735 0.753481 0.795221 0.813830 0.829231 0.848466 0.862528 0.869920 0.899677 0.914459 0.932690 0.961564 0.966166 0.980884 0.996125 1.012433 1.029466 1.046866 1.085219 1.104831 1.113790 1.147301 1.164249 1.168493 1.210422 1.241662 1.265817 1.305994 1.403770 1.435642 1.470956 1.494721 1.715492 7.698508 22.231770 22.437326 22.493430 22.550606 22.570565 22.571827 22.626998 22.661399 22.679886 22.697847 22.733893 22.762650 22.792173 31.472559 31.496137 41.571852 29.117554 22.043797 22.047506 15.956015 15.955979 15.953504 15.956752 15.953617 15.952955 15.952397 15.953839 15.955382 15.953227 15.954086 15.955485 15.954057 2.361545 2.000753 1.997503 1.483462 1.410687 1.078959 1.546475 1.633539 1.628601 1.686106 1.494508 1.587326 1.677938 1.518314 1.348113 1.585732 1.260313 1.561040 1.338974 1.403256 1.321539 1.463042 1.421600 1.246703 1.411975 1.279640 1.971350 1.130818 1.555479 1.331462 1.108200 1.555023 1.507441 1.142486 1.291433 1.333855 0.763783 1.067186 1.327883 2.379404 1.410372 1.651402 1.590308 1.520859 1.452878 1.553226 1.577711 1.925811 1.252087 0.417622 0.394411 0.416653 1.362696 1.514563 1.257743 1.490939 1.347932 1.181647 1.429835 2.044949 1.353605 1.316368 1.565963 1.733960 1.512808 1.095401 1.758141 1.496348 1.565751 1.683463 1.185904 1.199337 1.486315 1.312637 1.603661 1.619835 1.530088 1.300488 1.785430 1.347603 1.740302 1.734949 1.650517 1.419662 1.423186 1.582779 1.935967 1.681039 2.120808 1.637847 1.878838 2.091698 1.593578 2.507743 1.940885 2.008289 1.577051 1.684536 1.753617 2.023087 1.480323 2.201885 1.507788 2.139165 2.120618 1.888074 2.202361 2.348292 1.692037 1.870171 1.904912 2.211824 2.732654 2.808925 2.366483 2.510966 3.272709 2.286388 2.295390 2.313552 2.066305 2.608129 2.610867 2.082386 2.426283 2.586463 2.349323 2.445223 2.843508 2.486173 2.592561 2.891261 2.893245 2.998880 2.834607 2.980098 2.821167 2.968178 2.878911 2.755570 2.832982 2.903554 2.802487 2.757877 2.658134 2.912316 2.977428 2.856193 2.998442 2.755874 2.885559 3.239199 3.330228 3.517156 3.166169 5.211315 3.430517 57.408174 57.403724 57.404630 57.405446 57.403370 57.404449 57.405180 57.401660 57.399997 57.398951 57.396634 57.385780 57.378905 80.071478 80.072205 105.842771 6.857827444779D+02 PT2003.400S 2018-03-23T10:58:52.000+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 Br O N N C C C C C C C C C C C C C H H H H H H H H H 0.007853 -0.223646 -0.462121 -0.655002 0.338246 0.298109 0.107161 0.105428 0.266247 0.003886 -0.314681 -0.350650 -0.357777 -0.360722 -0.300662 -0.251306 -0.235506 0.337035 0.233632 0.224701 0.275620 0.244724 0.235711 0.240210 0.294365 0.299144 0.00000 -9.97058 -9.96814 -9.94172 -9.94059 -9.93045 -9.92781 -9.92393 -9.92244 -9.92161 -9.91956 -9.91732 -0.95535 -0.89033 -0.85291 -0.80545 -0.79232 -0.75144 -0.71980 -0.70297 -0.67847 -0.67516 -0.60972 -0.59521 -0.57638 -0.54719 -0.52228 -0.51573 -0.50335 -0.46960 -0.46541 -0.44324 -0.42142 -0.41945 -0.40762 -0.40588 -0.39925 -0.39294 -0.36157 -0.35943 -0.35138 -0.34737 -0.34020 -0.32229 -0.31170 -0.30615 -0.29579 -0.26448 -0.25893 -0.24203 -0.23908 -0.21281 -0.20905 -0.18999 -0.08484 -0.07636 -0.05199 -0.04581 -0.01763 0.01373 0.02202 0.03687 0.04780 0.05601 0.07288 0.08022 0.09267 0.10341 0.10997 0.12432 0.12848 0.13931 0.14613 0.15887 0.16442 0.17263 0.18381 0.19397 0.19823 0.20284 0.21856 0.22733 0.24035 0.24540 0.25278 0.26208 0.26902 0.27724 0.27982 0.28682 0.29826 0.30613 0.31415 0.32387 0.32764 0.33914 0.34462 0.35872 0.36121 0.36491 0.36789 0.37334 0.37439 0.37785 0.38500 0.39326 0.40055 0.40563 0.41228 0.41930 0.42210 0.42834 0.44473 0.45661 0.46209 0.46468 0.47136 0.47433 0.49961 0.51815 0.52155 0.52714 0.54977 0.55208 0.58187 0.59130 0.60313 0.61160 0.63097 0.63842 0.65371 0.67080 0.67903 0.69797 0.70511 0.73473 0.75348 0.79522 0.81383 0.82923 0.84847 0.86253 0.86992 0.89968 0.91446 0.93269 0.96156 0.96617 0.98088 0.99612 1.01243 1.02947 1.04687 1.08522 1.10483 1.11379 1.14730 1.16425 1.16849 1.21042 1.24166 1.26582 1.30599 1.40377 1.43564 1.47096 1.49472 1.71549 7.69851 22.23177 22.43733 22.49343 22.55061 22.57056 22.57183 22.62700 22.66140 22.67989 22.69785 22.73389 22.76265 22.79217 31.47256 31.49614 41.57185 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 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 -18.73762 -14.05458 -14.03133 -10.01019 -9.97511 -9.97058 -9.96814 -9.94172 -9.94059 -9.93045 -9.92781 -9.92393 -9.92244 -9.92161 -9.91956 -9.91732 -0.95535 -0.89033 -0.85291 -0.80545 -0.79232 -0.75144 -0.71980 -0.70297 -0.67847 -0.67516 -0.60972 -0.59521 -0.57638 -0.54719 -0.52228 -0.51573 -0.50335 -0.46960 -0.46541 -0.44324 -0.42142 -0.41945 -0.40762 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0.16698 0.02183 0.29798 0.25685 0.07706 -0.63772 0.09808 -0.10119 0.20304 0.57193 -0.04472 -1.19076 -0.73495 -0.01815 0.63982 0.58853 -0.49042 -0.11422 0.58091 -1.55404 -0.75559 -0.52770 -0.04192 0.60095 0.12973 0.83934 0.55113 -0.26408 -0.03352 0.37595 -0.07200 -0.32010 -0.19978 0.02926 0.12434 -0.09974 0.25047 -0.06138 -0.03232 -0.26906 0.08597 0.63096 -0.27921 -0.09013 -0.27400 -0.01216 -0.00715 0.02591 0.04198 -0.02650 0.00874 0.02395 0.00639 -0.01534 0.02956 0.00016 0.00812 -0.00807 -0.03269 -0.01097 -0.00579 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 N 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 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 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 N 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 1.21393 0.78715 1.16545 1.13571 1.35843 0.37136 0.34817 0.56045 0.02265 0.01855 0.02168 1.13251 0.85919 0.97143 0.86399 1.20990 1.12639 1.04015 0.37413 0.29715 0.38595 1.15915 0.83106 0.82451 0.75923 0.98033 0.99763 1.14408 0.09807 0.17920 0.46277 1.15908 0.83134 0.81426 0.77135 1.01058 0.96550 1.16268 0.28292 0.22165 0.48474 1.17428 0.81381 0.74859 0.45500 0.91224 0.90672 0.80713 -0.14483 -0.23604 0.22750 1.17435 0.81375 0.75160 0.46814 0.90607 0.92732 0.76790 -0.16228 -0.15168 0.21319 1.17427 0.81387 0.75296 0.37019 0.88142 0.88299 0.84006 -0.03281 0.03261 0.20234 1.17431 0.81380 0.74867 0.49705 0.93056 0.89301 0.79582 -0.12002 -0.08215 0.23734 1.17434 0.81401 0.75890 0.33075 0.92416 0.83786 0.81816 -0.13630 -0.06043 0.20695 1.17449 0.81392 0.78723 0.23077 0.83189 0.91633 0.75257 0.18911 0.14810 0.17637 1.17429 0.81398 0.74484 0.55789 0.89677 0.94443 0.80057 0.00352 0.16943 0.23075 1.17435 0.81400 0.75037 0.55462 0.93186 0.92542 0.76372 0.07187 0.12756 0.24212 1.17439 0.81398 0.75506 0.57557 0.92641 0.95242 0.73008 0.10755 0.09902 0.21608 1.17430 0.81406 0.74575 0.55893 0.93473 0.89080 0.81518 0.14242 0.04748 0.24273 1.17449 0.81395 0.74124 0.69942 0.86208 0.83838 0.83105 0.01597 0.01007 0.27126 1.17443 0.81408 0.75654 0.53750 0.92024 0.94052 0.73889 0.00259 0.11679 0.23877 1.17440 0.81414 0.75481 0.54044 0.94262 0.91448 0.75052 0.14151 -0.03769 0.24213 0.48684 0.18054 0.51457 0.24425 0.51816 0.25591 0.50908 0.21241 0.51132 0.24089 0.51544 0.25222 0.51506 0.24829 0.49466 0.19935 0.49419 0.18914 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 Br O N N C C C C C C C C C C C C C H H H H H H H H H -0.003540 -0.260801 -0.436022 -0.704118 0.335592 0.291626 0.082117 0.111612 0.331606 -0.020786 -0.336471 -0.355915 -0.350567 -0.366382 -0.257916 -0.240351 -0.237366 0.332625 0.241176 0.225932 0.278511 0.247784 0.232337 0.236657 0.305993 0.316667 0.00000 -7.70025581e-01 3.97285801e-02 -3.94207514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9572 0.1010 -1.0020 2.2011 -99.5553 -101.6602 -112.5769 -26.0688 0.7905 -3.0207 5.0422 2.9372 -7.9794 -26.0688 0.7905 -3.0207 127.2112 55.4812 -12.5639 -0.6782 39.2013 -10.0069 40.2706 30.5225 -16.8893 4.0514 -4219.2596 -2074.9909 -135.1543 -559.3411 18.3626 -510.4425 -37.7157 29.1671 -0.7203 -1080.7180 -850.5057 -402.9188 -12.1456 18.9009 -87.7127 0 -698.0485705 6.711E-9 4.044E-5 3.7487257,2.1837659,-5.9324917,-19.3814828,0.5877277,-2.2458118 C01 [X(C13H9Br1N2O1)] -0.7700256 0.0397286 -0.3942075 @ -0.000010242 0.000001516 0.000007546 0.000099856 0.000139962 0.000010844 0.000054944 -0.000004551 -0.000002171 0.000007906 -0.000015350 0.000028855 0.000004424 -0.000021587 0.000000555 -0.000035929 0.000007497 0.000003259 0.000014555 0.000027274 -0.000011582 0.000061229 0.000044277 -0.000001588 -0.000026382 -0.000014912 -0.000005393 -0.000174085 -0.000203936 -0.000031051 -0.000005597 -0.000017042 0.000012911 0.000010613 0.000009887 0.000003192 -0.000002353 -0.000034533 -0.000003059 -0.000022900 0.000008331 0.000009127 0.000052320 0.000061930 -0.000005162 0.000002551 0.000004237 0.000001131 -0.000013091 -0.000002803 -0.000002178 0.000013993 0.000005162 0.000009995 -0.000014144 0.000004901 -0.000000542 -0.000001221 -0.000001010 0.000005138 -0.000005771 0.000004071 -0.000004619 0.000002989 -0.000005165 0.000008644 -0.000008829 -0.000003152 0.000002875 -0.000005540 -0.000005168 -0.000002719 0.000003637 -0.000001511 -0.000012501 -0.000002935 0.000011673 -0.000021508 280.05589999999984 AuxInfo=1/0/N:16,17,12,13,11,14,15,6,8,5,9,7,10,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s7;s2s3s8;s5;s6;s8;s9;s1s11s14;s12;s13s16;s3;s11;s12;s13;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000281550 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.05589999999984 0 1 AuxInfo=1/0/N:16,17,12,13,11,14,15,6,8,5,9,7,10,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s7;s2s3s8;s5;s6;s8;s9;s1s11s14;s12;s13s16;s3;s11;s12;s13;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22784.inp" -scrdir="/scratch/" chk=000281550-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281550 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000286 0.000055 0.013707 0.002361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.788170e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.3157720791 189 439 189 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 26 26 26 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 0 280.05589999999984 AuxInfo=1/0/N:16,17,12,13,11,14,15,6,8,5,9,7,10,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s7;s2s3s8;s5;s6;s8;s9;s1s11s14;s12;s13s16;s3;s11;s12;s13;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.316007 0.000000 6.162009 2.320983 0.000000 5.376260 4.886139 2.801567 0.000000 4.253849 4.206228 2.449273 3.765377 0.000000 5.462047 3.727101 2.825772 4.938755 1.474780 0.000000 4.761275 3.634423 1.403596 2.454539 1.424274 2.487687 0.000000 6.738857 2.444861 2.434303 5.091098 2.512591 1.433308 2.854431 0.000000 4.242452 4.757864 2.441199 1.410625 2.488673 3.816682 1.432535 4.284943 0.000000 7.086702 1.270354 1.403911 4.196984 2.938405 2.547632 2.498725 1.485392 3.771342 0.000000 2.916501 5.626173 3.737309 4.261853 1.424879 2.549700 2.450971 3.835820 2.851580 4.360685 0.000000 5.703272 4.890265 4.249593 6.252239 2.544362 1.424892 3.812082 2.447379 5.028188 3.827353 3.022777 0.000000 7.940634 2.877980 3.724122 6.462164 3.819352 2.479139 4.272389 1.418407 5.701881 2.484606 5.026849 2.823707 0.000000 2.915740 6.036086 3.724015 2.465123 2.855561 4.329124 2.450841 5.155294 1.412658 4.946368 2.463185 5.267355 6.552139 0.000000 1.966042 6.368532 4.197221 3.741168 2.438397 3.812551 2.795514 4.949190 2.436364 5.153390 1.399461 4.420175 6.245415 1.411724 0.000000 7.073928 5.110742 5.086308 7.397341 3.828544 2.464004 4.950433 2.819177 6.265993 4.303456 4.427510 1.405221 2.438269 6.627893 5.824047 0.000000 8.092171 4.281134 4.883470 7.495415 4.336851 2.862515 5.144338 2.449435 6.557526 3.785042 5.271383 2.453701 1.404026 7.188200 6.618038 1.420111 0.000000 6.694750 2.490270 1.025045 2.431760 3.362082 3.843331 2.097008 3.350327 2.616309 2.060553 4.536248 5.266387 4.532321 4.011086 4.760628 6.073875 5.776775 0.000000 3.001459 6.299791 4.634389 5.352860 2.193511 2.804372 3.448819 4.223598 3.942512 5.036926 1.091267 2.723064 5.205023 3.443174 2.160952 4.075402 5.154088 5.502769 0.000000 5.021809 5.865037 4.916662 6.533581 2.785600 2.189053 4.193548 3.447479 5.200935 4.728315 2.706236 1.094114 3.917556 5.141530 4.062498 2.157291 3.435982 5.921345 2.044194 0.000000 8.877640 2.508413 4.026752 6.822534 4.668772 3.452494 4.863979 2.156755 6.258142 2.638354 5.964522 3.917950 1.094881 7.256580 7.105868 3.446308 2.190115 4.652632 6.232892 5.011972 0.000000 3.010682 6.932782 4.613539 2.714059 3.949150 5.422563 3.448052 6.220776 2.178059 5.910812 3.448950 6.337830 7.625322 1.094132 2.182756 7.708169 8.280954 4.729170 4.336504 6.150709 8.298838 0.000000 7.488700 6.184204 6.156431 8.377138 4.708666 3.451419 5.927517 3.914737 7.186662 5.398946 5.075913 2.166694 3.430918 7.411211 6.468078 1.095565 2.183222 7.151751 4.515799 2.473328 4.357641 8.468430 0.000000 9.132967 4.941165 5.855544 8.527334 5.431750 3.957403 6.210697 3.443947 7.630985 4.657927 6.343877 3.443961 2.174002 8.282634 7.701209 2.186280 1.094907 6.698580 6.165814 4.334493 2.537505 9.375187 2.516425 0.000000 6.185807 4.487740 2.688141 1.020458 4.124865 5.108324 2.753126 5.033175 2.107188 3.976545 4.829820 6.470520 6.326685 3.294201 4.483926 7.506450 7.452429 2.152381 5.905788 6.870677 6.563231 3.586127 8.524402 8.437167 0.000000 5.409927 5.858396 3.803807 1.018525 4.569964 5.837284 3.357565 6.076174 2.090390 5.200437 4.836322 7.101550 7.458019 2.651459 4.049314 8.300407 8.463889 3.377033 5.909461 7.287301 7.829786 2.475405 9.251000 9.506899 1.720778 0.000000 C13H9BrN2O 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 0 280.05589999999984 AuxInfo=1/0/N:16,17,12,13,11,14,15,6,8,5,9,7,10,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26BrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s7;s2s3s8;s5;s6;s8;s9;s1s11s14;s12;s13s16;s3;s11;s12;s13;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6293037 0.2079812 0.1565408 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7140 NPrTT= 36684 LenC2= 6634 LenP2D= 22603. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 3.48D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -697.778688810025 -697.651762238001 0.126926572023 -697.928482050313 -0.276719812311 -697.993205158520 -0.064723108208 -698.043104010745 -0.049898852224 -698.047701935573 -0.004597924828 -698.048467107077 -0.000765171503 -698.048565374402 -0.000098267325 -698.048573847194 -0.000008472792 -698.048574611969 -0.000000764775 -698.048574720918 -0.000000108949 -698.048574737014 -0.000000016097 -698.048574738943 -0.000000001929 -698.048574739316 -0.000000000373 -698.048574739345 -0.000000000029 -698.048574739346 0.000000000000 -698.048574739 16 6.857827939093e+02 -3.756046035086e+03 1.303898894359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=164757736. IVT= 128341 IEndB= 128341 NGot= 402653184 MDV= 241324854 LenX= 241324854 LenY= 241288692 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652731 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=164637399. 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.38D-15 1.23D-09 XBig12= 7.73D+02 1.67D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.38D-15 1.23D-09 XBig12= 1.81D+02 2.27D+00. 78 vectors produced by pass 2 Test12= 9.38D-15 1.23D-09 XBig12= 1.17D+00 2.24D-01. 78 vectors produced by pass 3 Test12= 9.38D-15 1.23D-09 XBig12= 1.02D-03 3.31D-03. 70 vectors produced by pass 4 Test12= 9.38D-15 1.23D-09 XBig12= 2.36D-07 3.72D-05. 16 vectors produced by pass 5 Test12= 9.38D-15 1.23D-09 XBig12= 2.59D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.23D-09 XBig12= 4.58D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.281 8.948 212.486 0.505 -0.737 64.919 552.942 -14.071 457.532 3.969 -3.695 97.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1560.800S 2018-03-23T11:05:31.000+01:00 -18.73761 -14.05459 -14.03132 -10.01019 -9.97510 -9.97058 -9.96814 -9.94171 -9.94059 -9.93044 -9.92781 -9.92394 -9.92244 -9.92161 -9.91956 -9.91731 -0.95535 -0.89033 -0.85290 -0.80545 -0.79232 -0.75144 -0.71980 -0.70296 -0.67847 -0.67516 -0.60972 -0.59521 -0.57638 -0.54718 -0.52228 -0.51573 -0.50335 -0.46960 -0.46541 -0.44324 -0.42142 -0.41945 -0.40762 -0.40588 -0.39925 -0.39295 -0.36156 -0.35943 -0.35138 -0.34737 -0.34020 -0.32229 -0.31170 -0.30615 -0.29579 -0.26448 -0.25893 -0.24203 -0.23908 -0.21280 -0.20905 -0.18999 -0.08483 -0.07636 -0.05198 -0.04581 -0.01763 0.01373 0.02203 0.03687 0.04777 0.05603 0.07288 0.08021 0.09267 0.10343 0.10997 0.12432 0.12848 0.13931 0.14614 0.15889 0.16444 0.17264 0.18383 0.19404 0.19824 0.20285 0.21858 0.22733 0.24036 0.24551 0.25279 0.26210 0.26904 0.27728 0.27989 0.28687 0.29827 0.30614 0.31415 0.32388 0.32762 0.33916 0.34465 0.35875 0.36121 0.36491 0.36791 0.37334 0.37440 0.37785 0.38504 0.39324 0.40053 0.40564 0.41228 0.41929 0.42210 0.42835 0.44476 0.45661 0.46208 0.46468 0.47135 0.47432 0.49959 0.51815 0.52156 0.52714 0.54975 0.55208 0.58187 0.59128 0.60308 0.61157 0.63097 0.63839 0.65368 0.67081 0.67902 0.69796 0.70511 0.73469 0.75349 0.79525 0.81383 0.82921 0.84846 0.86256 0.86992 0.89968 0.91448 0.93270 0.96160 0.96620 0.98095 0.99623 1.01242 1.02951 1.04686 1.08542 1.10483 1.11380 1.14733 1.16429 1.16858 1.21045 1.24166 1.26582 1.30599 1.40381 1.43563 1.47096 1.49471 1.71549 7.69850 22.23177 22.43733 22.49343 22.55061 22.57057 22.57183 22.62700 22.66140 22.67989 22.69785 22.73390 22.76265 22.79218 31.47257 31.49612 41.57186 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 Br O N N C C C C C C C C C C C C C H H H H H H H H H -0.003545 -0.260838 -0.436096 -0.704219 0.335564 0.291809 0.082028 0.111666 0.331781 -0.020726 -0.336359 -0.356077 -0.350577 -0.366431 -0.257943 -0.240394 -0.237315 0.332647 0.241118 0.225951 0.278506 0.247797 0.232361 0.236633 0.305997 0.316665 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 N N C C C C C C C C C C C C C -0.003545 -0.260838 -0.103449 -0.081557 0.335564 0.291809 0.082028 0.111666 0.331781 -0.020726 -0.095241 -0.130126 -0.072071 -0.118635 -0.257943 -0.008033 -0.000682 0.00000 7.08124928e-01 2.93131235e-01 4.03331065e-01 2.80281225e+02 8.94829530e+00 2.12485662e+02 5.05129537e-01 -7.37478986e-01 6.49193387e+01 -5.8203 -0.0006 -0.0005 0.0002 3.4951 4.9556 48.6086 81.6490 114.5297 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 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 48.6058 81.6485 114.5286 134.5925 160.5426 197.1150 218.6788 234.0159 246.6663 281.0162 312.5781 347.6292 376.3397 423.0472 455.6100 470.6358 473.7012 505.4058 529.4568 559.7400 570.9233 587.7525 627.0324 637.1125 656.0283 709.8157 737.7312 749.6898 784.6532 793.3816 799.3197 846.5873 859.2422 871.7869 893.9285 917.8318 979.4039 1007.2549 1035.4519 1046.2728 1077.8850 1112.3360 1119.3015 1158.8959 1182.0190 1254.0821 1256.2649 1275.4103 1306.4973 1334.0940 1380.4198 1393.0096 1420.7841 1430.2007 1435.0622 1486.0166 1490.2915 1564.1299 1588.2280 1606.7027 1617.2559 1628.5127 1653.0219 3133.6924 3148.2721 3159.9148 3160.3607 3171.4620 3186.9873 3506.0087 3518.7875 3651.3460 7.8254 4.8412 9.2594 4.9013 6.8225 3.7973 3.2870 15.6824 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