Gaussian 09 GINC-KIMIK2079 CBGUSER 000258023 EM64L-G09RevD.01 22-Feb-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 242.02779999999984 0 1 AuxInfo=1/0/N:6,7,14,9,12,8,4,13,5,11,10,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28BrO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3;s1s8s10;s9s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3915.inp" -scrdir="/scratch/" chk=000258023.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 000258023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 14 14 14 11 13 10 13 25 5 6 7 15 8 9 16 17 18 19 20 21 11 22 12 23 11 12 24 14 26 27 28 1.9063 1.2139 1.4233 1.4168 1.0272 1.5162 1.5338 1.5338 1.1219 1.4027 1.4045 1.0954 1.0953 1.0963 1.0963 1.0953 1.0954 1.3908 1.0912 1.3935 1.0914 1.4103 1.4072 1.0972 1.5033 1.0983 1.1037 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 10 13 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 5 5 11 5 5 12 3 3 11 1 1 8 9 9 10 2 2 3 13 13 13 26 26 27 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 25 25 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 11 22 22 12 23 23 11 12 12 8 10 10 10 24 24 3 14 14 26 27 28 27 28 28 125.0538 117.3299 117.6163 110.5548 110.5567 108.7332 111.3918 107.742 107.7413 120.9033 120.053 119.0437 112.0313 111.1432 111.1917 107.3077 107.2681 107.6737 111.1917 111.1429 112.0317 107.6736 107.2682 107.3076 119.5419 120.0747 120.3834 121.4043 119.7821 118.8136 117.9897 123.695 118.3153 120.5042 117.669 121.8268 119.8679 120.1358 119.9963 122.7697 123.8048 113.4255 112.5922 109.6873 112.5894 106.8093 108.0317 106.8093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 25 25 10 10 25 25 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 5 5 22 22 5 5 23 23 3 3 12 12 3 3 11 11 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 11 12 11 12 2 14 2 14 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 12 23 12 23 1 10 1 10 10 24 10 24 1 8 1 8 9 24 9 24 26 27 28 26 27 28 179.9735 -0.0266 -0.0279 179.972 0.0058 -179.9932 -179.9928 0.0082 61.9256 -118.0739 -61.8991 118.1014 -179.9868 0.0137 -64.9665 174.9938 55.0562 58.3761 -61.6637 178.3987 176.3416 56.3019 -63.6357 -55.0485 -174.9858 64.9746 -178.39 61.6727 -58.3669 63.644 -56.2933 -176.3329 179.9998 0.0003 -0.0007 179.9998 179.9997 -0.0003 0.0002 -179.9998 -179.9981 0.001 0.0015 -179.9995 0.0001 179.9992 -179.9999 -0.0009 -0.0017 179.9992 179.9984 -0.0007 -179.9998 0.0012 0.0002 -179.9989 118.7953 0.0086 -118.7763 -61.2057 -179.9924 61.2227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 30949 LenC2= 5720 LenP2D= 19268. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.44D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00318 0.00552 0.00722 0.01025 0.01384 0.01425 0.01427 0.01469 0.01796 0.01994 0.02061 0.02064 0.02091 0.02106 0.02126 0.02143 0.03772 0.04863 0.05458 0.05460 0.05545 0.05546 0.05717 0.07197 0.07476 0.14241 0.15817 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16026 0.16913 0.17870 0.18341 0.21859 0.22759 0.23220 0.23746 0.24647 0.24974 0.25008 0.28016 0.29071 0.29147 0.30958 0.31412 0.31889 0.33215 0.33865 0.33889 0.33945 0.34098 0.34125 0.34187 0.34193 0.34203 0.34205 0.34651 0.34659 0.37473 0.39558 0.41678 0.43083 0.43229 0.44555 0.45619 0.47149 0.48250 0.56364 0.84510 RFO step: Lambda=-1.52342210D-06. 1 2 0.00108080 0.00000086 0.00000079 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.74608 2.39144 2.67601 2.64469 1.93810 2.89147 2.93322 2.93322 2.09494 2.68261 2.67480 2.09043 2.08958 2.08743 2.08743 2.08959 2.09043 2.64991 2.06822 2.66243 2.07224 2.69187 2.68788 2.06290 2.88895 2.08958 2.07705 2.08958 2.24478 2.00457 2.03383 1.94948 1.94950 1.86974 1.93399 1.87855 1.87855 2.10857 2.12173 2.05288 1.93857 1.92803 1.94198 1.87941 1.88212 1.89163 1.94199 1.92802 1.93858 1.89163 1.88212 1.87940 2.09811 2.10160 2.08348 2.13217 2.08077 2.07025 2.09254 2.15130 2.03935 2.05523 2.08760 2.14036 2.10351 2.12103 2.05864 2.16111 2.14291 1.97916 1.94031 1.89561 1.94028 1.90029 1.88636 1.90028 3.14154 -0.00006 -0.00003 3.14156 0.00017 3.14155 -3.14145 -0.00007 1.08871 -2.05285 -1.08838 2.05324 -3.14143 0.00019 -1.10177 3.09709 0.99520 1.08395 -1.00037 -3.10227 3.13368 1.04936 -1.05253 -0.99526 -3.09715 1.10172 3.10222 1.00033 -1.08398 1.05249 -1.04941 -3.13371 -3.14159 -0.00001 -0.00002 3.14155 3.14158 -0.00001 0.00001 -3.14158 3.14159 0.00001 0.00002 -3.14156 0.00001 3.14159 -3.14159 -0.00001 0.00002 -3.14159 -3.14157 0.00001 3.14158 0.00000 -0.00002 3.14159 2.09060 0.00018 -2.09020 -1.05078 -3.14120 1.05160 0.00006 -0.00033 0.00032 0.00022 -0.00006 0.00010 0.00003 0.00003 -0.00002 0.00002 0.00007 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00018 -0.00003 0.00007 0.00000 -0.00006 0.00018 -0.00005 -0.00013 0.00002 0.00002 0.00002 0.00017 -0.00017 0.00000 -0.00002 -0.00002 0.00001 0.00005 -0.00002 -0.00002 0.00006 -0.00006 0.00000 0.00006 0.00005 0.00001 -0.00004 -0.00005 -0.00004 0.00001 0.00005 0.00006 -0.00004 -0.00005 -0.00004 0.00004 -0.00006 0.00001 0.00000 -0.00004 0.00005 -0.00035 0.00028 0.00006 0.00013 -0.00006 -0.00007 -0.00004 -0.00001 0.00005 0.00022 -0.00016 -0.00006 0.00018 -0.00006 0.00019 -0.00009 -0.00015 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00018 -0.00028 -0.00014 0.00053 -0.00007 0.00015 0.00003 0.00003 -0.00014 0.00011 0.00016 0.00014 0.00013 0.00013 0.00013 0.00013 0.00015 0.00021 0.00009 0.00027 0.00005 -0.00007 -0.00010 -0.00003 0.00021 0.00008 0.00008 0.00008 0.00018 0.00011 -0.00029 -0.00003 -0.00003 -0.00013 0.00006 0.00006 0.00006 -0.00002 0.00008 -0.00006 0.00002 0.00007 0.00001 -0.00005 0.00002 -0.00007 0.00001 0.00007 0.00002 -0.00008 0.00002 -0.00005 0.00022 -0.00007 -0.00015 -0.00012 0.00009 0.00003 -0.00057 0.00029 0.00028 0.00031 0.00000 -0.00031 0.00000 -0.00021 0.00021 -0.00002 0.00059 -0.00058 0.00005 0.00022 0.00005 -0.00016 -0.00002 -0.00016 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00149 -0.00149 -0.00144 -0.00150 -0.00150 -0.00145 -0.00135 -0.00135 -0.00131 0.00145 0.00150 0.00150 0.00147 0.00151 0.00151 0.00132 0.00137 0.00137 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 -0.00001 0.00001 0.00003 -0.00005 -0.00003 -0.00001 0.00030 -0.00033 0.00075 0.00009 -0.00008 0.00017 0.00002 0.00002 0.00012 -0.00012 -0.00004 -0.00020 -0.00017 -0.00008 -0.00008 -0.00017 -0.00021 0.00016 -0.00017 -0.00014 -0.00008 0.00015 0.00033 -0.00005 -0.00060 -0.00005 0.00001 -0.00005 -0.00009 -0.00054 0.00063 0.00001 0.00000 0.00014 0.00031 -0.00025 -0.00024 0.00026 -0.00037 0.00011 0.00041 0.00036 -0.00005 -0.00005 -0.00042 -0.00028 -0.00005 0.00037 0.00041 -0.00027 -0.00043 -0.00005 0.00003 -0.00028 0.00025 0.00006 -0.00030 0.00024 -0.00031 0.00022 0.00010 0.00010 0.00007 -0.00018 -0.00012 -0.00002 0.00015 0.00054 -0.00085 0.00031 0.00118 -0.00062 0.00120 -0.00064 -0.00054 -0.00065 0.00000 0.00000 0.00004 0.00004 -0.00034 0.00034 -0.00038 0.00031 0.00019 0.00019 -0.00023 -0.00023 -0.00002 -0.00002 -0.00035 -0.00078 -0.00065 -0.00011 -0.00054 -0.00040 -0.00037 -0.00081 -0.00067 0.00060 0.00073 0.00030 0.00035 0.00049 0.00005 0.00062 0.00075 0.00032 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 -0.00001 0.00000 -0.00001 -0.00010 0.00036 0.00082 -0.00078 -0.00031 0.00015 0.00012 -0.00061 0.00061 0.00063 -0.00015 0.00032 0.00005 0.00005 -0.00002 -0.00001 0.00012 -0.00006 -0.00004 0.00005 0.00005 -0.00004 -0.00006 0.00037 -0.00008 0.00013 -0.00003 0.00007 0.00023 -0.00008 -0.00039 0.00003 0.00009 0.00004 0.00010 -0.00044 0.00034 -0.00002 -0.00002 0.00001 0.00037 -0.00018 -0.00018 0.00024 -0.00029 0.00005 0.00043 0.00043 -0.00004 -0.00010 -0.00040 -0.00035 -0.00005 0.00043 0.00043 -0.00035 -0.00040 -0.00010 0.00026 -0.00035 0.00010 -0.00006 -0.00021 0.00027 -0.00088 0.00051 0.00038 0.00042 0.00007 -0.00049 -0.00012 -0.00023 0.00036 0.00052 -0.00026 -0.00026 0.00123 -0.00040 0.00126 -0.00080 -0.00056 -0.00080 -0.00001 -0.00001 0.00003 0.00003 -0.00036 0.00036 -0.00040 0.00032 0.00021 0.00021 -0.00024 -0.00024 -0.00002 -0.00001 -0.00184 -0.00227 -0.00209 -0.00160 -0.00204 -0.00185 -0.00173 -0.00216 -0.00198 0.00205 0.00223 0.00180 0.00181 0.00200 0.00156 0.00194 0.00212 0.00168 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 -0.00001 0.00000 -0.00001 -0.00012 0.00037 0.00085 -0.00083 -0.00034 0.00014 3.74620 2.39084 2.67662 2.64531 1.93794 2.89179 2.93327 2.93327 2.09491 2.68260 2.67492 2.09037 2.08954 2.08748 2.08748 2.08955 2.09037 2.65028 2.06814 2.66256 2.07221 2.69194 2.68811 2.06282 2.88856 2.08962 2.07714 2.08962 2.24488 2.00413 2.03417 1.94946 1.94948 1.86975 1.93436 1.87837 1.87837 2.10881 2.12144 2.05293 1.93900 1.92846 1.94194 1.87931 1.88172 1.89127 1.94195 1.92845 1.93900 1.89128 1.88171 1.87930 2.09836 2.10125 2.08357 2.13210 2.08056 2.07052 2.09166 2.15181 2.03972 2.05564 2.08767 2.13987 2.10339 2.12080 2.05900 2.16163 2.14265 1.97890 1.94154 1.89522 1.94154 1.89949 1.88580 1.89947 3.14153 -0.00007 0.00001 3.14159 -0.00019 -3.14127 3.14133 0.00025 1.08892 -2.05264 -1.08863 2.05300 -3.14145 0.00017 -1.10361 3.09482 0.99311 1.08235 -1.00241 -3.10412 3.13196 1.04720 -1.05451 -0.99321 -3.09492 1.10352 3.10404 1.00232 -1.08242 1.05443 -1.04729 -3.13203 -3.14159 -0.00002 -0.00002 3.14155 3.14158 -0.00001 0.00001 -3.14157 3.14159 0.00001 0.00002 -3.14156 0.00001 -3.14159 -3.14159 0.00000 0.00002 -3.14159 -3.14157 0.00001 3.14158 -0.00001 -0.00002 3.14158 2.09049 0.00056 -2.08935 -1.05161 -3.14154 1.05174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000081 0.003924 0.001081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499728e-06 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 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 14 14 14 11 13 10 13 25 5 6 7 15 8 9 16 17 18 19 20 21 11 22 12 23 11 12 24 14 26 27 28 1.9823 1.2655 1.4161 1.3995 1.0256 1.5301 1.5522 1.5522 1.1086 1.4196 1.4154 1.1062 1.1058 1.1046 1.1046 1.1058 1.1062 1.4023 1.0945 1.4089 1.0966 1.4245 1.4224 1.0916 1.5288 1.1058 1.0991 1.1058 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 10 13 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 5 5 11 5 5 12 3 3 11 1 1 8 9 9 10 2 2 3 13 13 13 26 26 27 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 25 25 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 11 22 22 12 23 23 11 12 12 8 10 10 10 24 24 3 14 14 26 27 28 27 28 28 128.6165 114.8535 116.53 111.6968 111.6983 107.1281 110.8095 107.6331 107.6329 120.812 121.5664 117.6216 111.0719 110.4678 111.2673 107.6823 107.8374 108.3821 111.2679 110.4676 111.0723 108.3822 107.8374 107.6815 120.2126 120.4131 119.3744 122.1641 119.2193 118.6166 119.8937 123.2604 116.8459 117.7557 119.6107 122.6335 120.5223 121.5263 117.9515 123.8227 122.7797 113.3976 111.1718 108.6107 111.17 108.8785 108.0805 108.8778 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 13 13 25 25 10 10 25 25 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 5 5 22 22 5 5 23 23 3 3 12 12 3 3 11 11 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 10 10 10 10 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 11 12 11 12 2 14 2 14 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 12 23 12 23 1 10 1 10 10 24 10 24 1 8 1 8 9 24 9 24 26 27 28 26 27 179.9967 -0.0035 -0.0016 179.9982 0.0099 -180.0025 180.0082 -0.0042 62.3787 -117.6197 -62.3598 117.6418 -179.9909 0.0108 -63.1267 177.4504 57.0208 62.1057 -57.3172 -177.7467 179.5468 60.1238 -60.3057 -57.024 -177.4538 63.1242 177.7444 57.3145 -62.1075 60.3032 -60.1266 -179.5486 -179.9996 -0.0007 -0.0012 179.9976 179.9991 -0.0007 0.0008 -179.9991 179.9998 0.0006 0.0009 -179.9983 0.0004 -180.0004 -179.9998 -0.0006 0.0011 -179.9997 -179.9987 0.0005 179.9992 0.0 -0.001 179.9998 119.7827 0.0105 -119.7598 -60.2051 -179.9773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:6,7,14,9,12,8,4,13,5,11,10,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28BrO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3;s1s8s10;s9s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.282810 0.000000 2.994744 2.311471 0.000000 5.408275 6.612459 5.764014 0.000000 4.183095 5.212360 4.247851 1.516172 0.000000 5.729039 7.471167 6.462395 1.533844 2.506888 0.000000 5.728768 7.471073 6.462445 1.533845 2.506917 2.534088 0.000000 2.873951 5.270504 3.721812 2.539890 1.402736 3.096077 3.095886 0.000000 4.676326 4.129970 3.752489 2.530642 1.404471 3.576412 3.576646 2.419315 0.000000 2.849522 2.894933 1.423260 4.342293 2.826246 5.093703 5.093754 2.447880 2.423921 0.000000 1.906263 4.291068 2.428752 3.811199 2.413657 4.382022 4.381904 1.390778 2.770368 1.410345 0.000000 4.165045 2.791079 2.495641 3.822328 2.440105 4.747809 4.748007 2.811840 1.393526 1.407231 2.419118 0.000000 4.377144 1.213920 1.416837 6.718940 5.229468 7.492174 7.492134 4.961464 4.408888 2.519814 3.766795 3.017726 0.000000 4.937422 2.400885 2.441517 8.118972 6.610573 8.830710 8.830655 6.163265 5.884752 3.807161 4.850595 4.501148 1.503331 0.000000 6.306719 6.684520 6.218612 1.121915 2.156402 2.158741 2.158731 3.446607 2.584391 4.811180 4.570015 3.977340 6.987545 8.451536 0.000000 5.191892 7.736753 6.419759 2.193898 2.821789 1.095429 2.796616 2.886338 4.085622 5.124573 4.159338 5.078798 7.584771 8.823013 3.093109 0.000000 6.764257 8.454473 7.533987 2.182760 3.465031 1.095335 2.808985 4.129841 4.457744 6.150678 5.450025 5.714827 8.535343 9.896329 2.476036 1.764554 0.000000 5.836052 7.144586 6.283308 2.184072 2.731599 1.096266 3.492984 3.361519 3.500687 4.976841 4.443859 4.564572 7.217579 8.549402 2.525584 1.764855 1.769367 0.000000 5.835454 7.144344 6.283284 2.184073 2.731577 3.492983 1.096267 3.361101 3.501054 4.976827 4.443534 4.564856 7.217411 8.549200 2.525630 3.802008 3.819801 4.340470 0.000000 6.764067 8.454338 7.534021 2.182756 3.465044 2.809052 1.095334 4.129723 4.457892 6.150710 5.449946 5.714957 8.535276 9.896256 2.475965 3.164304 2.640329 3.819814 1.769367 0.000000 5.191694 7.736785 6.419940 2.193903 2.821894 2.796551 1.095428 2.886225 4.085923 5.124748 4.159325 5.079100 7.584860 8.823091 3.093101 2.612741 3.164089 3.802000 1.764856 1.764551 0.000000 2.993557 6.306721 4.587234 2.751459 2.166197 2.974085 2.973688 1.091173 3.412093 3.434355 2.158716 3.903004 5.904656 7.005660 3.826832 2.415257 3.911277 3.447506 3.446797 3.911032 2.414825 0.000000 5.767640 4.547670 4.635234 2.730401 2.164837 3.811371 3.811730 3.410099 1.091426 3.406453 3.861778 2.144572 5.066427 6.568965 2.308600 4.551809 4.502521 3.681879 3.682518 4.502762 4.552189 4.317193 0.000000 5.023897 2.077234 2.755323 4.693926 3.431434 5.642118 5.642385 3.909058 2.163605 2.174435 3.419600 1.097250 2.719770 4.208888 4.645342 6.071201 6.554746 5.366094 5.366522 6.554928 6.071568 5.000229 2.470437 0.000000 2.414651 3.198588 1.027175 6.267896 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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 -18.74572 -14.03835 -10.01198 -9.96165 -9.95896 -9.91361 -9.91121 -9.90956 -9.90449 -9.90265 -9.90138 -9.88143 -9.88142 -0.98549 -0.87043 -0.80300 -0.77020 -0.73181 -0.69472 -0.67596 -0.65556 -0.61973 -0.58672 -0.55708 -0.53200 -0.50760 -0.49449 -0.44927 -0.43249 -0.41776 -0.41366 -0.39636 -0.38878 -0.38040 -0.37785 -0.37654 -0.36175 -0.35692 -0.35261 -0.34187 -0.33051 -0.31899 -0.30348 -0.29470 -0.28695 -0.28510 -0.27132 -0.27097 -0.22497 -0.21291 -0.19563 -0.04862 -0.04285 -0.04064 -0.00347 0.02358 0.04496 0.04713 0.07755 0.09134 0.10164 0.10312 0.11222 0.11246 0.12222 0.13585 0.13623 0.14854 0.15762 0.16821 0.17702 0.18215 0.18353 0.18885 0.19031 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3.742874 3.743383 4.585072 4.590080 4.341622 0.000000 5.118835 2.167559 2.719584 4.758035 3.464381 5.727128 5.727343 3.915961 2.187487 2.161108 3.411588 1.091642 2.753074 4.273955 4.697501 6.118187 6.661000 5.473788 5.474200 6.661200 6.118381 5.010058 2.505116 0.000000 2.540851 3.231195 1.025596 6.305254 4.800449 6.926697 6.926686 3.975143 4.526676 2.068324 2.575135 3.375888 2.071883 2.512050 6.867380 6.689131 8.016183 6.840567 6.840588 8.016171 6.689100 4.648646 5.490154 3.725917 0.000000 4.883966 3.180313 2.750725 8.478722 6.959082 9.034096 9.283827 6.346358 6.351026 4.115067 4.989415 5.000051 2.186527 1.105760 8.873432 8.889967 10.132506 8.730154 9.168562 10.355900 9.154028 7.086256 7.109421 4.821600 2.559382 0.000000 6.110476 2.564790 3.367691 8.965499 7.459437 9.740339 9.740548 7.108847 6.581728 4.661683 5.825758 5.173421 2.148887 1.099130 9.183033 9.764406 10.802564 9.450480 9.450885 10.802761 9.764603 7.986717 7.148944 4.662452 3.581700 1.793681 0.000000 4.884549 3.180174 2.751044 8.478984 6.959348 9.284144 9.034428 6.346734 6.351188 4.115357 4.989825 5.000191 2.186505 1.105760 8.873588 9.154461 10.356208 9.168785 8.730477 10.132832 8.890378 7.086694 7.109509 4.821611 2.559909 1.790071 1.793673 0.000000 0.6396135 0.3162131 0.2222748 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6216 NPrTT= 30949 LenC2= 5709 LenP2D= 19156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.85D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -569.850860502261 -569.825470072048 0.025390430213 -570.085788092114 -0.260318020067 -570.108160273470 -0.022372181356 -570.195853684072 -0.087693410602 -570.198328133111 -0.002474449039 -570.198706351023 -0.000378217911 -570.198795139692 -0.000088788669 -570.198797978195 -0.000002838502 -570.198798218811 -0.000000240616 -570.198798236827 -0.000000018016 -570.198798240320 -0.000000003493 -570.198798240904 -0.000000000584 -570.198798240952 -0.000000000048 -570.198798240952 0.000000000001 -570.198798241 15 5.590737837680e+02 -2.975786348832e+03 1.019497591310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 402653184 MDV= 299363073 LenX= 299363073 LenY= 299334071 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.90284840e-01 6.62474008e-01 1.29890386e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001346934 0.028142109 0.000029829 0.004100420 -0.072173139 -0.000103203 -0.005634278 -0.013113400 -0.000014060 0.001830399 -0.006893173 -0.000007706 0.007953124 -0.011355447 -0.000011844 0.003320324 -0.001707285 0.004861526 0.003321283 -0.001695196 -0.004863578 0.004491171 0.006516171 0.000009640 0.003198804 -0.001942659 -0.000000868 -0.018895184 0.007633538 0.000001754 0.002778833 -0.010069378 -0.000009033 -0.008683876 -0.014589041 -0.000016202 0.005476818 0.067999839 0.000104168 -0.018667788 0.000042660 -0.000012855 -0.003047541 0.007872838 0.000009090 -0.000846145 0.006944133 -0.000973048 0.006967987 -0.001725607 -0.000336888 -0.002733201 -0.002308929 0.004631044 -0.002728452 -0.002296498 -0.004639404 0.006967429 -0.001726859 0.000338331 -0.000844965 0.006942209 0.000989775 0.000589691 0.002496307 0.000003267 0.001813823 -0.002553509 -0.000001941 0.001917176 0.006030786 0.000006654 0.002097670 -0.003377974 -0.000009708 0.001754077 0.003836214 0.003605625 0.003093411 -0.000771679 0.000000561 0.001755923 0.003842968 -0.003590927 0.072173139 0.012402009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.209054909323 -570.209202647762 -0.000147738439 -570.209193839641 0.000008808121 -570.209206027924 -0.000012188283 -570.209206239936 -0.000000212012 -570.209206304253 -0.000000064317 -570.209206313978 -0.000000009725 -570.209206315183 -0.000000001205 -570.209206315320 -0.000000000137 -570.209206315307 0.000000000013 -570.209206315 10 5.584569968560e+02 -2.952846229746e+03 1.008324139167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 402653184 MDV= 299363073 LenX= 299363073 LenY= 299334071 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= 14365 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 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 -18.745370 -14.048978 -10.015828 -9.970548 -9.969169 -9.920469 -9.920083 -9.915305 -9.910936 -9.909567 -9.909239 -9.888144 -9.888133 -0.958659 -0.874331 -0.798617 -0.761865 -0.730671 -0.694743 -0.676624 -0.656709 -0.617925 -0.591373 -0.560577 -0.537121 -0.509888 -0.496642 -0.445888 -0.428944 -0.413941 -0.413577 -0.397808 -0.387531 -0.379086 -0.376521 -0.375544 -0.361367 -0.359690 -0.351711 -0.342204 -0.325333 -0.319794 -0.304674 -0.298453 -0.290168 -0.282321 -0.271877 -0.271171 -0.227687 -0.210533 -0.200433 -0.061231 -0.058641 -0.048677 -0.010471 0.020769 0.044627 0.045217 0.072570 0.088548 0.091787 0.100286 0.107951 0.109460 0.119458 0.131434 0.132150 0.145100 0.150703 0.164169 0.165636 0.174130 0.175214 0.183304 0.184901 0.190038 0.199713 0.209198 0.214906 0.224024 0.242309 0.249628 0.249770 0.267693 0.273070 0.274803 0.278541 0.289135 0.297877 0.303918 0.314019 0.325793 0.325895 0.341758 0.347639 0.361483 0.366822 0.368545 0.382070 0.385068 0.390363 0.421322 0.423050 0.425179 0.427094 0.431174 0.446339 0.446937 0.469358 0.494407 0.499254 0.500259 0.520712 0.536377 0.541914 0.556363 0.570669 0.591479 0.623362 0.632392 0.657384 0.693203 0.706081 0.751081 0.761657 0.794279 0.821140 0.833691 0.873853 0.877282 0.929027 0.934256 0.947681 0.957577 0.987141 1.007418 1.033237 1.047347 1.066526 1.072562 1.087392 1.089097 1.105638 1.124223 1.130463 1.147675 1.189051 1.227785 1.237384 1.270085 1.303111 1.390739 1.415265 1.466321 1.671507 8.114983 22.296927 22.405977 22.526251 22.560347 22.605180 22.607741 22.619473 22.647611 22.680870 22.721751 22.786768 31.491811 41.536971 29.117438 22.044378 15.958881 15.956362 15.955896 15.953569 15.955116 15.958808 15.954424 15.954000 15.954868 15.956538 15.957740 2.455013 2.066228 1.407289 0.932726 1.387556 1.508176 1.524988 1.585317 1.349614 1.529540 1.461001 1.586543 1.379614 1.410062 1.284909 1.417303 1.089246 1.306375 1.265102 1.128793 1.156417 1.214095 0.988223 1.076231 1.253911 2.087019 1.009375 1.282737 1.275767 1.185589 1.299556 1.225140 0.941323 0.847297 1.577366 1.107618 2.386641 1.560778 1.460786 1.820246 1.402899 1.914297 0.562989 0.246322 0.310938 1.103092 1.100122 1.758031 1.250372 1.099631 0.957619 1.367165 1.074880 1.326829 0.917216 1.420193 1.134996 1.388352 1.455864 1.158704 1.236566 1.019633 1.087305 1.585488 1.225119 1.297725 1.257871 1.470552 1.203572 1.522940 1.258559 1.621231 1.256537 1.480961 1.466187 1.439111 1.572218 1.415721 1.026391 1.353715 1.745262 1.293674 1.423055 1.517496 2.243637 2.126570 1.994861 2.696053 1.865087 2.726255 1.972321 1.659760 2.222522 1.144499 1.835406 1.954514 1.630450 3.237968 1.504821 2.217048 1.675051 2.070843 2.056558 2.403813 2.087491 3.184262 2.299501 2.192778 2.200092 2.347549 2.189678 2.658064 2.481789 2.242676 2.932940 2.920552 2.833425 2.809674 2.921611 3.177157 2.950678 2.824162 2.875833 2.934269 2.530733 2.624442 2.865105 2.844535 2.679250 2.559074 2.566353 3.008974 2.781396 2.742718 2.530560 2.586574 2.859766 2.729595 2.929884 3.575393 3.323740 4.968097 3.566554 57.407244 57.404806 57.410836 57.405105 57.396861 57.392314 57.397268 57.390927 57.380878 57.394805 57.382208 80.072433 105.846258 5.584569968560D+02 PT951.600S 2018-02-22T12:56:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O N C C C C C C C C C C C H H H H H H H H H H H H H H 0.007849 -0.222073 -0.467589 -0.244836 0.619652 -0.705467 -0.705477 -0.380270 -0.503130 0.649413 -0.544749 -0.317177 0.229707 -0.819365 0.212481 0.213162 0.218729 0.232903 0.232906 0.218731 0.213147 0.252352 0.243056 0.314432 0.297616 0.245222 0.263533 0.245240 0.00000 -9.92047 -9.92008 -9.91530 -9.91094 -9.90957 -9.90924 -9.88814 -9.88813 -0.95866 -0.87433 -0.79862 -0.76187 -0.73067 -0.69474 -0.67662 -0.65671 -0.61792 -0.59137 -0.56058 -0.53712 -0.50989 -0.49664 -0.44589 -0.42894 -0.41394 -0.41358 -0.39781 -0.38753 -0.37909 -0.37652 -0.37554 -0.36137 -0.35969 -0.35171 -0.34220 -0.32533 -0.31979 -0.30467 -0.29845 -0.29017 -0.28232 -0.27188 -0.27117 -0.22769 -0.21053 -0.20043 -0.06123 -0.05864 -0.04868 -0.01047 0.02077 0.04463 0.04522 0.07257 0.08855 0.09179 0.10029 0.10795 0.10946 0.11946 0.13143 0.13215 0.14510 0.15070 0.16417 0.16564 0.17413 0.17521 0.18330 0.18490 0.19004 0.19971 0.20920 0.21491 0.22402 0.24231 0.24963 0.24977 0.26769 0.27307 0.27480 0.27854 0.28913 0.29788 0.30392 0.31402 0.32579 0.32590 0.34176 0.34764 0.36148 0.36682 0.36854 0.38207 0.38507 0.39036 0.42132 0.42305 0.42518 0.42709 0.43117 0.44634 0.44694 0.46936 0.49441 0.49925 0.50026 0.52071 0.53638 0.54191 0.55636 0.57067 0.59148 0.62336 0.63239 0.65738 0.69320 0.70608 0.75108 0.76166 0.79428 0.82114 0.83369 0.87385 0.87728 0.92903 0.93426 0.94768 0.95758 0.98714 1.00742 1.03324 1.04735 1.06653 1.07256 1.08739 1.08910 1.10564 1.12422 1.13046 1.14767 1.18905 1.22779 1.23738 1.27008 1.30311 1.39074 1.41526 1.46632 1.67151 8.11498 22.29693 22.40598 22.52625 22.56035 22.60518 22.60774 22.61947 22.64761 22.68087 22.72175 22.78677 31.49181 41.53697 1 2 3 4 5 6 7 8 9 10 11 12 13 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21424 0.78808 1.32587 0.97614 1.36059 0.50865 0.22072 0.56259 0.02399 0.00885 0.02296 1.13252 0.85920 0.97359 0.86235 1.32945 1.03531 1.01308 0.44539 0.21885 0.38744 1.15913 0.83111 0.82365 0.74457 0.96286 1.00046 1.16151 0.10613 0.16053 0.48281 1.17432 0.81409 0.72197 0.61360 0.84895 0.91414 0.85589 0.06598 0.19938 0.03724 1.17442 0.81396 0.75775 0.39491 0.91117 0.90242 0.76174 -0.15865 -0.35988 0.20683 1.17427 0.81433 0.72640 0.69224 0.90770 0.91029 0.88052 0.20833 0.21059 0.16535 1.17427 0.81433 0.72639 0.69225 0.90765 0.91018 0.88069 0.20825 0.21038 0.16564 1.17434 0.81395 0.75075 0.54073 0.90699 0.94072 0.78123 0.10857 0.12899 0.22732 1.17439 0.81400 0.75029 0.57652 0.91796 0.93587 0.76018 0.11583 0.17866 0.25375 1.17435 0.81405 0.76204 0.30197 0.81986 0.93587 0.82672 -0.10587 -0.32778 0.18573 1.17449 0.81385 0.73367 0.78864 0.93404 0.73570 0.86126 0.21110 -0.04823 0.29384 1.17435 0.81403 0.75217 0.55158 0.94558 0.91461 0.76313 0.08602 0.09659 0.23621 1.17458 0.81418 0.79419 0.24789 0.88514 0.85415 0.72739 0.07859 0.04848 0.16290 1.17418 0.81430 0.72465 0.72904 0.88117 0.93235 0.92673 0.17451 0.23609 0.20378 0.51758 0.26766 0.51145 0.27720 0.51078 0.27445 0.51073 0.25953 0.51073 0.25953 0.51078 0.27445 0.51145 0.27720 0.51303 0.23563 0.51523 0.24667 0.50333 0.18142 0.48888 0.20267 0.50483 0.25471 0.50498 0.22773 0.50483 0.25470 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.012691 -0.257183 -0.432764 -0.245551 0.595319 -0.690015 -0.690027 -0.373577 -0.477452 0.613062 -0.498357 -0.334261 0.212494 -0.796807 0.214758 0.211352 0.214763 0.229732 0.229734 0.214763 0.211348 0.251341 0.238097 0.315256 0.308449 0.240457 0.267287 0.240473 0.00000 3.85230713e-01 6.94610085e-01 9.28383699e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9792 1.7655 0.0024 2.0189 -80.1327 -96.5681 -96.4099 -12.5386 -0.0063 -0.0046 10.9042 -5.5312 -5.3730 -12.5386 -0.0063 -0.0046 -22.1720 -78.5683 -0.2424 18.8097 10.8934 -0.0328 -4.3586 -28.8120 -0.0601 0.0383 -3922.3086 -1318.8687 -287.8759 -65.6113 -0.8101 28.0787 -0.5395 -0.8158 -0.6492 -974.9949 -763.1580 -285.2648 -0.2829 -0.3186 22.6758 0 -570.2092063 9.946E-9 1.179E-4 8.1069896,-4.112297,-3.9946925,-9.3221222,-0.0046607,-0.003421 C01[X(C11H14Br1N1O1)] 0.3852307 0.6946101 0.0009284 @ -0.000059201 0.000039454 0.000000079 -0.000189904 0.000316351 -0.000011139 -0.000237637 0.000393082 -0.000006426 0.000048613 -0.000084658 0.000000242 0.000004640 0.000106537 0.000000050 0.000007485 0.000001136 -0.000105111 0.000007746 0.000001062 0.000104974 0.000096997 -0.000076676 0.000000086 -0.000011125 -0.000095343 -0.000000121 0.000332725 -0.000088847 -0.000000436 -0.000249334 0.000141476 0.000000235 -0.000016812 -0.000141552 -0.000000998 -0.000106886 -0.000467141 0.000028917 0.000456101 -0.000075765 -0.000008308 0.000024797 0.000013812 0.000000034 0.000017383 -0.000023456 0.000050856 -0.000011879 -0.000006444 0.000053771 -0.000003643 0.000012649 0.000031335 -0.000003612 0.000012658 -0.000031377 -0.000011889 -0.000006100 -0.000053844 0.000016964 -0.000023628 -0.000051001 0.000007930 -0.000048281 0.000000048 0.000035346 0.000016882 -0.000000054 0.000053577 0.000019226 0.000000629 0.000099970 -0.000040764 -0.000001398 -0.000139018 0.000047541 -0.000027232 -0.000027329 0.000008158 -0.000000335 -0.000142005 0.000048629 0.000026523 242.02779999999984 AuxInfo=1/0/N:6,7,14,9,12,8,4,13,5,11,10,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28BrO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3;s1s8s10;s9s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000258023 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.02779999999984 0 1 AuxInfo=1/0/N:6,7,14,9,12,8,4,13,5,11,10,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28BrO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3;s1s8s10;s9s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4355.inp" -scrdir="/scratch/" chk=000258023-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 000258023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000517 0.000125 0.013002 0.004507 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.017867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.8558994826 169 387 169 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:6,7,14,9,12,8,4,13,5,11,10,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28BrO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3;s1s8s10;s9s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.485202 0.000000 3.148997 2.351969 0.000000 5.464914 6.784325 5.830319 0.000000 4.257553 5.362901 4.300296 1.530100 0.000000 5.797512 7.666289 6.559439 1.552192 2.550796 0.000000 5.797337 7.666480 6.559481 1.552193 2.550818 2.555479 0.000000 2.912929 5.396412 3.759358 2.565462 1.419577 3.154523 3.154390 0.000000 4.763677 4.261135 3.774116 2.571417 1.415444 3.638769 3.638954 2.425253 0.000000 2.957922 2.988210 1.416084 4.415012 2.884913 5.193515 5.193562 2.479890 2.458381 0.000000 1.982342 4.398644 2.458681 3.852580 2.446421 4.454285 4.454209 1.402273 2.781778 1.424474 0.000000 4.270252 2.908225 2.497550 3.877072 2.472186 4.826656 4.826817 2.824375 1.408898 1.422365 2.425327 0.000000 4.501983 1.265498 1.399508 6.819028 5.310654 7.615718 7.615801 5.009943 4.476993 2.537252 3.797166 3.071109 0.000000 5.024593 2.456317 2.448470 8.221608 6.695782 8.953172 8.953250 6.204495 5.967560 3.827781 4.871971 4.571881 1.528768 0.000000 6.351939 6.834794 6.255730 1.108591 2.137592 2.163510 2.163508 3.444969 2.601687 4.857754 4.584006 4.009621 7.070437 8.544356 0.000000 5.209531 7.894230 6.483643 2.206286 2.843979 1.106210 2.833041 2.917862 4.119668 5.187264 4.198979 5.123647 7.664827 8.893825 3.096346 0.000000 6.819295 8.667123 7.637655 2.198262 3.508528 1.105761 2.785077 4.181687 4.533887 6.256883 5.520166 5.807136 8.672691 10.032259 2.504624 1.785911 0.000000 5.964526 7.365307 6.418422 2.207559 2.798324 1.104623 3.524379 3.456001 3.579818 5.113146 4.557887 4.669779 7.378062 8.715595 2.517221 1.786756 1.792561 0.000000 5.964276 7.365678 6.418532 2.207567 2.798386 3.524381 1.104622 3.455829 3.580163 5.113263 4.557797 4.670094 7.378244 8.715770 2.517209 3.854878 3.797396 4.383157 0.000000 6.819130 8.667305 7.637693 2.198261 3.508545 2.785053 1.105762 4.181576 4.534047 6.256923 5.520097 5.807280 8.672771 10.032333 2.504636 3.161534 2.556812 3.797387 1.792562 0.000000 5.209315 7.894405 6.483669 2.206291 2.843992 2.833060 1.106210 2.917702 4.119826 5.187295 4.198879 5.123789 7.664894 8.893887 3.096347 2.661919 3.161594 3.854883 1.786756 1.785902 0.000000 2.972134 6.427285 4.619394 2.782126 2.187706 3.036788 3.036524 1.094456 3.427435 3.459234 2.160974 3.918571 5.941567 7.025722 3.836021 2.457527 3.961418 3.544014 3.543660 3.961194 2.457181 0.000000 5.860257 4.671917 4.654043 2.773478 2.172865 3.871210 3.871491 3.422260 1.096581 3.441482 3.878296 2.160417 5.138911 6.664213 2.339089 4.589843 4.584816 3.742874 3.743384 4.585073 4.590080 4.341622 0.000000 5.118835 2.167559 2.719584 4.758035 3.464381 5.727127 5.727343 3.915961 2.187487 2.161109 3.411588 1.091642 2.753074 4.273955 4.697500 6.118187 6.661000 5.473788 5.474200 6.661200 6.118381 5.010058 2.505116 0.000000 2.540852 3.231194 1.025596 6.305255 4.800449 6.926697 6.926686 3.975143 4.526675 2.068324 2.575135 3.375888 2.071882 2.512050 6.867380 6.689130 8.016184 6.840567 6.840588 8.016171 6.689100 4.648647 5.490154 3.725917 0.000000 4.883967 3.180314 2.750725 8.478723 6.959082 9.034096 9.283827 6.346359 6.351027 4.115067 4.989415 5.000051 2.186528 1.105761 8.873432 8.889967 10.132507 8.730154 9.168563 10.355900 9.154029 7.086256 7.109422 4.821601 2.559381 0.000000 6.110476 2.564790 3.367690 8.965499 7.459437 9.740338 9.740548 7.108846 6.581728 4.661683 5.825757 5.173421 2.148887 1.099129 9.183032 9.764405 10.802564 9.450480 9.450885 10.802761 9.764603 7.986717 7.148943 4.662452 3.581699 1.793681 0.000000 4.884549 3.180174 2.751043 8.478985 6.959348 9.284143 9.034427 6.346734 6.351187 4.115356 4.989825 5.000191 2.186505 1.105760 8.873587 9.154460 10.356209 9.168785 8.730477 10.132832 8.890378 7.086694 7.109509 4.821611 2.559909 1.790072 1.793673 0.000000 C11H14BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:6,7,14,9,12,8,4,13,5,11,10,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:28BrO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s3;s1s8s10;s9s10;s2s3;s13;s4;s6;s6;s6;s7;s7;s7;s8;s9;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6396136 0.3162131 0.2222748 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= 6216 NPrTT= 30949 LenC2= 5709 LenP2D= 19156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.85D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -569.871946304156 -569.223042679068 0.648903625088 -569.790768084065 -0.567725404997 -570.072909450380 -0.282141366315 -570.182725005909 -0.109815555529 -570.204957851716 -0.022232845807 -570.208873184629 -0.003915332913 -570.209164506914 -0.000291322286 -570.209189882225 -0.000025375311 -570.209197680531 -0.000007798305 -570.209198572681 -0.000000892150 -570.209198616504 -0.000000043823 -570.209198625490 -0.000000008987 -570.209198626224 -0.000000000734 -570.209198626300 -0.000000000076 -570.209198626298 0.000000000002 -570.209198626 16 5.584572562072e+02 -2.952846861083e+03 1.008324506766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746807. IVT= 106597 IEndB= 106597 NGot= 402653184 MDV= 299362793 LenX= 299362793 LenY= 299333791 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652731 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105648616. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 6.92D-15 1.15D-09 XBig12= 3.66D+02 1.38D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.92D-15 1.15D-09 XBig12= 9.34D+01 1.89D+00. 84 vectors produced by pass 2 Test12= 6.92D-15 1.15D-09 XBig12= 4.03D-01 8.21D-02. 84 vectors produced by pass 3 Test12= 6.92D-15 1.15D-09 XBig12= 2.43D-04 2.26D-03. 53 vectors produced by pass 4 Test12= 6.92D-15 1.15D-09 XBig12= 2.78D-08 1.94D-05. 9 vectors produced by pass 5 Test12= 6.92D-15 1.15D-09 XBig12= 2.07D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 6.92D-15 1.15D-09 XBig12= 5.00D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.663 -2.750 162.242 -0.001 0.002 80.684 334.540 -3.605 334.942 0.000 0.001 119.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1251.700S 2018-02-22T13:02:39.000+01:00 -18.74536 -14.04897 -10.01582 -9.97054 -9.96917 -9.92046 -9.92008 -9.91530 -9.91092 -9.90955 -9.90923 -9.88815 -9.88813 -0.95865 -0.87433 -0.79862 -0.76185 -0.73067 -0.69474 -0.67662 -0.65670 -0.61793 -0.59137 -0.56057 -0.53712 -0.50989 -0.49664 -0.44588 -0.42894 -0.41394 -0.41358 -0.39780 -0.38753 -0.37908 -0.37652 -0.37554 -0.36136 -0.35969 -0.35170 -0.34221 -0.32533 -0.31979 -0.30467 -0.29845 -0.29017 -0.28231 -0.27188 -0.27116 -0.22768 -0.21053 -0.20043 -0.06122 -0.05864 -0.04867 -0.01047 0.02076 0.04460 0.04524 0.07257 0.08856 0.09179 0.10029 0.10796 0.10945 0.11946 0.13145 0.13215 0.14509 0.15072 0.16417 0.16565 0.17414 0.17522 0.18335 0.18489 0.19004 0.19971 0.20921 0.21490 0.22404 0.24235 0.24963 0.24979 0.26770 0.27308 0.27492 0.27854 0.28915 0.29791 0.30395 0.31404 0.32581 0.32592 0.34179 0.34765 0.36153 0.36681 0.36856 0.38208 0.38510 0.39037 0.42136 0.42306 0.42519 0.42711 0.43118 0.44637 0.44693 0.46938 0.49442 0.49926 0.50029 0.52072 0.53637 0.54194 0.55640 0.57067 0.59146 0.62336 0.63240 0.65740 0.69320 0.70608 0.75112 0.76166 0.79428 0.82114 0.83372 0.87386 0.87728 0.92902 0.93426 0.94768 0.95759 0.98714 1.00743 1.03325 1.04735 1.06653 1.07256 1.08740 1.08909 1.10564 1.12422 1.13053 1.14771 1.18905 1.22778 1.23739 1.27017 1.30311 1.39075 1.41527 1.46631 1.67150 8.11497 22.29693 22.40598 22.52626 22.56035 22.60518 22.60774 22.61947 22.64762 22.68087 22.72176 22.78677 31.49181 41.53698 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.012726 -0.257271 -0.432843 -0.245461 0.595459 -0.690125 -0.690138 -0.373722 -0.477478 0.613318 -0.498201 -0.334489 0.212600 -0.796782 0.214771 0.211376 0.214778 0.229741 0.229744 0.214778 0.211373 0.251384 0.238064 0.315220 0.308442 0.240441 0.267290 0.240457 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 Br O N C C C C C C C C C C C -0.012726 -0.257271 -0.124400 -0.030690 0.595459 -0.034230 -0.034244 -0.122338 -0.239414 0.613318 -0.498201 -0.019269 0.212600 -0.048594 0.00000 3.14315769e-01 7.29354751e-01 -2.57969103e-05 2.11663325e+02 -2.75017537e+00 1.62241606e+02 -5.41037533e-04 1.52076802e-03 8.06841429e+01 -74.7360 -12.0506 -3.2083 -0.0002 0.0006 0.0006 1.6374 24.1331 58.4932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -74.7332 23.8043 58.4922 65.3256 111.8482 116.5977 122.9309 148.0742 215.5913 217.2829 244.3802 254.6296 258.8720 302.4131 357.2425 399.9464 415.3844 438.1422 461.8331 520.0441 577.7701 611.0210 623.5385 656.5137 691.9539 735.7725 746.8529 837.3463 861.6853 879.9477 893.1996 917.3201 934.2224 955.2206 986.6572 987.1346 1018.8202 1032.2804 1065.7313 1113.5177 1125.9344 1161.9200 1214.2003 1224.9388 1250.3204 1289.8492 1306.4868 1318.3329 1369.8144 1376.2297 1377.4693 1395.5432 1404.7130 1442.7808 1466.5377 1467.2427 1467.5644 1467.8730 1480.0673 1487.3352 1513.5980 1565.5260 1617.0397 1633.3009 2974.0083 2976.9734 2983.9385 2988.5253 3065.9725 3073.9218 3073.9230 3079.3104 3083.4428 3129.5554 3137.7895 3153.6456 3186.8251 3474.8436 1.0368 2.8845 3.5805 5.8194 5.0396 3.5390 5.3872 4.3272 4.3136 1.0458 1.7468 1.9202 4.0402 4.1297 3.0132 5.4187 4.1719 3.3791 3.1613 3.2376 3.2544 3.1543 3.6820 7.1569 1.2198 3.2658 4.3040 4.4966 1.3950 1.4933 2.6565 1.1823 6.4838 1.4509 1.7306 1.3459 2.8504 1.6615 1.5251 2.5243 1.7145 1.5465 1.6532 3.2003 1.4769 2.3560 1.3290 2.0475 2.8530 1.2918 1.1944 1.2653 3.0142 1.2931 1.0465 1.0498 1.6848 1.0454 1.0519 1.1044 2.6904 4.6445 7.1338 4.9408 1.0350 1.0355 1.0842 1.0382 1.1000 1.0989 1.0985 1.1006 1.0999 1.0909 1.0982 1.0915 1.0941 1.0764 0.0034 0.0010 0.0072 0.0146 0.0371 0.0283 0.0480 0.0559 0.1181 0.0291 0.0615 0.0734 0.1595 0.2225 0.2266 0.5107 0.4241 0.3822 0.3973 0.5159 0.6401 0.6938 0.8435 1.8174 0.3441 1.0417 1.4145 1.8576 0.6103 0.6813 1.2487 0.5862 3.3341 0.7800 0.9926 0.7727 1.7432 1.0432 1.0206 1.8441 1.2806 1.2302 1.4360 2.8293 1.3603 2.3094 1.3365 2.0967 3.1541 1.4415 1.3352 1.4519 3.5043 1.5859 1.3261 1.3316 2.1379 1.3272 1.3577 1.4395 3.6315 6.7068 10.9904 7.7656 5.3935 5.4070 5.6879 5.4632 6.0921 6.1176 6.1155 6.1489 6.1613 6.2948 6.3707 6.3960 6.5469 7.6579 0.2247 0.0000 0.1630 11.1667 5.2556 0.4476 0.1788 0.4302 1.5250 0.0051 1.4380 1.4376 0.4960 1.3837 4.2112 0.6648 1.0402 9.9923 4.3106 7.2337 3.5765 15.3702 3.8730 9.7632 47.1681 21.2297 33.5637 4.8996 42.6476 10.6342 7.7351 4.4663 9.6683 0.0006 23.0444 3.6577 29.7013 8.3974 24.5734 1.5843 3.9111 0.4899 10.0795 60.7941 11.9129 62.1474 0.6872 57.5108 110.2399 82.9974 15.7275 0.7857 49.1577 89.7737 19.9639 1.3434 3.4578 4.6020 11.7882 24.1597 467.0133 61.5824 58.5060 98.3100 29.2414 34.8304 16.0631 6.8954 1.0697 84.1410 34.7844 23.9293 42.4130 15.8319 7.8761 4.0608 9.3314 51.5187 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 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