Gaussian 09 GINC-KIMIK2027 CBGUSER 000244158 EM64L-G09RevD.01 19-Jan-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 234.00579999999985 0 1 AuxInfo=1/0/N:12,13,7,10,6,11,5,9,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6s8;s7s8;s3s4;s11;s2;s6;s7;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21606.inp" -scrdir="/scratch/" chk=000244158.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 11 12 12 12 13 13 13 9 8 13 11 5 11 17 6 7 9 14 10 15 9 10 16 12 18 19 20 21 22 23 1.904 1.3881 1.4524 1.2132 1.4294 1.4165 1.0221 1.412 1.4097 1.3932 1.0899 1.3907 1.0981 1.4025 1.4043 1.0909 1.5026 1.0984 1.1044 1.0981 1.0934 1.0927 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 11 4 4 6 5 5 9 5 5 10 2 2 9 1 1 6 7 7 8 3 3 4 11 11 11 18 18 19 2 2 2 21 21 22 2 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 12 12 12 13 13 13 13 13 13 13 11 17 17 6 7 7 9 14 14 10 15 15 9 10 10 6 8 8 8 16 16 4 12 12 18 19 20 19 20 20 21 22 23 22 23 23 114.0983 126.0259 115.4917 118.4823 117.1649 122.4731 120.3618 119.3094 120.7148 119.9756 119.7758 120.2464 119.9777 121.026 118.4185 120.3208 119.4592 120.2532 120.2849 119.9463 120.9062 119.1412 122.4285 124.0417 113.5297 112.6312 109.6287 112.756 106.6566 108.1294 106.6929 110.68 109.8338 101.7596 111.6932 111.021 111.4378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 11 11 17 17 5 5 17 17 4 4 7 7 4 4 6 6 5 5 14 14 5 5 15 15 2 2 10 10 2 2 9 9 3 3 3 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 13 13 13 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 10 21 22 23 6 7 6 7 3 12 3 12 9 14 9 14 10 15 10 15 1 8 1 8 8 16 8 16 1 6 1 6 7 16 7 16 18 19 20 18 19 20 -88.6364 96.9135 59.7258 -64.0647 177.774 177.8929 -2.2723 -2.2126 177.6223 -0.3384 179.7238 179.7699 -0.1679 179.9771 0.1625 0.1386 -179.676 -179.9964 -0.0264 -0.1667 179.8032 -179.6143 -0.2164 0.2017 179.5995 0.2708 179.3593 -179.6992 -0.6108 5.3718 -174.0213 179.7168 0.3238 174.1402 -4.9643 -0.3504 -179.4549 118.2193 -0.3611 -119.0664 -61.8441 179.5755 60.8702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4408 LenP2D= 15116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 3.98D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00731 0.00811 0.01237 0.01385 0.01470 0.01757 0.01806 0.01967 0.02021 0.02050 0.02064 0.02100 0.02117 0.02136 0.02368 0.03718 0.07128 0.07523 0.10057 0.10591 0.14254 0.15359 0.15998 0.16000 0.16000 0.16000 0.16004 0.16095 0.16320 0.16636 0.18305 0.21569 0.22406 0.23210 0.23742 0.24351 0.24960 0.24993 0.25195 0.26399 0.31746 0.33182 0.33506 0.33883 0.33943 0.34044 0.34454 0.34505 0.34704 0.34841 0.36128 0.38232 0.39904 0.40818 0.41358 0.44000 0.44234 0.44922 0.45738 0.47687 0.49839 0.50697 0.83219 RFO step: Lambda=-2.27919704D-06. 1 2 3 0.00271166 0.00000382 0.00000000 0.00000288 0.00000159 0.00000159 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.70195 2.66092 2.79439 2.39047 2.68988 2.64509 1.93320 2.68595 2.68512 2.65595 2.07067 2.66009 2.06124 2.67866 2.67394 2.06936 2.88955 2.08963 2.07670 2.08960 2.09009 2.09230 2.07905 2.00545 2.24438 2.01537 2.02344 2.04480 2.15139 2.08698 2.09441 2.10235 2.08642 2.08081 2.08377 2.11860 2.13643 2.08675 2.05780 2.07252 2.09387 2.11657 2.12978 2.09954 2.05371 2.15690 2.14275 1.98352 1.94254 1.89313 1.94352 1.89759 1.88790 1.89824 1.93820 1.92955 1.83991 1.91686 1.91748 1.92064 -1.53500 1.67938 1.07291 -1.05943 -3.13447 3.13228 -0.01666 -0.00771 3.12653 -0.00217 -3.13946 3.13781 0.00052 -3.14158 0.00491 0.00708 -3.12962 -3.14022 -0.00176 -0.00615 3.13231 -3.12141 -0.00240 0.01534 3.13434 0.00056 3.12255 -3.13783 -0.01584 0.04567 -3.07305 3.11562 -0.00311 3.07610 -0.04638 0.00405 -3.11843 2.08050 -0.00637 -2.09463 -1.06536 3.13096 1.04270 0.00007 0.00010 0.00007 -0.00031 0.00020 0.00033 -0.00002 0.00013 0.00008 0.00039 0.00010 0.00025 -0.00002 0.00002 0.00030 -0.00001 0.00005 0.00008 0.00011 0.00008 0.00015 0.00014 0.00003 0.00010 0.00009 -0.00010 0.00001 -0.00009 0.00008 0.00000 0.00010 -0.00005 -0.00005 -0.00002 0.00003 -0.00001 -0.00021 0.00015 0.00007 0.00019 -0.00005 -0.00014 -0.00001 0.00003 -0.00002 0.00002 0.00022 -0.00024 0.00015 0.00004 0.00007 -0.00009 -0.00009 -0.00007 -0.00007 0.00008 -0.00003 0.00003 -0.00001 -0.00002 0.00008 0.00006 0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00008 -0.00008 0.00011 -0.00005 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00000 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00000 0.00007 -0.00001 0.00010 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00009 -0.00009 -0.00006 0.00007 0.00007 0.00010 0.00013 0.00036 -0.00030 -0.00052 -0.00028 0.00106 -0.00004 0.00022 0.00006 0.00028 0.00028 0.00045 -0.00009 0.00033 0.00006 0.00006 0.00040 0.00016 0.00020 0.00016 0.00040 0.00044 0.00008 0.00029 -0.00004 0.00035 -0.00031 -0.00005 0.00016 -0.00010 0.00036 -0.00010 -0.00026 -0.00010 0.00067 -0.00057 -0.00060 0.00047 0.00013 0.00037 0.00004 -0.00038 0.00010 -0.00006 -0.00005 -0.00016 0.00145 -0.00130 -0.00024 0.00083 -0.00031 -0.00017 0.00007 -0.00019 0.00010 0.00036 -0.00026 -0.00001 -0.00009 -0.00012 0.00013 0.00000 -0.00329 -0.00360 -0.00350 -0.00160 -0.00153 -0.00184 -0.00178 0.00272 -0.00115 0.00297 -0.00091 -0.00059 -0.00107 -0.00065 -0.00113 0.00050 0.00081 0.00056 0.00087 -0.00159 -0.00013 -0.00112 0.00035 0.00030 -0.00023 -0.00001 -0.00054 0.00231 0.00082 0.00245 0.00096 -0.00097 -0.00045 -0.00106 -0.00054 -0.00160 -0.00178 -0.00189 0.00224 0.00206 0.00195 0.00003 -0.00013 0.00037 -0.00010 0.00064 -0.00012 -0.00001 0.00004 0.00000 0.00041 -0.00005 0.00002 0.00004 -0.00023 0.00045 -0.00010 -0.00029 0.00000 0.00010 0.00003 -0.00007 -0.00013 -0.00001 0.00025 0.00024 -0.00073 0.00050 -0.00017 0.00012 0.00006 0.00004 -0.00011 0.00007 0.00004 -0.00037 0.00033 -0.00017 -0.00002 0.00021 0.00032 -0.00011 -0.00019 -0.00016 0.00017 -0.00001 0.00015 -0.00038 0.00023 0.00086 -0.00049 0.00087 -0.00043 -0.00040 -0.00046 -0.00034 0.00012 0.00014 0.00024 -0.00013 -0.00004 0.00227 0.00180 0.00319 0.00304 0.00294 0.00147 0.00194 0.00107 0.00154 -0.00041 -0.00073 -0.00001 -0.00032 0.00040 0.00040 -0.00005 -0.00005 -0.00087 -0.00083 -0.00039 -0.00035 -0.00095 0.00032 -0.00096 0.00032 0.00058 0.00053 0.00055 0.00049 0.00070 -0.00059 0.00116 -0.00014 0.00011 0.00017 -0.00032 -0.00027 -0.00066 -0.00033 0.00002 -0.00034 -0.00002 0.00033 0.00016 0.00023 0.00007 -0.00061 0.00036 0.00094 -0.00005 0.00026 0.00006 0.00069 0.00023 0.00047 -0.00005 0.00010 0.00051 -0.00004 0.00011 0.00016 0.00029 0.00019 0.00034 0.00031 0.00007 0.00054 0.00019 -0.00038 0.00019 -0.00023 0.00027 -0.00004 0.00040 -0.00021 -0.00018 -0.00006 0.00030 -0.00025 -0.00076 0.00046 0.00034 0.00069 -0.00007 -0.00057 -0.00007 0.00011 -0.00006 -0.00001 0.00108 -0.00106 0.00061 0.00034 0.00056 -0.00059 -0.00034 -0.00065 -0.00024 0.00048 -0.00012 0.00023 -0.00022 -0.00016 0.00240 0.00180 -0.00010 -0.00056 -0.00056 -0.00013 0.00040 -0.00078 -0.00025 0.00231 -0.00188 0.00296 -0.00123 -0.00019 -0.00067 -0.00071 -0.00118 -0.00037 -0.00002 0.00018 0.00052 -0.00255 0.00019 -0.00208 0.00066 0.00089 0.00030 0.00054 -0.00005 0.00301 0.00023 0.00361 0.00083 -0.00085 -0.00028 -0.00138 -0.00081 -0.00225 -0.00211 -0.00187 0.00190 0.00204 0.00228 3.70211 2.66115 2.79446 2.38985 2.69023 2.64603 1.93315 2.68621 2.68518 2.65664 2.07090 2.66056 2.06118 2.67875 2.67445 2.06933 2.88966 2.08979 2.07700 2.08979 2.09043 2.09261 2.07912 2.00599 2.24457 2.01499 2.02362 2.04457 2.15166 2.08693 2.09481 2.10213 2.08624 2.08075 2.08407 2.11836 2.13567 2.08721 2.05814 2.07321 2.09380 2.11600 2.12971 2.09966 2.05365 2.15689 2.14383 1.98246 1.94315 1.89348 1.94408 1.89700 1.88757 1.89760 1.93796 1.93003 1.83979 1.91709 1.91726 1.92048 -1.53260 1.68118 1.07280 -1.05999 -3.13502 3.13215 -0.01626 -0.00848 3.12629 0.00014 -3.14134 3.14077 -0.00071 3.14141 0.00424 0.00638 -3.13079 -3.14059 -0.00178 -0.00597 3.13283 -3.12395 -0.00221 0.01326 3.13500 0.00145 3.12285 -3.13730 -0.01590 0.04869 -3.07282 3.11923 -0.00228 3.07525 -0.04666 0.00267 -3.11924 2.07824 -0.00848 -2.09650 -1.06346 3.13300 1.04498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000388 0.000105 0.009518 0.002713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.948914e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 11 12 12 12 13 13 13 9 8 13 11 5 11 17 6 7 9 14 10 15 9 10 16 12 18 19 20 21 22 23 1.959 1.4081 1.4787 1.265 1.4234 1.3997 1.023 1.4213 1.4209 1.4055 1.0958 1.4077 1.0908 1.4175 1.415 1.0951 1.5291 1.1058 1.0989 1.1058 1.106 1.1072 1.1002 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 8 5 5 11 4 4 6 5 5 9 5 5 10 2 2 9 1 1 6 7 7 8 3 3 4 11 11 11 18 18 19 2 2 2 21 21 22 2 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 12 12 12 13 13 13 13 13 13 13 11 17 17 6 7 7 9 14 14 10 15 15 9 10 10 6 8 8 8 16 16 4 12 12 18 19 20 19 20 20 21 22 23 22 23 23 114.9039 128.5933 115.4722 115.9344 117.1581 123.2655 119.5751 120.0008 120.4555 119.543 119.2216 119.3913 121.3869 122.4087 119.5621 117.9031 118.7468 119.9698 121.2708 122.0272 120.2949 117.6688 123.5813 122.7708 113.6475 111.2992 108.4685 111.3553 108.7242 108.1689 108.7614 111.0508 110.5551 105.419 109.8281 109.8635 110.0443 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 13 13 8 8 8 11 11 17 17 5 5 17 17 4 4 7 7 4 4 6 6 5 5 14 14 5 5 15 15 2 2 10 10 2 2 9 9 3 3 3 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 8 8 13 13 13 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 9 10 21 22 23 6 7 6 7 3 12 3 12 9 14 9 14 10 15 10 15 1 8 1 8 8 16 8 16 1 6 1 6 7 16 7 16 18 19 20 18 19 -87.9492 96.2217 61.473 -60.701 -179.5916 179.4665 -0.9548 -0.4416 179.1371 -0.1243 -179.8777 179.7834 0.03 180.0007 0.2812 0.4057 -179.3138 -179.9214 -0.1009 -0.3524 179.4681 -178.8434 -0.1377 0.8787 179.5844 0.0323 178.909 -179.7844 -0.9078 2.617 -176.073 178.5119 -0.1781 176.2476 -2.6572 0.2318 -178.673 119.2036 -0.3649 -120.0133 -61.0407 179.3908 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.00579999999985 AuxInfo=1/0/N:12,13,7,10,6,11,5,9,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6s8;s7s8;s3s4;s11;s2;s6;s7;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113522 0.000000 7.082175 6.465294 0.000000 5.275976 5.604174 2.306768 0.000000 4.179993 4.176073 2.910713 1.429358 0.000000 2.859272 3.696526 4.303239 2.424842 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21240 0.79179 1.16274 1.14966 1.35682 0.34650 0.34184 0.54569 0.01598 0.02556 0.02171 1.13228 0.85944 0.93891 0.90844 1.01602 1.34554 1.09000 0.20298 0.45019 0.33513 1.13242 0.85927 0.97072 0.83779 1.33241 1.07233 1.01522 0.43137 0.19606 0.37181 1.15916 0.83111 0.82228 0.75756 0.96205 0.98021 1.17033 0.12037 0.17586 0.49422 1.17438 0.81408 0.76611 0.29570 0.81912 0.94464 0.81545 -0.08984 -0.24988 0.19214 1.17429 0.81404 0.74610 0.53390 0.90396 0.93339 0.81435 0.12478 0.16570 0.24167 1.17432 0.81407 0.75026 0.54937 0.95350 0.91951 0.76803 0.06063 0.10002 0.23121 1.17436 0.81395 0.76771 0.29104 0.80280 0.92221 0.83926 -0.02772 -0.23288 0.17308 1.17442 0.81391 0.73812 0.73069 0.87142 0.85847 0.84459 0.07991 0.00012 0.28810 1.17436 0.81401 0.75302 0.54360 0.92421 0.93772 0.76917 0.00958 0.16802 0.24524 1.17451 0.81415 0.79571 0.21630 0.89070 0.87058 0.74024 0.06380 0.05048 0.14917 1.17415 0.81429 0.72499 0.72035 0.89322 0.93392 0.93098 0.17922 0.24047 0.20675 1.17435 0.81427 0.75103 0.68065 0.89110 0.96606 0.78770 0.16467 0.18684 0.10553 0.51491 0.24110 0.50082 0.18646 0.51229 0.22994 0.49770 0.19353 0.50716 0.24877 0.50320 0.23064 0.50746 0.24957 0.51718 0.25155 0.51907 0.25909 0.51521 0.24849 1.7703 2.3234 1.8605 3.4632 -77.6787 -81.7683 -88.0072 15.8290 -5.4489 -0.5867 4.8061 0.7164 -5.5225 15.8290 -5.4489 -0.5867 95.4349 -55.7376 -12.6538 20.0088 8.4117 22.2880 29.4601 -20.6867 -2.6633 6.2437 -3557.5217 -929.0933 -155.0573 279.7719 -38.0624 155.9535 -4.5128 29.9897 -10.6879 -812.9079 -680.5469 -193.9386 -19.4787 3.6687 46.4456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.00579999999985 AuxInfo=1/0/N:12,13,7,10,6,11,5,9,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6s8;s7s8;s3s4;s11;s2;s6;s7;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.192153 0.000000 7.232683 6.650453 0.000000 5.324617 5.680252 2.349066 0.000000 4.248039 4.258233 2.987894 1.423421 0.000000 2.908832 3.758414 4.386093 2.427612 1.421346 0.000000 4.784082 3.741575 2.909045 2.502779 1.420904 2.456174 0.000000 2.936187 1.408099 5.354820 4.273927 2.852017 2.460256 2.469072 0.000000 1.958988 2.476184 5.375090 3.723246 2.448115 1.405467 2.825478 1.417484 0.000000 4.247294 2.439455 4.267935 3.767722 2.439955 2.809653 1.407661 1.414988 2.426668 0.000000 6.682066 6.676710 1.264980 1.399719 2.543816 3.773333 3.077438 5.294863 4.981073 4.480145 0.000000 7.685184 8.077483 2.456059 2.452404 3.838211 4.839252 4.579455 6.677057 6.171228 5.970179 1.529084 0.000000 3.668494 1.478725 7.435253 6.494631 5.105485 4.568069 4.598015 2.433717 3.301965 3.334424 7.478782 8.863849 0.000000 2.987392 4.639359 4.901975 2.646128 2.190831 1.095752 3.453359 3.446332 2.166733 3.905319 4.043075 4.802376 5.374298 0.000000 5.874646 4.621705 2.192647 2.747476 2.174851 3.441566 1.090759 3.460061 3.916189 2.184171 2.785834 4.306446 5.426233 4.352250 0.000000 5.089941 2.631067 4.720793 4.671132 3.437834 3.904385 2.176203 2.154157 3.410380 1.095059 5.176573 6.701208 3.391251 4.999915 2.528233 0.000000 5.243133 6.159006 3.222151 1.023004 2.079707 2.535221 3.382757 4.772222 3.937392 4.519629 2.063548 2.506968 6.947552 2.304437 3.751842 5.501227 0.000000 7.700742 8.333371 3.178476 2.763549 4.134923 4.965868 5.010212 6.945760 6.322775 6.355316 2.188425 1.105782 9.238637 4.787415 4.849697 7.139773 2.568478 0.000000 8.678778 8.821786 2.562016 3.369022 4.668044 5.794996 5.176356 7.441985 7.076331 6.583910 2.147186 1.098945 9.599340 5.849234 4.688883 7.190382 3.575288 1.791820 0.000000 7.688011 8.342926 3.183336 2.754968 4.126711 4.949419 5.013496 6.937877 6.307884 6.356054 2.189120 1.105770 8.991064 4.766388 4.863848 7.150288 2.553198 1.791098 1.792228 0.000000 3.103958 2.141230 7.670342 6.459053 5.137583 4.380220 4.913048 2.744662 3.141681 3.835183 7.551568 8.837647 1.106029 5.014735 5.829826 4.141587 6.770557 9.197769 9.646042 8.841372 0.000000 4.491267 2.135934 7.090981 6.436873 5.097755 4.826131 4.401634 2.731974 3.755957 3.191214 7.270518 8.688456 1.107199 5.713723 5.076262 3.052250 6.994993 9.182808 9.336234 8.807130 1.811064 0.000000 4.287248 2.064491 8.407615 7.515444 6.108433 5.540301 5.544120 3.324813 4.209125 4.206898 8.493285 9.896120 1.100184 6.320462 6.334913 4.094140 7.968132 10.238439 10.622635 10.058122 1.805719 1.808676 0.000000 1.1134862 0.2739545 0.2238580 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4394 LenP2D= 15034. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 4.30D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -566.560115307402 -566.522810632406 0.037304674996 -566.719514061480 -0.196703429074 -566.761840637401 -0.042326575921 -566.811166569332 -0.049325931931 -566.812655940904 -0.001489371572 -566.812920976241 -0.000265035338 -566.812979235056 -0.000058258815 -566.812981315573 -0.000002080516 -566.812981637244 -0.000000321671 -566.812981648570 -0.000000011326 -566.812981653071 -0.000000004501 -566.812981653216 -0.000000000144 -566.812981653233 -0.000000000017 -566.812981653237 -0.000000000004 -566.812981653 15 5.558619180271e+02 -2.770077960154e+03 9.212413073825e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 939524096 MDV= 873580260 LenX= 873580260 LenY= 873557018 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.96496394e-01 9.14088367e-01 7.31993224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013497660 0.014136365 -0.000006333 -0.003832729 -0.000059210 -0.010696451 0.001885176 -0.072719979 -0.004661554 -0.001364062 -0.005004975 -0.000869154 0.013882780 0.006902921 0.001371637 0.005593734 0.002066667 0.000702247 0.013832411 -0.014852846 -0.000602740 -0.002802989 -0.006289919 -0.005740291 0.007483511 -0.004034530 0.000736458 -0.002989201 0.002074223 0.000779808 -0.011420152 0.068490590 0.004153459 0.019443956 0.001287127 0.000770628 -0.011168801 -0.002324557 -0.008711663 0.001305085 0.003634244 0.000510250 -0.003376921 0.005822118 0.000642460 -0.001709242 -0.001398849 -0.001005360 0.002660766 -0.000477964 0.000168950 -0.001910362 0.003880829 -0.003453295 -0.003398995 -0.000771596 -0.000177965 -0.002275747 0.003565820 0.003835641 -0.001860911 0.004628154 0.007115229 0.001199238 -0.006489604 0.007497457 -0.005678884 -0.002065027 0.007640584 0.072719979 0.013488926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.822478206405 -566.822545681528 -0.000067475123 -566.822543423141 0.000002258387 -566.822546332798 -0.000002909657 -566.822546370366 -0.000000037568 -566.822546382833 -0.000000012467 -566.822546383169 -0.000000000336 -566.822546383267 -0.000000000098 -566.822546383272 -0.000000000005 -566.822546383 9 5.552751138963e+02 -2.750292368606e+03 9.116517679349e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 939524096 MDV= 873580260 LenX= 873580260 LenY= 873557018 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= 11476 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781962 -18.749438 -14.056090 -10.020250 -9.972443 -9.971336 -9.969614 -9.945666 -9.930772 -9.919720 -9.914789 -9.913503 -0.963095 -0.959059 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0.988365 1.005474 1.023603 1.039902 1.060018 1.068654 1.089512 1.090999 1.143654 1.168442 1.215152 1.265840 1.307503 1.389162 1.435760 1.661486 1.742665 7.721139 22.264922 22.399901 22.508749 22.533679 22.565577 22.600011 22.624461 22.684613 22.766827 31.479557 41.531683 41.557116 29.117330 29.117441 22.044773 15.958904 15.956278 15.957072 15.956305 15.958729 15.953831 15.954364 15.954918 15.954380 2.455143 2.507604 2.104818 1.432223 0.955546 1.633911 1.458333 1.603984 1.642277 1.523329 1.632714 1.639301 1.299143 1.667838 1.524312 1.446033 1.088318 1.310820 1.240571 1.212188 1.340446 1.148230 1.113052 1.313593 2.140389 1.280229 1.317837 1.748225 1.233430 1.435496 0.864666 1.194961 2.199295 2.384067 1.660907 1.838496 1.427400 1.460398 1.984539 1.024597 1.142669 0.567195 0.510100 0.911390 1.304147 1.751299 1.388154 1.402211 1.273288 1.165236 1.301813 1.158085 1.612399 1.192885 1.192693 1.790233 1.507826 1.986480 0.992246 1.263555 1.182794 1.644720 1.249410 1.376142 1.479609 1.502436 1.615159 1.454329 2.356301 1.342981 1.553508 1.964214 1.381898 2.120485 1.739235 1.643503 1.706768 2.255665 1.844250 1.872506 1.615211 1.434891 2.033795 1.745614 2.028203 1.627379 3.283224 1.631864 2.182971 2.051324 2.164981 2.446708 2.871533 2.231452 2.352800 2.232297 2.266192 2.453291 2.665277 2.506701 2.752891 2.762112 2.697046 2.740774 2.839619 2.828809 2.838647 2.741924 2.720428 3.014630 2.916474 2.860771 2.534822 2.767278 2.611299 2.742836 2.682212 2.772564 2.659524 2.550249 2.797119 2.750581 3.556828 3.286464 5.001491 5.397931 3.446873 57.403322 57.405393 57.394490 57.402092 57.404245 57.386351 57.389604 57.395724 57.381653 80.072426 105.846565 105.841312 5.552751138963D+02 PT804.800S 2018-01-19T17:58:39.000+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 Br O O N C C C C C C C C C H H H H H H H H H H 0.029309 -0.278918 -0.219414 -0.473158 0.518103 -0.452181 -0.320917 0.476198 -0.399748 -0.338926 0.234355 -0.818351 -0.522215 0.243995 0.312726 0.257766 0.308764 0.244072 0.266155 0.242969 0.231268 0.221849 0.236299 0.00000 -9.97134 -9.96961 -9.94567 -9.93077 -9.91972 -9.91479 -9.91350 -0.96310 -0.95906 -0.87693 -0.79922 -0.75378 -0.70908 -0.68327 -0.67096 -0.62965 -0.58313 -0.57034 -0.52425 -0.49914 -0.47013 -0.44436 -0.42786 -0.41886 -0.40851 -0.40655 -0.39157 -0.38558 -0.38349 -0.36711 -0.36267 -0.35521 -0.33532 -0.32761 -0.30411 -0.28982 -0.26353 -0.25709 -0.22883 -0.22702 -0.21458 -0.20259 -0.06233 -0.05493 -0.05267 -0.01566 0.02757 0.03829 0.04312 0.05502 0.06091 0.09047 0.09110 0.10470 0.12256 0.12482 0.13426 0.14738 0.16110 0.16453 0.16863 0.16957 0.17177 0.19046 0.20309 0.21396 0.22541 0.24165 0.24875 0.26060 0.26509 0.27190 0.27698 0.28511 0.29554 0.30666 0.31762 0.33243 0.33689 0.35023 0.35781 0.37160 0.37645 0.38203 0.39257 0.40705 0.40956 0.41585 0.43194 0.44031 0.44497 0.46146 0.47634 0.49534 0.50455 0.51968 0.52471 0.57145 0.57324 0.60406 0.62460 0.64447 0.67492 0.69145 0.72828 0.75655 0.79551 0.80822 0.82679 0.86196 0.86681 0.87965 0.89317 0.92721 0.94699 0.95676 0.98836 1.00547 1.02360 1.03990 1.06002 1.06865 1.08951 1.09100 1.14365 1.16844 1.21515 1.26584 1.30750 1.38916 1.43576 1.66149 1.74266 7.72114 22.26492 22.39990 22.50875 22.53368 22.56558 22.60001 22.62446 22.68461 22.76683 31.47956 41.53168 41.55712 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78196 -18.74944 -14.05609 -10.02025 -9.97244 -9.97134 -9.96961 -9.94567 -9.93077 -9.91972 -9.91479 -9.91350 -0.96310 -0.95906 -0.87693 -0.79922 -0.75378 -0.70908 -0.68327 -0.67096 -0.62965 -0.58313 -0.57034 -0.52425 -0.49914 -0.47013 -0.44436 -0.42786 -0.41886 -0.40851 -0.40655 -0.39157 -0.38558 -0.38349 -0.36711 -0.36267 -0.35521 -0.33532 -0.32761 -0.30411 -0.28982 -0.26353 -0.25709 -0.22883 -0.22702 -0.21458 -0.20259 -0.06233 -0.05493 -0.05267 -0.01566 0.02757 0.03829 0.04312 0.05502 0.06091 0.09047 0.09110 0.10470 0.12256 0.12482 0.13426 0.14738 0.16110 0.16453 0.16863 0.16957 0.17177 0.19046 0.20309 0.21396 0.22541 0.24165 0.24875 0.26060 0.26509 0.27190 0.27698 0.28511 0.29554 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0.01040 -0.02992 0.00221 0.01055 0.02557 -0.11217 -0.16242 -0.24140 0.09831 -0.17634 0.12039 -0.06640 0.29447 0.02525 -0.43455 -0.08264 -0.01142 -0.30171 1.73933 0.97631 0.35519 0.26769 0.82101 0.10472 0.14395 0.42228 -0.04875 0.21491 0.09243 0.02145 0.32691 0.16041 0.10390 0.05293 0.46685 0.43594 0.25259 -0.22703 -0.25556 0.04007 0.03038 0.08130 0.40615 0.31531 -0.07931 -0.19879 0.30878 -0.03006 -0.64364 -0.02727 -0.03641 -0.66280 -0.13429 -0.64164 0.09839 0.33629 -0.16608 -0.04795 -0.24572 0.01470 0.16141 0.00235 0.07702 -0.26480 0.02642 0.02311 0.13234 0.29740 -0.98129 0.31626 -0.73273 -1.11151 -0.02074 0.28007 -0.13257 -0.01861 0.28571 -0.80893 0.04989 0.21148 0.47151 -0.93785 1.66737 -0.36835 0.63258 0.07994 -0.24973 -0.16708 -0.07114 -0.15102 -0.03747 0.32414 0.13368 -0.04613 0.00877 -0.11280 -0.08278 0.00763 0.00172 -0.01022 -0.00723 -0.01454 0.00725 -0.00197 0.04243 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 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21394 0.78552 1.17077 1.12861 1.35671 0.36837 0.34094 0.55395 0.01682 0.02463 0.02275 1.13233 0.85941 0.94166 0.91444 1.00306 1.34457 1.08089 0.21233 0.45335 0.33893 1.13252 0.85919 0.97387 0.86266 1.32850 1.03424 1.01459 0.44671 0.21735 0.38515 1.15915 0.83112 0.82390 0.74701 0.96761 0.98624 1.16590 0.10394 0.17882 0.48318 1.17439 0.81411 0.76597 0.30342 0.81577 0.94212 0.81380 -0.09685 -0.24897 0.19368 1.17431 0.81406 0.74601 0.54738 0.89683 0.92949 0.81254 0.12136 0.15880 0.24598 1.17435 0.81409 0.75132 0.55502 0.94363 0.91607 0.76731 0.07900 0.10912 0.23117 1.17440 0.81399 0.76571 0.32074 0.79452 0.91331 0.83474 -0.02182 -0.20064 0.17725 1.17451 0.81391 0.74060 0.72898 0.86072 0.83529 0.83521 0.08553 -0.00123 0.28094 1.17439 0.81404 0.75339 0.55153 0.91523 0.93369 0.76585 -0.01012 0.15965 0.24888 1.17458 0.81419 0.79417 0.24642 0.87619 0.86017 0.73069 0.08288 0.04351 0.16188 1.17419 0.81430 0.72482 0.72652 0.88943 0.92551 0.92520 0.18435 0.23286 0.20096 1.17439 0.81431 0.74822 0.69077 0.89170 0.95964 0.77059 0.16935 0.19130 0.10577 0.51199 0.24653 0.50385 0.18218 0.51029 0.23629 0.49747 0.18814 0.50482 0.25624 0.50473 0.22422 0.50500 0.25759 0.51200 0.25492 0.51286 0.26637 0.51327 0.24825 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 Br O O N C C C C C C C C C H H H H H H H H H H 0.016975 -0.280973 -0.254782 -0.446873 0.522557 -0.446774 -0.341073 0.427800 -0.354469 -0.306528 0.215314 -0.798134 -0.516022 0.241481 0.313966 0.253423 0.314387 0.238940 0.271046 0.237406 0.233083 0.220767 0.238482 0.00000 5.44838905e-01 9.55368821e-01 8.27024106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3848 2.4283 2.1021 3.4976 -79.2812 -82.4489 -88.1852 17.6202 -5.5873 -0.6755 4.0239 0.8562 -4.8801 17.6202 -5.5873 -0.6755 79.0166 -56.8492 -7.3343 17.5473 10.7531 28.9452 27.5057 -21.2253 -0.8524 6.5900 -3665.4259 -970.8570 -160.2676 316.4945 -55.6817 162.7650 -1.6907 24.5745 -7.9045 -839.4856 -696.2106 -201.3286 -24.9030 2.6304 50.3576 0 -566.8225464 7.212E-9 1.699E-4 2.9916512,0.6365781,-3.6282293,13.1001529,-4.1540001,-0.5022347 C01[X(C9H10Br1N1O2)] 0.5448389 0.9553688 0.8270241 @ -0.000101736 0.000000584 0.000074732 -0.000089769 0.000112205 -0.000039356 -0.000075824 0.000323930 -0.000177887 0.000017529 0.000306067 -0.000057504 -0.000048631 -0.000061732 -0.000030052 0.000290116 -0.000085023 -0.000002022 0.000243520 -0.000003787 -0.000000456 0.000021278 0.000038167 -0.000066148 -0.000441951 0.000133964 -0.000112260 0.000014726 -0.000280850 0.000065129 0.000353042 -0.000787309 0.000456746 -0.000353128 0.000079299 -0.000191266 -0.000022733 -0.000045783 -0.000053528 0.000024482 0.000093933 -0.000003392 -0.000033602 -0.000000117 0.000007847 -0.000022938 0.000010114 0.000026950 -0.000056261 -0.000008497 -0.000045388 0.000111736 0.000078358 -0.000029300 0.000120989 -0.000025515 0.000003884 0.000073985 0.000058512 0.000045907 -0.000021357 0.000168460 0.000039979 0.000018139 -0.000104938 0.000096332 -0.000021612 -0.000000040 -0.000008945 234.00579999999985 AuxInfo=1/0/N:12,13,7,10,6,11,5,9,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6s8;s7s8;s3s4;s11;s2;s6;s7;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000244158 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.00579999999985 0 1 AuxInfo=1/0/N:12,13,7,10,6,11,5,9,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6s8;s7s8;s3s4;s11;s2;s6;s7;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22050.inp" -scrdir="/scratch/" chk=000244158-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000840 0.000180 0.030930 0.012193 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.761406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.5429231926 151 347 151 47 47 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 23 23 23 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 0 234.00579999999985 AuxInfo=1/0/N:12,13,7,10,6,11,5,9,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6s8;s7s8;s3s4;s11;s2;s6;s7;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.192153 0.000000 7.232683 6.650453 0.000000 5.324617 5.680252 2.349066 0.000000 4.248039 4.258233 2.987894 1.423421 0.000000 2.908831 3.758413 4.386094 2.427613 1.421347 0.000000 4.784083 3.741576 2.909045 2.502780 1.420904 2.456175 0.000000 2.936187 1.408099 5.354820 4.273927 2.852017 2.460255 2.469072 0.000000 1.958988 2.476184 5.375089 3.723246 2.448115 1.405466 2.825478 1.417483 0.000000 4.247294 2.439456 4.267934 3.767722 2.439955 2.809654 1.407661 1.414989 2.426668 0.000000 6.682066 6.676710 1.264980 1.399719 2.543816 3.773333 3.077438 5.294863 4.981073 4.480145 0.000000 7.685184 8.077483 2.456059 2.452404 3.838211 4.839253 4.579455 6.677057 6.171229 5.970179 1.529084 0.000000 3.668494 1.478725 7.435252 6.494631 5.105485 4.568068 4.598014 2.433717 3.301965 3.334424 7.478781 8.863849 0.000000 2.987392 4.639359 4.901976 2.646129 2.190831 1.095752 3.453360 3.446332 2.166733 3.905320 4.043076 4.802377 5.374298 0.000000 5.874646 4.621706 2.192646 2.747477 2.174851 3.441567 1.090759 3.460061 3.916189 2.184171 2.785834 4.306446 5.426233 4.352250 0.000000 5.089941 2.631067 4.720793 4.671132 3.437834 3.904385 2.176203 2.154156 3.410380 1.095059 5.176573 6.701209 3.391251 4.999916 2.528233 0.000000 5.243132 6.159006 3.222151 1.023004 2.079707 2.535222 3.382757 4.772222 3.937392 4.519628 2.063548 2.506969 6.947552 2.304438 3.751842 5.501227 0.000000 7.700742 8.333370 3.178477 2.763549 4.134923 4.965869 5.010212 6.945760 6.322775 6.355316 2.188425 1.105782 9.238637 4.787416 4.849697 7.139773 2.568478 0.000000 8.678777 8.821786 2.562016 3.369022 4.668044 5.794997 5.176356 7.441985 7.076331 6.583909 2.147186 1.098944 9.599339 5.849234 4.688882 7.190382 3.575288 1.791820 0.000000 7.688011 8.342926 3.183337 2.754968 4.126711 4.949420 5.013496 6.937877 6.307883 6.356054 2.189120 1.105771 8.991064 4.766388 4.863848 7.150289 2.553198 1.791098 1.792228 0.000000 3.103959 2.141230 7.670342 6.459053 5.137584 4.380219 4.913049 2.744662 3.141681 3.835184 7.551568 8.837648 1.106030 5.014735 5.829827 4.141587 6.770557 9.197770 9.646042 8.841372 0.000000 4.491267 2.135934 7.090980 6.436873 5.097755 4.826131 4.401634 2.731974 3.755957 3.191214 7.270518 8.688456 1.107198 5.713723 5.076262 3.052250 6.994992 9.182808 9.336234 8.807131 1.811065 0.000000 4.287249 2.064491 8.407614 7.515444 6.108433 5.540300 5.544120 3.324813 4.209124 4.206898 8.493285 9.896121 1.100184 6.320462 6.334914 4.094140 7.968132 10.238439 10.622635 10.058122 1.805719 1.808675 0.000000 C9H10BrNO2 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 0 234.00579999999985 AuxInfo=1/0/N:12,13,7,10,6,11,5,9,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s5;s5;s2;s1s6s8;s7s8;s3s4;s11;s2;s6;s7;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1134860 0.2739545 0.2238580 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= 4753 NPrTT= 23941 LenC2= 4394 LenP2D= 15034. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 4.30D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 147 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -566.573764931902 -566.070533695165 0.503231236737 -566.532481052648 -0.461947357483 -566.775261095495 -0.242780042847 -566.808557659796 -0.033296564301 -566.820728200815 -0.012170541019 -566.822432152691 -0.001703951875 -566.822545031287 -0.000112878596 -566.822555752330 -0.000010721043 -566.822556444130 -0.000000691800 -566.822556713647 -0.000000269517 -566.822556719715 -0.000000006068 -566.822556721824 -0.000000002110 -566.822556721892 -0.000000000068 -566.822556721902 -0.000000000010 -566.822556721908 -0.000000000006 -566.822556722 16 5.552750370232e+02 -2.750292018815e+03 9.116515018779e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699913. IVT= 89059 IEndB= 89059 NGot= 939524096 MDV= 873580012 LenX= 873580012 LenY= 873556770 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523711 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67617874. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.79D-15 1.39D-09 XBig12= 3.98D+02 1.43D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.79D-15 1.39D-09 XBig12= 1.12D+02 2.19D+00. 69 vectors produced by pass 2 Test12= 6.79D-15 1.39D-09 XBig12= 6.74D-01 1.10D-01. 69 vectors produced by pass 3 Test12= 6.79D-15 1.39D-09 XBig12= 5.26D-04 2.22D-03. 50 vectors produced by pass 4 Test12= 6.79D-15 1.39D-09 XBig12= 6.25D-08 2.67D-05. 8 vectors produced by pass 5 Test12= 6.79D-15 1.39D-09 XBig12= 7.35D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.39D-09 XBig12= 1.28D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.352 -0.746 133.525 0.695 -3.680 60.980 339.830 -24.441 267.374 -2.949 -15.784 93.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT914.100S 2018-01-19T18:02:41.000+01:00 -18.78196 -18.74944 -14.05609 -10.02025 -9.97244 -9.97134 -9.96962 -9.94567 -9.93077 -9.91973 -9.91479 -9.91352 -0.96310 -0.95906 -0.87693 -0.79922 -0.75379 -0.70908 -0.68328 -0.67096 -0.62965 -0.58313 -0.57035 -0.52425 -0.49914 -0.47013 -0.44436 -0.42786 -0.41886 -0.40851 -0.40655 -0.39157 -0.38558 -0.38349 -0.36711 -0.36267 -0.35521 -0.33533 -0.32761 -0.30412 -0.28982 -0.26354 -0.25709 -0.22884 -0.22702 -0.21458 -0.20259 -0.06233 -0.05494 -0.05268 -0.01566 0.02759 0.03830 0.04311 0.05504 0.06093 0.09047 0.09110 0.10470 0.12256 0.12480 0.13426 0.14739 0.16110 0.16453 0.16863 0.16956 0.17175 0.19044 0.20310 0.21395 0.22540 0.24165 0.24877 0.26058 0.26504 0.27185 0.27694 0.28510 0.29551 0.30665 0.31757 0.33247 0.33689 0.35023 0.35780 0.37159 0.37645 0.38199 0.39259 0.40707 0.40952 0.41580 0.43194 0.44029 0.44497 0.46146 0.47635 0.49534 0.50459 0.51969 0.52470 0.57145 0.57326 0.60410 0.62462 0.64446 0.67497 0.69144 0.72830 0.75654 0.79552 0.80823 0.82679 0.86196 0.86681 0.87965 0.89317 0.92718 0.94698 0.95675 0.98837 1.00546 1.02354 1.03990 1.06003 1.06866 1.08952 1.09101 1.14360 1.16843 1.21512 1.26582 1.30750 1.38915 1.43578 1.66150 1.74269 7.72110 22.26492 22.39990 22.50875 22.53368 22.56557 22.60002 22.62446 22.68461 22.76682 31.47956 41.53168 41.55711 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 Br O O N C C C C C C C C C H H H H H H H H H H 0.016913 -0.280984 -0.254737 -0.446767 0.522408 -0.446890 -0.340921 0.427686 -0.354317 -0.306468 0.215201 -0.798120 -0.516001 0.241502 0.313990 0.253424 0.314366 0.238939 0.271055 0.237403 0.233065 0.220758 0.238494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O N C C C C C C C C C 0.016913 -0.280984 -0.254737 -0.132402 0.522408 -0.205388 -0.026931 0.427686 -0.354317 -0.053044 0.215201 -0.050722 0.176316 0.00000 -3.65868661e-01 -1.03340030e+00 8.31733647e-01 2.04351701e+02 -7.46333203e-01 1.33525018e+02 6.95076677e-01 -3.67993292e+00 6.09797638e+01 -80.5796 -3.7195 -0.0008 -0.0006 -0.0005 4.2784 6.9328 48.5029 58.6527 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 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 -80.5784 48.4856 58.6377 61.6903 114.0747 120.9968 139.6013 168.0085 187.8655 226.0806 241.8217 307.0421 352.3485 416.0909 447.7371 465.0345 494.4190 573.6592 599.9536 619.5315 637.7161 668.0631 722.0246 747.1172 843.8498 849.9968 864.9014 939.4136 951.5980 984.2644 987.7270 1019.5274 1031.4751 1107.8801 1132.8873 1149.9043 1204.2326 1220.5480 1242.9593 1278.3594 1344.1471 1376.3890 1391.8902 1431.2134 1447.4497 1458.5120 1467.7985 1469.6289 1476.8529 1498.5255 1572.7377 1610.0824 1634.2622 2965.1997 2988.8740 3057.7851 3074.0778 3124.1310 3137.4055 3138.9971 3155.6591 3199.3541 3523.3171 1.0474 5.1096 3.5518 3.6517 4.8311 4.5123 1.1642 4.5465 5.0668 12.6100 4.1418 4.0385 7.4082 4.1828 3.5902 5.5068 4.6430 3.2333 2.6540 4.5022 1.3695 6.7126 3.5022 4.9640 3.3207 1.6827 1.6120 6.5507 8.6087 1.3299 1.7062 2.8947 1.6606 1.2370 1.3173 1.3479 2.0931 3.9899 1.4764 2.4140 4.3144 1.2417 4.5020 1.2379 1.1465 1.0586 1.0467 1.0591 2.4259 2.3150 4.7902 6.7009 5.1117 1.0315 1.0384 1.1043 1.0984 1.1011 1.0922 1.0978 1.0909 1.0951 1.0765 0.0040 0.0071 0.0072 0.0082 0.0370 0.0389 0.0134 0.0756 0.1054 0.3797 0.1427 0.2243 0.5419 0.4267 0.4241 0.7016 0.6687 0.6269 0.5628 1.0181 0.3281 1.7651 1.0757 1.6325 1.3932 0.7163 0.7105 3.4061 4.5930 0.7591 0.9807 1.7728 1.0410 0.8946 0.9961 1.0501 1.7884 3.5021 1.3439 2.3243 4.5927 1.3859 5.1388 1.4940 1.4153 1.3267 1.3287 1.3478 3.1174 3.0629 6.9810 10.2349 8.0437 5.3433 5.4655 6.0834 6.1155 6.3319 6.3345 6.3734 6.4004 6.6044 7.8737 0.0090 7.1387 4.8583 7.1904 3.8577 0.4688 0.3354 2.7046 4.9524 0.5107 1.8646 2.9460 2.6268 1.6189 7.4386 9.5017 30.2874 8.7180 28.3016 5.0216 49.9106 11.7067 1.8768 7.5284 12.0864 3.0935 74.1942 9.8191 64.9351 1.5244 48.0340 27.8800 8.3302 1.1086 16.1992 1.5652 70.6494 174.9096 2.2110 3.3555 148.6415 56.2404 18.0432 34.6114 47.4774 13.8561 20.3085 30.9414 96.6674 393.0363 100.4155 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