Gaussian 09 GINC-KIMIK2033 CBGUSER 000240897 EM64L-G09RevD.01 22-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 201.9656999999999 0 1 AuxInfo=1/0/N:9,8,10,7,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:14BrOO1NN2NC3C3C3C3HHHH/rB:;;;;;s4s5s6;s3s4;s1s8;s2s5s9;s4;s6;s6;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28167.inp" -scrdir="/scratch/" chk=000240897.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 000240897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 16 16 14 14 14 12 12 12 12 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 4 4 5 5 6 6 6 8 9 9 10 14 8 7 8 11 7 10 7 12 13 9 10 1.8714 1.3492 1.0106 1.2062 1.399 1.4813 1.0242 1.3642 1.3826 1.3803 1.0139 1.0035 1.4332 1.3938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 7 7 7 12 4 4 5 3 3 4 1 1 8 2 2 5 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 8 11 11 10 12 13 13 5 6 6 4 9 9 8 10 10 5 9 9 112.0926 121.576 121.852 116.5719 116.9241 119.2464 122.6024 118.1512 122.7342 119.8071 117.4587 114.0329 132.6006 113.3664 117.1789 121.6493 121.1718 111.1084 124.6641 124.2274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 11 11 7 7 11 11 10 10 7 7 12 12 13 13 3 3 4 4 1 1 8 8 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 7 7 7 7 8 8 8 8 7 7 10 10 7 7 7 7 9 9 9 9 10 10 10 10 5 9 5 6 5 6 3 9 3 9 4 6 2 9 4 5 4 5 1 10 1 10 2 5 2 5 -179.9945 -0.0072 0.026 -179.9789 -179.9873 0.0078 -179.9461 -0.0508 0.0665 179.9617 0.0044 -179.9908 179.981 -0.0063 -179.9871 0.0082 -0.0258 179.9696 -0.089 179.919 -179.9591 0.0489 -0.0005 179.9851 179.9911 -0.0232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 14 14 14 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= 2278 NPrTT= 11683 LenC2= 2206 LenP2D= 8186. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 2.23D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01055 0.01263 0.01345 0.01871 0.01881 0.01907 0.01953 0.01953 0.02049 0.02152 0.02364 0.14778 0.16001 0.16034 0.16092 0.17995 0.20771 0.23837 0.25000 0.25000 0.25135 0.25625 0.26725 0.31605 0.39608 0.42725 0.43731 0.45334 0.46097 0.46840 0.47109 0.47734 0.49632 0.52132 0.55278 0.88011 RFO step: Lambda=-7.47387073D-06. 1 2 3 0.00205358 0.00001105 0.00000000 0.00001191 0.00000732 0.00000732 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.68670 2.60912 1.88362 2.38461 2.61165 2.74452 1.93725 2.53379 2.59154 2.59800 1.92364 1.91974 2.73468 2.65380 1.91401 2.16046 2.13663 1.98609 2.04936 2.03758 2.15298 2.09262 2.13958 2.08063 2.06298 2.07725 2.25995 1.94598 2.05584 2.10696 2.12039 1.98595 2.14663 2.15060 3.14140 0.00010 -0.00053 3.14109 3.14148 -0.00009 3.13971 0.00136 -0.00227 -3.14062 -0.00037 3.14120 -3.14101 0.00029 -3.14152 0.00010 -0.00017 3.14145 0.00230 -3.13931 3.14021 -0.00140 0.00034 -3.14093 -3.14124 0.00068 -0.00080 -0.00041 0.00015 0.00042 0.00069 -0.00041 -0.00008 -0.00019 0.00031 -0.00027 -0.00009 -0.00004 0.00015 -0.00019 -0.00002 -0.00030 -0.00003 0.00033 0.00016 0.00007 -0.00006 -0.00001 -0.00015 -0.00015 0.00031 -0.00006 -0.00053 0.00060 0.00020 0.00025 -0.00045 -0.00026 0.00011 0.00015 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00008 -0.00006 0.00009 -0.00005 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 -0.00009 0.00006 0.00007 -0.00002 -0.00003 -0.00002 -0.00004 -0.00062 0.00069 0.00058 0.00131 0.00076 -0.00291 0.00005 -0.00051 -0.00052 0.00017 0.00004 -0.00030 -0.00023 -0.00002 -0.00043 -0.00024 0.00012 0.00012 0.00094 -0.00028 -0.00009 0.00037 -0.00071 0.00051 0.00019 -0.00015 -0.00112 0.00127 0.00046 0.00018 -0.00064 0.00017 0.00046 -0.00062 -0.00005 0.00003 -0.00015 -0.00015 -0.00003 -0.00003 -0.00052 0.00037 -0.00063 0.00026 -0.00010 -0.00010 0.00016 0.00008 0.00001 0.00001 0.00003 0.00003 0.00063 0.00063 -0.00038 -0.00038 0.00009 0.00018 0.00009 0.00019 -0.00385 -0.00076 0.00001 0.00051 0.00131 -0.00095 -0.00017 -0.00034 0.00066 -0.00069 -0.00022 0.00009 0.00062 -0.00049 -0.00047 -0.00119 -0.00051 0.00170 0.00055 0.00027 -0.00025 -0.00002 -0.00031 -0.00113 0.00144 -0.00002 -0.00216 0.00222 0.00088 0.00095 -0.00183 -0.00087 0.00031 0.00057 0.00077 -0.00039 0.00209 0.00204 0.00035 0.00030 0.00755 -0.00539 0.00915 -0.00378 0.00145 0.00150 -0.00228 -0.00111 -0.00031 -0.00035 -0.00007 -0.00012 -0.00917 -0.00908 0.00549 0.00558 -0.00139 -0.00266 -0.00148 -0.00275 -0.00448 -0.00007 0.00060 0.00182 0.00207 -0.00385 -0.00012 -0.00086 0.00013 -0.00052 -0.00018 -0.00021 0.00040 -0.00051 -0.00090 -0.00143 -0.00039 0.00182 0.00149 -0.00001 -0.00034 0.00035 -0.00101 -0.00062 0.00163 -0.00019 -0.00331 0.00347 0.00134 0.00113 -0.00247 -0.00071 0.00076 -0.00006 0.00071 -0.00036 0.00194 0.00189 0.00032 0.00027 0.00704 -0.00502 0.00853 -0.00352 0.00135 0.00140 -0.00211 -0.00103 -0.00029 -0.00034 -0.00004 -0.00009 -0.00852 -0.00844 0.00511 0.00520 -0.00129 -0.00247 -0.00139 -0.00256 3.68222 2.60905 1.88421 2.38643 2.61373 2.74067 1.93713 2.53293 2.59167 2.59748 1.92346 1.91953 2.73508 2.65329 1.91311 2.15903 2.13624 1.98791 2.05085 2.03756 2.15264 2.09298 2.13856 2.08001 2.06461 2.07705 2.25664 1.94945 2.05717 2.10809 2.11793 1.98524 2.14740 2.15054 -3.14107 -0.00026 0.00141 -3.14021 -3.14139 0.00018 -3.13644 -0.00366 0.00626 3.13904 0.00099 -3.14058 3.14007 -0.00074 3.14138 -0.00024 -0.00021 3.14136 -0.00623 3.13544 -3.13786 0.00380 -0.00096 3.13978 3.14056 -0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000800 0.000238 0.009259 0.002053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.010726e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 4 4 5 5 6 6 6 8 9 9 10 14 8 7 8 11 7 10 7 12 13 9 10 1.9509 1.3807 0.9968 1.2619 1.382 1.4523 1.0251 1.3408 1.3714 1.3748 1.0179 1.0159 1.4471 1.4043 -DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 10 7 7 8 7 7 7 12 4 4 5 3 3 4 1 1 8 2 2 5 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 8 11 11 10 12 13 13 5 6 6 4 9 9 8 10 10 5 9 9 109.6644 123.7854 122.4198 113.7948 117.4196 116.7447 123.3568 119.8986 122.5886 119.2116 118.1998 119.0175 129.4857 111.4964 117.7908 120.7196 121.4896 113.7865 122.9931 123.2204 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-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 14 14 8 8 11 11 7 7 11 11 10 10 7 7 12 12 13 13 3 3 4 4 1 1 8 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 10 10 7 7 7 7 8 8 8 8 7 7 10 10 7 7 7 7 9 9 9 9 10 10 10 5 9 5 6 5 6 3 9 3 9 4 6 2 9 4 5 4 5 1 10 1 10 2 5 2 -180.0112 0.0056 -0.0305 -180.029 -180.0067 -0.0052 -180.1081 0.0778 -0.1301 180.0558 -0.0209 -180.0224 180.0335 0.0166 180.0043 0.0058 -0.0097 179.9917 0.1316 180.1307 -180.079 -0.08 0.0194 180.0378 180.0204 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 201.9656999999999 AuxInfo=1/0/N:9,8,10,7,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:14BrOO1NN2NC3C3C3C3HHHH/rB:;;;;;s4s5s6;s3s4;s1s8;s2s5s9;s4;s6;s6;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.180082 0.000000 3.200203 4.829075 0.000000 4.173375 4.089741 2.259312 0.000000 4.175102 2.252911 4.108237 2.425261 0.000000 6.036207 4.597690 4.663810 2.404569 2.345757 0.000000 4.656190 3.508090 3.546455 1.398955 1.364155 1.380286 0.000000 2.829586 3.726176 1.206160 1.481331 2.914531 3.772787 2.514294 0.000000 1.871409 2.429423 2.418514 2.435682 2.454033 4.165254 2.785053 1.433224 0.000000 2.860446 1.349189 3.627045 2.747271 1.382636 3.597093 2.341093 2.462674 1.393797 0.000000 4.969270 5.113450 2.437779 1.024214 3.352198 2.645946 2.125647 2.144926 3.357108 3.771475 0.000000 6.577067 4.656436 5.564046 3.318733 2.525766 1.013886 2.073790 4.584073 4.736728 3.899813 3.653259 0.000000 6.644273 5.522422 4.804281 2.642204 3.275541 1.003520 2.098784 4.117894 4.787966 4.431589 2.479993 1.730632 0.000000 2.614307 1.010553 4.916051 4.633696 3.149039 5.482672 4.293952 3.954473 2.530737 1.966497 5.647076 5.620537 6.365868 0.000000 1.8320060 0.6347161 0.4713963 -10.05063 -10.02541 -10.02249 -9.95464 -1.01660 -0.99415 -0.93754 -0.85249 -0.83439 -0.79536 -0.69807 -0.63596 -0.60133 -0.54971 -0.54127 -0.51309 -0.48732 -0.46126 -0.43255 -0.39448 -0.37508 -0.37353 -0.36650 -0.33896 -0.29238 -0.27703 -0.25997 -0.25074 -0.24576 -0.22884 -0.19750 -0.06574 -0.03874 -0.03264 0.01418 0.02649 0.04984 0.05284 0.06187 0.07452 0.07996 0.08526 0.14250 0.14943 0.16715 0.18121 0.22858 0.24248 0.24304 0.27567 0.28072 0.30365 0.32229 0.32734 0.33416 0.33439 0.37831 0.38939 0.39131 0.42024 0.42117 0.44622 0.45361 0.46938 0.48542 0.48744 0.51596 0.52681 0.54281 0.57030 0.65267 0.65625 0.67702 0.70792 0.71705 0.74509 0.77538 0.77816 0.78873 0.81931 0.82989 0.88612 0.89556 0.91331 0.99266 1.01801 1.03509 1.05744 1.13230 1.27279 1.36734 1.39851 1.65149 1.78206 8.19918 22.27110 22.38685 22.51593 22.66003 31.40421 31.45511 31.51702 41.48920 41.57860 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 O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81713 -18.74573 -14.06391 -14.05227 -14.01006 -10.05063 -10.02541 -10.02249 -9.95464 -1.01660 -0.99415 -0.93754 -0.85249 -0.83439 -0.79536 -0.69807 -0.63596 -0.60133 -0.54971 -0.54127 -0.51309 -0.48732 -0.46126 -0.43255 -0.39448 -0.37508 -0.37353 -0.36650 -0.33896 -0.29238 -0.27703 -0.25997 -0.25074 -0.24576 -0.22884 -0.19750 -0.06574 -0.03874 -0.03264 0.01418 0.02649 0.04984 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-0.42052 -0.81904 0.35448 0.27464 0.13317 -0.00127 -0.09255 0.06691 -0.14256 0.44222 -0.00001 0.17200 -0.01945 0.05795 0.04815 0.15504 -0.08059 0.00063 0.56548 0.00022 0.06774 -0.40528 -0.00150 0.00147 0.18680 -0.32264 0.03961 0.27209 -0.00203 -0.14960 0.00001 0.20022 -0.64517 -0.01219 0.42926 0.39275 1.07994 0.34600 0.85715 1.56928 0.47560 -0.16752 -0.46999 0.72033 0.11904 0.24205 0.56842 0.17247 -0.07078 0.40887 -0.31851 -0.64752 -0.00077 -0.06081 -0.02190 0.00630 -0.02132 0.00343 -0.04458 0.00103 -0.00137 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21293 0.80145 0.93166 1.36737 1.37137 0.15185 0.50465 0.54360 0.01157 0.02168 0.02282 1.13231 0.85939 0.95403 0.88871 1.06872 1.10820 1.28554 0.24022 0.32618 0.50059 1.13241 0.85925 0.97028 0.83562 1.28081 1.09029 1.05106 0.40348 0.21493 0.36920 1.15924 0.83105 0.83341 0.73596 0.97302 0.96479 1.15664 0.17069 0.13982 0.47879 1.15969 0.83040 0.88289 0.73103 0.93935 1.04240 0.96802 0.01085 0.18980 0.32620 1.15902 0.83141 0.81986 0.72107 0.94787 1.00665 1.21278 0.17190 0.20082 0.53651 1.17446 0.81453 0.78449 0.17756 0.85655 0.86862 0.78731 -0.00766 0.17283 0.16895 1.17448 0.81404 0.79285 0.13503 0.80714 0.92721 0.78621 0.03199 0.07117 0.13948 1.17418 0.81421 0.71782 0.70310 0.77778 0.90837 0.96720 -0.03894 0.16271 0.35885 1.17441 0.81414 0.78438 0.20588 0.88743 0.84269 0.80136 -0.03374 0.05570 0.16755 0.48658 0.18498 0.48439 0.15842 0.49832 0.18089 0.46433 0.17568 4.6662 -0.0711 -0.0004 4.6668 -46.5507 -75.3614 -68.6104 14.7420 -0.0064 0.0029 16.9568 -11.8539 -5.1029 14.7420 -0.0064 0.0029 133.1513 -7.2522 -0.0227 37.5057 -9.2663 -0.0319 23.4068 0.0721 -0.0057 -0.0065 -1180.2022 -778.9619 -74.5442 36.3738 -0.0758 78.1554 0.0256 -0.0246 0.0118 -316.7201 -286.8977 -129.5049 -0.0016 -0.0189 -3.2465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.9656999999999 AuxInfo=1/0/N:9,8,10,7,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:14BrOO1NN2NC3C3C3C3HHHH/rB:;;;;;s4s5s6;s3s4;s1s8;s2s5s9;s4;s6;s6;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.195222 0.000000 3.247417 4.889999 0.000000 4.220796 4.094773 2.340859 0.000000 4.232500 2.305289 4.169428 2.388290 0.000000 6.083115 4.634842 4.717924 2.377948 2.330246 0.000000 4.708344 3.535643 3.619085 1.382028 1.340823 1.374803 0.000000 2.921111 3.768560 1.261883 1.452339 2.912849 3.738566 2.500320 0.000000 1.950917 2.447468 2.451312 2.396622 2.441937 4.133029 2.758256 1.447130 0.000000 2.928709 1.380688 3.689698 2.717228 1.371382 3.574168 2.317763 2.487849 1.404330 0.000000 5.003745 5.119867 2.483578 1.025147 3.320098 2.624001 2.116613 2.088447 3.310706 3.742274 0.000000 6.599051 4.662921 5.609772 3.280467 2.481517 1.017945 2.045938 4.540995 4.684552 3.846144 3.631244 0.000000 6.700284 5.570943 4.856720 2.632289 3.272792 1.015884 2.111395 4.083134 4.763772 4.422220 2.466722 1.760447 0.000000 2.562769 0.996768 4.893117 4.574469 3.156099 5.469573 4.266679 3.932608 2.492330 1.956035 5.584393 5.589459 6.358837 0.000000 1.8061547 0.6208988 0.4620580 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2278 NPrTT= 11683 LenC2= 2203 LenP2D= 8156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 2.38D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 106 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -482.123819256664 -481.971394476615 0.152424780049 -482.271675134415 -0.300280657800 -482.322767630467 -0.051092496052 -482.342919100003 -0.020151469536 -482.347487341886 -0.004568241883 -482.348000324270 -0.000512982384 -482.348027749651 -0.000027425382 -482.348031778174 -0.000004028523 -482.348032104752 -0.000000326578 -482.348032138959 -0.000000034207 -482.348032143727 -0.000000004767 -482.348032145082 -0.000000001355 -482.348032145214 -0.000000000132 -482.348032145221 -0.000000000007 -482.348032145213 0.000000000008 -482.348032145 16 4.717329859316e+02 -2.105044154218e+03 6.604124819181e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18963171. IVT= 55529 IEndB= 55529 NGot= 939524096 MDV= 921495558 LenX= 921495558 LenY= 921483236 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.83582832e+00 -2.79767209e-02 -1.70162284e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 8 8 7 7 7 6 6 6 6 1 1 1 1 -0.031345722 -0.001794943 -0.000007000 -0.026749320 -0.022905878 -0.000009401 -0.046741805 0.073498954 0.000035711 0.005412658 -0.035027702 0.000077937 0.006330695 0.022064159 0.000009014 -0.009992740 -0.001736652 -0.000000849 -0.007490875 -0.008159026 0.000000106 0.055572549 -0.045304547 -0.000196897 0.018903920 0.000166913 0.000087267 0.025144308 0.009859639 -0.000001278 -0.003984247 0.001504888 0.000000708 -0.002809360 -0.005004210 0.000000938 0.005632518 0.010886797 -0.000000005 0.012117420 0.001951607 0.000003748 0.073498954 0.020931424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.359101522533 -482.359123844932 -0.000022322398 -482.359022423534 0.000101421398 -482.359157994480 -0.000135570946 -482.359162814809 -0.000004820330 -482.359162935833 -0.000000121023 -482.359162961289 -0.000000025456 -482.359162962104 -0.000000000816 -482.359162962198 -0.000000000094 -482.359162962201 -0.000000000003 -482.359162962 10 4.714888132703e+02 -2.099599845411e+03 6.577612056912e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18963115. IVT= 55529 IEndB= 55529 NGot= 939524096 MDV= 921495558 LenX= 921495558 LenY= 921483236 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= 5995 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 O O O O O O O O O O O O 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 -18.815700 -18.746151 -14.075092 -14.058162 -14.017585 -10.057163 -10.030582 -10.026645 -9.963301 -1.008482 -0.975059 -0.941591 -0.860705 -0.849431 -0.780084 -0.703657 -0.639674 -0.614444 -0.558142 -0.539545 -0.514408 -0.487120 -0.468584 -0.439434 -0.388457 -0.373115 -0.370003 -0.361198 -0.340831 -0.286305 -0.275494 -0.263130 -0.257488 -0.251882 -0.224144 -0.202104 -0.071350 -0.059956 -0.041836 0.017362 0.023510 0.049943 0.051634 0.055714 0.067796 0.075845 0.084540 0.140703 0.148070 0.154566 0.176172 0.228916 0.236330 0.236436 0.271846 0.282118 0.296114 0.320089 0.326069 0.327620 0.331848 0.380074 0.380955 0.395589 0.415722 0.419346 0.447441 0.456832 0.468118 0.483477 0.483784 0.508731 0.512807 0.534044 0.546211 0.650400 0.652874 0.677579 0.707713 0.716675 0.747247 0.773965 0.775832 0.782297 0.815119 0.830594 0.869598 0.897403 0.913755 0.982056 0.994616 1.031540 1.047338 1.116704 1.275422 1.360064 1.393022 1.651972 1.773055 7.911086 22.262336 22.385081 22.500068 22.643385 31.397622 31.446101 31.508829 41.487161 41.574103 29.115899 29.117342 22.044099 22.046149 22.045150 15.959642 15.957696 15.957901 15.955621 2.477027 2.177980 2.310865 2.009205 2.188766 0.931806 1.585500 1.740644 1.834774 1.515262 1.765888 1.641920 1.579481 1.825580 1.212021 1.271186 1.563772 2.414797 1.447453 2.357753 1.095118 0.940178 1.936304 1.886914 1.772483 2.411949 1.650284 2.033023 1.503359 2.133533 1.349976 1.095871 0.466114 0.256191 1.385549 2.276210 1.533215 0.987636 2.366013 2.037713 2.661263 1.251437 1.873428 1.156050 1.494682 1.449306 1.271439 1.811170 2.178659 2.419476 1.326892 1.401588 2.661823 1.449346 2.310050 1.543521 2.228914 1.954085 1.057744 1.990312 2.643578 1.942908 3.268912 2.084145 3.177992 2.067341 2.142304 2.252565 2.335317 2.478106 2.527075 2.703906 2.644215 2.342732 2.882110 2.836665 2.841638 2.725783 3.104215 2.976081 2.514413 2.723184 2.844943 2.842545 2.567354 3.341035 3.902927 3.837905 5.066965 5.237134 3.487694 57.399910 57.400790 57.397965 57.379766 80.071934 80.075100 80.071504 105.847151 105.841454 4.714888132703D+02 PT273.700S 2018-01-22T01:41:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O N N N C C C C H H H H 0.059055 -0.363891 -0.207333 -0.443411 -0.080629 -0.607890 0.202350 0.320394 -0.545274 0.300214 0.328440 0.357188 0.320797 0.359990 0.00000 -10.05716 -10.03058 -10.02665 -9.96330 -1.00848 -0.97506 -0.94159 -0.86070 -0.84943 -0.78008 -0.70366 -0.63967 -0.61444 -0.55814 -0.53955 -0.51441 -0.48712 -0.46858 -0.43943 -0.38846 -0.37311 -0.37000 -0.36120 -0.34083 -0.28631 -0.27549 -0.26313 -0.25749 -0.25188 -0.22414 -0.20210 -0.07135 -0.05996 -0.04184 0.01736 0.02351 0.04994 0.05163 0.05571 0.06780 0.07585 0.08454 0.14070 0.14807 0.15457 0.17617 0.22892 0.23633 0.23644 0.27185 0.28212 0.29611 0.32009 0.32607 0.32762 0.33185 0.38007 0.38096 0.39559 0.41572 0.41935 0.44744 0.45683 0.46812 0.48348 0.48378 0.50873 0.51281 0.53404 0.54621 0.65040 0.65287 0.67758 0.70771 0.71667 0.74725 0.77396 0.77583 0.78230 0.81512 0.83059 0.86960 0.89740 0.91375 0.98206 0.99462 1.03154 1.04734 1.11670 1.27542 1.36006 1.39302 1.65197 1.77305 7.91109 22.26234 22.38508 22.50007 22.64338 31.39762 31.44610 31.50883 41.48716 41.57410 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 O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81570 -18.74615 -14.07509 -14.05816 -14.01758 -10.05716 -10.03058 -10.02665 -9.96330 -1.00848 -0.97506 -0.94159 -0.86070 -0.84943 -0.78008 -0.70366 -0.63967 -0.61444 -0.55814 -0.53955 -0.51441 -0.48712 -0.46858 -0.43943 -0.38846 -0.37311 -0.37000 -0.36120 -0.34083 -0.28631 -0.27549 -0.26313 -0.25749 -0.25188 -0.22414 -0.20210 -0.07135 -0.05996 -0.04184 0.01736 0.02351 0.04994 0.05163 0.05571 0.06780 0.07585 0.08454 0.14070 0.14807 0.15457 0.17617 0.22892 0.23633 0.23644 0.27185 0.28212 0.29611 0.32009 0.32607 0.32762 0.33185 0.38007 0.38096 0.39559 0.41572 0.41935 0.44744 0.45683 0.46812 0.48348 0.48378 0.50873 0.51281 0.53404 0.54621 0.65040 0.65287 0.67758 0.70771 0.71667 0.74725 0.77396 0.77583 0.78230 0.81512 0.83059 0.86960 0.89740 0.91375 0.98206 0.99462 1.03154 1.04734 1.11670 1.27542 1.36006 1.39302 1.65197 1.77305 7.91109 22.26234 22.38508 22.50007 22.64338 31.39762 31.44610 31.50883 41.48716 41.57410 0.00007 0.00007 -0.00007 -0.00012 0.00003 -0.00014 -0.00035 -0.00029 0.00021 0.01756 0.00865 0.01354 -0.01697 -0.01449 0.47677 0.31878 -0.12724 -0.09116 -0.05563 0.04678 -0.04634 0.06464 -0.07587 0.00000 -0.13151 0.00015 -0.02253 0.00007 -0.00930 0.00001 0.01604 0.00000 0.00002 0.00092 0.00684 -0.00001 -0.00018 -0.19954 0.00025 0.05648 -0.00843 -0.00627 -0.00001 -0.01197 -0.00039 -0.02540 -0.04443 0.03698 -0.00056 0.03361 -0.03212 -0.01686 0.00765 0.06034 0.09455 0.13996 -0.04313 0.03977 0.01556 -0.00034 0.00012 0.04527 0.14620 0.02362 -0.00011 0.01544 0.00251 0.00001 0.00287 -0.03446 0.00111 0.00831 0.00020 0.00414 0.07734 -0.00865 -0.00042 -0.06800 -0.00025 -0.06265 0.04036 0.00872 0.09432 0.03615 -0.03111 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-0.00037 -0.33952 -0.35068 -0.16740 -0.00242 -0.77607 0.00572 1.50762 -0.51846 -0.92962 -0.15301 0.58007 0.02313 -0.59922 -0.05053 -0.37167 -0.32302 0.26722 -0.36865 -0.34755 -0.20947 -0.00076 -0.00259 -0.31165 0.06331 -0.23298 0.00069 0.38083 0.09900 -0.00050 -0.17978 -0.01322 0.00106 -0.03077 -0.00174 -0.26139 0.08093 0.46206 0.00509 -0.68326 0.01234 1.36587 0.49029 -0.01371 -0.20820 0.42227 -1.76635 -0.14160 0.14063 1.65254 -0.38840 0.17818 -0.43395 0.07226 -0.03144 0.28151 -0.25453 0.33038 0.54370 -0.08714 0.17215 -0.17498 -0.04675 0.04081 0.00280 0.01517 -0.02817 -0.01160 0.00744 -0.01756 0.01315 -0.00006 0.00003 0.00002 0.00020 -0.00006 0.00003 -0.00015 -0.00023 -0.00012 0.00520 0.02260 -0.04013 0.10736 -0.00210 0.02365 -0.06604 -0.07904 -0.02151 -0.16819 -0.08427 0.07157 0.10150 0.14626 0.00003 -0.01734 0.00001 0.00698 -0.00002 -0.00028 -0.00001 -0.01006 -0.00001 0.00001 -0.02467 -0.00583 -0.00001 -0.00005 -0.01355 0.00005 -0.09236 -0.02361 -0.03612 -0.00035 -0.07453 -0.00075 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-0.69156 -0.33844 0.33749 -0.28973 0.00191 -0.31590 -0.00197 -0.00232 0.15942 0.01563 -0.40722 -0.00014 0.27244 0.14517 0.00030 0.13036 -0.14299 0.00468 0.07586 0.00125 0.01407 -0.05898 -0.27575 -0.00306 0.93189 -0.01303 -1.47282 -0.89507 0.00969 0.16947 -0.34203 1.17948 0.41299 1.22082 1.25896 -0.62157 -0.14381 0.59862 0.37490 0.24607 -0.61993 -0.65799 0.36344 0.73396 -0.00091 -0.13871 -0.08188 -0.03593 0.03009 -0.00847 0.02250 -0.01513 -0.00390 -0.01239 0.00160 -0.01827 0.00033 0.00001 -0.00002 -0.00002 -0.00008 -0.00025 0.00007 0.00006 0.00015 0.11118 -0.03724 0.02362 0.03150 0.03952 -0.01011 0.04803 0.10400 -0.05525 -0.03579 -0.16161 0.05796 0.00234 -0.11316 -0.00001 0.05313 -0.00006 -0.04867 0.00020 0.13729 0.00002 0.01083 -0.00002 0.00001 -0.01111 0.01151 0.00001 -0.00001 0.00738 0.00004 -0.07800 0.12658 0.01625 0.00008 0.00921 0.00059 0.03567 0.12762 -0.09986 0.05791 -0.09333 -0.00733 0.04622 -0.00073 -0.00701 0.04506 0.03377 -0.01893 0.02295 -0.00532 -0.00024 -0.00003 -0.03660 0.07531 -0.00103 0.00000 0.06791 -0.06473 -0.00015 -0.03094 -0.12303 0.00448 0.12288 0.00066 -0.03903 -0.17475 0.20276 0.00173 -0.13041 -0.00082 -0.25532 0.05607 -0.01612 -0.19718 -0.05122 0.07310 -0.42763 0.08948 -0.06493 -0.68520 0.61338 0.08019 -0.58809 0.18909 0.56078 0.06388 -0.08742 0.03244 -0.43886 0.42614 0.05654 -0.00048 0.01462 -0.00082 -0.00225 0.00227 -0.00023 0.00599 -0.02742 0.01140 0.00047 -0.00005 0.00018 0.00025 0.00071 0.00128 -0.00054 0.00036 -0.00050 0.00146 -0.00325 0.00673 0.00897 0.01477 0.00652 0.00743 0.03723 -0.01248 -0.02035 -0.09286 0.03007 0.00155 -0.09034 -0.00003 0.03255 -0.00005 -0.02149 0.00007 0.11364 -0.00006 -0.07577 -0.00006 -0.00004 0.00756 -0.01414 0.00003 -0.00002 -0.00698 0.00014 -0.49777 0.76834 -0.04460 -0.00083 0.11613 0.00569 0.35766 0.94171 -0.73096 0.25561 -0.74598 0.33210 0.46678 -0.00263 -0.03333 -0.03577 -0.00886 0.23953 0.42886 0.06113 -0.00034 0.00198 0.11749 -0.06627 0.21454 -0.00050 0.03856 0.56582 0.00093 0.08850 -0.45945 0.01575 0.17928 -0.00057 -0.41218 -0.11067 -0.24321 -0.00356 -0.12345 0.00033 0.09335 -0.68584 0.02152 0.34614 0.42527 0.19906 1.01392 -0.55443 0.41327 1.78580 0.36614 -0.33093 0.73054 -0.41272 0.17171 0.58682 -0.17650 0.04717 0.36763 -0.27499 -0.77944 -0.00429 -0.06180 -0.02565 0.00195 -0.02112 0.00475 -0.04164 -0.00804 0.00166 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21529 0.79061 0.91773 1.36467 1.36964 0.16908 0.51534 0.55258 0.01090 0.02155 0.02297 1.13234 0.85937 0.95516 0.89556 1.06162 1.10117 1.28769 0.22608 0.34289 0.50715 1.13253 0.85916 0.97463 0.86230 1.25405 1.06937 1.05156 0.40790 0.24689 0.38534 1.15919 0.83109 0.83277 0.71993 0.97994 0.97775 1.15887 0.15394 0.13448 0.46889 1.15961 0.83048 0.87916 0.70925 0.95243 1.05707 0.96768 0.00208 0.17937 0.31840 1.15903 0.83141 0.81932 0.72655 0.94621 1.00403 1.21316 0.16961 0.20970 0.53366 1.17440 0.81454 0.78417 0.15407 0.86531 0.87409 0.80000 -0.01212 0.17670 0.16248 1.17452 0.81411 0.78958 0.17176 0.80651 0.91259 0.77766 0.04167 0.07041 0.15630 1.17430 0.81419 0.72134 0.70664 0.74690 0.90179 0.94666 0.01034 0.12674 0.34468 1.17443 0.81417 0.78239 0.23544 0.88272 0.83714 0.80072 -0.03633 0.06132 0.17391 0.48557 0.17952 0.48209 0.15753 0.49082 0.18241 0.47198 0.17375 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O N N N C C C C H H H H 0.049655 -0.369008 -0.243711 -0.416856 -0.055523 -0.612670 0.206377 0.284896 -0.493593 0.274104 0.334902 0.360381 0.326775 0.354271 0.00000 2.07143003e+00 -2.98472711e-02 -6.05193287e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2650 -0.0759 -0.0015 5.2656 -46.8940 -76.9160 -68.7639 14.7361 0.0012 -0.0062 17.2973 -12.7247 -4.5726 14.7361 0.0012 -0.0062 134.2332 -5.3908 -0.0243 41.3804 -8.4848 0.0116 24.4196 0.2807 -0.0146 0.0074 -1204.3251 -806.6045 -74.8155 38.4788 0.0859 72.6556 -0.0180 0.1244 0.0060 -326.6538 -291.8357 -131.8834 -0.0105 0.0477 -3.6815 0 -482.359163 9.769E-9 5.105E-4 12.8601168,-9.4604852,-3.3996316,10.9559472,0.0008745,-0.0046413 C01 [X(C4H4Br1N3O2)] 2.07143 -0.0298473 -0.0006052 @ 0.000799365 0.000030543 -0.000008117 0.000464788 0.000280777 0.000008926 -0.000363774 0.000297111 -0.000175947 -0.000753206 0.001301163 -0.000116018 0.000182339 0.000181811 -0.000002984 -0.000231714 0.000049106 -0.000003329 0.000652777 -0.001047028 -0.000022749 0.001374613 -0.000945160 0.000434551 -0.001578304 -0.000214318 -0.000125885 -0.000479042 0.000099210 0.000001085 0.000121663 -0.000153651 0.000010129 -0.000000351 0.000111759 0.000006259 -0.000043114 -0.000008577 -0.000001729 -0.000146042 0.000017255 -0.000004192 201.9656999999999 AuxInfo=1/0/N:9,8,10,7,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:14BrOO1NN2NC3C3C3C3HHHH/rB:;;;;;s4s5s6;s3s4;s1s8;s2s5s9;s4;s6;s6;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000240897 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4BrN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.9656999999999 0 1 AuxInfo=1/0/N:9,8,10,7,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:14BrOO1NN2NC3C3C3C3HHHH/rB:;;;;;s4s5s6;s3s4;s1s8;s2s5s9;s4;s6;s6;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18098.inp" -scrdir="/scratch/" chk=000240897-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 000240897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 16 16 14 14 14 12 12 12 12 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 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 (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| 0.001572 0.000515 0.006016 0.002164 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.145544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 487.9906748891 109 251 109 36 36 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.9656999999999 AuxInfo=1/0/N:9,8,10,7,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:14BrOO1NN2NC3C3C3C3HHHH/rB:;;;;;s4s5s6;s3s4;s1s8;s2s5s9;s4;s6;s6;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.195221 0.000000 3.247417 4.889999 0.000000 4.220796 4.094773 2.340858 0.000000 4.232500 2.305290 4.169428 2.388291 0.000000 6.083114 4.634842 4.717923 2.377948 2.330245 0.000000 4.708344 3.535643 3.619084 1.382028 1.340823 1.374803 0.000000 2.921111 3.768560 1.261883 1.452339 2.912850 3.738566 2.500320 0.000000 1.950916 2.447468 2.451312 2.396621 2.441937 4.133029 2.758256 1.447130 0.000000 2.928709 1.380689 3.689698 2.717228 1.371382 3.574167 2.317762 2.487849 1.404330 0.000000 5.003744 5.119867 2.483578 1.025147 3.320098 2.624000 2.116613 2.088448 3.310706 3.742273 0.000000 6.599051 4.662921 5.609772 3.280468 2.481517 1.017946 2.045939 4.540995 4.684552 3.846144 3.631244 0.000000 6.700285 5.570944 4.856720 2.632290 3.272792 1.015884 2.111396 4.083135 4.763772 4.422220 2.466723 1.760447 0.000000 2.562769 0.996767 4.893116 4.574469 3.156100 5.469573 4.266679 3.932607 2.492330 1.956036 5.584392 5.589459 6.358837 0.000000 C4H4BrN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.9656999999999 AuxInfo=1/0/N:9,8,10,7,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.1/rA:14BrOO1NN2NC3C3C3C3HHHH/rB:;;;;;s4s5s6;s3s4;s1s8;s2s5s9;s4;s6;s6;s2;/rC:;;;;;;;;;;;;;; 1.8061545 0.6208989 0.4620580 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= 2278 NPrTT= 11683 LenC2= 2203 LenP2D= 8156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 2.38D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -482.133080712504 -481.481661419778 0.651419292726 -481.966115982397 -0.484454562619 -482.265507729736 -0.299391747339 -482.327799900277 -0.062292170542 -482.355472027061 -0.027672126784 -482.358807028301 -0.003335001240 -482.359098016075 -0.000290987774 -482.359137689747 -0.000039673673 -482.359150181044 -0.000012491297 -482.359151809585 -0.000001628540 -482.359151907939 -0.000000098355 -482.359151919681 -0.000000011742 -482.359151920935 -0.000000001254 -482.359151921063 -0.000000000128 -482.359151921066 -0.000000000003 -482.359151921 16 4.714888306894e+02 -2.099599924340e+03 6.577612668405e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18963291. IVT= 55705 IEndB= 55705 NGot= 939524096 MDV= 921495382 LenX= 921495382 LenY= 921483060 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523843 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18951875. 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 43 vectors produced by pass 0 Test12= 5.84D-15 2.22D-09 XBig12= 2.87D+02 1.04D+01. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 8.69D+01 1.82D+00. 42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 4.74D-01 1.84D-01. 42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 6.20D-04 3.93D-03. 38 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 2.14D-07 9.48D-05. 9 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 1.78D-11 5.97D-07. 2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 1.22D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 218 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.138 2.966 95.858 -0.021 -0.003 32.871 256.462 25.734 230.354 -0.054 -0.039 45.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT330.600S 2018-01-22T01:43:29.000+01:00 -18.81570 -18.74615 -14.07509 -14.05816 -14.01758 -10.05716 -10.03058 -10.02665 -9.96330 -1.00848 -0.97506 -0.94159 -0.86070 -0.84943 -0.78008 -0.70366 -0.63967 -0.61444 -0.55814 -0.53954 -0.51441 -0.48712 -0.46858 -0.43943 -0.38846 -0.37311 -0.37000 -0.36120 -0.34083 -0.28631 -0.27549 -0.26313 -0.25749 -0.25188 -0.22414 -0.20210 -0.07135 -0.05995 -0.04183 0.01736 0.02351 0.04995 0.05164 0.05572 0.06780 0.07585 0.08454 0.14071 0.14807 0.15457 0.17617 0.22891 0.23632 0.23643 0.27184 0.28211 0.29610 0.32009 0.32607 0.32762 0.33184 0.38008 0.38091 0.39559 0.41572 0.41933 0.44740 0.45681 0.46810 0.48347 0.48378 0.50873 0.51280 0.53404 0.54623 0.65040 0.65287 0.67758 0.70772 0.71667 0.74725 0.77396 0.77583 0.78230 0.81513 0.83060 0.86960 0.89740 0.91376 0.98205 0.99461 1.03154 1.04734 1.11670 1.27542 1.36006 1.39302 1.65197 1.77306 7.91112 22.26234 22.38508 22.50007 22.64339 31.39762 31.44610 31.50883 41.48716 41.57410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O N N N C C C C H H H H 0.049668 -0.369015 -0.243716 -0.416821 -0.055502 -0.612654 0.206365 0.284857 -0.493582 0.274078 0.334903 0.360375 0.326769 0.354275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O O N N N C C C C 0.049668 -0.014740 -0.243716 -0.081917 -0.055502 0.074490 0.206365 0.284857 -0.493582 0.274078 0.00000 -2.06913417e+00 -1.00960187e-01 6.04932830e-04 1.39137563e+02 2.96608036e+00 9.58575222e+01 -2.05354018e-02 -3.48120929e-03 3.28711907e+01 -9.2339 -4.4259 -0.0008 -0.0005 0.0004 4.6615 76.3263 167.1480 170.0383 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 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 76.3221 167.1476 170.0379 193.7103 244.8637 279.5283 317.5150 326.7866 379.9467 508.1756 527.0090 533.1490 566.1076 590.6984 628.9653 636.2529 668.4158 703.9261 745.0540 946.6597 975.3828 1027.0439 1097.0107 1200.0477 1218.6983 1316.3829 1405.3665 1480.7209 1519.8347 1582.9624 1630.1670 1658.1468 3463.4989 3505.6605 3555.4525 3706.0422 7.4974 6.2653 11.8153 6.7033 16.6133 6.5652 3.5311 1.1447 7.0220 10.5819 1.1167 1.1403 7.6657 4.7301 2.0154 7.4086 5.3654 3.1102 7.4046 6.3908 3.0655 3.2643 2.8795 7.0769 1.5719 1.6162 5.8644 4.8115 7.9019 2.1508 1.8885 5.9749 1.0645 1.0778 1.0458 1.1053 0.0257 0.1031 0.2013 0.1482 0.5869 0.3022 0.2097 0.0720 0.5972 1.6101 0.1827 0.1910 1.4474 0.9724 0.4697 1.7670 1.4124 0.9080 2.4217 3.3744 1.7183 2.0287 2.0417 6.0047 1.3756 1.6501 6.8242 6.2155 10.7541 3.1753 2.9568 9.6788 7.5234 7.8044 7.7891 8.9443 5.0875 2.7261 0.3404 8.4868 1.5103 4.8051 5.0878 75.1503 18.6359 2.2862 0.6943 388.0872 17.8220 7.9599 48.9226 7.7886 17.8976 5.2867 91.0709 57.3219 9.2637 38.3597 79.0396 3.4773 167.4151 40.4020 85.1319 30.6290 216.6203 242.6304 724.6406 462.1137 54.8488 29.6686 137.7253 52.4738 35 8 8 7 7 7 6 6 6 6 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.31 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