Gaussian 09 GINC-KIMIK2032 CBGUSER 000072851 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 191.98899999999992 0 1 AuxInfo=1/0/N:6,7,8,9,3,5,4,10,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s1s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32755.inp" -scrdir="/scratch/" chk=000072851.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000072851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 5 19 4 5 11 12 6 7 13 14 8 15 9 16 10 17 10 18 1.8899 1.4218 0.9723 1.4911 1.5318 1.0979 1.0971 1.3948 1.3949 1.0945 1.095 1.395 1.0869 1.3949 1.0869 1.3948 1.087 1.3947 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 11 3 3 6 2 2 2 3 3 13 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 5 11 12 11 12 12 6 7 7 3 13 14 13 14 14 8 15 15 9 16 16 10 17 17 10 18 18 8 9 9 107.0415 112.9815 109.0113 109.9365 109.2812 109.3705 106.0197 120.0564 119.9465 119.9971 109.5579 108.5241 108.5486 110.0844 111.1521 108.9174 119.9986 120.6937 119.3076 119.9995 120.7962 119.2043 120.0021 119.0768 120.9212 120.0033 119.0743 120.9224 120.0055 119.9951 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 5 5 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 7 7 3 3 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 18 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 13 14 6 7 6 7 6 7 2 13 14 2 13 14 2 13 14 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 1 9 1 9 1 8 1 8 -179.7308 -59.5071 58.7272 -90.007 89.9911 148.292 -31.7098 32.4768 -147.5251 -61.4779 179.255 58.4842 60.0709 -59.1963 -179.9671 175.7227 56.4555 -64.3152 -179.9951 0.1209 0.0068 -179.8772 179.9992 0.0609 -0.0026 -179.941 -0.0066 -179.9794 179.8791 -0.0937 -0.0018 -179.9889 179.9375 -0.0496 179.9793 0.0022 -0.0484 179.9744 -179.9751 0.002 0.0118 179.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 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= 3003 NPrTT= 14928 LenC2= 2925 LenP2D= 10591. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 8.31D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00272 0.00390 0.01682 0.02125 0.02155 0.02157 0.02157 0.02158 0.02159 0.02186 0.02200 0.04322 0.05446 0.05604 0.05954 0.09634 0.11274 0.13072 0.13602 0.15710 0.15879 0.16000 0.16036 0.16931 0.17964 0.21887 0.21993 0.22632 0.23689 0.24231 0.25006 0.25440 0.31489 0.33852 0.34042 0.34257 0.34459 0.34673 0.35160 0.35178 0.35341 0.35703 0.41588 0.42366 0.42646 0.46299 0.46521 0.47039 0.48634 0.53137 RFO step: Lambda=-2.29252166D-08. 1 2 0.00011485 0.00000001 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.72317 2.78787 1.86994 2.87663 2.90968 2.09288 2.09100 2.67930 2.68411 2.09915 2.09817 2.67391 2.07280 2.67000 2.06706 2.66100 2.06689 2.66449 2.06722 1.91424 1.99846 1.93048 1.91336 1.86627 1.88409 1.86584 2.10440 2.11410 2.06468 1.87469 1.92060 1.93693 1.90577 1.92472 1.90093 2.12014 2.09005 2.07299 2.11349 2.07545 2.09416 2.07108 2.10540 2.10670 2.07756 2.10225 2.10337 2.08126 2.08251 2.11941 3.03386 -1.17658 0.92875 -2.04968 1.09323 2.12369 -1.01658 0.07047 -3.06981 -1.27424 2.92667 0.83856 0.87065 -1.21162 2.98346 2.87282 0.79054 -1.29756 3.14104 -0.00266 -0.00183 3.13765 -3.14041 -0.01264 0.00247 3.13024 0.00034 3.14014 -3.13917 0.00063 -0.00161 3.14151 -3.12923 0.01388 3.13987 0.00058 0.00008 -3.13922 -3.13925 0.00004 0.00083 3.14012 -0.00002 0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00026 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00006 -0.00004 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00002 -0.00007 -0.00006 0.00005 0.00007 -0.00013 0.00010 -0.00004 0.00010 -0.00013 0.00003 -0.00015 -0.00005 -0.00007 0.00007 0.00009 0.00011 -0.00004 0.00003 0.00001 -0.00005 0.00000 0.00005 0.00009 -0.00010 0.00001 0.00008 -0.00008 0.00000 0.00005 0.00006 -0.00011 -0.00026 -0.00029 -0.00023 0.00017 0.00012 0.00035 0.00029 0.00032 0.00027 -0.00021 -0.00010 -0.00033 -0.00028 -0.00017 -0.00041 -0.00034 -0.00023 -0.00047 -0.00005 -0.00004 0.00000 0.00001 0.00006 0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00003 0.00004 0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00007 -0.00005 -0.00004 0.00009 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00006 -0.00004 -0.00005 0.00003 0.00001 -0.00002 -0.00001 0.00005 -0.00004 0.00006 -0.00008 -0.00006 0.00004 0.00004 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00021 0.00025 0.00017 -0.00005 0.00000 -0.00011 -0.00006 -0.00003 0.00002 0.00006 0.00011 0.00004 0.00008 0.00012 0.00006 0.00008 0.00012 0.00006 -0.00001 0.00003 -0.00006 -0.00002 -0.00004 -0.00002 0.00001 0.00003 0.00006 0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00003 -0.00018 0.00035 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00006 -0.00005 -0.00005 0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00005 0.00002 -0.00012 0.00000 0.00001 0.00003 -0.00009 0.00012 -0.00006 0.00009 -0.00008 -0.00001 -0.00009 -0.00013 -0.00014 0.00012 0.00013 0.00012 -0.00002 0.00005 -0.00003 -0.00003 -0.00002 0.00004 0.00009 -0.00010 0.00001 0.00009 -0.00006 -0.00003 0.00008 0.00006 -0.00014 -0.00004 -0.00003 -0.00006 0.00012 0.00012 0.00023 0.00023 0.00029 0.00029 -0.00014 0.00001 -0.00029 -0.00020 -0.00005 -0.00035 -0.00026 -0.00011 -0.00041 -0.00005 -0.00001 -0.00005 -0.00001 0.00002 0.00004 0.00002 0.00004 0.00005 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 3.72300 2.78822 1.86996 2.87664 2.90967 2.09288 2.09100 2.67924 2.68417 2.09910 2.09812 2.67394 2.07279 2.66996 2.06705 2.66099 2.06691 2.66454 2.06724 1.91413 1.99846 1.93049 1.91338 1.86618 1.88420 1.86578 2.10449 2.11402 2.06468 1.87459 1.92046 1.93679 1.90588 1.92485 1.90105 2.12012 2.09010 2.07296 2.11347 2.07544 2.09420 2.07117 2.10530 2.10672 2.07765 2.10219 2.10335 2.08134 2.08256 2.11928 3.03381 -1.17661 0.92868 -2.04956 1.09335 2.12392 -1.01635 0.07075 -3.06952 -1.27439 2.92667 0.83827 0.87045 -1.21167 2.98311 2.87255 0.79043 -1.29797 3.14099 -0.00267 -0.00188 3.13764 -3.14039 -0.01260 0.00249 3.13028 0.00038 3.14014 -3.13916 0.00060 -0.00159 3.14152 -3.12923 0.01388 3.13987 0.00057 0.00011 -3.13919 -3.13927 0.00002 0.00081 3.14010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000011 0.000614 0.000115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.530165e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 5 19 4 5 11 12 6 7 13 14 8 15 9 16 10 17 10 18 1.9702 1.4753 0.9895 1.5222 1.5397 1.1075 1.1065 1.4178 1.4204 1.1108 1.1103 1.415 1.0969 1.4129 1.0938 1.4081 1.0938 1.41 1.0939 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 4 5 5 11 3 3 6 2 2 2 3 3 13 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 5 11 12 11 12 12 6 7 7 3 13 14 13 14 14 8 15 15 9 16 16 10 17 17 10 18 18 8 9 9 109.678 114.5034 110.6085 109.6272 106.9294 107.9503 106.9048 120.5732 121.1291 118.2977 107.4116 110.042 110.9777 109.1924 110.2785 108.9154 121.4753 119.7513 118.7733 121.0942 118.9146 119.9864 118.6639 120.6307 120.7053 119.0353 120.4502 120.5145 119.2476 119.3188 121.4335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 19 19 19 5 5 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 7 7 3 3 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 13 14 6 7 6 7 6 7 2 13 14 2 13 14 2 13 14 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 1 9 1 9 1 8 1 173.8272 -67.413 53.2132 -117.4381 62.6375 121.6785 -58.2459 4.0374 -175.8869 -73.0088 167.6857 48.0461 49.8846 -69.4209 170.9395 164.6002 45.2948 -74.3449 179.9686 -0.1522 -0.105 179.7742 -179.9324 -0.7244 0.1416 179.3496 0.0193 179.9166 -179.8611 0.0362 -0.092 179.995 -179.2915 0.7955 179.9015 0.0334 0.0043 -179.8638 -179.8656 0.0024 0.0473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:6,7,8,9,3,5,4,10,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s1s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.804603 0.000000 6.170778 2.413735 0.000000 4.679717 2.937814 1.491062 0.000000 6.914365 1.421782 1.531827 2.520574 0.000000 4.161553 3.971713 2.500375 1.394769 3.349317 0.000000 4.161323 3.174623 2.499133 1.394933 3.347849 2.415918 0.000000 2.855502 4.936300 3.781983 2.415971 4.575843 1.394974 2.789632 0.000000 2.855301 4.320910 3.781112 2.416044 4.574687 2.789687 1.394882 2.415801 0.000000 1.889943 5.080794 4.280835 2.789774 5.078658 2.416042 2.415917 1.394802 1.394733 0.000000 6.609735 2.664941 1.097932 2.120211 2.159317 3.340030 2.623171 4.494726 3.990945 4.752695 0.000000 6.626185 3.355051 1.097080 2.131292 2.159829 2.644429 3.345006 4.011300 4.504001 4.768301 1.753242 0.000000 7.977957 2.051400 2.167022 3.458666 1.094521 4.280403 4.286228 5.576004 5.580393 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21164 0.79079 0.96973 1.36543 1.34374 0.18419 0.52657 0.53434 0.00946 0.02860 0.02135 1.13229 0.85954 0.94268 0.90243 1.24978 1.05383 1.16165 0.45423 0.31358 0.36906 1.17419 0.81415 0.72463 0.67416 0.87749 0.93934 0.89340 0.08786 0.23201 0.14640 1.17435 0.81398 0.76039 0.34640 0.90745 0.91626 0.78507 -0.14722 -0.21594 0.13772 1.17437 0.81428 0.74886 0.58303 0.94333 0.74262 0.92206 0.18242 0.04443 0.16685 1.17435 0.81402 0.75321 0.52783 0.91505 0.92894 0.79207 0.08930 0.19608 0.23187 1.17437 0.81400 0.75735 0.52410 0.91799 0.92562 0.78574 0.08798 0.13869 0.24098 1.17436 0.81405 0.75529 0.49687 0.92452 0.91309 0.79564 0.02260 0.06124 0.21650 1.17436 0.81405 0.75575 0.50014 0.91794 0.92650 0.78833 -0.02337 0.13742 0.18788 1.17443 0.81401 0.74642 0.65776 0.78729 0.94468 0.84363 -0.05190 0.08180 0.24602 0.51457 0.25954 0.51534 0.27621 0.52440 0.27677 0.52293 0.27509 0.52013 0.23766 0.51771 0.22746 0.51739 0.23648 0.51707 0.23577 0.49946 0.14993 -3.6710 -1.3343 -0.5220 3.9407 -64.3204 -64.5754 -67.4460 1.6439 3.9292 1.6503 1.1269 0.8719 -1.9988 1.6439 3.9292 1.6503 -147.8262 -11.5333 7.3285 -26.8162 -4.5052 -16.0815 -47.9546 2.2528 3.8406 7.8179 -2448.7229 -368.3179 -207.5501 -57.0249 114.0362 -41.9922 9.8618 69.6948 -7.8643 -493.2670 -431.3286 -96.0921 -20.8948 20.6300 -32.8287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:6,7,8,9,3,5,4,10,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s1s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.188430 0.000000 6.323275 2.430366 0.000000 4.801049 3.096122 1.522247 0.000000 7.104298 1.475279 1.539736 2.575314 0.000000 4.250246 4.424259 2.554022 1.417823 3.651751 0.000000 4.252983 3.063182 2.563245 1.420372 3.202682 2.436597 0.000000 2.928419 5.416338 3.863613 2.471307 4.855293 1.414975 2.830296 0.000000 2.930939 4.361009 3.865351 2.467104 4.519956 2.822446 1.412902 2.458006 0.000000 1.970219 5.368919 4.353058 2.830831 5.186601 2.428269 2.432724 1.408142 1.409986 0.000000 6.794847 2.547375 1.107502 2.174994 2.142537 3.290550 2.868702 4.512278 4.207752 4.857046 0.000000 6.771095 3.367412 1.106509 2.161749 2.155295 2.622371 3.464073 4.035688 4.628091 4.834414 1.778654 0.000000 8.156307 2.129229 2.174684 3.505882 1.110822 4.468629 4.253837 5.767494 5.597403 6.220016 2.530429 2.387287 0.000000 6.846468 2.140573 2.188283 2.758092 1.110304 3.559079 3.390363 4.641744 4.508300 5.017601 3.071784 2.594971 1.807301 0.000000 5.096070 4.919114 2.759771 2.181018 3.869344 1.096878 3.434902 2.167820 3.919268 3.418025 3.539888 2.363160 4.468542 3.751528 0.000000 5.107440 2.432696 2.757974 2.171715 3.056994 3.425975 1.093839 3.924081 2.176609 3.426875 2.797713 3.821272 4.056604 3.438765 4.337288 0.000000 3.030975 6.430230 4.738489 3.461480 5.746492 2.185289 3.924046 1.093751 3.448921 2.179916 5.416731 4.716000 6.590136 5.453070 2.500304 5.017832 0.000000 3.031054 4.807364 4.743538 3.457923 5.242589 3.916369 2.181641 3.447494 1.093925 2.179696 4.966849 5.599279 6.328031 5.253244 5.013178 2.514024 4.350541 0.000000 7.785364 0.989532 3.301209 3.939650 2.034398 5.199433 3.834309 6.139405 5.021098 6.043955 3.495935 4.140089 2.450047 2.377473 5.671597 3.169120 7.133077 5.368158 0.000000 3.0573983 0.3399459 0.3138442 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= 119 119 119 119 119 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3003 NPrTT= 14928 LenC2= 2919 LenP2D= 10511. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 8.72D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 119 119 119 119 119 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -398.122301129444 -398.164473776844 -0.042172647400 -398.307936975001 -0.143463198157 -398.311861257126 -0.003924282125 -398.316410518908 -0.004549261782 -398.316960850148 -0.000550331239 -398.316978088634 -0.000017238487 -398.316979944206 -0.000001855571 -398.316980065688 -0.000000121482 -398.316980093080 -0.000000027392 -398.316980094337 -0.000000001257 -398.316980094509 -0.000000000172 -398.316980094513 -0.000000000004 -398.316980095 13 3.880708386468e+02 -1.863460656890e+03 6.067992470489e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26530620. IVT= 62499 IEndB= 62499 NGot= 939524096 MDV= 913968228 LenX= 913968228 LenY= 913953626 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.44428175e+00 -5.24935074e-01 -2.05354913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.027327371 0.004125733 -0.005326743 0.011335558 0.027813171 0.004966767 -0.009255781 0.000535752 0.003319551 -0.012220975 -0.002492578 0.003617454 -0.002408608 -0.015949738 0.006529583 0.002725930 -0.003629874 -0.002496887 0.002427839 0.006149353 0.002009678 0.007825092 -0.012802698 -0.006510613 0.004702761 0.014312658 0.002817208 -0.012581204 -0.002202420 0.002271279 -0.005216360 0.004079825 0.002235328 -0.003411649 -0.006223566 -0.001025371 -0.009865248 -0.008712006 0.005269547 0.003760001 -0.012838380 -0.004373678 -0.002887261 -0.005569953 -0.000341753 -0.004221578 0.002880568 0.000940630 0.004906867 -0.002971045 -0.001838019 0.003990956 0.004164731 0.000272081 -0.006933711 0.009330467 -0.012336042 0.027813171 0.008330323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -398.327163752269 -398.327175147997 -0.000011395728 -398.327175079855 0.000000068142 -398.327175235038 -0.000000155183 -398.327175239468 -0.000000004430 -398.327175241970 -0.000000002501 -398.327175242115 -0.000000000145 -398.327175242112 0.000000000003 -398.327175242115 -0.000000000002 -398.327175242 9 3.874390476132e+02 -1.845278499436e+03 5.980756106919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26529237. IVT= 62499 IEndB= 62499 NGot= 939524096 MDV= 913968228 LenX= 913968228 LenY= 913953626 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= 7140 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 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 -18.767233 -9.958120 -9.954892 -9.919640 -9.917294 -9.915362 -9.913746 -9.908336 -9.906395 -0.931978 -0.795459 -0.748942 -0.707631 -0.683314 -0.650050 -0.569681 -0.556900 -0.522388 -0.470411 -0.456591 -0.419287 -0.414410 -0.405557 -0.382044 -0.369592 -0.348917 -0.342194 -0.334606 -0.309332 -0.306961 -0.285927 -0.266073 -0.249286 -0.234084 -0.225061 -0.210498 -0.045235 -0.042728 -0.041921 0.032150 0.047629 0.054771 0.061370 0.084351 0.093178 0.108071 0.111708 0.130244 0.138706 0.152061 0.166568 0.169224 0.179907 0.186156 0.194262 0.210711 0.215809 0.256166 0.279871 0.288186 0.298170 0.312560 0.316831 0.323595 0.339580 0.345495 0.353293 0.357361 0.376505 0.393611 0.400591 0.410658 0.415410 0.425402 0.427856 0.437642 0.441944 0.459882 0.478352 0.499879 0.510183 0.542307 0.577672 0.617943 0.638079 0.648228 0.666102 0.715571 0.740694 0.766304 0.805425 0.855166 0.903736 0.911576 0.932189 0.955664 0.969321 0.978391 1.021986 1.038288 1.081066 1.099366 1.114024 1.179380 1.236763 1.332615 1.361003 1.454044 1.618553 7.410166 22.291435 22.489790 22.536563 22.565411 22.621974 22.665444 22.687819 22.773780 41.462017 29.119349 15.957498 15.960731 15.956075 15.955031 15.954889 15.955084 15.956249 15.954566 2.547407 1.366054 1.006202 1.301070 1.611131 1.578030 1.563946 1.441087 1.394607 1.498273 1.029190 1.334663 1.203076 1.244109 1.194966 1.280737 1.194376 1.299007 1.046471 1.433411 1.362089 1.915880 0.918236 0.759541 1.228303 2.080420 1.117772 1.375340 1.444470 1.425504 1.444618 0.280748 0.304037 0.359500 1.376154 1.551017 1.266715 1.265759 1.172335 1.341071 1.290012 1.284635 1.221073 1.262997 1.386719 1.465215 1.001172 0.979882 1.145794 1.151354 1.524051 1.321951 1.344489 1.216388 1.644492 1.477496 2.033702 1.471827 1.561860 2.014075 1.988051 1.876837 1.632962 1.641746 1.710890 1.663849 2.029353 2.400443 1.279695 1.560340 1.507441 1.650410 2.043466 2.327727 3.438069 2.321925 2.509199 1.864550 2.124176 2.143323 2.508101 2.540841 3.149755 3.133028 2.820585 3.023770 2.824719 3.006393 2.720247 2.899736 2.995538 2.805714 2.622100 2.647535 2.544693 2.668147 2.704409 2.802711 2.911053 4.669888 3.337683 57.404372 57.404939 57.397890 57.407475 57.398561 57.382734 57.395350 57.381998 105.853382 3.874390476132D+02 PT1002.100S Wed Jun 7 12:08:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O C C C C C C C C H H H H H H H H H 0.014146 -0.439078 -0.563616 0.521532 -0.322246 -0.422718 -0.366818 -0.174161 -0.179002 -0.244143 0.225892 0.208445 0.198832 0.201982 0.242208 0.254833 0.246135 0.247167 0.350610 0.00000 -9.91536 -9.91375 -9.90834 -9.90640 -0.93198 -0.79546 -0.74894 -0.70763 -0.68331 -0.65005 -0.56968 -0.55690 -0.52239 -0.47041 -0.45659 -0.41929 -0.41441 -0.40556 -0.38204 -0.36959 -0.34892 -0.34219 -0.33461 -0.30933 -0.30696 -0.28593 -0.26607 -0.24929 -0.23408 -0.22506 -0.21050 -0.04524 -0.04273 -0.04192 0.03215 0.04763 0.05477 0.06137 0.08435 0.09318 0.10807 0.11171 0.13024 0.13871 0.15206 0.16657 0.16922 0.17991 0.18616 0.19426 0.21071 0.21581 0.25617 0.27987 0.28819 0.29817 0.31256 0.31683 0.32360 0.33958 0.34549 0.35329 0.35736 0.37650 0.39361 0.40059 0.41066 0.41541 0.42540 0.42786 0.43764 0.44194 0.45988 0.47835 0.49988 0.51018 0.54231 0.57767 0.61794 0.63808 0.64823 0.66610 0.71557 0.74069 0.76630 0.80543 0.85517 0.90374 0.91158 0.93219 0.95566 0.96932 0.97839 1.02199 1.03829 1.08107 1.09937 1.11402 1.17938 1.23676 1.33261 1.36100 1.45404 1.61855 7.41017 22.29143 22.48979 22.53656 22.56541 22.62197 22.66544 22.68782 22.77378 41.46202 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 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 -18.76723 -9.95812 -9.95489 -9.91964 -9.91729 -9.91536 -9.91375 -9.90834 -9.90640 -0.93198 -0.79546 -0.74894 -0.70763 -0.68331 -0.65005 -0.56968 -0.55690 -0.52239 -0.47041 -0.45659 -0.41929 -0.41441 -0.40556 -0.38204 -0.36959 -0.34892 -0.34219 -0.33461 -0.30933 -0.30696 -0.28593 -0.26607 -0.24929 -0.23408 -0.22506 -0.21050 -0.04524 -0.04273 -0.04192 0.03215 0.04763 0.05477 0.06137 0.08435 0.09318 0.10807 0.11171 0.13024 0.13871 0.15206 0.16657 0.16922 0.17991 0.18616 0.19426 0.21071 0.21581 0.25617 0.27987 0.28819 0.29817 0.31256 0.31683 0.32360 0.33958 0.34549 0.35329 0.35736 0.37650 0.39361 0.40059 0.41066 0.41541 0.42540 0.42786 0.43764 0.44194 0.45988 0.47835 0.49988 0.51018 0.54231 0.57767 0.61794 0.63808 0.64823 0.66610 0.71557 0.74069 0.76630 0.80543 0.85517 0.90374 0.91158 0.93219 0.95566 0.96932 0.97839 1.02199 1.03829 1.08107 1.09937 1.11402 1.17938 1.23676 1.33261 1.36100 1.45404 1.61855 7.41017 22.29143 22.48979 22.53656 22.56541 22.62197 22.66544 22.68782 22.77378 41.46202 -0.00001 0.00022 -0.00007 -0.00021 -0.00015 -0.00014 -0.00019 -0.00012 -0.00021 0.00011 0.19458 0.41870 0.29315 -0.01288 -0.21439 0.10780 0.01946 0.06727 0.02036 -0.10486 0.04006 0.08258 0.00063 -0.01448 0.04306 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21368 0.78190 0.95655 1.35812 1.34598 0.20004 0.53581 0.55336 0.00951 0.02981 0.02248 1.13236 0.85951 0.94413 0.91798 1.27495 0.98277 1.17639 0.48289 0.26538 0.42896 1.17424 0.81417 0.72398 0.67016 0.86488 0.92336 0.89792 0.08736 0.21738 0.16063 1.17442 0.81403 0.75793 0.39164 0.89740 0.91518 0.76187 -0.13255 -0.25348 0.19900 1.17446 0.81427 0.74671 0.60769 0.93766 0.69939 0.92996 0.18291 0.03362 0.18095 1.17441 0.81405 0.75372 0.54855 0.90591 0.93247 0.76838 0.08877 0.19144 0.25129 1.17440 0.81402 0.75591 0.55735 0.91806 0.93722 0.75328 0.07746 0.14702 0.23371 1.17439 0.81410 0.75553 0.51498 0.92173 0.91682 0.77590 0.03491 0.04426 0.22434 1.17439 0.81408 0.75530 0.52109 0.90872 0.93437 0.77118 -0.04948 0.13298 0.22306 1.17455 0.81401 0.74985 0.66109 0.75381 0.94252 0.82234 -0.00595 0.03660 0.26315 0.50714 0.25580 0.51246 0.28614 0.51623 0.28414 0.51384 0.28130 0.51584 0.24876 0.51017 0.20128 0.51288 0.23906 0.51275 0.24023 0.48934 0.16088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O C C C C C C C C H H H H H H H H H -0.007229 -0.465334 -0.534095 0.474563 -0.307619 -0.428984 -0.368445 -0.176953 -0.185689 -0.211972 0.237061 0.201402 0.199624 0.204862 0.235407 0.288542 0.248057 0.247018 0.349782 0.00000 -1.47364205e+00 -4.16253754e-01 -4.33866821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7456 -1.0580 -1.1028 4.0454 -66.7334 -62.5129 -70.0187 -0.1200 5.1716 -1.8058 -0.3117 3.9088 -3.5970 -0.1200 5.1716 -1.8058 -152.5941 -8.4179 4.5851 -33.1000 -2.9385 -18.9955 -45.6229 1.3349 -1.8303 10.7957 -2678.1266 -406.9164 -150.1930 -48.8419 122.0616 -36.6527 10.8294 59.3034 15.0413 -508.8071 -480.9655 -103.4623 -31.6983 33.6806 -18.5218 0 -398.3271752 4.77E-9 2.458E-5 -0.2317769,2.9060859,-2.6743091,-0.0891953,3.8449856,-1.3425385 C01 [X(C8H9Br1O1)] -1.4736421 -0.4162538 -0.4338668 @ -0.000021821 -0.000006533 -0.000001330 0.000001199 0.000091067 0.000015537 -0.000002816 0.000014225 -0.000009089 0.000008464 -0.000033972 -0.000003187 -0.000000530 -0.000118827 -0.000015403 -0.000018791 0.000000476 0.000010333 0.000014380 0.000031982 -0.000004182 -0.000010458 0.000023749 0.000002633 -0.000034937 -0.000017091 0.000000862 0.000065361 -0.000007715 -0.000013394 -0.000001693 0.000004376 0.000001358 0.000001187 0.000001134 0.000015053 0.000004258 0.000015167 0.000004480 -0.000003501 0.000010332 0.000008464 0.000003156 0.000001594 0.000005761 0.000000824 -0.000001543 -0.000004202 -0.000003008 -0.000008929 0.000004414 0.000001801 0.000003612 -0.000008564 -0.000003076 -0.000003104 -0.000009544 191.98899999999992 AuxInfo=1/0/N:6,7,8,9,3,5,4,10,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s1s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000072851 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.98899999999992 0 1 AuxInfo=1/0/N:6,7,8,9,3,5,4,10,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s1s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29200.inp" -scrdir="/scratch/" chk=000072851-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000072851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000078 0.000029 0.016958 0.005395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.781050e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 461.4366611925 119 271 119 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:6,7,8,9,3,5,4,10,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s1s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.188429 0.000000 6.323275 2.430365 0.000000 4.801049 3.096122 1.522247 0.000000 7.104298 1.475278 1.539736 2.575314 0.000000 4.250246 4.424259 2.554022 1.417823 3.651750 0.000000 4.252983 3.063181 2.563244 1.420372 3.202681 2.436598 0.000000 2.928419 5.416338 3.863613 2.471307 4.855293 1.414975 2.830297 0.000000 2.930939 4.361009 3.865352 2.467105 4.519956 2.822447 1.412903 2.458006 0.000000 1.970219 5.368919 4.353058 2.830832 5.186601 2.428270 2.432725 1.408143 1.409986 0.000000 6.794847 2.547375 1.107503 2.174994 2.142537 3.290551 2.868701 4.512279 4.207752 4.857046 0.000000 6.771095 3.367411 1.106509 2.161749 2.155296 2.622371 3.464074 4.035688 4.628091 4.834415 1.778655 0.000000 8.156306 2.129229 2.174684 3.505882 1.110822 4.468628 4.253837 5.767494 5.597403 6.220016 2.530429 2.387287 0.000000 6.846467 2.140572 2.188283 2.758092 1.110304 3.559078 3.390362 4.641743 4.508300 5.017600 3.071783 2.594970 1.807300 0.000000 5.096070 4.919113 2.759771 2.181017 3.869344 1.096878 3.434902 2.167820 3.919269 3.418025 3.539888 2.363159 4.468541 3.751528 0.000000 5.107440 2.432696 2.757974 2.171715 3.056993 3.425975 1.093838 3.924081 2.176610 3.426875 2.797712 3.821272 4.056604 3.438764 4.337287 0.000000 3.030975 6.430229 4.738489 3.461480 5.746492 2.185289 3.924046 1.093751 3.448921 2.179917 5.416731 4.715999 6.590135 5.453070 2.500304 5.017832 0.000000 3.031055 4.807364 4.743537 3.457923 5.242588 3.916369 2.181641 3.447494 1.093924 2.179696 4.966848 5.599278 6.328030 5.253243 5.013178 2.514024 4.350541 0.000000 7.785364 0.989532 3.301209 3.939651 2.034397 5.199433 3.834308 6.139405 5.021098 6.043955 3.495935 4.140089 2.450047 2.377473 5.671597 3.169120 7.133077 5.368157 0.000000 C8H9BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:6,7,8,9,3,5,4,10,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s1s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 3.0573980 0.3399459 0.3138442 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= 3003 NPrTT= 14928 LenC2= 2919 LenP2D= 10511. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 8.72D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 119 119 119 119 119 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -398.154815806718 -398.188827374244 -0.034011567525 -398.318107843383 -0.129280469140 -398.322171286294 -0.004063442911 -398.326566310345 -0.004395024050 -398.327121740945 -0.000555430600 -398.327148071107 -0.000026330163 -398.327150583671 -0.000002512563 -398.327150798146 -0.000000214475 -398.327150831945 -0.000000033799 -398.327150834216 -0.000000002271 -398.327150834478 -0.000000000263 -398.327150834495 -0.000000000016 -398.327150834 13 3.874391915869e+02 -1.845278855337e+03 5.980758517227e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=26529433. IVT= 62695 IEndB= 62695 NGot= 402653184 MDV= 377097120 LenX= 377097120 LenY= 377082518 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652871 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=26523379. 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.98D-15 1.67D-09 XBig12= 2.62D+02 9.84D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.98D-15 1.67D-09 XBig12= 5.77D+01 1.96D+00. 57 vectors produced by pass 2 Test12= 4.98D-15 1.67D-09 XBig12= 6.61D-01 1.75D-01. 57 vectors produced by pass 3 Test12= 4.98D-15 1.67D-09 XBig12= 7.34D-04 3.57D-03. 37 vectors produced by pass 4 Test12= 4.98D-15 1.67D-09 XBig12= 1.00D-07 4.94D-05. 4 vectors produced by pass 5 Test12= 4.98D-15 1.67D-09 XBig12= 9.67D-12 3.91D-07. 1 vectors produced by pass 6 Test12= 4.98D-15 1.67D-09 XBig12= 1.59D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.991 -5.313 96.067 4.718 5.092 53.156 260.923 -10.533 190.099 15.783 18.344 82.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT491.700S Wed Jun 7 12:10:11 2017 -18.76723 -9.95811 -9.95489 -9.91963 -9.91728 -9.91536 -9.91374 -9.90833 -9.90639 -0.93198 -0.79545 -0.74894 -0.70763 -0.68331 -0.65005 -0.56968 -0.55689 -0.52238 -0.47041 -0.45659 -0.41928 -0.41441 -0.40555 -0.38204 -0.36959 -0.34892 -0.34219 -0.33460 -0.30933 -0.30696 -0.28593 -0.26607 -0.24928 -0.23408 -0.22506 -0.21049 -0.04523 -0.04272 -0.04192 0.03215 0.04762 0.05478 0.06136 0.08436 0.09319 0.10808 0.11171 0.13025 0.13871 0.15207 0.16657 0.16923 0.17991 0.18617 0.19426 0.21073 0.21581 0.25618 0.27991 0.28819 0.29818 0.31259 0.31687 0.32359 0.33957 0.34550 0.35331 0.35738 0.37650 0.39360 0.40060 0.41067 0.41539 0.42541 0.42786 0.43770 0.44194 0.45986 0.47837 0.49986 0.51019 0.54229 0.57768 0.61795 0.63807 0.64822 0.66604 0.71559 0.74070 0.76631 0.80544 0.85516 0.90375 0.91158 0.93220 0.95568 0.96933 0.97840 1.02198 1.03829 1.08107 1.09937 1.11403 1.17939 1.23677 1.33263 1.36101 1.45404 1.61854 7.41021 22.29144 22.48979 22.53657 22.56542 22.62198 22.66545 22.68782 22.77379 41.46202 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O C C C C C C C C H H H H H H H H H -0.007218 -0.465339 -0.534143 0.474802 -0.307633 -0.429017 -0.368602 -0.176947 -0.185700 -0.211992 0.237070 0.201395 0.199639 0.204869 0.235383 0.288588 0.248053 0.247006 0.349785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O C C C C C C C C -0.007218 -0.115555 -0.095677 0.474802 0.096876 -0.193634 -0.080014 0.071107 0.061306 -0.211992 0.00000 -1.46188035e+00 3.14483544e-01 5.45315018e-01 1.58990836e+02 -5.31268308e+00 9.60672661e+01 4.71840999e+00 5.09174514e+00 5.31563382e+01 -16.4517 -6.8696 -2.5191 0.0006 0.0007 0.0007 30.0736 76.5605 108.5127 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 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 29.9025 76.5571 108.5006 181.1847 197.5239 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