Gaussian 09 GINC-KIMIK2067 CBGUSER 000260330 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 369.9745999999998 0 1 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30BrBrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21484.inp" -scrdir="/scratch/" chk=000260330.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260330 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 79 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 18 19 19 19 15 16 18 14 18 27 6 8 20 21 7 10 9 11 9 12 13 14 22 15 23 16 24 17 25 15 17 26 19 28 29 30 1.902 1.9147 1.2126 1.4197 1.4217 1.029 1.5108 1.5102 1.1083 1.1083 1.4323 1.3807 1.466 1.3869 1.4325 1.3838 1.3869 1.4154 1.0965 1.3993 1.0904 1.406 1.089 1.4075 1.088 1.411 1.3919 1.0909 1.5019 1.0988 1.1042 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 14 14 18 6 6 6 8 8 20 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 1 1 11 2 2 12 13 13 16 3 3 4 18 18 18 28 28 29 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 27 27 8 20 21 20 21 21 7 10 10 9 11 11 9 12 12 8 13 13 14 22 22 15 23 23 16 24 24 17 25 25 10 15 15 11 14 14 12 17 17 16 26 26 4 19 19 28 29 30 29 30 30 125.322 117.44 117.238 103.0515 111.8142 111.8143 112.0319 112.0319 106.2451 110.1184 128.3054 121.5762 108.3864 120.403 131.2106 110.2477 128.8509 120.9014 108.1961 131.2004 120.6035 118.3316 121.3344 120.3339 117.8382 121.2473 120.9145 117.3573 121.4718 121.1709 118.7344 121.1702 120.0954 122.8837 117.6337 119.4826 119.958 117.6736 122.3684 118.3587 119.023 122.6183 119.7851 119.3971 120.8178 122.6581 124.0365 113.3053 112.6571 109.7545 112.6589 106.7361 107.9605 106.7362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 18 18 27 27 14 14 27 27 8 8 20 20 21 21 6 6 20 20 21 21 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 4 4 10 10 2 2 12 12 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 14 14 14 14 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 19 10 15 10 15 3 19 3 19 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 22 14 22 8 13 8 13 15 23 15 23 7 13 7 13 16 24 16 24 17 25 17 25 4 15 4 15 1 14 1 14 2 17 2 17 16 26 16 26 1 11 1 11 13 26 13 26 28 29 30 28 29 30 -0.0187 179.9817 179.9803 -0.0193 0.0019 -179.9976 -179.9971 0.0034 0.0002 -179.9996 -120.5009 59.4992 120.5015 -59.4983 -0.0001 179.9998 120.3518 -59.6482 -120.3523 59.6477 -0.0003 179.9997 179.9996 -0.0004 -179.9997 -0.0006 0.0005 179.9996 0.0002 -179.9999 -179.9998 0.0001 -0.0001 -179.9998 179.9999 0.0002 0.0 -180.0 -180.0 0.0 180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 180.0 -179.9996 0.0 0.0013 -179.9991 -179.9986 0.0006 0.0011 -179.9997 -180.0 0.0 0.0 180.0 0.0 -180.0 -180.0 0.0 -0.0017 179.999 179.9987 -0.0005 180.0 0.0 0.0 180.0 118.7716 -0.0097 -118.7922 -61.229 179.9898 61.2072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 9045 NPrTT= 45552 LenC2= 8065 LenP2D= 26511. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 2.37D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00741 0.00901 0.01010 0.01339 0.01405 0.01418 0.01431 0.01512 0.01575 0.01708 0.01768 0.01826 0.01978 0.02019 0.02058 0.02098 0.02105 0.02138 0.02140 0.02178 0.02179 0.02185 0.02196 0.04890 0.07092 0.07209 0.07484 0.08507 0.09294 0.14107 0.15755 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16047 0.17699 0.18133 0.21730 0.22436 0.23109 0.23352 0.23538 0.23995 0.24188 0.24664 0.24958 0.25000 0.25000 0.25045 0.28424 0.30223 0.30551 0.32030 0.32766 0.32776 0.33162 0.33814 0.33836 0.34054 0.34696 0.34735 0.34909 0.35044 0.35299 0.36231 0.37151 0.38983 0.39428 0.41649 0.41740 0.42930 0.43677 0.44278 0.45817 0.46655 0.46900 0.47771 0.48014 0.49585 0.58655 0.85681 RFO step: Lambda=-1.80862769D-06. 1 2 0.00057303 0.00000034 0.00000035 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.73762 3.71559 2.39108 2.67339 2.64744 1.93841 2.88015 2.88138 2.09242 2.09242 2.69572 2.64578 2.78077 2.66758 2.70077 2.65576 2.66825 2.69703 2.06364 2.65433 2.06642 2.67142 2.06759 2.67186 2.06991 2.70120 2.67042 2.06647 2.88762 2.08961 2.07693 2.08961 2.24874 2.00418 2.03026 1.79422 1.95238 1.95239 1.95420 1.95420 1.85894 1.91729 2.24500 2.12089 1.90147 2.09447 2.28725 1.92210 2.25220 2.10889 1.88969 2.29218 2.10131 2.08415 2.13973 2.05930 2.06161 2.12428 2.09729 2.05523 2.12228 2.10568 2.08159 2.11765 2.08394 2.14105 2.08198 2.06016 2.05051 2.08758 2.14510 2.07291 2.07355 2.13673 2.08263 2.10385 2.09671 2.16017 2.14453 1.97848 1.94003 1.89617 1.94005 1.90032 1.88625 1.90033 -0.00012 3.14148 3.14151 -0.00008 0.00009 3.14153 -3.14153 -0.00010 0.00001 -3.14159 -2.09960 1.04198 2.09964 -1.04197 -0.00001 3.14158 2.09834 -1.04325 -2.09839 1.04320 -0.00001 3.14158 3.14159 0.00000 -3.14157 0.00000 0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 -3.14159 0.00001 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14159 -0.00001 0.00002 -3.14158 -3.14156 0.00001 0.00002 -3.14159 -3.14159 -0.00001 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 -0.00003 3.14159 3.14157 0.00000 3.14159 -0.00001 0.00001 -3.14159 2.09036 -0.00028 -2.09094 -1.05108 3.14147 1.05081 0.00003 0.00005 -0.00033 0.00033 0.00012 -0.00005 0.00000 -0.00004 0.00001 0.00001 0.00009 -0.00011 0.00012 -0.00007 0.00008 0.00004 -0.00003 0.00027 -0.00004 0.00022 -0.00004 0.00019 -0.00004 0.00011 -0.00001 -0.00015 0.00004 0.00000 -0.00018 0.00000 0.00001 0.00000 0.00005 -0.00012 0.00007 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00003 -0.00006 0.00009 0.00007 -0.00008 0.00001 0.00004 -0.00009 0.00005 -0.00001 -0.00006 0.00007 0.00025 -0.00033 0.00008 0.00015 -0.00003 -0.00012 0.00013 -0.00003 -0.00010 0.00006 -0.00001 -0.00005 0.00017 -0.00021 0.00003 0.00020 -0.00007 0.00021 -0.00009 -0.00015 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00012 0.00009 -0.00007 0.00044 -0.00037 0.00006 0.00014 0.00006 -0.00012 -0.00003 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00019 0.00003 -0.00035 0.00081 0.00001 -0.00006 -0.00007 -0.00024 0.00003 0.00003 0.00016 -0.00041 0.00031 -0.00028 0.00009 0.00002 -0.00023 0.00055 -0.00007 0.00034 -0.00019 0.00025 -0.00018 0.00015 -0.00010 -0.00007 -0.00001 -0.00004 -0.00070 -0.00007 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00021 0.00075 -0.00082 -0.00026 0.00028 0.00008 0.00016 -0.00055 0.00068 0.00037 -0.00011 -0.00005 -0.00020 0.00005 0.00005 0.00024 -0.00029 0.00034 -0.00021 0.00022 0.00002 -0.00015 0.00052 -0.00008 0.00050 -0.00012 0.00045 -0.00012 0.00027 -0.00005 -0.00017 0.00001 0.00000 -0.00058 -0.00001 0.00006 -0.00001 -0.00032 -0.00033 0.00064 0.00022 -0.00009 -0.00009 0.00007 0.00008 -0.00018 -0.00001 0.00004 -0.00003 -0.00016 0.00000 0.00017 -0.00009 0.00016 -0.00007 0.00005 -0.00010 0.00005 -0.00013 -0.00046 0.00059 0.00036 -0.00048 0.00012 0.00022 -0.00051 0.00030 -0.00008 -0.00036 0.00044 0.00043 -0.00084 0.00041 0.00045 0.00016 -0.00061 0.00048 -0.00006 -0.00042 0.00030 -0.00008 -0.00022 0.00042 -0.00055 0.00013 0.00137 -0.00057 0.00140 -0.00085 -0.00059 -0.00085 -0.00001 -0.00001 0.00002 0.00002 -0.00025 0.00025 -0.00028 0.00022 0.00000 0.00000 -0.00018 -0.00017 0.00017 0.00018 0.00000 0.00000 0.00006 0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 -0.00035 0.00022 0.00078 -0.00084 -0.00027 0.00029 3.73770 3.71574 2.39053 2.67407 2.64782 1.93830 2.88010 2.88118 2.09247 2.09247 2.69596 2.64549 2.78111 2.66737 2.70099 2.65578 2.66810 2.69755 2.06355 2.65483 2.06630 2.67187 2.06747 2.67213 2.06985 2.70104 2.67043 2.06647 2.88705 2.08960 2.07699 2.08960 2.24842 2.00386 2.03091 1.79444 1.95229 1.95230 1.95427 1.95428 1.85876 1.91728 2.24504 2.12086 1.90131 2.09446 2.28742 1.92200 2.25236 2.10882 1.88974 2.29208 2.10136 2.08402 2.13927 2.05989 2.06197 2.12380 2.09742 2.05545 2.12176 2.10598 2.08151 2.11729 2.08438 2.14148 2.08114 2.06057 2.05096 2.08774 2.14449 2.07339 2.07348 2.13631 2.08292 2.10376 2.09650 2.16059 2.14399 1.97861 1.94141 1.89560 1.94144 1.89947 1.88566 1.89948 -0.00013 3.14147 3.14152 -0.00006 -0.00015 -3.14141 3.14138 0.00012 0.00001 -3.14159 -2.09978 1.04181 2.09981 -1.04179 -0.00001 3.14158 2.09841 -1.04319 -2.09845 1.04314 -0.00001 3.14158 3.14159 0.00000 -3.14157 0.00000 0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00001 -3.14159 0.00001 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14159 -0.00001 0.00001 -3.14158 -3.14156 0.00001 0.00002 -3.14159 -3.14159 -0.00001 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 -0.00003 3.14159 3.14157 0.00000 3.14159 -0.00001 0.00001 -3.14159 2.09000 -0.00006 -2.09016 -1.05192 3.14120 1.05110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000080 0.003569 0.000573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.698016e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 18 19 19 19 15 16 18 14 18 27 6 8 20 21 7 10 9 11 9 12 13 14 22 15 23 16 24 17 25 15 17 26 19 28 29 30 1.9779 1.9662 1.2653 1.4147 1.401 1.0258 1.5241 1.5248 1.1073 1.1073 1.4265 1.4001 1.4715 1.4116 1.4292 1.4054 1.412 1.4272 1.092 1.4046 1.0935 1.4137 1.0941 1.4139 1.0953 1.4294 1.4131 1.0935 1.5281 1.1058 1.0991 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 14 14 18 6 6 6 8 8 20 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 1 1 11 2 2 12 13 13 16 3 3 4 18 18 18 28 28 29 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 27 27 8 20 21 20 21 21 7 10 10 9 11 11 9 12 12 8 13 13 14 22 22 15 23 23 16 24 24 17 25 25 10 15 15 11 14 14 12 17 17 16 26 26 4 19 19 28 29 30 29 30 30 128.8432 114.8313 116.3256 102.8014 111.8629 111.8637 111.9673 111.9674 106.5092 109.8528 128.6292 121.518 108.9463 120.004 131.0497 110.1282 129.0414 120.8304 108.2714 131.3323 120.3963 119.413 122.5975 117.9895 118.1216 121.7125 120.1659 117.7558 121.5976 120.6466 119.2664 121.3327 119.4009 122.6732 119.2885 118.0383 117.4854 119.6095 122.9051 118.7691 118.8054 122.4254 119.3256 120.5416 120.1328 123.7686 122.8728 113.3587 111.1557 108.6424 111.1564 108.8802 108.0741 108.8809 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 18 18 27 27 14 14 27 27 8 8 20 20 21 21 6 6 20 20 21 21 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 4 4 10 10 2 2 12 12 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 14 14 14 14 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 10 15 10 15 3 19 3 19 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 22 14 22 8 13 8 13 15 23 15 23 7 13 7 13 16 24 16 24 17 25 17 25 4 15 4 15 1 14 1 14 2 17 2 17 16 26 16 26 1 11 1 11 13 26 13 26 28 29 30 28 29 -0.0068 179.9935 179.995 -0.0047 0.0054 -180.0037 180.0036 -0.0055 0.0007 -179.9999 -120.2982 59.7012 120.3003 -59.7003 -0.0007 179.9991 120.2263 -59.7739 -120.2287 59.7711 -0.0005 179.9993 180.0 -0.0001 -179.9989 -0.0002 0.0004 179.9992 0.0001 -179.9998 -179.9998 0.0004 -0.0003 -179.9999 179.9996 -0.0001 0.0004 -179.9997 -179.9994 0.0005 -179.9997 0.0006 0.0 -179.9996 179.9992 -0.0003 -0.0006 179.9998 180.0 -0.0003 0.0011 -179.9991 -179.9984 0.0004 0.0013 -179.9999 -179.9998 -0.0004 -0.0002 179.9992 0.0002 -179.9996 179.9998 0.0 -0.0016 179.9997 179.9986 -0.0001 179.9997 -0.0005 0.0003 -179.9999 119.7688 -0.016 -119.802 -60.2222 179.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.9745999999998 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30BrBrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.104421 0.000000 5.276054 10.428159 0.000000 2.983521 10.182211 2.313478 0.000000 6.161878 5.474703 4.960487 5.086182 0.000000 4.666403 6.506111 4.112434 3.724322 1.510806 0.000000 4.152284 6.121659 5.211199 4.219969 2.413031 1.432322 0.000000 6.494514 4.147529 6.327089 6.074770 1.510225 2.365128 2.347917 0.000000 5.467004 4.680300 6.441867 5.664821 2.414555 2.350627 1.466027 1.432457 0.000000 4.177583 7.870131 2.780425 2.490186 2.602898 1.380747 2.455434 3.722668 3.666699 0.000000 2.869436 7.244379 5.294888 3.727855 3.725578 2.446534 1.386864 3.711083 2.598396 2.857258 0.000000 7.812450 2.863629 7.566747 7.448510 2.611080 3.727655 3.663588 1.383833 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-0.06220 -0.01383 -0.11097 0.00735 0.00320 -0.00139 -0.01200 -0.00975 -0.00323 -0.00662 0.00227 -0.00799 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21224 0.79618 1.21205 1.10731 1.36297 0.38670 0.29336 0.55141 0.01816 0.01267 0.02086 1.21269 0.78927 0.97882 1.33824 1.35567 0.19751 0.50306 0.55289 0.01162 0.02780 0.02066 1.13242 0.85927 0.97028 0.83859 1.29334 1.11578 1.01214 0.38552 0.24049 0.37218 1.15916 0.83109 0.82182 0.76415 0.96039 0.99252 1.16035 0.13571 0.16800 0.49349 1.17418 0.81413 0.72028 0.68942 0.86365 0.91644 0.93460 0.18629 0.15511 0.24969 1.17436 0.81367 0.75331 0.42542 0.93758 0.89864 0.76168 -0.14578 -0.18991 0.21601 1.17429 0.81371 0.75301 0.43815 0.91227 0.92526 0.79541 -0.03873 -0.19733 0.21971 1.17437 0.81371 0.75662 0.40252 0.92408 0.90721 0.76421 -0.09036 -0.15471 0.20836 1.17432 0.81371 0.75482 0.43037 0.91806 0.92378 0.78447 -0.06710 -0.14951 0.21831 1.17426 0.81389 0.74275 0.61510 0.92989 0.94862 0.77909 0.09552 0.23862 0.22610 1.17429 0.81395 0.74767 0.53262 0.90605 0.95737 0.78673 0.11813 0.15002 0.21607 1.17430 0.81394 0.74832 0.55993 0.91986 0.94560 0.78470 -0.00049 0.21347 0.21736 1.17432 0.81400 0.75013 0.53815 0.91884 0.94961 0.77087 0.04688 0.19055 0.23938 1.17434 0.81399 0.76311 0.26405 0.82551 0.94040 0.82366 -0.08763 -0.44203 0.17925 1.17437 0.81389 0.73046 0.78545 0.89346 0.81496 0.87410 0.25604 -0.04384 0.30041 1.17446 0.81398 0.74827 0.65290 0.78631 0.94190 0.83034 -0.03686 0.04757 0.27584 1.17436 0.81406 0.75378 0.50995 0.93681 0.91651 0.77632 0.06320 0.02333 0.22206 1.17452 0.81413 0.79631 0.21839 0.92061 0.84277 0.73524 0.03661 0.07788 0.14868 1.17415 0.81428 0.72455 0.72463 0.87465 0.95213 0.93226 0.15121 0.26284 0.20885 0.50409 0.24217 0.50409 0.24217 0.50034 0.17051 0.51450 0.22614 0.51505 0.21883 0.51848 0.23170 0.51418 0.23569 0.48562 0.21439 0.50681 0.24627 0.50345 0.23171 0.50682 0.24627 3.0121 1.5711 -0.0031 3.3972 -121.3702 -125.4689 -132.4959 4.2523 -0.0098 -0.0071 5.0748 0.9761 -6.0509 4.2523 -0.0098 -0.0071 303.9728 -42.3531 0.0856 -19.7014 31.3796 -0.0607 37.8864 -24.8821 -0.0183 0.0808 -10112.4237 -1898.1505 -167.7701 -398.8183 0.4430 -333.3488 1.0951 0.5105 1.2219 -2101.9231 -1856.0981 -362.3155 0.3526 0.0516 -136.7322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.9745999999998 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30BrBrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.235202 0.000000 5.475669 10.662792 0.000000 3.136568 10.314003 2.352512 0.000000 6.269999 5.567897 5.101348 5.124147 0.000000 4.764795 6.605959 4.249745 3.754481 1.524108 0.000000 4.230208 6.209927 5.344963 4.260490 2.415482 1.426513 0.000000 6.578986 4.229772 6.481159 6.123468 1.524759 2.382775 2.350886 0.000000 5.530922 4.762427 6.587590 5.711426 2.422242 2.358692 1.471522 1.429187 0.000000 4.283371 7.990671 2.901219 2.493644 2.635795 1.400085 2.466447 3.761012 3.692366 0.000000 2.906753 7.349059 5.416314 3.760825 3.751897 2.457957 1.411620 3.737363 2.624184 2.864474 0.000000 7.908848 2.922303 7.742209 7.518932 2.645644 3.767569 3.687488 1.405369 2.465032 5.121028 5.023218 0.000000 6.100690 4.249284 7.929900 6.848215 3.760308 3.745172 2.627442 2.465431 1.411975 5.029038 3.331058 2.863887 0.000000 2.957857 8.925079 2.991976 1.414698 3.904005 2.441271 2.846852 4.765627 4.297035 1.427206 2.489499 6.169160 5.445469 0.000000 1.977862 8.603858 4.405125 2.454208 4.295892 2.787021 2.415522 4.713054 3.841544 2.449095 1.404612 6.086173 4.710270 1.429416 0.000000 8.286489 1.966203 8.892885 8.389754 3.882770 4.731283 4.246420 2.413280 2.796272 6.129604 5.391473 1.413656 2.439906 6.990348 6.637656 0.000000 7.514478 2.922403 8.995919 8.123582 4.335230 4.746556 3.863118 2.826321 2.438174 6.115015 4.723238 2.477431 1.413889 6.709877 6.082732 1.413126 0.000000 4.487408 11.054550 1.265304 1.400965 5.601821 4.461768 5.281287 6.824927 6.662799 3.065825 5.019862 8.171083 7.908425 2.539722 3.797567 9.193000 9.100920 0.000000 4.998740 12.554743 2.456594 2.448521 7.127673 5.950445 6.660053 8.326011 8.082592 4.565941 6.204578 9.683892 9.271650 3.827441 4.864459 10.674604 10.514050 1.528065 0.000000 6.822781 5.832844 5.105434 5.423298 1.107261 2.192214 3.179334 2.194090 3.186093 3.002831 4.444566 3.015522 4.453651 4.325456 4.868900 4.313272 4.909938 5.737223 7.248884 0.000000 6.822824 5.832828 5.105492 5.423315 1.107260 2.192224 3.179355 2.194091 3.186110 3.002839 4.444593 3.015507 4.453668 4.325476 4.868928 4.313262 4.909942 5.737272 7.248892 1.774500 0.000000 5.124035 8.507920 2.155576 2.712901 2.952296 2.190923 3.469626 4.330243 4.548525 1.092029 3.956172 5.588345 5.934627 2.166178 3.431531 6.743342 6.910108 2.742823 4.262927 3.069810 3.069814 0.000000 2.978944 7.409211 6.447295 4.624786 4.608540 3.460999 2.193453 4.286852 2.958247 3.957821 1.093501 5.421368 3.184633 3.472687 2.170788 5.512007 4.590879 5.952941 7.026852 5.319958 5.319988 5.049344 0.000000 8.761116 3.020705 7.964849 8.050093 2.949866 4.326682 4.536905 2.187114 3.465822 5.576343 5.923046 1.094123 3.957892 6.767950 6.871567 2.184577 3.464447 8.544455 10.071901 3.070493 3.070470 5.851911 6.416388 0.000000 5.657942 5.094398 8.279770 6.909127 4.612943 4.288735 2.958244 3.466572 2.191334 5.422496 3.180001 3.959173 1.095347 5.560909 4.578937 3.430630 2.172427 8.091942 9.357594 5.325153 5.325175 6.421332 2.680644 5.053112 0.000000 8.134289 3.011478 10.021714 9.029861 5.428038 5.781052 4.791332 3.919658 3.434992 7.127268 5.477324 3.460380 2.183176 7.624489 6.872009 2.178123 1.093528 10.067627 11.448162 5.987348 5.987353 7.959860 5.158233 4.356075 2.507337 0.000000 2.521306 10.934845 3.230329 1.025763 5.955978 4.508184 4.756235 6.817731 6.227739 3.374882 3.967220 8.222973 7.234356 2.066971 2.564260 8.982973 8.574632 2.071107 2.508740 6.304740 6.304740 3.720604 4.645805 8.834818 7.143022 9.410417 0.000000 4.854795 12.899947 3.180192 2.750192 7.573621 6.332294 6.919064 8.697665 8.357682 4.994068 6.340766 10.068727 9.484342 4.113244 4.978257 10.999254 10.761294 2.185716 1.105775 7.837073 7.631702 4.810678 7.081924 10.508584 9.496133 11.659240 2.555656 0.000000 6.085656 13.121525 2.566257 3.368380 7.597522 6.567798 7.429920 8.901296 8.805296 5.167911 7.114277 10.214900 10.057041 4.663117 5.821439 11.291943 11.243296 2.148635 1.099066 7.624938 7.624996 4.651881 7.992213 10.501206 10.224001 12.215385 3.578715 1.793660 0.000000 4.854422 12.900033 3.180373 2.750092 7.573757 6.332364 6.919040 8.697748 8.357684 4.994155 6.340640 10.068832 9.484301 4.113190 4.978092 10.999315 10.761289 2.185725 1.105774 7.631906 7.837214 4.810857 7.081744 10.508736 9.496034 11.659211 2.555411 1.790021 1.793667 0.000000 0.5389676 0.0785765 0.0686380 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9045 NPrTT= 45552 LenC2= 8031 LenP2D= 26314. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 2.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -733.695596740438 -733.674128561675 0.021468178764 -733.910730100497 -0.236601538822 -733.929378632485 -0.018648531988 -734.018133428710 -0.088754796225 -734.019875573191 -0.001742144481 -734.020237143655 -0.000361570464 -734.020342470923 -0.000105327269 -734.020345410648 -0.000002939724 -734.020345696499 -0.000000285851 -734.020345729435 -0.000000032936 -734.020345739089 -0.000000009655 -734.020345739334 -0.000000000244 -734.020345739434 -0.000000000100 -734.020345739429 0.000000000005 -734.020345739 15 7.134765422347e+02 -4.138284132813e+03 1.470298307297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754161. IVT= 158566 IEndB= 158566 NGot= 402653184 MDV= 137868104 LenX= 137868104 LenY= 137821867 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.18504183e+00 6.18124844e-01 -1.21804809e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010401708 0.027044879 -0.000034745 -0.018448778 -0.005236148 0.000007050 -0.025726118 -0.068945143 0.000110162 0.004294794 -0.014275200 0.000016684 0.001274220 -0.007163986 0.000008339 -0.011004903 0.007681787 -0.000009882 -0.008802886 -0.018392913 0.000024212 0.009885732 0.006460211 -0.000008462 0.012115176 -0.012683701 0.000016467 0.004840362 -0.011843306 0.000013498 0.003867826 0.013041674 -0.000017322 -0.005162582 -0.005242274 0.000006500 -0.006692257 0.008449529 -0.000010316 0.019716761 -0.001394976 0.000000850 -0.010037623 -0.006534221 0.000007607 0.000766923 -0.006114447 0.000007043 -0.001503564 0.015927210 -0.000020291 0.014386466 0.069236968 -0.000108512 0.018702427 -0.005684873 0.000007677 -0.000084172 0.000080863 -0.000383016 -0.000084707 0.000082036 0.000383401 0.000011459 0.005755100 -0.000006779 0.000419697 0.002864187 -0.000003600 -0.001623518 -0.003073152 0.000004213 -0.000105652 0.004977071 -0.000006329 -0.002611690 0.000153414 -0.000000159 -0.003860520 -0.003646683 0.000009322 -0.000769482 0.004035735 -0.003402000 -0.003394500 0.000390561 -0.000001307 -0.000770602 0.004049800 0.003389699 0.069236968 0.012846602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.032108655037 -734.032316939278 -0.000208284241 -734.032303882745 0.000013056533 -734.032321411767 -0.000017529022 -734.032321707615 -0.000000295848 -734.032321866135 -0.000000158520 -734.032321891045 -0.000000024910 -734.032321892541 -0.000000001496 -734.032321892699 -0.000000000157 -734.032321892691 0.000000000008 -734.032321892712 -0.000000000021 -734.032321893 11 7.127155084924e+02 -4.108597644392e+03 1.455804491147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754161. IVT= 158566 IEndB= 158566 NGot= 402653184 MDV= 137868104 LenX= 137868104 LenY= 137821867 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752284 -14.056073 -10.022418 -9.979964 -9.977097 -9.967976 -9.932098 -9.931746 -9.929730 -9.928896 -9.928512 -9.926397 -9.926167 -9.924911 -9.923304 -9.917711 -9.914342 -0.965587 -0.881979 -0.828342 -0.801112 -0.780312 -0.753300 -0.729291 -0.715758 -0.690898 -0.686716 -0.652324 -0.639372 -0.602227 -0.563876 -0.557144 -0.533303 -0.529333 -0.492904 -0.476462 -0.447460 -0.438929 -0.423897 -0.421052 -0.414249 -0.413269 -0.406636 -0.400885 -0.385388 -0.378347 -0.372015 -0.371358 -0.358952 -0.347949 -0.347311 -0.334810 -0.333147 -0.315552 -0.315026 -0.302405 -0.287949 -0.279336 -0.272171 -0.256785 -0.242077 -0.234949 -0.230840 -0.217352 -0.195943 -0.081608 -0.067244 -0.063304 -0.049148 -0.048132 -0.041097 -0.004058 0.016860 0.040073 0.041538 0.041642 0.049073 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1.284056 1.353528 1.371301 1.416609 1.428004 1.473244 1.675679 7.555592 8.193512 22.255136 22.396739 22.424858 22.506769 22.561400 22.597702 22.602393 22.604056 22.639227 22.662256 22.700555 22.722075 22.739586 22.780662 22.809178 31.486399 41.531561 29.117391 22.044305 15.958843 15.956449 15.956273 15.957397 15.953488 15.953088 15.952591 15.952390 15.951922 15.954980 15.953646 15.954737 15.955491 15.952670 15.954815 2.454792 2.058999 1.470948 1.337063 1.007209 0.970873 1.229078 1.555748 1.524064 1.542533 1.637079 1.549694 1.539585 1.529760 1.467777 1.575454 1.496798 1.421630 1.183298 1.475698 1.451680 1.310246 1.055485 0.936359 1.312272 1.310444 1.332798 1.308688 1.343102 1.032288 1.311100 1.901692 1.574029 0.956021 1.256760 1.348775 1.417920 1.443685 1.091846 1.111530 0.816381 1.121465 0.759684 1.159538 1.232447 1.125513 2.389304 1.438146 1.585658 1.466156 1.374931 1.434995 1.546446 1.821711 1.734973 0.573622 0.325828 0.300844 0.257366 0.520203 0.376531 1.360067 1.045396 1.139239 1.160408 1.425117 1.144412 1.856742 1.229037 1.070262 1.288324 1.351782 1.189121 1.345801 1.335389 1.170100 1.585817 1.343938 1.270907 1.324211 1.689288 1.177081 1.722950 1.824820 1.200593 1.157276 1.677622 1.471545 1.251731 1.281700 1.744564 1.514270 1.140829 1.455153 1.297426 1.523623 1.468489 1.632124 1.747731 1.360211 1.448501 1.382830 2.016762 1.672345 2.048240 1.822282 1.485501 2.164663 2.715048 1.445632 2.289384 1.367665 1.922027 2.004133 1.989135 2.230383 1.207473 2.022038 1.972109 1.211763 1.797009 1.398546 1.364410 2.302281 1.393791 2.856422 1.534909 2.033291 1.613248 2.377476 2.233222 2.526883 2.439772 1.997806 2.991564 2.659884 2.329076 3.142030 2.462396 2.055930 2.391997 2.353453 2.564693 2.307056 2.652373 2.141071 2.236992 2.880124 2.449419 2.639634 2.628135 2.774761 2.911695 2.774649 2.977388 2.886630 2.878184 2.945551 2.876867 2.902668 2.530129 2.676908 2.833222 2.597611 2.872485 2.876027 2.908064 2.762404 3.017112 3.056789 2.654259 2.768737 2.906214 3.155903 3.080498 3.324661 3.144588 4.956071 3.383251 3.576910 57.404936 57.404578 57.403802 57.407784 57.404381 57.401289 57.395489 57.404410 57.407065 57.394240 57.390473 57.389407 57.403110 57.386669 57.383120 80.072618 105.846038 7.127155084924D+02 PT1541.500S 2018-02-19T19:14:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.026096 0.011777 -0.220011 -0.486693 -0.703778 0.355043 0.204248 0.293985 0.198768 -0.563837 -0.402907 -0.376991 -0.392725 0.745347 -0.599295 -0.234694 -0.190372 0.234862 -0.819539 0.253740 0.253737 0.329153 0.259363 0.266120 0.249823 0.250127 0.299986 0.246912 0.264845 0.246911 0.00000 -9.96798 -9.93210 -9.93175 -9.92973 -9.92890 -9.92851 -9.92640 -9.92617 -9.92491 -9.92330 -9.91771 -9.91434 -0.96559 -0.88198 -0.82834 -0.80111 -0.78031 -0.75330 -0.72929 -0.71576 -0.69090 -0.68672 -0.65232 -0.63937 -0.60223 -0.56388 -0.55714 -0.53330 -0.52933 -0.49290 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0.64868 0.69348 0.72010 0.72631 0.74746 0.75496 0.75853 0.78082 0.79941 0.82874 0.85040 0.87364 0.88847 0.91501 0.93159 0.94571 0.95125 0.96048 0.97447 0.99786 1.00349 1.02570 1.04289 1.07135 1.07248 1.08989 1.13407 1.13975 1.16011 1.17678 1.21078 1.21611 1.23390 1.28406 1.35353 1.37130 1.41661 1.42800 1.47324 1.67568 7.55559 8.19351 22.25514 22.39674 22.42486 22.50677 22.56140 22.59770 22.60239 22.60406 22.63923 22.66226 22.70056 22.72208 22.73959 22.78066 22.80918 31.48640 41.53156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75228 -14.05607 -10.02242 -9.97996 -9.97710 -9.96798 -9.93210 -9.93175 -9.92973 -9.92890 -9.92851 -9.92640 -9.92617 -9.92491 -9.92330 -9.91771 -9.91434 -0.96559 -0.88198 -0.82834 -0.80111 -0.78031 -0.75330 -0.72929 -0.71576 -0.69090 -0.68672 -0.65232 -0.63937 -0.60223 -0.56388 -0.55714 -0.53330 -0.52933 -0.49290 -0.47646 -0.44746 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4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21442 0.78850 1.22556 1.07315 1.36269 0.41907 0.29583 0.56087 0.01954 0.01241 0.02174 1.21412 0.78397 0.96511 1.33891 1.35573 0.20464 0.51342 0.55906 0.01124 0.02802 0.02138 1.13252 0.85920 0.97351 0.86387 1.29545 1.07008 1.01236 0.41329 0.24958 0.38682 1.15914 0.83111 0.82344 0.74961 0.96645 0.99846 1.15923 0.12780 0.15235 0.48166 1.17420 0.81413 0.72030 0.69455 0.85340 0.91372 0.93656 0.18309 0.15432 0.24785 1.17438 0.81370 0.75234 0.44351 0.92830 0.89800 0.76014 -0.14131 -0.17951 0.21574 1.17432 0.81373 0.75218 0.45957 0.90730 0.91982 0.79225 -0.04531 -0.19673 0.22229 1.17439 0.81374 0.75490 0.42925 0.91428 0.90419 0.76229 -0.08120 -0.15048 0.21099 1.17434 0.81374 0.75329 0.45252 0.91055 0.92033 0.78258 -0.07152 -0.15625 0.22039 1.17429 0.81391 0.74342 0.61983 0.92128 0.94393 0.77609 0.11586 0.23311 0.22934 1.17432 0.81397 0.74884 0.54268 0.89807 0.95227 0.78188 0.10333 0.14772 0.22100 1.17433 0.81397 0.74854 0.57078 0.90941 0.94249 0.78042 -0.00265 0.20782 0.22195 1.17436 0.81403 0.75013 0.54892 0.90976 0.94252 0.76660 0.04739 0.18496 0.24253 1.17435 0.81404 0.76220 0.28657 0.82564 0.92980 0.82358 -0.08499 -0.41812 0.18589 1.17448 0.81389 0.73341 0.78117 0.88028 0.78687 0.86496 0.25094 -0.03212 0.29249 1.17454 0.81399 0.74935 0.66065 0.76480 0.93167 0.82228 -0.01048 0.03927 0.27261 1.17439 0.81408 0.75479 0.52198 0.93287 0.90911 0.77133 0.05179 0.03234 0.22705 1.17458 0.81417 0.79450 0.24850 0.90618 0.83308 0.72659 0.05587 0.06878 0.16216 1.17418 0.81429 0.72460 0.73002 0.86229 0.95132 0.92747 0.14997 0.25882 0.20332 0.50418 0.24026 0.50418 0.24026 0.50237 0.16839 0.51226 0.22784 0.51232 0.22416 0.51491 0.23960 0.51233 0.23745 0.48839 0.20070 0.50460 0.25371 0.50484 0.22660 0.50460 0.25372 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.006227 0.004396 -0.256687 -0.449244 -0.692127 0.334717 0.200578 0.267641 0.200035 -0.571075 -0.384086 -0.367067 -0.381196 0.701021 -0.546357 -0.218661 -0.189743 0.215582 -0.796289 0.255556 0.255556 0.329240 0.259899 0.263518 0.245496 0.250228 0.310906 0.241696 0.268561 0.241678 0.00000 1.01274806e+00 7.25504509e-01 -1.06916919e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5741 1.8440 -0.0027 3.1665 -123.9630 -126.8489 -133.1947 5.8157 -0.0092 -0.0078 4.0392 1.1533 -5.1925 5.8157 -0.0092 -0.0078 299.7973 -40.8007 0.0922 -26.7986 39.6531 -0.0605 39.0976 -25.4424 -0.0173 0.0900 -10492.0828 -1962.7776 -169.5162 -357.2350 0.3975 -310.3381 1.1110 0.4725 1.2564 -2191.7233 -1916.5051 -374.4730 0.3723 0.0372 -133.3639 0 -734.0323219 4.164E-9 1.329E-4 3.0030491,0.8574422,-3.8604913,4.3238623,-0.0068417,-0.0058287 C01 [X(C15H11Br2N1O1)] 1.0127481 0.7255045 -0.0010692 @ 0.000057887 -0.000000179 0.000000186 -0.000055615 0.000027374 -0.000000143 0.000268590 0.000242328 0.000006397 0.000427596 0.000249798 0.000004491 -0.000064831 0.000114964 -0.000000228 0.000155414 -0.000140328 0.000000114 0.000077683 0.000235739 -0.000000261 0.000065840 -0.000189447 0.000000176 -0.000132169 0.000049345 -0.000000089 -0.000200156 -0.000184752 0.000000687 -0.000191536 -0.000122412 0.000000106 0.000060665 -0.000043297 -0.000000007 0.000057202 0.000096049 -0.000000093 -0.000397059 0.000134708 -0.000000024 0.000409936 0.000027544 0.000000028 -0.000215949 0.000029604 -0.000000070 -0.000002772 -0.000058426 0.000000074 -0.000069029 -0.000367235 -0.000018383 -0.000507309 0.000032672 0.000006003 0.000013198 -0.000017399 0.000004169 0.000013239 -0.000017278 -0.000004343 -0.000083877 0.000006503 -0.000000425 -0.000027037 -0.000057869 0.000000242 0.000073292 0.000021373 -0.000000186 0.000060340 -0.000026226 0.000000161 -0.000013901 -0.000011613 0.000000091 -0.000106024 0.000005045 0.000000938 0.000153533 -0.000016057 0.000040117 0.000017022 -0.000005044 0.000000356 0.000155829 -0.000015483 -0.000040083 369.9745999999998 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30BrBrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000260330 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11Br2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.9745999999998 0 1 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30BrBrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21938.inp" -scrdir="/scratch/" chk=000260330-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 000260330 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 79 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000494 0.000140 0.009123 0.002828 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.610602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.0453293231 214 490 214 65 65 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.9745999999998 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30BrBrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.235201 0.000000 5.475669 10.662792 0.000000 3.136568 10.314003 2.352512 0.000000 6.269999 5.567897 5.101348 5.124147 0.000000 4.764795 6.605959 4.249745 3.754481 1.524108 0.000000 4.230208 6.209927 5.344963 4.260490 2.415482 1.426514 0.000000 6.578985 4.229773 6.481160 6.123468 1.524758 2.382775 2.350886 0.000000 5.530921 4.762427 6.587590 5.711426 2.422242 2.358692 1.471523 1.429187 0.000000 4.283371 7.990671 2.901219 2.493644 2.635795 1.400085 2.466447 3.761012 3.692367 0.000000 2.906753 7.349058 5.416314 3.760825 3.751897 2.457957 1.411620 3.737362 2.624183 2.864474 0.000000 7.908848 2.922304 7.742209 7.518932 2.645644 3.767569 3.687488 1.405369 2.465032 5.121029 5.023217 0.000000 6.100690 4.249284 7.929901 6.848215 3.760307 3.745173 2.627442 2.465432 1.411975 5.029039 3.331058 2.863887 0.000000 2.957857 8.925080 2.991976 1.414698 3.904005 2.441271 2.846852 4.765627 4.297035 1.427206 2.489499 6.169160 5.445470 0.000000 1.977863 8.603858 4.405125 2.454209 4.295892 2.787020 2.415521 4.713053 3.841544 2.449095 1.404612 6.086172 4.710270 1.429416 0.000000 8.286489 1.966203 8.892886 8.389754 3.882770 4.731283 4.246421 2.413281 2.796273 6.129605 5.391473 1.413656 2.439907 6.990348 6.637655 0.000000 7.514477 2.922404 8.995919 8.123582 4.335229 4.746556 3.863118 2.826321 2.438174 6.115015 4.723237 2.477431 1.413889 6.709877 6.082732 1.413126 0.000000 4.487409 11.054551 1.265304 1.400965 5.601822 4.461768 5.281287 6.824927 6.662799 3.065825 5.019862 8.171084 7.908426 2.539722 3.797568 9.193000 9.100920 0.000000 4.998739 12.554743 2.456593 2.448520 7.127673 5.950444 6.660052 8.326010 8.082591 4.565940 6.204578 9.683892 9.271650 3.827441 4.864459 10.674603 10.514049 1.528064 0.000000 6.822780 5.832844 5.105434 5.423297 1.107261 2.192214 3.179334 2.194090 3.186094 3.002831 4.444566 3.015522 4.453651 4.325456 4.868899 4.313272 4.909938 5.737223 7.248883 0.000000 6.822824 5.832828 5.105492 5.423315 1.107260 2.192223 3.179354 2.194090 3.186110 3.002839 4.444592 3.015507 4.453668 4.325476 4.868927 4.313262 4.909942 5.737272 7.248891 1.774500 0.000000 5.124035 8.507919 2.155577 2.712901 2.952296 2.190923 3.469625 4.330243 4.548525 1.092028 3.956172 5.588345 5.934627 2.166178 3.431530 6.743342 6.910108 2.742824 4.262927 3.069809 3.069814 0.000000 2.978944 7.409212 6.447296 4.624787 4.608540 3.461000 2.193453 4.286852 2.958247 3.957821 1.093501 5.421368 3.184633 3.472687 2.170788 5.512008 4.590879 5.952942 7.026852 5.319958 5.319988 5.049344 0.000000 8.761116 3.020705 7.964849 8.050093 2.949866 4.326682 4.536905 2.187114 3.465822 5.576343 5.923046 1.094123 3.957892 6.767950 6.871566 2.184577 3.464447 8.544455 10.071901 3.070493 3.070470 5.851911 6.416388 0.000000 5.657942 5.094398 8.279771 6.909128 4.612943 4.288736 2.958245 3.466572 2.191335 5.422497 3.180001 3.959174 1.095348 5.560910 4.578936 3.430631 2.172427 8.091942 9.357594 5.325154 5.325175 6.421333 2.680644 5.053112 0.000000 8.134288 3.011478 10.021714 9.029861 5.428037 5.781052 4.791332 3.919658 3.434992 7.127269 5.477323 3.460381 2.183176 7.624489 6.872008 2.178124 1.093529 10.067627 11.448161 5.987348 5.987353 7.959860 5.158232 4.356076 2.507336 0.000000 2.521307 10.934845 3.230329 1.025764 5.955978 4.508183 4.756235 6.817731 6.227739 3.374882 3.967221 8.222973 7.234356 2.066971 2.564260 8.982973 8.574631 2.071107 2.508739 6.304740 6.304740 3.720604 4.645806 8.834818 7.143022 9.410417 0.000000 4.854795 12.899947 3.180191 2.750192 7.573621 6.332294 6.919063 8.697664 8.357682 4.994068 6.340767 10.068727 9.484342 4.113243 4.978258 10.999254 10.761293 2.185715 1.105774 7.837073 7.631701 4.810678 7.081924 10.508584 9.496133 11.659240 2.555655 0.000000 6.085656 13.121525 2.566256 3.368379 7.597522 6.567797 7.429919 8.901296 8.805296 5.167910 7.114277 10.214899 10.057041 4.663116 5.821439 11.291942 11.243295 2.148634 1.099065 7.624937 7.624995 4.651881 7.992213 10.501205 10.224001 12.215384 3.578714 1.793659 0.000000 4.854423 12.900033 3.180372 2.750092 7.573757 6.332364 6.919040 8.697747 8.357683 4.994154 6.340640 10.068832 9.484301 4.113190 4.978092 10.999314 10.761288 2.185724 1.105773 7.631905 7.837213 4.810857 7.081745 10.508736 9.496034 11.659211 2.555410 1.790020 1.793666 0.000000 C15H11Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.9745999999998 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30BrBrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5389676 0.0785765 0.0686380 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= 9045 NPrTT= 45552 LenC2= 8031 LenP2D= 26314. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 2.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -733.718107915588 -733.064851136037 0.653256779550 -733.637978653507 -0.573127517470 -733.924483300313 -0.286504646805 -734.011474461093 -0.086991160780 -734.026993374635 -0.015518913541 -734.031876962814 -0.004883588179 -734.032307211098 -0.000430248284 -734.032350117853 -0.000042906756 -734.032358152109 -0.000008034255 -734.032358633705 -0.000000481596 -734.032358731502 -0.000000097798 -734.032358737981 -0.000000006479 -734.032358738777 -0.000000000796 -734.032358738836 -0.000000000059 -734.032358738854 -0.000000000018 -734.032358739 16 7.127155758523e+02 -4.108597695451e+03 1.455804431536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754509. IVT= 158914 IEndB= 158914 NGot= 402653184 MDV= 137867756 LenX= 137867756 LenY= 137821519 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652666 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604822. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 9.42D+02 2.47D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.39D+02 2.38D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 1.22D+00 1.44D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 1.74D-03 5.64D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 3.00D-07 6.48D-05. 19 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 5.40D-11 6.90D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 7.21D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.680 7.605 211.999 -0.005 -0.003 80.696 654.952 3.640 457.585 0.000 -0.002 124.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2079.300S 2018-02-19T19:23:35.000+01:00 -18.75227 -14.05608 -10.02241 -9.97997 -9.97710 -9.96797 -9.93211 -9.93174 -9.92973 -9.92890 -9.92851 -9.92639 -9.92616 -9.92490 -9.92330 -9.91772 -9.91435 -0.96558 -0.88198 -0.82834 -0.80111 -0.78031 -0.75330 -0.72929 -0.71576 -0.69090 -0.68672 -0.65233 -0.63937 -0.60223 -0.56388 -0.55715 -0.53330 -0.52933 -0.49291 -0.47646 -0.44746 -0.43893 -0.42390 -0.42105 -0.41425 -0.41327 -0.40664 -0.40089 -0.38539 -0.37835 -0.37202 -0.37136 -0.35895 -0.34795 -0.34730 -0.33481 -0.33315 -0.31555 -0.31503 -0.30240 -0.28794 -0.27934 -0.27217 -0.25681 -0.24208 -0.23495 -0.23084 -0.21734 -0.19594 -0.08161 -0.06725 -0.06331 -0.04914 -0.04813 -0.04110 -0.00406 0.01685 0.04007 0.04156 0.04167 0.04914 0.05506 0.06805 0.06922 0.08401 0.09308 0.09932 0.10218 0.12023 0.12356 0.12926 0.14259 0.14610 0.15068 0.16253 0.16641 0.17054 0.17353 0.18928 0.19644 0.20218 0.20820 0.21004 0.21595 0.24139 0.24475 0.25186 0.25492 0.26008 0.26445 0.27416 0.27500 0.29019 0.29152 0.29973 0.30585 0.31303 0.32002 0.32267 0.33412 0.33668 0.33905 0.34461 0.34901 0.35928 0.36617 0.37537 0.37540 0.38541 0.38787 0.39073 0.39518 0.40221 0.40823 0.41176 0.41421 0.43056 0.43472 0.43930 0.44269 0.44755 0.45573 0.46725 0.48185 0.49099 0.49189 0.49676 0.51465 0.51521 0.53075 0.53713 0.54807 0.56048 0.58093 0.59459 0.59546 0.60323 0.63256 0.64717 0.64867 0.69344 0.72010 0.72629 0.74748 0.75497 0.75852 0.78073 0.79943 0.82874 0.85042 0.87366 0.88848 0.91501 0.93159 0.94571 0.95124 0.96048 0.97449 0.99785 1.00351 1.02571 1.04289 1.07134 1.07248 1.08989 1.13407 1.13975 1.16008 1.17678 1.21078 1.21606 1.23394 1.28407 1.35352 1.37128 1.41660 1.42803 1.47322 1.67569 7.55551 8.19347 22.25514 22.39674 22.42486 22.50677 22.56141 22.59770 22.60240 22.60406 22.63923 22.66226 22.70056 22.72207 22.73958 22.78066 22.80918 31.48639 41.53158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.006146 0.004368 -0.256800 -0.449344 -0.692112 0.334586 0.200557 0.267748 0.200027 -0.571038 -0.384043 -0.367026 -0.381256 0.701110 -0.546251 -0.218757 -0.189751 0.215802 -0.796254 0.255556 0.255555 0.329207 0.259905 0.263491 0.245488 0.250221 0.310926 0.241692 0.268574 0.241675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O N C C C C C C C C C C C C C C C 0.006146 0.004368 -0.256800 -0.138418 -0.181002 0.334586 0.200557 0.267748 0.200027 -0.241831 -0.124138 -0.103536 -0.135768 0.701110 -0.546251 -0.218757 0.060470 0.215802 -0.044314 0.00000 1.11703244e+00 -5.51627996e-01 1.21815887e-04 4.05679686e+02 7.60519493e+00 2.11998585e+02 -4.83525585e-03 -2.61835651e-03 8.06962231e+01 -73.0732 -3.8161 -0.0009 0.0000 0.0008 3.8981 4.5678 31.2320 54.8363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.0727 31.2319 54.8325 64.1169 73.9732 98.3868 111.3093 145.7352 165.3190 189.4760 190.8507 250.9205 252.2444 276.7952 278.0254 323.9942 386.8820 396.1151 432.0163 439.0596 470.4806 523.5324 526.5021 564.8243 577.9294 598.5109 632.8966 653.2530 666.6631 690.6829 724.2662 747.4714 752.9723 768.9126 826.3292 842.7857 870.6927 880.3853 922.7544 923.7392 945.9635 956.0029 977.8434 997.7832 1003.7371 1032.6657 1056.3130 1116.6206 1136.1427 1146.5504 1176.2384 1203.5647 1205.4380 1232.7838 1244.3527 1275.9288 1311.2147 1352.8878 1369.0761 1376.5218 1411.5247 1423.4836 1429.3110 1439.1512 1450.8848 1466.5812 1481.6836 1502.1780 1575.5700 1579.1837 1610.8922 1620.8231 1633.0502 2988.5209 2990.0251 3035.1299 3073.7312 3138.3948 3139.2607 3155.3401 3161.6550 3173.7862 3175.7805 3471.1184 1.0398 7.1666 5.0531 5.6640 9.7260 5.1612 8.5500 5.4370 13.0597 11.0353 3.5032 7.4364 3.1714 6.6329 3.7915 5.6015 5.0252 6.2051 3.2469 2.9811 4.7954 3.3767 4.5487 5.0602 3.1699 6.0669 3.5744 6.7546 7.0113 1.3701 3.2309 5.7475 2.9264 5.1359 1.4506 5.1922 1.4576 1.5211 1.5271 4.4540 3.2120 1.3730 1.8138 7.1823 1.8239 1.6624 2.0659 2.1795 1.1476 1.9119 1.8839 1.8944 2.7142 2.3563 1.4092 1.4169 3.3423 4.5097 5.5959 1.2481 3.8756 1.2102 5.2410 1.9390 1.3766 1.0463 3.9472 2.1003 7.8912 6.1424 7.6534 7.7955 4.8353 1.0383 1.0611 1.0993 1.0983 1.0982 1.0898 1.0931 1.0927 1.0955 1.0932 1.0764 0.0033 0.0041 0.0090 0.0137 0.0314 0.0294 0.0624 0.0680 0.2103 0.2334 0.0752 0.2759 0.1189 0.2994 0.1727 0.3464 0.4432 0.5736 0.3570 0.3386 0.6254 0.5453 0.7429 0.9511 0.6238 1.2805 0.8436 1.6983 1.8360 0.3851 0.9986 1.8920 0.9775 1.7890 0.5836 2.1729 0.6511 0.6946 0.7661 2.2392 1.6935 0.7393 1.0218 4.2129 1.0827 1.0445 1.3581 1.6011 0.8728 1.4809 1.5357 1.6168 2.3237 2.1099 1.2856 1.3591 3.3856 4.8632 6.1799 1.3934 4.5495 1.4448 6.3084 2.3661 1.7073 1.3259 5.1057 2.7924 11.5417 9.0251 11.7014 12.0661 7.5976 5.4636 5.5895 5.9667 6.1137 6.3728 6.3277 6.4119 6.4354 6.5019 6.4961 7.6411 0.2098 0.0030 0.2586 10.8850 0.6500 0.2846 3.1370 0.1794 2.0218 0.0502 3.0993 5.9681 3.4307 2.1539 1.9709 14.8947 0.9469 0.6790 18.5382 3.9471 1.5569 6.1671 2.0977 5.4221 0.0000 11.5405 0.3953 0.7803 14.9866 60.4395 12.7899 25.5550 1.6556 2.6600 52.7970 58.0566 20.3734 2.7194 1.6350 3.9550 36.5746 0.7735 33.2222 17.6667 19.7388 8.2737 25.3045 16.6232 0.1076 5.2228 36.7744 2.0986 12.4792 103.4593 51.4137 13.8516 44.0952 145.7052 3.4254 62.6185 69.7169 5.7265 69.3949 91.7490 91.9139 20.0232 17.0446 522.4336 33.2767 76.9888 16.0948 48.3556 88.1888 6.6733 8.0813 4.5407 13.1611 7.5067 7.5706 2.7230 1.2195 6.5961 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