Gaussian 09 GINC-KIMIK2034 CBGUSER 000090376 EM64L-G09RevD.01 16-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 349.9634999999999 0 1 AuxInfo=1/0/N:13,14,10,15,12,8,9,11,1,2,7,5,6,4,3/E:(1,2)(9,10)/CRV:4.3,5.3,13.1,14.1/rA:24BrBrSO1OO1NCCCCC3CCC3HHHHHHHHH/rB:;;;;;;s3s7;s3;s7s9;s1s2s8;s4s7s11;s9;s9;s5s6s10;s8;s10;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20680.inp" -scrdir="/scratch/" chk=000090376.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 000090376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 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 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 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 13 13 13 14 14 14 11 11 8 9 12 15 24 15 8 10 12 11 16 10 13 14 15 17 12 18 19 20 21 22 23 1.9476 1.9307 1.83 1.8626 1.2102 1.3555 0.981 1.222 1.4659 1.4489 1.3649 1.5348 1.094 1.5439 1.5347 1.5298 1.4954 1.0983 1.5417 1.0959 1.0966 1.0956 1.0964 1.0962 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 8 8 10 3 3 3 7 7 11 3 3 3 10 10 13 7 7 7 9 9 15 1 1 1 2 2 8 4 4 7 9 9 9 18 18 19 9 9 9 21 21 22 5 5 6 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 24 10 12 12 7 11 16 11 16 16 10 13 14 13 14 14 9 15 17 15 17 17 2 8 12 8 12 12 7 11 11 18 19 20 19 20 20 21 22 23 22 23 23 6 10 10 91.1809 111.9292 119.031 95.4847 125.1973 103.2581 116.7726 115.4852 87.589 112.5596 116.5496 103.6571 107.9207 108.9707 114.5222 111.3803 110.0329 107.474 107.1734 107.1105 115.316 111.6465 107.7385 108.9063 115.0529 109.8583 122.8767 111.687 85.9014 132.7635 135.8075 91.0241 112.2394 111.4077 111.2307 107.7816 107.2915 106.6133 111.488 111.8134 111.1789 107.7265 107.0741 107.3215 124.2679 110.6764 125.0556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 24 24 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 3 3 3 7 7 7 16 16 16 3 3 3 13 13 13 14 14 14 3 3 3 10 10 10 14 14 14 3 3 3 10 10 10 13 13 13 7 7 9 9 17 17 1 1 2 2 8 8 3 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 9 9 9 15 15 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 7 11 16 10 13 14 6 10 3 11 16 3 11 16 9 15 17 9 15 17 4 11 4 11 1 2 12 1 2 12 1 2 12 7 15 17 7 15 17 7 15 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 6 5 6 5 6 4 7 4 7 4 7 31.368 125.4089 -91.9266 -36.4076 85.4277 -155.1085 0.1776 -179.9351 -18.9656 -135.9196 106.2442 116.7222 -0.2318 -118.068 -8.0877 -132.5945 112.0144 -129.7729 105.7203 -9.6708 -173.1399 0.2306 -41.5102 131.8604 6.5883 143.3078 -103.4374 110.2305 -113.05 0.2048 -135.677 1.0425 114.2973 30.5537 149.9829 -86.6262 -86.7621 32.6671 156.058 147.5797 -92.9911 30.3998 -63.3838 57.5931 176.394 51.4686 172.4455 -68.7536 177.8276 -61.1955 57.6054 -60.8962 59.7687 179.7025 -174.6436 -53.9787 65.9552 57.2464 177.9113 -62.1549 -175.9218 3.9644 64.4834 -115.6304 -60.9499 118.9363 57.6139 -115.4022 -63.3424 123.6415 172.7963 -0.2198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 6105 NPrTT= 29714 LenC2= 5831 LenP2D= 19671. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 2.49D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00314 0.00376 0.00594 0.00741 0.01586 0.02165 0.02264 0.03408 0.03859 0.04151 0.04408 0.04882 0.05366 0.05499 0.05561 0.05647 0.05696 0.06145 0.06362 0.07197 0.07522 0.08109 0.08646 0.08879 0.10955 0.11870 0.12464 0.14371 0.15760 0.15905 0.15993 0.16001 0.16017 0.16034 0.16058 0.16375 0.16895 0.17409 0.17783 0.21786 0.23256 0.24213 0.24854 0.24974 0.25327 0.27067 0.28874 0.29485 0.29861 0.31572 0.33405 0.33859 0.34059 0.34089 0.34113 0.34154 0.34205 0.34353 0.34435 0.38033 0.45726 0.48991 0.51181 0.92261 0.99696 RFO step: Lambda=-3.47804805D-07. 1 2 3 0.00134657 0.00000105 0.00000000 0.00000102 0.00000068 0.00000068 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 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 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 3.75327 3.79288 3.57657 3.69924 2.33513 2.65104 1.88160 2.34872 2.81362 2.76493 2.67401 2.98109 2.07515 3.00991 2.91640 2.90592 2.89723 2.09033 2.98274 2.08557 2.08310 2.09240 2.08628 2.08561 2.08886 1.54028 1.91395 2.08487 1.67557 2.26281 1.81423 2.11174 1.93797 1.52443 2.02664 2.00392 1.82060 1.89000 1.88278 1.96561 1.94145 1.95574 1.87450 1.95810 1.90706 1.94383 1.90363 1.87618 1.93815 2.05162 1.97964 1.96550 1.98856 1.50647 2.32348 2.38933 1.56947 1.95906 1.91394 1.93090 1.88930 1.88465 1.88392 1.93132 1.94461 1.91375 1.89204 1.88742 1.89335 2.15157 1.90464 2.22683 0.60566 2.27008 -1.58572 -0.62918 1.46800 -2.69503 -0.01812 3.14063 -0.46356 -2.58077 1.67023 2.02827 -0.08894 -2.12113 -0.01817 -2.15978 2.04447 -2.26280 1.87878 -0.20015 -3.01146 0.08880 -0.62336 2.47690 0.25176 2.53823 -1.74777 2.07897 -1.91775 0.07944 -2.15083 0.13564 2.13283 0.47450 2.62490 -1.59036 -1.57111 0.57929 2.64721 2.49980 -1.63299 0.43494 -1.09859 1.00207 3.07813 0.90543 3.00608 -1.20104 3.11005 -1.07248 1.00358 -1.14227 0.96412 3.06038 -3.12898 -1.02258 1.07368 0.93653 3.04292 -1.14399 -2.78299 0.37671 1.39831 -1.72518 -0.68601 2.47368 0.94568 -2.15176 -1.29457 1.89117 3.01393 -0.08351 0.00001 0.00000 -0.00002 -0.00012 -0.00002 -0.00015 0.00002 0.00016 0.00005 0.00005 0.00015 0.00008 -0.00001 0.00008 0.00003 0.00007 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00005 0.00000 0.00001 -0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00006 -0.00002 -0.00001 0.00003 0.00042 -0.00011 0.00001 -0.00098 0.00011 -0.00051 0.00008 0.00022 0.00023 0.00022 0.00017 0.00024 0.00000 0.00037 0.00018 0.00010 0.00030 -0.00001 0.00016 -0.00002 0.00006 -0.00005 0.00002 0.00000 -0.00001 0.00027 0.00032 -0.00024 -0.00011 0.00014 -0.00004 -0.00022 0.00019 0.00004 -0.00024 0.00016 0.00021 0.00029 0.00013 -0.00015 -0.00031 -0.00011 0.00007 -0.00028 -0.00003 -0.00011 0.00009 0.00026 -0.00016 0.00017 0.00045 -0.00038 0.00005 -0.00008 -0.00003 -0.00011 0.00009 -0.00019 -0.00013 0.00013 -0.00004 0.00012 0.00012 -0.00008 -0.00012 -0.00009 -0.00001 0.00011 0.00020 -0.00003 0.00034 -0.00030 0.00003 -0.00001 0.00023 0.00046 0.00055 0.00065 -0.00017 -0.00020 -0.00042 -0.00020 -0.00035 -0.00055 -0.00033 -0.00048 0.00093 0.00119 0.00106 0.00131 0.00158 0.00144 0.00131 0.00033 0.00090 -0.00007 0.00083 0.00036 0.00034 0.00079 0.00032 0.00030 0.00058 0.00011 0.00008 -0.00079 -0.00117 -0.00085 -0.00120 -0.00157 -0.00125 -0.00067 -0.00105 -0.00073 0.00066 0.00039 0.00054 0.00101 0.00075 0.00089 0.00038 0.00012 0.00026 0.00002 -0.00013 -0.00001 -0.00015 -0.00029 -0.00018 0.00039 0.00024 0.00036 0.00118 0.00114 0.00136 0.00132 0.00114 0.00110 -0.00157 -0.00053 -0.00180 -0.00076 -0.00135 -0.00031 -0.00037 0.00019 -0.00012 -0.00050 -0.00008 -0.00020 -0.00003 0.00009 0.00014 0.00004 0.00018 0.00005 -0.00005 0.00016 0.00004 0.00027 -0.00015 -0.00004 -0.00019 -0.00001 -0.00003 -0.00009 -0.00003 -0.00003 -0.00006 0.00024 -0.00012 0.00005 -0.00014 -0.00019 -0.00020 -0.00031 -0.00004 -0.00001 0.00028 0.00028 0.00001 0.00004 0.00017 0.00002 -0.00011 -0.00010 -0.00003 0.00014 -0.00003 0.00024 -0.00004 -0.00028 0.00016 0.00023 -0.00021 -0.00024 -0.00003 0.00004 -0.00010 0.00001 0.00007 0.00007 0.00006 -0.00025 0.00003 0.00012 -0.00002 -0.00001 -0.00001 0.00010 -0.00002 -0.00009 0.00002 0.00015 -0.00001 -0.00014 0.00002 -0.00021 -0.00017 0.00011 0.00015 0.00015 -0.00014 -0.00010 -0.00016 0.00018 -0.00019 -0.00053 -0.00019 -0.00056 0.00036 -0.00001 0.00028 0.00079 0.00043 0.00071 0.00046 0.00020 0.00018 -0.00009 0.00027 0.00050 0.00046 0.00000 0.00023 0.00018 0.00037 0.00059 0.00055 -0.00030 0.00001 -0.00022 -0.00036 -0.00005 -0.00028 -0.00015 0.00016 -0.00007 -0.00076 -0.00064 -0.00078 -0.00072 -0.00059 -0.00074 -0.00093 -0.00081 -0.00095 -0.00033 -0.00036 -0.00027 -0.00037 -0.00041 -0.00031 -0.00023 -0.00026 -0.00017 -0.00035 -0.00032 -0.00058 -0.00054 -0.00049 -0.00045 -0.00072 -0.00043 -0.00073 -0.00044 -0.00048 -0.00019 0.00005 0.00008 -0.00011 -0.00148 0.00003 -0.00071 0.00005 0.00031 0.00038 0.00026 0.00036 0.00029 -0.00005 0.00053 0.00022 0.00036 0.00015 -0.00004 -0.00004 -0.00003 0.00003 -0.00014 -0.00001 -0.00003 -0.00007 0.00051 0.00019 -0.00019 -0.00025 -0.00004 -0.00024 -0.00053 0.00015 0.00004 0.00005 0.00044 0.00022 0.00033 0.00029 -0.00013 -0.00042 -0.00021 0.00004 -0.00014 -0.00006 0.00013 0.00005 -0.00002 0.00001 0.00040 0.00024 -0.00062 0.00002 -0.00004 -0.00012 -0.00010 0.00017 -0.00012 -0.00007 -0.00013 -0.00001 0.00024 0.00010 -0.00009 -0.00013 0.00001 -0.00003 0.00002 0.00023 0.00012 0.00033 -0.00045 0.00005 -0.00022 0.00006 0.00057 0.00070 0.00081 -0.00031 -0.00030 -0.00058 -0.00002 -0.00054 -0.00108 -0.00052 -0.00104 0.00128 0.00119 0.00134 0.00210 0.00201 0.00216 0.00177 0.00053 0.00108 -0.00016 0.00111 0.00086 0.00079 0.00079 0.00055 0.00048 0.00095 0.00070 0.00063 -0.00109 -0.00116 -0.00107 -0.00155 -0.00162 -0.00153 -0.00082 -0.00089 -0.00080 -0.00011 -0.00025 -0.00024 0.00029 0.00015 0.00016 -0.00055 -0.00069 -0.00069 -0.00031 -0.00049 -0.00028 -0.00052 -0.00070 -0.00049 0.00016 -0.00002 0.00019 0.00083 0.00082 0.00078 0.00078 0.00065 0.00065 -0.00229 -0.00096 -0.00253 -0.00120 -0.00183 -0.00050 3.75332 3.79297 3.57646 3.69777 2.33516 2.65033 1.88165 2.34903 2.81400 2.76519 2.67437 2.98138 2.07510 3.01044 2.91662 2.90629 2.89738 2.09029 2.98270 2.08553 2.08313 2.09226 2.08627 2.08558 2.08879 1.54079 1.91414 2.08468 1.67532 2.26276 1.81399 2.11121 1.93811 1.52447 2.02669 2.00436 1.82083 1.89034 1.88308 1.96548 1.94103 1.95553 1.87455 1.95796 1.90700 1.94396 1.90369 1.87616 1.93816 2.05202 1.97988 1.96487 1.98858 1.50643 2.32335 2.38923 1.56963 1.95894 1.91387 1.93077 1.88929 1.88489 1.88402 1.93123 1.94448 1.91377 1.89202 1.88744 1.89357 2.15169 1.90497 2.22638 0.60571 2.26986 -1.58565 -0.62861 1.46870 -2.69422 -0.01843 3.14033 -0.46413 -2.58079 1.66969 2.02719 -0.08946 -2.12217 -0.01689 -2.15859 2.04581 -2.26069 1.88079 -0.19800 -3.00969 0.08933 -0.62228 2.47674 0.25287 2.53909 -1.74698 2.07977 -1.91720 0.07992 -2.14988 0.13634 2.13346 0.47341 2.62374 -1.59143 -1.57267 0.57767 2.64568 2.49897 -1.63388 0.43413 -1.09870 1.00182 3.07789 0.90572 3.00624 -1.20088 3.10949 -1.07318 1.00289 -1.14258 0.96363 3.06010 -3.12950 -1.02328 1.07319 0.93669 3.04290 -1.14381 -2.78216 0.37753 1.39909 -1.72440 -0.68536 2.47433 0.94339 -2.15272 -1.29711 1.88996 3.01210 -0.08401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000032 0.006903 0.001347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.941617e-07 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 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 13 13 13 14 14 14 11 11 8 9 12 15 24 15 8 10 12 11 16 10 13 14 15 17 12 18 19 20 21 22 23 1.9861 2.0071 1.8926 1.9576 1.2357 1.4029 0.9957 1.2429 1.4889 1.4631 1.415 1.5775 1.0981 1.5928 1.5433 1.5377 1.5331 1.1062 1.5784 1.1036 1.1023 1.1073 1.104 1.1037 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 15 8 8 10 3 3 3 7 7 11 3 3 3 10 10 13 7 7 7 9 9 15 1 1 1 2 2 8 4 4 7 9 9 9 18 18 19 9 9 9 21 21 22 5 5 6 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 24 10 12 12 7 11 16 11 16 16 10 13 14 13 14 14 9 15 17 15 17 17 2 8 12 8 12 12 7 11 11 18 19 20 19 20 20 21 22 23 22 23 23 6 10 10 88.2517 109.6613 119.4541 96.003 129.6493 103.9477 120.9935 111.0374 87.3436 116.118 114.8161 104.3129 108.2893 107.8755 112.6214 111.237 112.0558 107.4011 112.191 109.2664 111.3733 109.0701 107.4971 111.048 117.5492 113.4251 112.6147 113.9362 86.3144 133.1254 136.8984 89.9238 112.2457 109.6605 110.6321 108.2492 107.9826 107.9408 110.6565 111.4178 109.6501 108.406 108.1412 108.4808 123.2758 109.1281 127.5877 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 8 8 8 24 24 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 3 3 3 7 7 7 16 16 16 3 3 3 13 13 13 14 14 14 3 3 3 10 10 10 14 14 14 3 3 3 10 10 10 13 13 13 7 7 9 9 17 17 1 1 2 2 8 3 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 8 8 8 9 9 9 15 15 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 7 11 16 10 13 14 6 10 3 11 16 3 11 16 9 15 17 9 15 17 4 11 4 11 1 2 12 1 2 12 1 2 12 7 15 17 7 15 17 7 15 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 6 5 6 5 6 4 7 4 7 4 34.7019 130.0659 -90.8548 -36.0491 84.1102 -154.4136 -1.0382 179.9448 -26.5598 -147.8674 95.6969 116.2115 -5.0961 -121.5318 -1.0412 -123.7462 117.1395 -129.6487 107.6463 -11.4679 -172.5441 5.0878 -35.716 141.9159 14.4248 145.4297 -100.1397 119.1163 -109.8789 4.5518 -123.2334 7.7714 122.2021 27.1868 150.3957 -91.121 -90.0182 33.1908 151.674 143.2278 -93.5633 24.92 -62.9445 57.4142 176.3637 51.8771 172.2358 -68.8147 178.1925 -61.4488 57.5008 -65.4475 55.2399 175.3471 -179.2772 -58.5898 61.5174 53.6593 174.3468 -65.5461 -159.4535 21.5836 80.1172 -98.8457 -39.3056 141.7316 54.1835 -123.2869 -74.1736 108.356 172.6856 -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 = -0.0001|-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 0 349.9634999999999 AuxInfo=1/0/N:13,14,10,15,12,8,9,11,1,2,7,5,6,4,3/E:(1,2)(9,10)/CRV:4.3,5.3,13.1,14.1/rA:24BrBrSO1OO1NCCCCC3CCC3HHHHHHHHH/rB:;;;;;;s3s7;s3;s7s9;s1s2s8;s4s7s11;s9;s9;s5s6s10;s8;s10;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155540 0.000000 3.192467 4.599536 0.000000 3.441343 3.510635 4.405895 0.000000 6.608926 7.128968 4.743838 4.761222 0.000000 6.128493 5.638133 4.725699 3.829956 2.279458 0.000000 3.510728 3.604176 2.593876 2.360169 3.577127 2.654324 0.000000 2.946218 3.049611 1.829996 3.302462 4.727506 3.852961 1.465902 0.000000 4.541754 5.621171 1.862649 4.422706 2.995057 3.510207 2.413802 2.637963 0.000000 4.315463 5.026500 2.685344 3.121947 2.346299 2.414304 1.448931 2.511920 1.543898 0.000000 1.947593 1.930685 2.869628 2.552829 5.613494 4.598802 2.077291 1.534783 3.854196 3.343099 0.000000 2.865326 2.881745 3.355524 1.210155 4.525239 3.507744 1.364899 2.096255 3.577741 2.498430 1.541743 0.000000 5.721715 6.242507 2.753901 5.505428 3.274098 3.570031 3.238034 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0.57338 0.80276 0.89453 0.94974 0.01470 0.01102 0.13310 1.17466 0.81365 0.71565 0.95610 0.82403 0.85275 0.80950 0.13565 0.18056 0.21546 1.17445 0.81398 0.79153 0.17297 0.86831 0.84118 0.81714 0.08273 0.08544 0.09890 1.17421 0.81423 0.72449 0.68339 0.91213 0.94254 0.87100 0.16940 0.22967 0.14005 1.17420 0.81425 0.72395 0.69795 0.91687 0.92449 0.88831 0.18922 0.20267 0.16274 1.17454 0.81386 0.81115 0.16911 0.82262 0.87232 0.78507 0.10917 0.14254 0.14103 0.51248 0.13606 0.50898 0.18211 0.51433 0.23718 0.51020 0.24339 0.51331 0.25655 0.51148 0.25443 0.51204 0.24602 0.50910 0.23598 0.47500 0.13240 -5.2978 2.6958 0.8443 6.0039 -104.9966 -121.0716 -113.7524 3.6993 4.6922 -0.8541 8.2770 -7.7981 -0.4789 3.6993 4.6922 -0.8541 -230.6446 -69.1468 -3.8695 -79.6448 -43.6351 7.0196 -55.6156 -14.9788 -9.0904 -16.1385 -3432.8198 -1429.5602 -672.5297 71.0265 -7.4616 -18.0980 47.8642 -26.5038 38.3083 -764.9118 -721.3975 -359.6998 -8.2393 13.8936 -4.6525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.9634999999999 AuxInfo=1/0/N:13,14,10,15,12,8,9,11,1,2,7,5,6,4,3/E:(1,2)(9,10)/CRV:4.3,5.3,13.1,14.1/rA:24BrBrSO1OO1NCCCCC3CCC3HHHHHHHHH/rB:;;;;;;s3s7;s3;s7s9;s1s2s8;s4s7s11;s9;s9;s5s6s10;s8;s10;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291910 0.000000 3.499332 4.697227 0.000000 3.595501 3.753683 4.534915 0.000000 7.071337 7.095802 4.961550 4.859960 0.000000 6.597632 5.597388 4.818350 4.404240 2.329413 0.000000 3.708467 3.566333 2.675328 2.433073 3.665284 2.900292 0.000000 3.054769 2.992009 1.892640 3.389503 4.854278 3.945818 1.488903 0.000000 4.978746 5.622415 1.957556 4.572837 3.147038 3.444742 2.464059 2.681052 0.000000 4.741522 5.023841 2.812575 3.260396 2.393357 2.493989 1.463138 2.549515 1.592774 0.000000 1.986143 2.007107 3.024165 2.620391 5.765471 4.838549 2.118418 1.577524 4.007585 3.473603 0.000000 2.988089 3.015039 3.466816 1.235696 4.632114 3.933168 1.415026 2.158657 3.699927 2.604848 1.578396 0.000000 6.049300 6.060594 2.847789 5.652959 3.493062 3.290010 3.296221 3.292579 1.543295 2.609534 4.826728 4.688478 0.000000 5.766280 6.973916 2.836314 5.413187 3.350453 4.499706 3.728816 4.042327 1.537749 2.583794 5.188108 4.756383 2.555141 0.000000 6.117457 5.776882 4.158237 4.020865 1.402873 1.242890 2.487130 3.665755 2.582128 1.533149 4.599030 3.579619 2.863459 3.418080 0.000000 3.842163 2.943476 2.506017 4.200049 5.244281 3.943046 2.205045 1.098123 3.146240 3.176542 2.269050 2.983215 3.232467 4.625059 3.959029 0.000000 4.766510 5.550088 3.273046 3.043678 2.472518 3.255630 2.105328 3.249795 2.216256 1.106154 3.834786 2.739714 3.497937 2.595298 2.143337 4.070115 0.000000 5.906688 5.365833 3.066542 5.483447 3.905730 2.971825 3.068908 2.921698 2.211195 2.823991 4.447617 4.444370 1.103634 3.525497 2.940864 2.543513 3.879402 0.000000 6.394636 6.622265 2.974425 6.518003 4.456980 4.373512 4.155460 3.835782 2.177527 3.556456 5.395291 5.490958 1.102329 2.811178 3.950319 3.701678 4.347956 1.787477 0.000000 6.977894 6.875858 3.855359 6.120112 2.954622 3.055053 3.898652 4.206773 2.193631 2.935444 5.677171 5.297157 1.107250 2.796891 2.659493 4.153591 3.724344 1.788447 1.786918 0.000000 6.234720 7.554158 3.054482 6.366757 4.286407 5.325720 4.555923 4.572614 2.186614 3.550923 5.808772 5.613206 2.765056 1.104011 4.345695 5.034189 3.670996 3.801853 2.569705 3.067142 0.000000 5.340231 6.991342 2.967126 5.083389 3.792526 5.067194 3.838749 4.206296 2.195955 2.829959 5.069225 4.577723 3.518285 1.103659 3.901467 4.991318 2.441387 4.379759 3.793839 3.836433 1.790629 0.000000 6.666510 7.644615 3.836995 5.783297 2.696939 4.289462 4.200422 4.782621 2.174791 2.827701 5.925769 5.264840 2.844616 1.105375 3.181552 5.302365 2.761607 3.840306 3.240187 2.638710 1.789029 1.792579 0.000000 7.949878 7.692262 5.846549 5.539824 0.995698 2.422013 4.420604 5.618331 4.005249 3.272996 6.530213 5.371718 4.070980 4.231534 1.974696 5.885618 3.426895 4.379559 5.025328 3.344532 5.086881 4.742075 3.474492 0.000000 0.4993290 0.2177920 0.1861493 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6105 NPrTT= 29714 LenC2= 5800 LenP2D= 19417. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 2.81D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1014.30554236279 -1013.87600600725 0.429536355538 -1014.46183297498 -0.585826967726 -1014.57417377005 -0.112340795071 -1014.61555666445 -0.041382894399 -1014.62719008288 -0.011633418429 -1014.62885266534 -0.001662582460 -1014.62904887890 -0.000196213557 -1014.62908337617 -0.000034497271 -1014.62908601774 -0.000002641578 -1014.62908654625 -0.000000528506 -1014.62908660387 -0.000000057619 -1014.62908661381 -0.000000009939 -1014.62908661443 -0.000000000626 -1014.62908661450 -0.000000000068 -1014.62908661448 0.000000000024 -1014.62908661 16 9.943047908262e+02 -4.660454888213e+03 1.509733589308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889712. IVT= 115786 IEndB= 115786 NGot= 939524096 MDV= 812501965 LenX= 812501965 LenY= 812469840 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.08431535e+00 1.06060544e+00 3.32164229e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012091914 0.013205215 -0.016809362 0.014634947 -0.005757075 0.021788487 0.008542802 0.039286448 0.001549028 0.006062942 -0.034402663 -0.032057025 -0.022919581 0.010860536 -0.018271333 0.003248815 -0.028219201 0.023647129 -0.020164040 0.000705381 0.008283118 -0.004339720 0.003947857 0.020488129 -0.020829050 0.005691065 0.000865853 0.005363684 -0.010424518 0.001905030 0.015600247 -0.009089384 -0.008467436 0.014165020 0.009597359 0.000788873 -0.003836411 -0.005698245 0.004339802 -0.000301757 0.003287339 -0.005511376 0.000174123 0.008620168 -0.002596795 0.003193715 0.005940736 0.003936934 -0.003673449 0.003347708 -0.007885901 0.003939786 -0.002120963 0.004503174 0.002228829 0.004305902 -0.001191114 -0.006483030 -0.004219072 -0.001816224 0.000144618 0.004977681 0.002561992 0.003946327 0.000356703 -0.004309715 -0.004159412 -0.004975956 0.001407772 -0.006631318 -0.009223021 0.002850959 0.039286448 0.012062101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.65698732821 -1014.65703573950 -0.000048411299 -1014.65703284400 0.000002895501 -1014.65703650035 -0.000003656344 -1014.65703659302 -0.000000092677 -1014.65703664622 -0.000000053191 -1014.65703664846 -0.000000002249 -1014.65703664879 -0.000000000329 -1014.65703664882 -0.000000000023 -1014.65703664881 0.000000000006 -1014.65703665 10 9.931035157979e+02 -4.595520480456e+03 1.478050335492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889712. IVT= 115786 IEndB= 115786 NGot= 939524096 MDV= 812501965 LenX= 812501965 LenY= 812469840 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= 15931 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 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 -88.107260 -18.839621 -18.796598 -18.786466 -14.074105 -10.067119 -10.042859 -10.040361 -10.008467 -9.998144 -9.992417 -9.916746 -9.916680 -7.707892 -5.731009 -5.727533 -5.716363 -1.046055 -1.000357 -0.968015 -0.938729 -0.815321 -0.783084 -0.746975 -0.739641 -0.691934 -0.653688 -0.653281 -0.599027 -0.583322 -0.535745 -0.503258 -0.492028 -0.477531 -0.453398 -0.448376 -0.437754 -0.430930 -0.410663 -0.401268 -0.392754 -0.388409 -0.378243 -0.374979 -0.365837 -0.356031 -0.349983 -0.337094 -0.335655 -0.311072 -0.303978 -0.288246 -0.275041 -0.268083 -0.263189 -0.258088 -0.251872 -0.243645 -0.221358 -0.104025 -0.100283 -0.085145 -0.047316 -0.034839 0.008536 0.012053 0.025154 0.030648 0.041546 0.048165 0.054820 0.070939 0.075404 0.076075 0.083829 0.089312 0.094955 0.107640 0.108845 0.121901 0.134808 0.142072 0.148239 0.154966 0.159042 0.172810 0.178201 0.202407 0.208880 0.221468 0.223626 0.237016 0.269865 0.271925 0.281371 0.291012 0.297276 0.303104 0.324084 0.327026 0.339965 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-0.07787 0.49461 -0.09735 0.22545 -0.22065 -0.15748 -0.02038 0.48977 -0.01633 -0.43556 -0.00155 0.00324 -0.00009 0.00488 -0.01089 -0.00213 -0.00999 0.00301 0.00387 -0.00657 -0.00531 0.00122 -0.00129 0.00290 -0.00788 -0.02929 0.00222 0.01044 -0.00027 0.00003 0.00032 -0.00010 -0.00010 0.00003 -0.00043 0.00036 0.00012 0.00009 0.00171 -0.00010 0.00033 -0.00012 0.00039 0.00014 -0.00004 -0.00016 0.00875 -0.00029 0.00363 -0.00704 0.00745 -0.00901 -0.00156 0.01405 -0.00117 -0.03193 0.04001 -0.01986 -0.06697 -0.02750 0.05309 0.03079 -0.03421 0.00892 0.02526 -0.03936 0.01648 -0.00692 -0.00128 -0.00238 -0.02215 0.01204 -0.07027 0.01915 0.05059 0.01109 -0.01190 0.01345 0.02360 -0.00762 0.00493 -0.01210 -0.00247 -0.00783 -0.00251 0.02876 0.03599 0.00097 -0.01409 0.03613 -0.01568 0.04436 -0.07383 0.74157 0.97407 -0.20000 -0.23279 0.08741 0.16395 -0.14931 -0.04968 0.27420 0.08531 0.19775 -0.38292 0.10304 -0.45824 0.31017 0.22992 -0.33748 -0.27791 0.16181 0.03088 -0.18510 0.41183 0.24376 0.19037 -0.20763 -0.13042 -0.03607 -0.04373 0.05257 -0.00181 0.12608 0.05770 -0.08190 0.24670 0.48465 0.13741 0.32071 0.01048 0.26215 -0.16997 -0.04060 -0.15815 -0.02260 0.35548 0.03835 0.15426 -0.00481 -0.24225 0.23755 -0.18167 -0.06739 -0.06189 -0.20144 -0.06401 0.19504 -0.04143 0.27373 -0.08301 0.10597 -0.01261 -0.09979 -0.12469 0.07145 0.08153 0.14227 -0.05168 -0.87249 0.49666 0.96739 -0.04179 0.23335 -1.28565 0.08455 -0.12154 0.42469 -1.03460 -0.37502 -0.20074 0.03807 0.10952 0.22024 0.01443 -0.38241 0.49911 0.18570 0.06861 -0.00136 -0.09508 -0.00449 -0.24069 -0.52143 0.13962 -0.35286 0.05872 0.41209 0.01491 -0.00604 -0.02268 -0.00907 0.03603 -0.03019 -0.01676 -0.01685 -0.00917 0.03706 -0.02714 -0.05233 0.02554 0.04431 -0.00390 0.00080 0.00689 -0.00261 -0.00601 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21856 0.77563 1.24247 1.18923 1.20195 0.41303 0.37474 0.38178 0.02467 0.02235 0.02008 1.21863 0.76843 1.20753 1.28604 1.14016 0.39048 0.46339 0.34187 0.02133 0.01852 0.01998 0.74110 1.22726 0.97895 1.00727 1.08043 0.89136 1.78973 1.79467 1.80932 0.21301 0.21198 0.20917 0.57856 0.64554 0.84010 0.38047 0.50233 0.83700 1.13256 0.85910 0.98416 0.84732 1.27693 1.04819 1.04300 0.41011 0.27729 0.27220 1.13237 0.85936 0.95404 0.89023 1.04593 1.18917 1.20904 0.27008 0.42401 0.43892 1.13256 0.85910 0.98159 0.85010 1.24658 1.07695 1.04571 0.42371 0.31525 0.25889 1.15939 0.83076 0.83925 0.72188 0.94321 1.03832 1.05006 0.09070 0.22947 0.22097 1.17452 0.81398 0.73006 0.73197 0.81362 0.77258 0.94990 0.00714 0.07247 0.29359 1.17459 0.81392 0.71684 0.69128 0.80232 0.78430 0.89625 0.13663 0.07917 0.07086 1.17434 0.81401 0.73408 0.59886 0.77898 0.87290 0.95448 -0.01290 0.01383 0.13978 1.17485 0.81364 0.72000 0.97999 0.80175 0.81378 0.78701 0.13467 0.19402 0.20289 1.17461 0.81406 0.79411 0.21116 0.83919 0.81812 0.80622 0.08516 0.09069 0.08476 1.17424 0.81425 0.72405 0.69487 0.90789 0.94046 0.86375 0.17545 0.22860 0.13014 1.17423 0.81427 0.72344 0.70864 0.90639 0.92070 0.88883 0.17987 0.20173 0.16972 1.17467 0.81384 0.81082 0.23680 0.80461 0.81938 0.79928 0.12447 0.15121 0.10226 0.50981 0.15048 0.50509 0.19773 0.51007 0.23724 0.50811 0.24782 0.50876 0.26582 0.50826 0.25988 0.50818 0.24855 0.50532 0.24769 0.47042 0.13930 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 Br Br S O O O N C C C C C C C C H H H H H H H H H 0.135482 0.123624 0.261746 -0.150860 -0.413153 -0.190442 -0.124014 -0.359822 -0.166162 -0.068349 -0.622601 0.281934 -0.653690 -0.687815 0.162663 0.339709 0.297179 0.252691 0.244065 0.225416 0.231858 0.243267 0.246997 0.390279 0.00000 -2.02697350e+00 9.64462368e-01 2.78879860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1521 2.4514 0.7088 5.7494 -106.3229 -119.1041 -116.5839 3.7800 4.9514 -0.7231 7.6808 -5.1005 -2.5803 3.7800 4.9514 -0.7231 -246.1252 -77.8149 -13.5502 -84.8518 -36.9602 -0.2374 -56.0009 -12.1426 -11.7392 -18.7376 -3706.4838 -1434.4850 -783.4825 79.1847 -49.8720 -26.7646 58.2975 -33.0360 47.4117 -800.0307 -780.6270 -390.7792 -10.7989 7.9923 -22.6381 0 -1014.6570366 4.964E-9 7.692E-5 5.7104569,-3.7920846,-1.9183723,2.8103724,3.6812166,-0.537603 C01 [X(C8H9Br2N1O3S1)] -2.0269735 0.9644624 0.2788799 @ 0.000013074 -0.000011888 -0.000012458 -0.000024688 0.000006449 0.000030922 -0.000108726 -0.000118679 -0.000022898 -0.000023475 0.000052237 -0.000030721 0.000128193 0.000019201 0.000104490 0.000035458 -0.000076452 0.000137805 -0.000167500 -0.000032278 0.000019295 0.000047402 0.000016973 0.000171399 0.000195112 0.000175140 0.000029756 -0.000032723 -0.000033225 -0.000007130 0.000051569 0.000043345 -0.000175655 0.000187598 -0.000100897 0.000033513 -0.000068048 -0.000033918 0.000057365 -0.000086940 -0.000006797 -0.000077520 -0.000174487 0.000071633 -0.000245506 -0.000023878 0.000025359 -0.000017102 -0.000008344 -0.000017120 0.000008378 0.000006956 0.000013870 -0.000012674 0.000006530 0.000006105 -0.000001207 0.000031367 0.000019224 -0.000023023 0.000005079 -0.000007614 0.000000916 0.000008509 0.000000105 0.000013954 0.000015845 0.000010555 0.000008695 -0.000013881 -0.000021327 0.000009405 349.9634999999999 AuxInfo=1/0/N:13,14,10,15,12,8,9,11,1,2,7,5,6,4,3/E:(1,2)(9,10)/CRV:4.3,5.3,13.1,14.1/rA:24BrBrSO1OO1NCCCCC3CCC3HHHHHHHHH/rB:;;;;;;s3s7;s3;s7s9;s1s2s8;s4s7s11;s9;s9;s5s6s10;s8;s10;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000090376 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H9Br2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.9634999999999 0 1 AuxInfo=1/0/N:13,14,10,15,12,8,9,11,1,2,7,5,6,4,3/E:(1,2)(9,10)/CRV:4.3,5.3,13.1,14.1/rA:24BrBrSO1OO1NCCCCC3CCC3HHHHHHHHH/rB:;;;;;;s3s7;s3;s7s9;s1s2s8;s4s7s11;s9;s9;s5s6s10;s8;s10;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32566.inp" -scrdir="/scratch/" chk=000090376-Freq.chk nprocshared=8 mem=31GB #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 000090376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 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 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| 0.000270 0.000098 0.056882 0.017031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.186456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.7095831822 178 398 178 59 59 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 24 24 24 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 0 349.9634999999999 AuxInfo=1/0/N:13,14,10,15,12,8,9,11,1,2,7,5,6,4,3/E:(1,2)(9,10)/CRV:4.3,5.3,13.1,14.1/rA:24BrBrSO1OO1NCCCCC3CCC3HHHHHHHHH/rB:;;;;;;s3s7;s3;s7s9;s1s2s8;s4s7s11;s9;s9;s5s6s10;s8;s10;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291910 0.000000 3.499332 4.697227 0.000000 3.595501 3.753683 4.534914 0.000000 7.071337 7.095803 4.961550 4.859959 0.000000 6.597633 5.597388 4.818350 4.404240 2.329413 0.000000 3.708467 3.566334 2.675327 2.433073 3.665284 2.900293 0.000000 3.054769 2.992009 1.892640 3.389503 4.854278 3.945818 1.488902 0.000000 4.978746 5.622415 1.957556 4.572836 3.147038 3.444742 2.464058 2.681052 0.000000 4.741523 5.023842 2.812575 3.260396 2.393356 2.493989 1.463138 2.549515 1.592774 0.000000 1.986143 2.007107 3.024165 2.620391 5.765471 4.838550 2.118418 1.577524 4.007585 3.473603 0.000000 2.988089 3.015039 3.466816 1.235696 4.632114 3.933169 1.415026 2.158657 3.699927 2.604849 1.578396 0.000000 6.049300 6.060594 2.847789 5.652958 3.493062 3.290009 3.296221 3.292578 1.543294 2.609533 4.826728 4.688478 0.000000 5.766279 6.973916 2.836313 5.413187 3.350453 4.499706 3.728815 4.042327 1.537749 2.583794 5.188107 4.756383 2.555141 0.000000 6.117457 5.776882 4.158237 4.020864 1.402873 1.242890 2.487130 3.665755 2.582128 1.533148 4.599030 3.579619 2.863458 3.418080 0.000000 3.842164 2.943476 2.506017 4.200049 5.244282 3.943046 2.205046 1.098123 3.146240 3.176542 2.269051 2.983216 3.232467 4.625059 3.959029 0.000000 4.766510 5.550089 3.273046 3.043678 2.472518 3.255631 2.105328 3.249796 2.216257 1.106155 3.834786 2.739715 3.497937 2.595298 2.143337 4.070115 0.000000 5.906689 5.365833 3.066543 5.483447 3.905731 2.971825 3.068908 2.921698 2.211196 2.823991 4.447617 4.444370 1.103634 3.525497 2.940864 2.543513 3.879402 0.000000 6.394636 6.622265 2.974425 6.518003 4.456981 4.373512 4.155460 3.835782 2.177527 3.556456 5.395291 5.490958 1.102330 2.811178 3.950319 3.701677 4.347956 1.787478 0.000000 6.977894 6.875859 3.855359 6.120111 2.954622 3.055053 3.898651 4.206773 2.193631 2.935443 5.677171 5.297157 1.107250 2.796890 2.659493 4.153591 3.724344 1.788448 1.786919 0.000000 6.234721 7.554159 3.054482 6.366757 4.286407 5.325720 4.555923 4.572614 2.186614 3.550923 5.808772 5.613207 2.765056 1.104011 4.345696 5.034189 3.670996 3.801853 2.569705 3.067142 0.000000 5.340231 6.991343 2.967127 5.083389 3.792526 5.067194 3.838749 4.206296 2.195956 2.829959 5.069225 4.577723 3.518286 1.103659 3.901467 4.991318 2.441387 4.379760 3.793839 3.836433 1.790630 0.000000 6.666510 7.644615 3.836994 5.783297 2.696939 4.289462 4.200421 4.782620 2.174791 2.827701 5.925768 5.264841 2.844616 1.105375 3.181553 5.302365 2.761607 3.840306 3.240187 2.638710 1.789029 1.792579 0.000000 7.949879 7.692262 5.846549 5.539824 0.995698 2.422013 4.420604 5.618331 4.005249 3.272996 6.530214 5.371718 4.070979 4.231535 1.974696 5.885618 3.426895 4.379559 5.025328 3.344532 5.086881 4.742075 3.474492 0.000000 C8H9Br2NO3S 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 0 349.9634999999999 AuxInfo=1/0/N:13,14,10,15,12,8,9,11,1,2,7,5,6,4,3/E:(1,2)(9,10)/CRV:4.3,5.3,13.1,14.1/rA:24BrBrSO1OO1NCCCCC3CCC3HHHHHHHHH/rB:;;;;;;s3s7;s3;s7s9;s1s2s8;s4s7s11;s9;s9;s5s6s10;s8;s10;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4993289 0.2177920 0.1861493 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= 6105 NPrTT= 29714 LenC2= 5800 LenP2D= 19417. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 2.81D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1014.33311033846 -1013.70156349918 0.631546839286 -1014.29225761765 -0.590694118472 -1014.62752602534 -0.335268407688 -1014.64136007670 -0.013834051365 -1014.65280409918 -0.011444022479 -1014.65615805060 -0.003353951423 -1014.65684985370 -0.000691803099 -1014.65696425360 -0.000114399900 -1014.65697508851 -0.000010834905 -1014.65697728313 -0.000002194620 -1014.65697736035 -0.000000077219 -1014.65697737171 -0.000000011364 -1014.65697737331 -0.000000001598 -1014.65697737336 -0.000000000051 -1014.65697737338 -0.000000000021 -1014.65697737337 0.000000000013 -1014.65697737 17 9.931037624900e+02 -4.595521225356e+03 1.478050902311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890356. IVT= 116430 IEndB= 116430 NGot= 4160749568 MDV= 4033726793 LenX= 4033726793 LenY= 4033694668 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749146 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781370. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.36D-15 1.33D-09 XBig12= 2.48D+02 5.05D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.36D-15 1.33D-09 XBig12= 1.08D+02 2.23D+00. 72 vectors produced by pass 2 Test12= 9.36D-15 1.33D-09 XBig12= 7.78D-01 1.26D-01. 72 vectors produced by pass 3 Test12= 9.36D-15 1.33D-09 XBig12= 4.31D-04 2.14D-03. 59 vectors produced by pass 4 Test12= 9.36D-15 1.33D-09 XBig12= 1.06D-07 3.18D-05. 11 vectors produced by pass 5 Test12= 9.36D-15 1.33D-09 XBig12= 1.06D-11 4.75D-07. 3 vectors produced by pass 6 Test12= 9.36D-15 1.33D-09 XBig12= 2.04D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.236 5.054 150.071 2.824 6.243 117.236 293.464 9.714 294.685 10.848 21.590 227.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1039.400S 2017-06-16T20:54:23.000+02:00 -88.10721 -18.83963 -18.79659 -18.78647 -14.07411 -10.06712 -10.04286 -10.04036 -10.00845 -9.99815 -9.99241 -9.91674 -9.91668 -7.70785 -5.73097 -5.72750 -5.71632 -1.04605 -1.00036 -0.96801 -0.93873 -0.81532 -0.78308 -0.74697 -0.73964 -0.69193 -0.65368 -0.65328 -0.59902 -0.58332 -0.53574 -0.50326 -0.49203 -0.47753 -0.45340 -0.44838 -0.43775 -0.43093 -0.41066 -0.40127 -0.39275 -0.38841 -0.37824 -0.37498 -0.36584 -0.35603 -0.34998 -0.33709 -0.33565 -0.31106 -0.30398 -0.28825 -0.27504 -0.26809 -0.26318 -0.25808 -0.25187 -0.24365 -0.22132 -0.10403 -0.10028 -0.08514 -0.04731 -0.03483 0.00853 0.01206 0.02516 0.03066 0.04153 0.04815 0.05482 0.07097 0.07538 0.07609 0.08383 0.08931 0.09495 0.10764 0.10885 0.12190 0.13481 0.14207 0.14824 0.15496 0.15907 0.17283 0.17821 0.20241 0.20888 0.22146 0.22358 0.23704 0.26985 0.27192 0.28141 0.29099 0.29727 0.30312 0.32409 0.32701 0.33997 0.35614 0.35862 0.36346 0.38093 0.39085 0.39960 0.40496 0.41639 0.42058 0.43158 0.44112 0.44951 0.46268 0.46581 0.47393 0.48524 0.50410 0.51152 0.52459 0.53309 0.56933 0.57865 0.58436 0.61361 0.62150 0.65916 0.67416 0.67955 0.70809 0.74407 0.75462 0.76631 0.79382 0.81898 0.82761 0.82972 0.87176 0.88675 0.90032 0.91875 0.94589 0.97020 1.00389 1.02182 1.05337 1.08441 1.09168 1.10813 1.11757 1.14606 1.19855 1.22822 1.25664 1.31689 1.46056 1.62781 1.64094 1.70817 5.13289 5.15693 5.20503 6.65434 7.12369 7.48208 22.35414 22.38654 22.45036 22.50824 22.55110 22.60657 22.62166 22.63105 31.47497 41.43932 41.50392 41.51865 191.66363 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 Br Br S O O O N C C C C C C C C H H H H H H H H H 0.135487 0.123696 0.261749 -0.150814 -0.413163 -0.190457 -0.124136 -0.359363 -0.166495 -0.068304 -0.622929 0.281928 -0.653637 -0.687724 0.162725 0.339652 0.297267 0.252670 0.244052 0.225412 0.231862 0.243257 0.246989 0.390277 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 Br Br S O O O N C C C C C C C C 0.135487 0.123696 0.261749 -0.150814 -0.022887 -0.190457 -0.124136 -0.019711 -0.166495 0.228964 -0.622929 0.281928 0.068497 0.034384 0.162725 0.00000 1.98909106e+00 7.49901806e-01 -7.72664824e-01 1.85236481e+02 5.05355897e+00 1.50071447e+02 2.82432416e+00 6.24297076e+00 1.17235531e+02 -12.2938 -2.3366 -0.0017 -0.0013 -0.0005 7.2375 29.4288 45.6355 56.2866 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 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 29.3061 45.6012 56.2700 87.8379 108.6681 111.4821 130.1924 148.3328 168.1911 210.5363 223.0236 232.1784 243.8153 282.7682 286.1939 299.0681 341.5544 360.5215 405.9698 453.9826 490.6564 522.9106 549.8884 587.9323 620.0450 632.0646 684.1200 692.8980 752.5807 798.0940 825.0939 843.4889 904.0790 940.8990 946.0578 976.6800 993.3057 1009.0035 1042.9462 1071.7087 1126.1749 1164.5204 1196.6380 1201.0133 1211.7148 1249.1892 1280.4767 1287.2248 1357.4526 1388.3701 1406.4650 1458.5970 1462.5311 1478.8866 1479.2031 1681.9282 1749.7126 2982.0018 2989.4102 3026.3046 3075.4379 3087.3599 3096.6867 3103.4244 3106.8300 3515.8207 9.0719 6.3971 8.8355 11.0386 10.8818 9.6970 12.4864 13.5213 9.1071 4.7887 5.2644 2.4050 1.2795 2.7279 1.4055 7.4469 4.0502 3.6680 4.7984 5.6676 5.8447 3.5565 6.8480 3.5998 1.8981 4.5520 5.2589 4.5102 9.3706 6.9397 4.3712 5.4155 5.9788 2.3406 1.6759 4.3647 5.6122 1.3506 2.7340 3.1397 1.7836 2.2220 1.9864 1.8363 1.2313 1.7211 1.8268 5.0434 1.4902 1.1933 1.1931 1.0490 1.0464 1.0484 1.0500 9.1870 12.8000 1.0385 1.0357 1.0843 1.0964 1.0993 1.1009 1.0900 1.0997 1.0643 0.0046 0.0078 0.0165 0.0502 0.0757 0.0710 0.1247 0.1753 0.1518 0.1251 0.1543 0.0764 0.0448 0.1285 0.0678 0.3924 0.2784 0.2809 0.4659 0.6882 0.8290 0.5730 1.2200 0.7331 0.4299 1.0715 1.4501 1.2758 3.1270 2.6043 1.7533 2.2701 2.8792 1.2208 0.8837 2.4531 3.2625 0.8102 1.7522 2.1247 1.3328 1.7753 1.6759 1.5606 1.0651 1.5824 1.7648 4.9236 1.6179 1.3552 1.3905 1.3149 1.3187 1.3509 1.3536 15.3123 23.0884 5.4411 5.4534 5.8510 6.1097 6.1737 6.2198 6.1853 6.2543 7.7511 0.3813 0.6314 0.9959 1.0239 1.6102 0.8097 0.7598 0.7625 1.4397 0.4880 1.1880 0.6199 0.2858 0.1710 0.0776 0.6437 0.1120 2.1792 18.1384 11.8401 16.0807 28.5005 70.9559 77.0679 80.9845 13.7794 17.0924 39.9579 21.7468 40.1911 10.4163 5.5577 12.8705 0.1328 2.5818 19.3649 11.6242 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