Gaussian 09 GINC-KIMIK2031 CBGUSER 000247099 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.08289999999994 0 1 AuxInfo=1/0/N:9,6,7,8,1,5,4,3,2/CRV:3.3,4.3,7.1,8.1/rA:13BrSS1O1NCC3C3CHHHH/rB:;;;;s1s2;s4s5s6;s2s3s5;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20118.inp" -scrdir="/scratch/" chk=000247099.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247099 1 2 3 4 5 6 7 8 9 10 11 12 13 79 32 32 16 14 12 12 12 12 1 1 1 1 78.9183361 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 5 5 5 6 6 9 9 9 6 6 8 8 7 7 8 9 7 10 11 12 13 1.9429 1.8173 1.7833 1.6096 1.2019 1.4395 1.3835 1.483 1.5185 1.1184 1.1056 1.1068 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 8 1 1 1 2 2 7 4 4 5 2 2 3 5 5 5 11 11 12 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 8 9 9 2 7 10 7 10 10 5 6 6 3 5 5 11 12 13 12 13 13 94.7406 118.5073 120.0721 121.42 113.274 108.6475 106.9987 106.6729 110.1727 111.1174 122.0611 127.0966 110.8401 123.3583 108.9037 127.7287 110.5633 110.0085 110.6643 108.6154 108.3226 108.6051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 8 8 9 9 7 7 9 9 7 7 7 8 8 8 1 1 2 2 10 10 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 1 7 10 3 5 4 6 4 6 2 3 2 3 11 12 13 11 12 13 4 5 4 5 4 5 -114.2293 5.2539 125.9645 177.5889 -3.4441 -175.8007 3.6927 3.9157 -176.5909 0.4127 179.3218 -179.2997 -0.3906 119.238 -0.7251 -120.7397 -61.054 178.9829 58.9682 -63.8689 116.6694 173.6928 -5.7689 53.5888 -125.8729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 70 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 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= 2415 NPrTT= 11359 LenC2= 2297 LenP2D= 7853. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 3.32D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.00593 0.01027 0.01439 0.02996 0.04080 0.05757 0.07394 0.07639 0.08611 0.11329 0.15567 0.15965 0.16068 0.16231 0.16448 0.19660 0.24138 0.24656 0.24980 0.25026 0.26303 0.26977 0.30524 0.31870 0.32933 0.33076 0.33097 0.34983 0.36817 0.43962 0.47204 0.91588 RFO step: Lambda=-2.24182411D-06. 1 2 3 0.00148597 0.00000237 0.00000000 0.00000287 0.00000185 0.00000185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.85126 3.52488 3.47815 3.16544 2.36350 2.68214 2.64058 2.79093 2.89712 2.07382 2.08287 2.08033 2.08280 1.59740 2.06935 2.09551 2.11747 1.97195 1.89077 1.82393 1.87705 1.95089 1.94959 2.16660 2.17606 1.94050 2.15038 1.91997 2.21265 1.91629 1.87407 1.91904 1.92838 1.89823 1.92789 -1.92067 0.16505 2.31103 3.06060 -0.10015 -3.01537 0.13421 0.08234 -3.05126 -0.00201 3.11958 -3.09915 0.02244 2.09592 -0.00127 -2.09944 -1.09079 3.09521 0.99704 -1.19228 1.94128 2.95417 -0.19546 0.80739 -2.34224 0.00031 0.00005 0.00038 0.00056 0.00044 0.00003 0.00012 -0.00025 0.00026 -0.00015 -0.00002 -0.00001 -0.00003 -0.00007 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00005 0.00007 0.00001 -0.00005 0.00006 -0.00003 -0.00004 0.00005 0.00000 -0.00005 -0.00004 -0.00009 -0.00002 0.00007 0.00003 0.00005 0.00003 0.00007 0.00006 0.00014 -0.00010 -0.00008 -0.00005 -0.00007 -0.00005 0.00010 -0.00015 0.00010 -0.00015 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00004 -0.00002 -0.00004 -0.00004 -0.00007 0.00007 0.00122 0.00066 0.00146 0.00067 -0.00082 -0.00028 0.00002 0.00007 -0.00006 -0.00004 0.00000 -0.00005 -0.00054 0.00002 -0.00001 0.00001 -0.00005 0.00052 -0.00024 -0.00039 0.00008 0.00010 0.00036 -0.00080 0.00044 -0.00004 0.00017 -0.00025 -0.00019 -0.00017 -0.00030 0.00034 -0.00010 0.00041 0.00162 0.00198 0.00189 0.00208 -0.00295 -0.00250 -0.00162 -0.00198 -0.00111 0.00326 -0.00198 0.00274 -0.00250 0.00025 0.00005 -0.00018 0.00078 0.00058 0.00035 0.00016 -0.00072 0.00014 -0.00074 0.00024 -0.00064 0.00179 -0.00086 0.00074 -0.00021 0.00005 0.00043 0.00048 -0.00049 0.00035 -0.00039 -0.00005 -0.00004 -0.00005 -0.00011 -0.00005 0.00003 -0.00001 0.00013 -0.00087 -0.00058 0.00046 0.00054 0.00025 0.00000 0.00048 -0.00049 0.00014 -0.00015 0.00001 0.00000 -0.00037 0.00001 0.00010 0.00024 0.00001 0.00193 0.00123 0.00221 0.00008 -0.00043 0.00115 0.00148 0.00039 0.00071 -0.00058 -0.00111 0.00019 -0.00034 -0.00051 -0.00041 -0.00021 -0.00129 -0.00119 -0.00100 -0.00146 -0.00180 -0.00139 -0.00172 -0.00254 -0.00287 0.00186 0.00036 0.00140 0.00125 0.00072 -0.00039 0.00020 -0.00047 0.00042 -0.00044 -0.00008 -0.00004 -0.00010 -0.00065 -0.00002 0.00002 0.00000 0.00009 -0.00035 -0.00082 0.00007 0.00062 0.00036 0.00036 -0.00032 -0.00005 0.00010 0.00002 -0.00023 -0.00019 -0.00054 -0.00028 0.00044 0.00013 0.00043 0.00354 0.00321 0.00410 0.00216 -0.00337 -0.00135 -0.00014 -0.00160 -0.00039 0.00268 -0.00309 0.00293 -0.00284 -0.00026 -0.00036 -0.00039 -0.00052 -0.00061 -0.00065 -0.00130 -0.00251 -0.00125 -0.00245 -0.00230 -0.00351 3.85312 3.52524 3.47956 3.16669 2.36422 2.68175 2.64078 2.79046 2.89754 2.07338 2.08279 2.08029 2.08270 1.59675 2.06932 2.09553 2.11747 1.97203 1.89042 1.82311 1.87712 1.95151 1.94995 2.16696 2.17574 1.94045 2.15048 1.91999 2.21242 1.91610 1.87353 1.91876 1.92882 1.89836 1.92832 -1.91712 0.16825 2.31513 3.06275 -0.10352 -3.01672 0.13407 0.08075 -3.05166 0.00066 3.11648 -3.09622 0.01960 2.09566 -0.00162 -2.09983 -1.09131 3.09459 0.99639 -1.19358 1.93877 2.95292 -0.19791 0.80509 -2.34575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000563 0.000136 0.005773 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.982728e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 5 5 5 6 6 9 9 9 6 6 8 8 7 7 8 9 7 10 11 12 13 2.038 1.8653 1.8406 1.6751 1.2507 1.4193 1.3973 1.4769 1.5331 1.0974 1.1022 1.1009 1.1022 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 6 7 7 8 1 1 1 2 2 7 4 4 5 2 2 3 5 5 5 11 11 12 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 8 9 9 2 7 10 7 10 10 5 6 6 3 5 5 11 12 13 12 13 13 91.5242 118.5648 120.064 121.3221 112.9843 108.3333 104.5033 107.5473 111.7779 111.7033 124.1371 124.6789 111.1822 123.2079 110.0063 126.7756 109.7951 107.3763 109.953 110.4882 108.7603 110.4602 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 8 8 8 6 6 8 8 9 9 7 7 9 9 7 7 7 8 8 8 1 1 2 2 10 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 1 7 10 3 5 4 6 4 6 2 3 2 3 11 12 13 11 12 13 4 5 4 5 4 -110.046 9.4566 132.4121 175.3592 -5.7379 -172.7679 7.6896 4.718 -174.8246 -0.1153 178.7386 -177.5682 1.2857 120.0871 -0.0727 -120.289 -62.4978 177.3424 57.1261 -68.3124 111.2272 169.2614 -11.199 46.2601 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 222.08289999999994 AuxInfo=1/0/N:9,6,7,8,1,5,4,3,2/CRV:3.3,4.3,7.1,8.1/rA:13BrSS1O1NCC3C3CHHHH/rB:;;;;s1s2;s4s5s6;s2s3s5;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;; 0.000000 3.141311 0.000000 5.514088 2.987921 0.000000 3.310600 3.861579 4.992055 0.000000 3.801953 2.587069 2.688866 2.313833 0.000000 1.942946 1.817277 4.230475 2.439706 2.435864 0.000000 2.822690 2.681747 3.972063 1.201936 1.439541 1.518492 0.000000 4.051373 1.783329 1.609568 3.532925 1.383481 2.649232 2.426384 0.000000 5.019150 4.024220 3.141511 2.834123 1.482958 3.835487 2.531970 2.500451 0.000000 2.509272 2.440315 4.999050 2.797066 3.235080 1.118412 2.186411 3.460664 4.565315 0.000000 5.332948 4.440980 3.111916 3.604256 2.138536 4.435091 3.256542 2.829061 1.105617 5.314780 0.000000 5.107634 4.696638 4.232365 2.388002 2.132475 4.080986 2.591229 3.406194 1.106825 4.701424 1.796862 0.000000 5.898082 4.428420 3.079838 3.585155 2.139694 4.475677 3.266510 2.816918 1.105478 5.063888 1.792465 1.796632 0.000000 1.4943929 0.5347548 0.4306137 -10.02582 -10.01607 -9.95652 -7.74258 -7.68181 -5.76551 -5.76012 -5.75189 -5.70423 -5.69922 -5.69179 -1.04056 -0.93979 -0.82498 -0.77485 -0.74073 -0.67569 -0.64912 -0.59516 -0.53289 -0.47860 -0.46178 -0.44886 -0.42286 -0.41563 -0.38348 -0.37827 -0.37158 -0.35840 -0.34917 -0.28422 -0.27359 -0.26396 -0.25810 -0.23860 -0.21744 -0.12420 -0.07115 -0.04183 -0.02635 0.00735 0.03160 0.04524 0.05617 0.06288 0.09450 0.10807 0.11240 0.13023 0.15021 0.16229 0.19108 0.20522 0.22139 0.24260 0.27208 0.27833 0.29476 0.29793 0.32182 0.33357 0.34371 0.36258 0.37533 0.40017 0.41412 0.43543 0.46016 0.46887 0.51115 0.51798 0.53766 0.54610 0.56842 0.57756 0.60734 0.61911 0.67073 0.74369 0.75130 0.76712 0.82112 0.82764 0.87268 0.91867 0.93345 0.98988 1.04376 1.08593 1.12886 1.14057 1.32441 1.60744 5.07173 5.08244 5.09756 5.14137 5.18089 5.19168 6.51696 7.36329 7.47743 22.34901 22.40050 22.51670 22.53990 31.42364 41.49461 191.53452 191.74594 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 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 -88.13887 -88.07729 -18.79993 -14.09495 -10.06016 -10.02582 -10.01607 -9.95652 -7.74258 -7.68181 -5.76551 -5.76012 -5.75189 -5.70423 -5.69922 -5.69179 -1.04056 -0.93979 -0.82498 -0.77485 -0.74073 -0.67569 -0.64912 -0.59516 -0.53289 -0.47860 -0.46178 -0.44886 -0.42286 -0.41563 -0.38348 -0.37827 -0.37158 -0.35840 -0.34917 -0.28422 -0.27359 -0.26396 -0.25810 -0.23860 -0.21744 -0.12420 -0.07115 -0.04183 -0.02635 0.00735 0.03160 0.04524 0.05617 0.06288 0.09450 0.10807 0.11240 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-0.00449 -0.17435 0.02686 0.03550 0.00419 -0.00017 0.01130 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21749 0.76956 1.16166 1.35892 1.12613 0.33318 0.52435 0.30992 0.02488 0.01965 0.01967 0.74111 1.22724 0.97881 1.00664 1.09778 0.83726 1.78870 1.79779 1.80897 0.21195 0.21016 0.20868 0.58178 0.70277 0.84131 0.20802 0.51107 0.81881 0.74103 1.22737 0.97732 1.00887 1.07581 0.85618 1.79213 1.80908 1.79629 0.21290 0.20904 0.21213 0.60766 0.83899 0.65824 0.25316 0.84364 0.67053 1.13247 0.85917 0.97916 0.83250 1.24821 1.13747 1.01772 0.35544 0.23388 0.34028 1.15926 0.83101 0.83359 0.66329 0.97863 0.97297 1.11807 0.06318 0.06541 0.39294 1.17437 0.81401 0.70566 0.96576 0.86144 0.86073 0.89281 0.18863 0.12946 0.32644 1.17450 0.81407 0.79520 0.15783 0.84062 0.90742 0.75876 0.03531 0.01296 0.12925 1.17444 0.81414 0.78664 0.60209 0.96212 0.84755 0.78867 0.07392 0.23336 0.28153 1.17425 0.81441 0.73403 0.70918 0.92506 0.80496 0.95783 0.16829 0.11115 0.20889 0.49290 0.13318 0.50521 0.23094 0.50165 0.23091 0.50519 0.23303 0.1342 1.1181 -0.7200 1.3367 -82.6218 -78.6806 -73.6428 9.0174 1.5132 2.2138 -4.3068 -0.3655 4.6723 9.0174 1.5132 2.2138 -1.8146 90.6113 -18.2803 12.6823 28.7620 -6.1636 -3.8325 27.6551 -3.4662 -1.1860 -1682.6017 -840.4213 -206.9984 -17.0064 32.8177 -18.9626 13.9802 50.5390 4.2364 -424.9087 -286.8038 -174.5107 0.4325 15.7048 -5.4630 0 0 0 0 0 0 0 0 0 0 0 0 0 222.08289999999994 AuxInfo=1/0/N:9,6,7,8,1,5,4,3,2/CRV:3.3,4.3,7.1,8.1/rA:13BrSS1O1NCC3C3CHHHH/rB:;;;;s1s2;s4s5s6;s2s3s5;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;; 0.000000 3.255997 0.000000 5.576131 3.093644 0.000000 3.414290 3.961693 5.099379 0.000000 3.816783 2.664585 2.749738 2.360322 0.000000 2.038000 1.865287 4.305008 2.469133 2.436668 0.000000 2.910217 2.748451 4.022136 1.250711 1.419325 1.533090 0.000000 4.076308 1.840560 1.675081 3.588717 1.397337 2.655107 2.421498 0.000000 5.007928 4.093153 3.169088 2.872931 1.476897 3.831195 2.509175 2.505878 0.000000 2.545190 2.490488 5.134463 2.769972 3.268607 1.097418 2.190669 3.513114 4.593510 0.000000 5.265748 4.505196 3.122407 3.646508 2.121003 4.410906 3.228232 2.827688 1.102208 5.312233 0.000000 5.060945 4.726776 4.250103 2.367402 2.089074 4.028859 2.522969 3.383134 1.100861 4.663680 1.810015 0.000000 5.896711 4.462928 3.067182 3.607420 2.122962 4.465914 3.231142 2.794473 1.102170 5.113197 1.791937 1.809677 0.000000 1.3910909 0.5183438 0.4225570 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= 113 113 113 113 113 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2415 NPrTT= 11359 LenC2= 2285 LenP2D= 7801. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 3.80D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 113 113 113 113 113 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -1093.63426793509 -1093.41651243123 0.217755503857 -1093.74732584514 -0.330813413907 -1093.75708131204 -0.009755466906 -1093.78020785632 -0.023126544276 -1093.78195620162 -0.001748345306 -1093.78202827028 -0.000072068656 -1093.78206973025 -0.000041459970 -1093.78207161963 -0.000001889381 -1093.78207237031 -0.000000750676 -1093.78207238980 -0.000000019498 -1093.78207239940 -0.000000009592 -1093.78207240035 -0.000000000950 -1093.78207240046 -0.000000000108 -1093.78207240045 0.000000000000 -1093.78207240 15 1.082098399582e+03 -3.738467181055e+03 9.841772290723e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23243656. IVT= 59631 IEndB= 59631 NGot= 939524096 MDV= 917216681 LenX= 917216681 LenY= 917203015 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.28085940e-02 4.39910295e-01 -2.83284314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 16 8 7 6 6 6 6 1 1 1 1 -0.020603629 -0.005618615 0.018704125 0.001725353 -0.036951452 -0.008861244 0.052587992 -0.009533272 0.008636620 -0.042482257 0.059273722 -0.003371032 -0.005508340 0.016666764 0.003214926 -0.003306483 0.005490348 -0.025871425 0.049003751 -0.038767721 0.001927918 -0.032912509 0.015191900 -0.003573127 0.000500610 0.003432504 0.000577283 0.004580337 0.002529494 0.011093481 -0.000599445 -0.002384678 -0.001738275 -0.001893089 -0.006523765 -0.001334857 -0.001092291 -0.002805229 0.000595607 0.059273722 0.020881953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.79505579354 -1093.79508716960 -0.000031376062 -1093.79507825159 0.000008918010 -1093.79509094542 -0.000012693830 -1093.79509148438 -0.000000538963 -1093.79509156109 -0.000000076705 -1093.79509156585 -0.000000004766 -1093.79509156697 -0.000000001119 -1093.79509156708 -0.000000000110 -1093.79509156709 -0.000000000011 -1093.79509156708 0.000000000008 -1093.79509157 11 1.081548323990e+03 -3.716610763592e+03 9.735346648277e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23243656. IVT= 59631 IEndB= 59631 NGot= 939524096 MDV= 917216681 LenX= 917216681 LenY= 917203015 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= 6670 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 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 -88.148745 -88.086489 -18.800394 -14.105935 -10.063703 -10.038341 -10.022207 -9.958967 -7.749824 -7.688296 -5.772686 -5.768169 -5.759362 -5.711324 -5.705973 -5.698381 -1.016054 -0.938121 -0.808983 -0.762855 -0.732106 -0.681353 -0.647212 -0.600973 -0.528633 -0.473379 -0.459445 -0.448917 -0.420059 -0.410025 -0.386692 -0.377005 -0.365971 -0.355508 -0.350597 -0.278487 -0.270856 -0.262024 -0.261744 -0.241822 -0.220762 -0.140277 -0.088398 -0.061168 -0.037445 -0.010544 0.032388 0.042587 0.051510 0.055349 0.078362 0.102917 0.107953 0.133670 0.148345 0.157798 0.177252 0.200415 0.217696 0.237352 0.271341 0.274714 0.291793 0.299850 0.317851 0.331243 0.344951 0.365266 0.377662 0.401090 0.418683 0.435231 0.454191 0.469427 0.476698 0.503733 0.535534 0.542525 0.563804 0.575083 0.602576 0.618452 0.661274 0.736029 0.747528 0.768359 0.809321 0.817664 0.871458 0.906587 0.931851 0.982992 1.044319 1.084775 1.118217 1.134692 1.318557 1.611522 5.062579 5.072482 5.091310 5.126830 5.155399 5.173646 6.241916 7.318782 7.435838 22.330515 22.383118 22.513839 22.526813 31.412088 41.492186 191.508858 191.693112 121.095868 121.096047 29.116859 22.045330 15.957045 15.957838 15.957304 15.957123 18.392504 18.391433 17.453820 17.459559 17.472806 17.450574 17.462071 17.470805 2.458593 2.116717 1.461980 1.674201 1.406864 1.813979 2.030742 1.819068 1.532171 1.195113 1.833546 1.467891 1.378717 1.874771 1.480906 1.828654 1.575737 1.789703 1.610468 1.432980 0.920015 1.872730 1.707598 1.819778 1.934252 1.807470 1.850096 2.162238 2.133779 2.316264 0.478325 0.772416 1.300405 0.761913 2.131789 1.456139 1.422784 1.197828 0.930573 1.432559 1.933247 1.544743 1.480453 1.504909 2.051472 1.580620 2.233721 1.934780 1.753862 1.486637 1.995770 1.432432 1.900673 1.769851 1.478540 1.438668 2.761808 2.260207 1.756120 2.910607 2.502528 2.563391 2.648486 2.542892 2.259806 2.305108 2.476127 2.738707 2.716672 2.878493 2.910106 2.846540 2.984590 2.975939 2.969674 2.781387 2.537788 2.656856 2.768096 2.726512 3.900850 5.141151 13.772198 13.856587 13.852097 13.860963 13.881906 13.897078 4.134699 28.760746 29.775273 57.396566 57.399002 57.389927 57.385383 80.074081 105.844474 495.072264 495.273167 1.081548323990D+03 PT421.700S 2018-01-28T22:39:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br S S O N C C C C H H H H 0.134602 0.421149 0.209626 -0.136295 -0.078355 -0.919305 0.374082 -0.564461 -0.608045 0.373927 0.263855 0.267439 0.261782 0.00000 -10.03834 -10.02221 -9.95897 -7.74982 -7.68830 -5.77269 -5.76817 -5.75936 -5.71132 -5.70597 -5.69838 -1.01605 -0.93812 -0.80898 -0.76286 -0.73211 -0.68135 -0.64721 -0.60097 -0.52863 -0.47338 -0.45944 -0.44892 -0.42006 -0.41003 -0.38669 -0.37700 -0.36597 -0.35551 -0.35060 -0.27849 -0.27086 -0.26202 -0.26174 -0.24182 -0.22076 -0.14028 -0.08840 -0.06117 -0.03745 -0.01054 0.03239 0.04259 0.05151 0.05535 0.07836 0.10292 0.10795 0.13367 0.14835 0.15780 0.17725 0.20041 0.21770 0.23735 0.27134 0.27471 0.29179 0.29985 0.31785 0.33124 0.34495 0.36527 0.37766 0.40109 0.41868 0.43523 0.45419 0.46943 0.47670 0.50373 0.53553 0.54252 0.56380 0.57508 0.60258 0.61845 0.66127 0.73603 0.74753 0.76836 0.80932 0.81766 0.87146 0.90659 0.93185 0.98299 1.04432 1.08477 1.11822 1.13469 1.31856 1.61152 5.06258 5.07248 5.09131 5.12683 5.15540 5.17365 6.24192 7.31878 7.43584 22.33051 22.38312 22.51384 22.52681 31.41209 41.49219 191.50886 191.69311 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 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 -88.14875 -88.08649 -18.80039 -14.10594 -10.06370 -10.03834 -10.02221 -9.95897 -7.74982 -7.68830 -5.77269 -5.76817 -5.75936 -5.71132 -5.70597 -5.69838 -1.01605 -0.93812 -0.80898 -0.76286 -0.73211 -0.68135 -0.64721 -0.60097 -0.52863 -0.47338 -0.45944 -0.44892 -0.42006 -0.41003 -0.38669 -0.37700 -0.36597 -0.35551 -0.35060 -0.27849 -0.27086 -0.26202 -0.26174 -0.24182 -0.22076 -0.14028 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0.22582 -0.03476 0.00921 0.00314 -0.01628 0.01895 0.01273 0.00110 0.01905 0.02484 0.00226 0.00976 0.00106 0.01955 -0.00629 0.00663 -0.00117 0.00497 0.00024 0.00003 -0.00003 -0.00005 -0.00064 -0.00002 0.00007 0.00029 0.00393 0.00050 -0.00040 0.00002 0.00011 0.00031 -0.00013 -0.00039 -0.00010 -0.00562 -0.00600 -0.00168 -0.00045 0.00023 0.00242 0.00157 -0.00029 0.03652 -0.04261 -0.03465 0.03785 -0.03539 0.07283 0.10392 -0.00853 0.07794 -0.04953 0.04603 -0.00061 0.00200 -0.04938 0.05803 -0.02533 -0.00201 -0.01524 -0.10040 0.03462 0.15135 0.07308 0.27038 0.28693 -0.08295 -0.09534 -0.07750 -0.89377 -0.87378 -0.43734 1.75397 -0.27666 0.32697 -0.34588 -0.52418 0.22538 0.33036 -0.11745 0.00405 0.06982 0.22576 -0.09736 0.32942 0.77331 -0.28420 -0.09361 -0.37537 0.04468 -0.21810 0.03542 0.49397 0.09379 0.17270 0.11128 -0.06091 -0.06323 -0.52248 0.00904 -0.03477 0.16666 -0.05473 -0.16121 -0.75729 0.05339 -1.60522 -0.14583 0.47584 -0.04191 -1.91191 0.79978 -0.08732 -0.59245 0.33514 0.05764 -0.03621 -0.00486 0.05086 0.00642 -0.00826 0.00395 -0.09075 0.00904 0.04681 -0.02397 -0.00107 -0.15853 0.07656 0.03649 0.00375 -0.00030 0.01019 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21927 0.76749 1.17537 1.35409 1.09968 0.37349 0.53772 0.31696 0.02438 0.02157 0.02074 0.74114 1.22719 0.97953 1.00631 1.10449 0.85269 1.78830 1.79670 1.80832 0.21217 0.21058 0.20898 0.57283 0.68450 0.82984 0.25234 0.52330 0.81803 0.74107 1.22732 0.97797 1.00860 1.08216 0.86769 1.79010 1.80908 1.79611 0.21300 0.20925 0.21235 0.58396 0.83577 0.65187 0.28085 0.86662 0.68310 1.13257 0.85910 0.98251 0.85771 1.22512 1.12041 1.01723 0.36516 0.26047 0.35469 1.15926 0.83101 0.83552 0.65777 0.98419 0.97645 1.10937 0.05457 0.05832 0.38118 1.17452 0.81398 0.71302 0.95478 0.85275 0.83707 0.86075 0.20292 0.12373 0.30864 1.17455 0.81412 0.79542 0.17886 0.83378 0.89359 0.75213 0.03322 0.01206 0.14045 1.17460 0.81415 0.77967 0.64237 0.92961 0.82022 0.76598 0.09411 0.20810 0.28053 1.17425 0.81438 0.73704 0.70801 0.93172 0.80068 0.96042 0.16321 0.10465 0.20456 0.50063 0.12960 0.50601 0.22802 0.50370 0.22911 0.50600 0.23088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br S S O N C C C C H H H H 0.089245 0.382765 0.163132 -0.174965 -0.047642 -0.842158 0.371821 -0.509334 -0.598920 0.369774 0.265974 0.267186 0.263122 0.00000 2.12602152e-01 3.64332089e-01 -2.92740441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5404 0.9260 -0.7441 1.3051 -83.0816 -78.8033 -74.2266 8.9504 1.6064 2.8739 -4.3777 -0.0995 4.4772 8.9504 1.6064 2.8739 -2.8353 88.2305 -17.8197 12.0976 28.7406 -6.8833 -5.0014 27.4432 -3.7324 -2.0475 -1711.3026 -858.0589 -241.6299 -12.9284 42.2214 -13.2576 19.1121 54.5583 5.1918 -434.7209 -296.8087 -183.3417 2.4615 16.8441 -2.3448 0 -1093.7950916 3.64E-9 2.108E-4 -3.254744,-0.0739488,3.3286928,6.6544066,1.1943205,2.1366785 C01 [X(C4H4Br1N1O1S2)] 0.2126022 0.3643321 -0.2927404 @ -0.000231206 -0.000027875 0.000215163 -0.000196681 -0.000296876 -0.000276546 0.000584500 -0.000041337 -0.000059957 -0.000275821 0.000351174 0.000035841 0.000115997 0.000309812 -0.000030384 0.000179522 -0.000194123 -0.000392721 0.000297061 -0.000023834 -0.000082188 -0.000374725 0.000126547 0.000491195 -0.000023163 -0.000096825 -0.000044651 -0.000006661 0.000026669 0.000177138 -0.000008435 -0.000045383 -0.000022386 -0.000038329 -0.000049140 -0.000029123 -0.000022057 -0.000038810 0.000018620 222.08289999999994 AuxInfo=1/0/N:9,6,7,8,1,5,4,3,2/CRV:3.3,4.3,7.1,8.1/rA:13BrSS1O1NCC3C3CHHHH/rB:;;;;s1s2;s4s5s6;s2s3s5;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000247099 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H4BrNOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.08289999999994 0 1 AuxInfo=1/0/N:9,6,7,8,1,5,4,3,2/CRV:3.3,4.3,7.1,8.1/rA:13BrSS1O1NCC3C3CHHHH/rB:;;;;s1s2;s4s5s6;s2s3s5;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20531.inp" -scrdir="/scratch/" chk=000247099-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247099 1 2 3 4 5 6 7 8 9 10 11 12 13 79 32 32 16 14 12 12 12 12 1 1 1 1 78.9183361 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000630 0.000220 0.015905 0.005180 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.885181e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.7326546475 115 251 115 41 41 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 222.08289999999994 AuxInfo=1/0/N:9,6,7,8,1,5,4,3,2/CRV:3.3,4.3,7.1,8.1/rA:13BrSS1O1NCC3C3CHHHH/rB:;;;;s1s2;s4s5s6;s2s3s5;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;; 0.000000 3.255997 0.000000 5.576131 3.093644 0.000000 3.414290 3.961694 5.099380 0.000000 3.816782 2.664585 2.749739 2.360322 0.000000 2.038000 1.865287 4.305009 2.469133 2.436668 0.000000 2.910216 2.748451 4.022137 1.250712 1.419325 1.533090 0.000000 4.076308 1.840560 1.675081 3.588718 1.397338 2.655108 2.421499 0.000000 5.007927 4.093153 3.169088 2.872931 1.476897 3.831195 2.509175 2.505878 0.000000 2.545189 2.490488 5.134463 2.769972 3.268606 1.097418 2.190668 3.513114 4.593509 0.000000 5.265747 4.505196 3.122408 3.646508 2.121002 4.410906 3.228231 2.827688 1.102207 5.312232 0.000000 5.060945 4.726776 4.250104 2.367403 2.089074 4.028860 2.522970 3.383135 1.100861 4.663680 1.810015 0.000000 5.896711 4.462929 3.067182 3.607420 2.122962 4.465915 3.231142 2.794473 1.102170 5.113196 1.791937 1.809677 0.000000 C4H4BrNOS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 222.08289999999994 AuxInfo=1/0/N:9,6,7,8,1,5,4,3,2/CRV:3.3,4.3,7.1,8.1/rA:13BrSS1O1NCC3C3CHHHH/rB:;;;;s1s2;s4s5s6;s2s3s5;s5;s6;s9;s9;s9;/rC:;;;;;;;;;;;;; 1.3910908 0.5183438 0.4225571 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= 2415 NPrTT= 11359 LenC2= 2285 LenP2D= 7801. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 3.80D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 113 113 113 113 113 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -1093.63556916301 -1093.13336175241 0.502207410597 -1093.50711897437 -0.373757221955 -1093.78696864212 -0.279849667748 -1093.77841432866 0.008554313453 -1093.78984361402 -0.011429285360 -1093.79505312729 -0.005209513267 -1093.79507420251 -0.000021075222 -1093.79509026606 -0.000016063544 -1093.79509158039 -0.000001314331 -1093.79509172865 -0.000000148265 -1093.79509174565 -0.000000016999 -1093.79509175058 -0.000000004925 -1093.79509175089 -0.000000000314 -1093.79509175093 -0.000000000042 -1093.79509175093 0.000000000004 -1093.79509175 16 1.081548304943e+03 -3.716610836684e+03 9.735347853420e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=23243840. IVT= 59815 IEndB= 59815 NGot= 939524096 MDV= 917216497 LenX= 917216497 LenY= 917202831 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523847 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=23222904. 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 7.22D-15 2.38D-09 XBig12= 6.18D+02 1.99D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 7.22D-15 2.38D-09 XBig12= 1.75D+02 2.83D+00. 39 vectors produced by pass 2 Test12= 7.22D-15 2.38D-09 XBig12= 3.31D+00 2.43D-01. 39 vectors produced by pass 3 Test12= 7.22D-15 2.38D-09 XBig12= 3.76D-03 8.93D-03. 36 vectors produced by pass 4 Test12= 7.22D-15 2.38D-09 XBig12= 2.12D-06 1.82D-04. 8 vectors produced by pass 5 Test12= 7.22D-15 2.38D-09 XBig12= 3.62D-10 2.47D-06. 3 vectors produced by pass 6 Test12= 7.22D-15 2.38D-09 XBig12= 7.18D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 203 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.540 14.693 96.524 8.768 0.993 62.715 383.220 82.584 212.640 46.570 15.461 119.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT305.200S 2018-01-28T22:40:41.000+01:00 -88.14874 -88.08648 -18.80039 -14.10594 -10.06370 -10.03834 -10.02221 -9.95897 -7.74982 -7.68828 -5.77269 -5.76817 -5.75936 -5.71131 -5.70596 -5.69837 -1.01605 -0.93812 -0.80898 -0.76285 -0.73211 -0.68135 -0.64721 -0.60097 -0.52863 -0.47338 -0.45944 -0.44892 -0.42006 -0.41002 -0.38669 -0.37700 -0.36597 -0.35551 -0.35060 -0.27849 -0.27087 -0.26203 -0.26174 -0.24182 -0.22075 -0.14028 -0.08840 -0.06117 -0.03745 -0.01055 0.03237 0.04259 0.05149 0.05537 0.07836 0.10292 0.10794 0.13363 0.14834 0.15779 0.17726 0.20040 0.21768 0.23734 0.27134 0.27463 0.29179 0.29981 0.31786 0.33125 0.34493 0.36523 0.37769 0.40111 0.41869 0.43527 0.45419 0.46941 0.47671 0.50374 0.53556 0.54254 0.56385 0.57507 0.60258 0.61846 0.66129 0.73600 0.74754 0.76838 0.80932 0.81767 0.87145 0.90659 0.93182 0.98293 1.04432 1.08476 1.11821 1.13467 1.31855 1.61152 5.06258 5.07247 5.09133 5.12683 5.15539 5.17364 6.24187 7.31879 7.43583 22.33052 22.38312 22.51384 22.52681 31.41208 41.49219 191.50886 191.69312 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br S S O N C C C C H H H H 0.089280 0.382844 0.163085 -0.174946 -0.047621 -0.842312 0.371803 -0.509272 -0.598972 0.369797 0.265984 0.267197 0.263133 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br S S O N C C C C 0.089280 0.382844 0.163085 -0.174946 -0.047621 -0.472516 0.371803 -0.509272 0.197342 0.00000 -3.07215321e-01 3.29338115e-01 2.46550693e-01 1.60540456e+02 1.46931641e+01 9.65235367e+01 8.76845211e+00 9.93110698e-01 6.27145435e+01 -8.7830 -5.8024 -2.6835 0.0026 0.0027 0.0029 42.2021 89.4841 109.3282 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 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 42.1896 89.4806 109.3229 147.0309 191.3994 241.7421 244.2388 323.8037 395.2412 440.0319 487.8561 508.7397 540.1989 626.9270 707.1429 721.6215 827.1204 952.3524 1067.1367 1117.1856 1126.4879 1142.0947 1179.9597 1276.1291 1313.4338 1434.9044 1465.5734 1474.8916 1642.9606 3011.3762 3110.1878 3132.9124 3134.5467 17.6975 5.5380 1.0223 15.1547 28.8035 6.2697 6.0588 4.1745 17.5796 8.6165 8.9131 17.4521 9.6364 6.0110 5.7550 8.2440 4.7518 4.7958 8.4487 2.0982 1.3172 1.1323 1.2647 4.4123 5.9655 1.2440 1.0430 1.0630 11.2909 1.0321 1.1026 1.1027 1.0878 0.0186 0.0261 0.0072 0.1930 0.6217 0.2159 0.2129 0.2579 1.6180 0.9830 1.2499 2.6613 1.6568 1.3920 1.6956 2.5294 1.9153 2.5628 5.6686 1.5429 0.9848 0.8702 1.0375 4.2336 6.0633 1.5090 1.3199 1.3625 17.9570 5.5146 6.2840 6.3768 6.2971 0.0700 4.7917 0.0157 1.4663 1.8059 3.1619 2.1408 2.9916 11.1743 11.4241 72.3202 5.3518 0.3162 27.1548 24.4415 52.9539 12.6979 32.1775 4.1899 135.6064 0.2624 47.8346 16.8503 252.0216 125.8777 74.5114 21.4933 44.9295 236.0312 11.2578 8.9923 0.1361 2.4541 35 16 16 8 7 6 6 6 6 1 1 1 1 0.20 0.02 0.15 -0.01 -0.07 -0.36 -0.25 0.06 0.25 0.01 -0.04 -0.33 -0.12 0.00 -0.02 -0.05 -0.03 -0.17 -0.04 -0.03 -0.21 -0.13 0.00 -0.02 -0.19 0.02 0.15 -0.22 -0.05 -0.08 -0.39 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