Gaussian 09 GINC-KIMIK2030 CBGUSER 000207984 EM64L-G09RevD.01 10-Nov-2017 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 297.41519999999997 0 1 AuxInfo=1/0/N:10,11,1,2,3,4,5,8,9,7,6/E:(3,4)(5,6,7)(8,9)/CRV:8.1,9.1/rA:12ClClClClClSSO1O1CCH/rB:;;;;;s6;s6;s6;s1s2s6;s3s4s5s7;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29093.inp" -scrdir="/scratch/" chk=000207984.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 000207984 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 35 32 32 16 16 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 3 3 3 3 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 6 6 6 7 10 10 10 11 11 11 7 8 9 10 11 12 1.7485 1.7504 1.7613 1.7513 1.7383 2.1218 1.4179 1.4181 1.8189 1.8386 1.1259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 6 1 1 1 2 2 6 3 3 3 4 4 5 6 6 6 6 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 8 9 10 9 10 10 11 2 6 12 6 12 12 4 5 7 5 7 7 102.4377 106.7799 100.6011 125.7472 109.7139 108.4633 108.864 108.7658 110.1938 108.3175 109.225 108.0358 112.2207 108.2179 108.7693 111.2808 109.4453 104.8837 114.0411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 7 7 7 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 1 2 12 1 2 12 1 2 12 3 4 5 162.447 28.7091 -84.4299 -103.5135 137.0619 17.2825 3.9336 -115.491 124.7296 144.6389 25.2143 -94.565 71.5349 -171.6781 -51.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55 100 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 12 12 12 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= 4656 NPrTT= 20327 LenC2= 3724 LenP2D= 10461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.80D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00654 0.01287 0.04082 0.06485 0.07081 0.07533 0.08606 0.11485 0.14778 0.15271 0.16117 0.16282 0.19313 0.23088 0.23683 0.24407 0.24703 0.25038 0.25215 0.25967 0.27355 0.29296 0.30440 0.30645 0.31507 0.32121 0.38314 0.50921 1.11353 RFO step: Lambda=-3.36154537D-07. 1 2 3 0.00191446 0.00000157 0.00000000 0.00000113 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.40638 3.41456 3.57935 3.54897 3.49482 4.87642 3.05597 3.05878 3.97604 3.47261 2.07502 1.84817 1.95385 1.69380 2.11918 1.92157 1.88013 1.77367 2.01511 1.86985 1.96139 1.88745 1.95441 1.75282 1.87932 1.87979 1.97165 1.90764 1.82756 1.99387 2.74380 0.39885 -1.56231 -1.20916 2.89141 0.84173 0.70754 -1.47508 2.75843 3.05333 0.87071 -1.17897 1.02983 3.06991 -1.12698 -0.00002 -0.00006 -0.00003 0.00008 0.00003 0.00010 0.00006 0.00001 -0.00013 0.00009 -0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00027 -0.00002 0.00000 0.00001 0.00005 0.00000 -0.00004 -0.00005 -0.00002 0.00015 -0.00002 -0.00007 0.00000 -0.00004 0.00001 -0.00005 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 0.00003 -0.00004 -0.00022 -0.00021 -0.00005 0.00016 0.00000 0.00065 0.00009 0.00013 -0.00062 -0.00008 0.00004 0.00028 -0.00002 -0.00010 0.00000 -0.00007 -0.00011 -0.00023 0.00008 0.00003 -0.00005 0.00008 -0.00002 -0.00015 -0.00002 0.00003 -0.00004 -0.00014 0.00008 0.00007 -0.00285 -0.00306 -0.00288 0.00141 0.00124 0.00131 0.00166 0.00149 0.00155 0.00150 0.00133 0.00140 0.00041 0.00042 0.00034 0.00022 0.00009 -0.00033 0.00021 0.00002 -0.00022 0.00010 0.00010 -0.00147 0.00041 -0.00011 -0.00010 0.00005 -0.00003 -0.00008 0.00006 0.00011 0.00066 -0.00022 0.00021 -0.00020 0.00032 -0.00013 0.00013 -0.00007 0.00022 0.00036 -0.00002 -0.00049 -0.00002 0.00092 0.00108 0.00096 -0.00026 -0.00032 -0.00035 -0.00037 -0.00043 -0.00046 -0.00034 -0.00039 -0.00043 0.00094 0.00073 0.00037 0.00000 -0.00012 -0.00038 0.00038 0.00002 0.00043 0.00019 0.00022 -0.00209 0.00033 -0.00008 0.00017 0.00003 -0.00012 -0.00009 0.00000 0.00000 0.00043 -0.00014 0.00024 -0.00025 0.00040 -0.00015 -0.00002 -0.00009 0.00025 0.00032 -0.00017 -0.00042 0.00005 -0.00192 -0.00198 -0.00193 0.00115 0.00092 0.00095 0.00128 0.00106 0.00109 0.00116 0.00094 0.00097 0.00135 0.00116 0.00070 3.40639 3.41444 3.57897 3.54934 3.49484 4.87685 3.05616 3.05900 3.97395 3.47294 2.07494 1.84834 1.95389 1.69368 2.11909 1.92157 1.88013 1.77410 2.01497 1.87010 1.96114 1.88785 1.95426 1.75280 1.87923 1.88005 1.97197 1.90747 1.82715 1.99392 2.74188 0.39688 -1.56423 -1.20801 2.89233 0.84268 0.70882 -1.47402 2.75951 3.05449 0.87165 -1.17800 1.03118 3.07107 -1.12627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000063 0.006975 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.074092e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 6 6 6 7 10 10 10 11 11 11 7 8 9 10 11 12 1.8026 1.8069 1.8941 1.878 1.8494 2.5805 1.6172 1.6186 2.104 1.8376 1.0981 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 7 7 7 8 8 9 6 1 1 1 2 2 6 3 3 3 4 4 5 6 6 6 6 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 8 9 10 9 10 10 11 2 6 12 6 12 12 4 5 7 5 7 7 105.8924 111.9476 97.0476 121.42 110.0978 107.7234 101.624 115.4571 107.1347 112.3794 108.1431 111.9797 100.429 107.6772 107.7041 112.9672 109.2996 104.7117 114.2402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 8 9 10 7 7 7 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 1 2 12 1 2 12 1 2 12 3 4 157.208 22.8526 -89.5136 -69.2797 165.6656 48.2275 40.5389 -84.5159 158.0461 174.9427 49.8879 -67.5501 59.0047 175.8929 -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 = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 297.41519999999997 AuxInfo=1/0/N:10,11,1,2,3,4,5,8,9,7,6/E:(3,4)(5,6,7)(8,9)/CRV:8.1,9.1/rA:12ClClClClClSSO1O1CCH/rB:;;;;;s6;s6;s6;s1s2s6;s3s4s5s7;s10;/rC:;;;;;;;;;;;; 0.000000 2.844287 0.000000 5.140039 4.254931 0.000000 6.631482 6.488921 2.845639 0.000000 6.207406 5.091248 2.845039 2.848794 0.000000 2.925971 2.910149 3.827215 4.740046 3.615844 0.000000 4.068633 4.459552 2.972099 2.846324 3.001090 2.121756 0.000000 2.918667 3.830083 5.106620 5.592641 4.740492 1.417897 2.794311 0.000000 4.043294 2.934078 3.833397 4.892055 2.935125 1.418070 2.872285 2.524019 0.000000 1.748463 1.750360 3.629156 5.390773 4.608452 1.818930 3.038150 2.656858 2.636890 0.000000 5.308527 4.807232 1.761295 1.751255 1.738337 3.225685 1.838628 4.320676 3.239802 3.863617 0.000000 2.358432 2.356219 2.828251 4.791892 4.454558 2.474905 2.868482 3.445002 3.221094 1.125912 3.402912 0.000000 0.7911547 0.2916447 0.2819734 -88.36639 -88.14893 -18.81360 -18.81006 -10.11279 -10.06059 -9.23899 -9.23827 -9.23714 -9.23546 -9.23219 -7.97438 -7.75469 -7.06555 -7.06448 -7.06362 -7.06192 -7.05885 -7.05042 -7.04987 -7.04973 -7.04923 -7.04849 -7.04803 -7.04675 -7.04642 -7.04317 -7.04313 -5.99489 -5.99014 -5.98865 -5.77869 -5.77265 -5.76235 -1.16134 -1.04789 -0.94506 -0.91288 -0.81815 -0.81542 -0.81187 -0.78535 -0.70999 -0.61933 -0.57925 -0.54603 -0.50637 -0.48390 -0.48157 -0.48018 -0.46816 -0.44190 -0.43225 -0.35994 -0.35030 -0.34882 -0.34214 -0.33828 -0.33105 -0.32085 -0.31462 -0.31059 -0.30709 -0.30466 -0.29386 -0.29043 -0.28802 -0.27069 -0.12855 -0.09809 -0.06194 -0.05758 -0.04706 -0.04035 -0.03238 -0.02107 0.01841 0.08473 0.11430 0.21128 0.21960 0.24905 0.27054 0.27793 0.30109 0.34982 0.40724 0.42297 0.45457 0.48816 0.49622 0.51546 0.52996 0.53666 0.54252 0.56188 0.56973 0.58285 0.58968 0.59666 0.61684 0.62051 0.62681 0.65523 0.66803 0.67690 0.67908 0.69760 0.70696 0.71664 0.77374 0.77725 0.79607 0.80290 0.81392 0.85530 0.91517 0.93049 0.94466 0.97690 1.01054 1.11755 1.42673 1.50864 4.95106 5.01485 5.08033 5.08713 5.12919 5.20797 5.81503 5.82261 5.82367 5.83193 5.83676 5.84449 5.84619 5.85090 5.85498 5.85696 5.86250 5.86424 5.86891 5.88457 5.88607 7.18580 7.28240 8.49563 8.54175 8.67764 8.70361 8.73435 22.38655 22.42942 41.45961 41.46267 191.43369 191.53165 217.35213 217.41194 217.56485 217.59510 217.62880 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.75781 -100.75686 -100.75641 -100.75462 -100.75080 -88.36639 -88.14893 -18.81360 -18.81006 -10.11279 -10.06059 -9.23899 -9.23827 -9.23714 -9.23546 -9.23219 -7.97438 -7.75469 -7.06555 -7.06448 -7.06362 -7.06192 -7.05885 -7.05042 -7.04987 -7.04973 -7.04923 -7.04849 -7.04803 -7.04675 -7.04642 -7.04317 -7.04313 -5.99489 -5.99014 -5.98865 -5.77869 -5.77265 -5.76235 -1.16134 -1.04789 -0.94506 -0.91288 -0.81815 -0.81542 -0.81187 -0.78535 -0.70999 -0.61933 -0.57925 -0.54603 -0.50637 -0.48390 -0.48157 -0.48018 -0.46816 -0.44190 -0.43225 -0.35994 -0.35030 -0.34882 -0.34214 -0.33828 -0.33105 -0.32085 -0.31462 -0.31059 -0.30709 -0.30466 -0.29386 -0.29043 -0.28802 -0.27069 -0.12855 -0.09809 -0.06194 -0.05758 -0.04706 -0.04035 -0.03238 -0.02107 0.01841 0.08473 0.11430 0.21128 0.21960 0.24905 0.27054 0.27793 0.30109 0.34982 0.40724 0.42297 0.45457 0.48816 0.49622 0.51546 0.52996 0.53666 0.54252 0.56188 0.56973 0.58285 0.58968 0.59666 0.61684 0.62051 0.62681 0.65523 0.66803 0.67690 0.67908 0.69760 0.70696 0.71664 0.77374 0.77725 0.79607 0.80290 0.81392 0.85530 0.91517 0.93049 0.94466 0.97690 1.01054 1.11755 1.42673 1.50864 4.95106 5.01485 5.08033 5.08713 5.12919 5.20797 5.81503 5.82261 5.82367 5.83193 5.83676 5.84449 5.84619 5.85090 5.85498 5.85696 5.86250 5.86424 5.86891 5.88457 5.88607 7.18580 7.28240 8.49563 8.54175 8.67764 8.70361 8.73435 22.38655 22.42942 41.45961 41.46267 191.43369 191.53165 217.35213 217.41194 217.56485 217.59510 217.62880 -0.00001 -0.00009 0.39718 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00093 -0.11682 -0.00133 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00158 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00079 -0.00065 0.00029 0.01814 0.00084 0.00260 -0.02444 -0.00718 0.01191 -0.00666 -0.00888 -0.00053 -0.00368 -0.00883 -0.00297 -0.00160 -0.00487 -0.00469 -0.00129 0.00099 -0.00008 0.00009 -0.00035 -0.00027 -0.00016 0.00019 -0.00023 -0.00098 0.00013 0.00027 -0.00002 0.00010 -0.00020 -0.00032 0.00120 -0.00268 -0.00581 -0.00698 0.00050 0.00170 0.00242 0.00366 0.00007 -0.00116 0.00313 -0.00211 -0.00258 0.00184 -0.00052 -0.00319 0.00519 -0.00569 -0.00207 0.00831 0.00036 0.00922 -0.00580 0.00079 -0.00565 -0.00496 -0.00811 0.00646 -0.00718 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0.00009 0.00013 -0.00024 0.00005 -0.00037 -0.00045 -0.00050 0.00001 -0.00043 -0.00043 0.00001 0.00009 0.00004 -0.00004 0.00001 -0.00001 -0.00035 -0.00001 -0.00017 -0.00003 -0.00016 -0.00011 -0.00009 0.00001 0.00003 -0.00001 -0.00004 -0.00015 -0.00016 0.00017 0.00017 0.00470 0.00040 0.00235 0.05094 -0.00286 -0.00235 -0.00063 0.01949 -0.05012 0.04312 0.18131 0.06753 -0.01509 -0.13896 -0.00700 -0.03890 0.06346 -0.03901 0.03259 -0.00474 0.01556 -0.01250 0.01700 -0.02768 0.05820 -0.01428 0.01059 -0.01944 -0.06965 -0.09986 0.03295 -0.01072 0.05799 0.01472 -0.01299 0.01275 -0.01503 0.01445 0.08777 -0.01520 -0.01643 0.02109 0.03775 0.14248 0.00006 0.00627 0.02138 0.15433 -0.04060 0.00198 0.02239 -0.16584 -0.08858 0.13613 0.10898 0.09536 0.03682 0.01457 0.06065 0.10508 -0.04702 0.07259 -0.02868 0.02281 -0.01849 0.07097 0.05659 0.07198 0.05461 -0.09421 -0.08882 0.17634 0.00448 0.15546 -0.00186 -0.18041 -0.17190 0.01455 0.02636 0.02425 0.20449 0.10058 0.16434 0.37960 -0.12081 -0.28938 0.13491 -1.30253 -0.12849 0.20000 0.00758 -0.01456 -0.02055 0.00341 0.02121 0.02963 0.00333 0.01239 0.00332 -0.00173 -0.00621 -0.00468 0.01059 -0.00216 0.02995 0.00137 -0.00802 0.00008 -0.00072 0.04493 0.01981 0.05642 0.02007 0.02446 0.04530 -0.00281 -0.01437 0.01604 -0.00981 0.01437 -0.00803 -0.00032 0.00976 0.00258 0.00576 0.00912 -0.00014 -0.00276 -0.00269 0.00001 0.00002 0.00003 0.00004 0.00000 -0.00002 0.00007 -0.00030 -0.00030 -0.00049 0.00456 0.00017 0.00079 0.00076 0.00107 -0.00005 -0.00002 0.00111 0.00000 -0.00055 -0.00036 0.00046 0.00003 0.00023 0.00141 0.00008 0.00110 -0.00030 0.00202 0.00097 0.00198 -0.00012 -0.00015 0.00065 0.00252 0.00269 -0.00058 -0.00032 -0.00015 0.00630 -0.00487 0.00855 -0.04641 -0.00460 -0.00221 -0.00117 0.02492 0.01805 -0.03577 0.01886 0.01941 -0.02026 -0.05140 -0.00603 0.00423 0.01382 -0.00396 -0.00203 -0.02160 0.04832 -0.00037 0.04111 -0.05878 0.09138 0.03906 -0.01601 -0.00358 -0.14333 -0.17429 0.08459 -0.01965 0.11068 0.04940 -0.10729 -0.00929 -0.16332 0.07400 0.44615 -0.21458 -0.14812 0.05775 0.55378 1.86319 -0.34432 0.12909 0.34913 1.81109 -0.41194 0.22577 -0.29991 -0.40461 -0.51534 -0.04692 0.51964 0.33952 0.08125 -0.03036 -0.23357 -0.03721 0.03556 -0.03270 -0.00754 0.09168 0.15704 -0.02131 -0.36644 -0.15504 0.26765 0.52600 0.05979 0.32109 0.82979 -0.11786 -0.02741 0.81005 0.61079 -0.02037 -0.22510 0.30044 -0.50460 0.65227 -1.80774 -1.07882 0.44952 1.24557 0.09968 2.12948 0.20610 -0.41949 -0.29722 -0.15814 -0.00190 0.10074 -0.18712 -0.02060 -0.01239 -0.11816 -0.07633 0.00986 0.02044 -0.04914 -0.00687 0.03570 -0.26232 -0.07609 -0.00573 0.07316 0.00783 -0.17943 -0.09070 -0.02260 -0.09055 -0.05425 -0.09241 0.00182 -0.00190 -0.03516 0.05908 -0.20303 0.02553 0.01434 -0.00370 -0.01606 -0.01223 -0.01660 -0.00056 0.00110 0.00642 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 H 1S|2S 0.74387 1.22397 0.97461 1.01117 1.09895 0.89665 1.78825 1.80319 1.79624 0.22817 0.22656 0.22734 0.74345 0.93679 0.84622 0.59984 0.90793 0.74483 0.74387 1.22398 0.97455 1.01131 1.09765 0.89769 1.80089 1.80115 1.78572 0.22701 0.22689 0.22825 0.90512 0.90903 0.71236 0.87456 0.87793 0.50656 0.74387 1.22397 0.97469 1.01112 1.09239 0.89060 1.80090 1.78403 1.80306 0.22702 0.22874 0.22669 0.90444 0.68669 0.93429 0.87650 0.47834 0.90080 0.74388 1.22395 0.97491 1.01084 1.09785 0.89140 1.78870 1.80367 1.79528 0.22824 0.22669 0.22742 0.74761 0.94158 0.83417 0.58342 0.91805 0.71485 0.74388 1.22395 0.97489 1.01078 1.09874 0.88717 1.80149 1.79984 1.78646 0.22679 0.22684 0.22824 0.91470 0.89462 0.72128 0.85624 0.80917 0.51323 0.74096 1.22750 0.97510 1.00739 1.14339 0.46737 1.80034 1.80059 1.80071 0.20820 0.20844 0.20780 0.75323 0.75215 0.75319 0.46959 0.38511 0.32179 0.74117 1.22714 0.97973 1.00667 1.09768 0.82294 1.79214 1.80602 1.79672 0.21163 0.20921 0.21101 0.61994 0.80371 0.67658 0.38374 0.73371 0.57169 1.13258 0.85893 0.96763 1.01456 1.16093 1.09353 1.14872 0.39094 0.31845 0.39439 1.13257 0.85895 0.96547 1.01530 1.16951 1.23472 1.00298 0.40775 0.44473 0.24809 1.17435 0.81383 0.71446 0.94262 0.86601 0.93605 0.83346 0.17694 0.26299 0.13995 1.17445 0.81387 0.69832 1.01706 0.86286 0.84659 0.85945 0.24899 0.24101 0.23468 0.48378 0.12180 -0.3683 -2.7344 0.7414 2.8569 -111.3938 -117.2908 -115.8835 -3.9721 -0.8080 -1.3856 3.4622 -2.4348 -1.0274 -3.9721 -0.8080 -1.3856 -5.2398 -8.7396 -51.5606 -6.4149 -2.1406 -16.2944 -1.3450 -2.0705 -21.9068 -1.7647 -3192.3548 -846.8986 -817.8874 -77.8588 84.6795 -98.4457 -39.0643 96.5994 -19.7989 -703.2033 -644.9808 -282.5009 -21.5962 25.5915 -32.3663 0 0 0 0 0 0 0 0 0 0 0 0 297.41519999999997 AuxInfo=1/0/N:11,3,4,5,7;10,1,2,8,9,6/E:(2,3,4);(2,3)(4,5)/CRV:5.1;4.1,5.1,6.3/rA:12ClClClClClS3S1O1O1CCH/rB:;;;;;;s6;s6;s1s2s6;s3s4s5s7;s10;/rC:;;;;;;;;;;;; 0.000000 3.051925 0.000000 4.863018 4.859932 0.000000 6.278213 7.327104 3.045485 0.000000 6.373971 6.312672 3.022968 3.040234 0.000000 3.148177 3.171677 3.805173 5.184730 3.909815 0.000000 3.888049 5.189228 3.111410 2.942234 3.096391 2.580491 0.000000 3.388012 3.891015 5.349674 6.275205 5.089242 1.617152 3.399932 0.000000 4.518734 3.449082 3.747607 5.497639 3.403829 1.618634 3.521533 2.822106 0.000000 1.802581 1.806908 3.703179 5.760813 5.216753 2.104027 3.523944 3.062760 3.020003 0.000000 5.090557 5.663554 1.894111 1.878032 1.849377 3.456403 1.837628 4.726214 3.627205 4.222952 0.000000 2.441768 2.440457 2.736934 5.043216 4.738975 2.543436 3.301723 3.832202 3.175969 1.098053 3.591366 0.000000 0.6698965 0.2539079 0.2449934 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= 154 154 154 154 154 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 4656 NPrTT= 20327 LenC2= 3631 LenP2D= 10057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.15D-02 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 150 151 151 151 151 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -3322.03528748954 -3320.21964227294 1.815645216595 -3321.61836503682 -1.398722763879 -3322.47639795691 -0.858032920089 -3322.46170294192 0.014695014985 -3322.47544338627 -0.013740444347 -3322.49970971301 -0.024266326738 -3322.49988594241 -0.000176229403 -3322.50005402172 -0.000168079308 -3322.50006188079 -0.000007859068 -3322.50006377835 -0.000001897564 -3322.50032443180 -0.000260653444 -3322.50032476760 -0.000000335805 -3322.50032456677 0.000000200828 -3322.50032479581 -0.000000229040 -3322.50032480342 -0.000000007606 -3322.50032480414 -0.000000000721 -3322.50032480427 -0.000000000131 -3322.50032480425 0.000000000024 -3322.50032480428 -0.000000000028 -3322.50032480 20 3.315870213070e+03 -1.103764057736e+04 2.824256494143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288888. IVT= 105262 IEndB= 105262 NGot= 939524096 MDV= 838648529 LenX= 838648529 LenY= 838619864 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44913136e-01 -1.07577680e+00 2.91694184e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 17 17 16 16 8 8 6 6 1 0.031589917 0.006502975 0.035856275 0.008737683 -0.017209087 -0.046253100 0.020698027 -0.052034849 -0.010073198 -0.041786558 0.000288776 0.037626682 -0.014978098 0.026014721 -0.046552478 -0.014633550 -0.122309554 0.057800974 -0.047779666 0.002589291 0.070835897 0.110537893 0.173498582 0.102313502 -0.076416997 0.017282024 -0.217524441 0.005274198 -0.063700017 0.017309204 0.016718337 0.009702454 0.005402692 0.002038815 0.019374683 -0.006742009 0.217524441 0.064889644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3322.64432663931 -3322.64437060256 -0.000043963246 -3322.64430402694 0.000066575622 -3322.64437490300 -0.000070876064 -3322.64438559448 -0.000010691481 -3322.64438544071 0.000000153772 -3322.64438573939 -0.000000298674 -3322.64438581767 -0.000000078282 -3322.64438581805 -0.000000000380 -3322.64438581814 -0.000000000089 -3322.64438581817 -0.000000000035 -3322.64438582 11 3.313202186140e+03 -1.079863491604e+04 2.707249729582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288888. IVT= 105262 IEndB= 105262 NGot= 939524096 MDV= 838648529 LenX= 838648529 LenY= 838619864 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.776796 -100.775053 -100.752707 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 H 1S|2S 0.74389 1.22394 0.97492 1.01125 1.10495 0.90279 1.79949 1.80224 1.78444 0.22711 0.22707 0.22847 0.88701 0.91948 0.69340 0.84652 0.91915 0.54139 0.74389 1.22394 0.97495 1.01117 1.10453 0.90549 1.79438 1.80185 1.78994 0.22759 0.22721 0.22795 0.82130 0.91345 0.76430 0.74024 0.91459 0.65279 0.74388 1.22395 0.97493 1.01151 1.09368 0.90635 1.79925 1.78668 1.80032 0.22770 0.22911 0.22758 0.87687 0.71271 0.89184 0.89249 0.62620 0.88878 0.74390 1.22392 0.97523 1.01115 1.10169 0.90224 1.79095 1.80191 1.79290 0.22859 0.22738 0.22817 0.76910 0.91279 0.79689 0.70051 0.91625 0.72841 0.74390 1.22393 0.97511 1.01123 1.10070 0.89969 1.79899 1.79690 1.79016 0.22753 0.22767 0.22834 0.87646 0.85031 0.76283 0.85209 0.80055 0.66197 0.74116 1.22719 0.97929 1.00550 1.16797 0.60558 1.79688 1.79624 1.79588 0.21047 0.20978 0.20945 0.68164 0.68400 0.68200 0.52250 0.39031 0.36703 0.74121 1.22710 0.98047 1.00692 1.10850 0.87059 1.79235 1.80539 1.79284 0.21292 0.20997 0.21324 0.60414 0.78645 0.60367 0.48295 0.74672 0.58096 1.13294 0.85880 0.99166 1.01788 1.06691 0.98716 1.17756 0.41104 0.35432 0.46100 1.13294 0.85880 0.99184 1.01816 1.12438 1.24404 0.86198 0.44084 0.49454 0.28896 1.17475 0.81381 0.73739 0.91236 0.85024 0.85243 0.75040 0.18998 0.24725 0.09229 1.17490 0.81378 0.71382 0.98081 0.80357 0.78126 0.78941 0.21678 0.23630 0.21520 0.49325 0.13373 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl S S O O C C H 0.162476 0.160440 0.086151 0.148020 0.171630 0.927127 0.233613 -0.459270 -0.456488 -0.620899 -0.725817 0.373017 0.00000 4.05169459e-01 -1.13229027e+00 4.94249968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0298 -2.8780 1.2563 3.3048 -110.8896 -118.1431 -114.9894 -6.3786 -0.8581 0.5194 3.7844 -3.4690 -0.3154 -6.3786 -0.8581 0.5194 13.1476 -12.9605 -70.8071 -5.0188 -8.7338 -28.3030 6.2415 -1.0660 -30.6235 2.3459 -3638.9637 -945.2899 -1024.8040 -59.2089 141.2841 -73.6047 34.7596 176.8211 45.9413 -791.3480 -733.7181 -327.3504 -1.8123 55.8065 -15.4555 0 -3322.6443858 6.926E-9 5.357E-5 2.8136284,-2.5791463,-0.2344822,-4.7423267,-0.6380133,0.3861829 C01 [X(C2H1Cl5O2S2)] 0.4051695 -1.1322903 0.49425 @ -0.000013347 -0.000009480 -0.000012795 -0.000025020 -0.000017554 0.000062784 -0.000069345 0.000007857 0.000011319 -0.000057956 -0.000000905 0.000051036 -0.000019567 0.000024119 -0.000028400 0.000105955 -0.000187582 -0.000031168 -0.000018324 0.000027489 0.000065163 0.000024279 0.000053194 0.000017213 0.000012867 0.000024691 -0.000017087 -0.000000922 0.000104886 -0.000045720 0.000065095 -0.000054067 -0.000081702 -0.000003714 0.000027351 0.000009358 297.41519999999997 AuxInfo=1/0/N:11,3,4,5,7;10,1,2,8,9,6/E:(2,3,4);(2,3)(4,5)/CRV:5.1;4.1,5.1,6.3/rA:12ClClClClClS3S1O1O1CCH/rB:;;;;;;s6;s6;s1s2s6;s3s4s5s7;s10;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000207984 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2HCl5O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.41519999999997 0 1 AuxInfo=1/0/N:11,3,4,5,7;10,1,2,8,9,6/E:(2,3,4);(2,3)(4,5)/CRV:5.1;4.1,5.1,6.3/rA:12ClClClClClS3S1O1O1CCH/rB:;;;;;;s6;s6;s1s2s6;s3s4s5s7;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29719.inp" -scrdir="/scratch/" chk=000207984-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 000207984 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 35 32 32 16 16 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 3 3 3 3 3 0 0 0 0 0 0 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 (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| 0.000289 0.000078 0.134658 0.047873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.520280e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.5386767119 168 352 168 73 73 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 297.41519999999997 AuxInfo=1/0/N:11,3,4,5,7;10,1,2,8,9,6/E:(2,3,4);(2,3)(4,5)/CRV:5.1;4.1,5.1,6.3/rA:12ClClClClClS3S1O1O1CCH/rB:;;;;;;s6;s6;s1s2s6;s3s4s5s7;s10;/rC:;;;;;;;;;;;; 0.000000 3.051924 0.000000 4.863017 4.859932 0.000000 6.278212 7.327104 3.045485 0.000000 6.373971 6.312672 3.022969 3.040234 0.000000 3.148177 3.171677 3.805173 5.184729 3.909815 0.000000 3.888049 5.189227 3.111410 2.942233 3.096391 2.580491 0.000000 3.388012 3.891014 5.349674 6.275204 5.089242 1.617152 3.399932 0.000000 4.518734 3.449081 3.747608 5.497639 3.403830 1.618635 3.521534 2.822106 0.000000 1.802580 1.806907 3.703179 5.760813 5.216754 2.104028 3.523945 3.062760 3.020003 0.000000 5.090556 5.663553 1.894111 1.878032 1.849377 3.456402 1.837628 4.726213 3.627205 4.222952 0.000000 2.441767 2.440457 2.736933 5.043215 4.738975 2.543436 3.301723 3.832202 3.175969 1.098053 3.591366 0.000000 C2HCl5O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 297.41519999999997 AuxInfo=1/0/N:11,3,4,5,7;10,1,2,8,9,6/E:(2,3,4);(2,3)(4,5)/CRV:5.1;4.1,5.1,6.3/rA:12ClClClClClS3S1O1O1CCH/rB:;;;;;;s6;s6;s1s2s6;s3s4s5s7;s10;/rC:;;;;;;;;;;;; 0.6698966 0.2539080 0.2449934 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= 4656 NPrTT= 20327 LenC2= 3631 LenP2D= 10057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.15D-02 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 151 151 151 151 151 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -3322.12384081845 -3321.80819924270 0.315641575755 -3315.87204054266 5.936158700035 -3320.99637265565 -5.124332112990 -3322.51683288964 -1.520460233987 -3321.86543446711 0.651398422526 -3322.54436167233 -0.678927205216 -3322.62490019592 -0.080538523591 -3322.64084826954 -0.015948073623 -3322.64362622490 -0.002777955356 -3322.64326262513 0.000363599771 -3322.64356147125 -0.000298846124 -3322.64358068357 -0.000019212323 -3322.64378202208 -0.000201338511 -3322.62647323612 0.017308785968 -3322.64131869498 -0.014845458868 -3322.64411569754 -0.002797002556 -3322.64429118780 -0.000175490262 -3322.64429513309 -0.000003945288 -3322.64429546951 -0.000000336418 -3322.64429551575 -0.000000046246 -3322.64429553217 -0.000000016411 -3322.64429553283 -0.000000000664 -3322.64429553287 -0.000000000038 -3322.64429553289 -0.000000000022 -3322.64429553 25 3.313202033222e+03 -1.079863440707e+04 2.707249401602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289152. IVT= 105526 IEndB= 105526 NGot= 939524096 MDV= 838648265 LenX= 838648265 LenY= 838619600 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103187799. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.78D-14 2.56D-09 XBig12= 1.62D+03 3.57D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.78D-14 2.56D-09 XBig12= 1.26D+03 8.95D+00. 36 vectors produced by pass 2 Test12= 1.78D-14 2.56D-09 XBig12= 2.10D+01 7.39D-01. 36 vectors produced by pass 3 Test12= 1.78D-14 2.56D-09 XBig12= 7.98D-02 4.50D-02. 36 vectors produced by pass 4 Test12= 1.78D-14 2.56D-09 XBig12= 1.21D-04 1.44D-03. 24 vectors produced by pass 5 Test12= 1.78D-14 2.56D-09 XBig12= 9.33D-08 5.41D-05. 3 vectors produced by pass 6 Test12= 1.78D-14 2.56D-09 XBig12= 1.78D-11 5.76D-07. 3 vectors produced by pass 7 Test12= 1.78D-14 2.56D-09 XBig12= 9.22D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 210 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.937 -15.329 123.021 -7.904 7.681 110.085 585.544 -144.548 396.109 -27.715 66.930 314.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT389.400S 2017-11-10T15:33:53.000+01:00 -100.77679 -100.77506 -100.75271 -100.74720 -100.74484 -88.31880 -88.15316 -18.82971 -18.82868 -10.11595 -10.08717 -9.25518 -9.25344 -9.23093 -9.22576 -9.22338 -7.91187 -7.75232 -7.08163 -7.07997 -7.06743 -7.06614 -7.06563 -7.06440 -7.05769 -7.05222 -7.05036 -7.04310 -7.04207 -7.03795 -7.03715 -7.03506 -7.03461 -5.93266 -5.92935 -5.92820 -5.77571 -5.77245 -5.76081 -1.01843 -0.93711 -0.88872 -0.88314 -0.81943 -0.78925 -0.78519 -0.72817 -0.68599 -0.61674 -0.56670 -0.49590 -0.48179 -0.47400 -0.46106 -0.45108 -0.44551 -0.43848 -0.41576 -0.35982 -0.33788 -0.33506 -0.33230 -0.32895 -0.32501 -0.31401 -0.31043 -0.30554 -0.29680 -0.29574 -0.29051 -0.28728 -0.27669 -0.25935 -0.21076 -0.13517 -0.13083 -0.10444 -0.08296 -0.07360 -0.06127 -0.05410 -0.03768 0.00210 0.08876 0.21341 0.23010 0.23046 0.26959 0.28455 0.29491 0.33625 0.37581 0.41510 0.42194 0.49372 0.51240 0.52333 0.52734 0.53866 0.55655 0.55941 0.57278 0.58389 0.59001 0.61060 0.61820 0.62282 0.63728 0.65185 0.66104 0.68183 0.68975 0.70357 0.71495 0.71777 0.72421 0.73061 0.75181 0.76022 0.79625 0.80972 0.86942 0.89189 0.90385 0.91877 0.94695 1.10633 1.28434 1.37422 5.00466 5.01001 5.02975 5.07260 5.09062 5.15455 5.79995 5.80602 5.81353 5.81992 5.82145 5.82776 5.83110 5.83801 5.84413 5.84927 5.86333 5.86839 5.87441 5.87857 5.90313 7.11990 7.24464 8.48874 8.51138 8.63084 8.64825 8.66145 22.36265 22.38253 41.33444 41.35631 191.32106 191.47580 217.33913 217.37503 217.50489 217.52220 217.53904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl S S O O C C H 0.162479 0.160466 0.086113 0.148027 0.171646 0.927249 0.233469 -0.459291 -0.456522 -0.620943 -0.725706 0.373014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl S S O O C C 0.162479 0.160466 0.086113 0.148027 0.171646 0.927249 0.233469 -0.459291 -0.456522 -0.247930 -0.725706 0.00000 -3.08640712e-01 -1.06436283e+00 6.79926507e-01 2.06936726e+02 -1.53290464e+01 1.23021252e+02 -7.90422837e+00 7.68107776e+00 1.10085155e+02 -9.6583 -7.1071 -5.9805 -0.0031 -0.0018 0.0028 19.1802 21.8267 39.0001 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 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 19.1798 21.7534 38.9218 63.6895 70.9421 124.4313 134.0609 139.4188 150.2160 199.4483 220.5683 225.6132 280.8485 281.7220 288.0642 302.3857 364.3842 389.7055 408.1867 455.2102 604.8822 639.3262 658.5588 717.1981 749.1076 833.1856 956.6235 1091.0843 1185.7185 3125.6178 23.0342 26.0764 26.9369 24.1933 24.0858 22.4169 18.0641 19.5424 20.4193 32.1847 22.4680 25.1619 26.7602 30.4198 21.6030 25.4669 16.6226 27.9896 30.3604 9.5570 13.0496 13.0928 8.7402 13.2058 9.3342 17.8803 12.8001 1.1128 1.0758 1.0901 0.0050 0.0073 0.0240 0.0578 0.0714 0.2045 0.1913 0.2238 0.2715 0.7543 0.6440 0.7546 1.2436 1.4225 1.0562 1.3720 1.3004 2.5045 2.9804 1.1668 2.8131 3.1530 2.2334 4.0021 3.0861 7.3132 6.9015 0.7805 0.8911 6.2749 0.3130 0.2213 0.3891 0.5304 0.4038 2.9697 4.1738 3.0997 5.4537 0.3105 1.2378 2.2756 23.9833 1.5648 3.2561 4.6345 25.2760 83.6089 20.5361 31.7174 114.1431 155.1065 87.9577 211.5669 106.2723 68.1628 49.5436 42.9377 15.1124 4.6088 17 17 17 17 17 16 16 8 8 6 6 1 0.33 -0.13 0.35 -0.29 0.21 -0.29 0.04 -0.28 -0.05 0.02 0.02 -0.19 -0.06 -0.02 0.18 -0.01 0.05 0.02 -0.01 0.08 -0.06 -0.06 -0.02 0.04 0.01 0.09 -0.05 -0.01 0.18 0.13 0.00 -0.05 -0.03 -0.09 0.43 0.34 -0.20 0.07 0.09 0.34 0.14 0.22 -0.11 -0.32 -0.05 0.10 0.16 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