Gaussian 09 GINC-KIMIK2028 CBGUSER 000149213 EM64L-G09RevD.01 30-Jul-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 194.44420000000002 0 1 AuxInfo=1/0/N:8,7,3,1,2,5,6,4/E:(4,5)(6,7)/CRV:6.1,7.1/rA:11ClClClSO1O1CCHHH/rB:;;;s4;s4;s1s2s4;s3s4;s7;s8;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24535.inp" -scrdir="/scratch/" chk=000149213.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 000149213 1 2 3 4 5 6 7 8 9 10 11 35 35 35 32 16 16 12 12 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 4 7 8 8 7 7 8 5 6 7 8 9 10 11 1.7624 1.7676 1.7674 1.4511 1.4523 1.782 1.7809 1.093 1.0898 1.0917 estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 1 1 1 2 2 4 3 3 3 4 4 10 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 7 8 7 8 8 2 4 9 4 9 9 4 10 11 10 11 11 120.6722 108.6628 108.1183 107.1889 107.1388 103.8058 111.2032 109.3864 110.2789 107.2907 109.5969 109.0126 107.3977 108.4677 109.8284 110.2568 109.3101 111.4889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 1 2 9 1 2 9 1 2 9 3 10 11 3 10 11 3 10 11 54.1128 -66.6244 174.7683 -173.9671 65.2957 -53.3117 -60.785 178.4778 59.8705 63.287 -54.7135 -177.6058 -68.2103 173.7892 50.8969 178.5714 60.5709 -62.3213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 11 11 11 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= 2485 NPrTT= 11199 LenC2= 2210 LenP2D= 6827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.81D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00197 0.04560 0.05285 0.05852 0.06774 0.07342 0.08251 0.08920 0.10056 0.10557 0.12381 0.13998 0.15362 0.16541 0.18192 0.21574 0.23883 0.26513 0.27285 0.29168 0.29939 0.34521 0.34764 0.34831 0.45988 0.93159 RFO step: Lambda=-5.13717694D-08. 1 2 0.00089306 0.00000040 0.00000040 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.46775 3.42048 3.44249 3.06410 3.08675 3.89596 3.74045 2.07668 2.07209 2.07558 2.13609 1.88523 1.92657 1.81634 1.81199 1.87072 2.00231 1.89900 1.90903 1.93265 1.94509 1.76000 1.96746 1.94449 1.93600 1.82680 1.78057 2.00047 2.72746 0.51152 -1.54916 -1.26118 2.80606 0.74539 0.65149 -1.56446 2.65806 -0.89359 -3.00978 1.18364 3.07120 0.95501 -1.13476 1.15550 -0.96069 -3.05046 0.00000 0.00003 0.00001 0.00009 -0.00014 0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00002 -0.00004 -0.00002 0.00013 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00007 -0.00003 0.00012 0.00008 -0.00003 0.00000 0.00003 -0.00002 -0.00008 0.00009 -0.00011 0.00011 -0.00005 0.00001 -0.00004 -0.00064 -0.00073 -0.00068 -0.00067 -0.00077 -0.00072 -0.00070 -0.00079 -0.00074 -0.00022 -0.00011 -0.00004 -0.00019 -0.00007 -0.00001 -0.00013 -0.00002 0.00004 -0.00004 0.00009 -0.00003 0.00011 -0.00014 0.00024 0.00029 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00023 0.00000 0.00016 0.00009 0.00000 0.00001 0.00008 -0.00013 0.00007 -0.00002 -0.00020 0.00009 -0.00006 0.00019 -0.00016 0.00012 -0.00086 -0.00077 -0.00078 -0.00085 -0.00076 -0.00077 -0.00064 -0.00055 -0.00056 0.00045 0.00033 0.00019 0.00049 0.00037 0.00023 0.00039 0.00027 0.00013 -0.00005 0.00001 -0.00006 0.00007 -0.00016 0.00037 0.00032 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00025 -0.00007 0.00012 0.00021 0.00007 -0.00002 0.00008 -0.00010 0.00005 -0.00010 -0.00011 -0.00002 0.00005 0.00014 -0.00015 0.00008 -0.00150 -0.00151 -0.00147 -0.00152 -0.00153 -0.00149 -0.00133 -0.00134 -0.00130 0.00024 0.00023 0.00015 0.00030 0.00029 0.00022 0.00025 0.00025 0.00017 3.46769 3.42049 3.44243 3.06417 3.08659 3.89633 3.74077 2.07669 2.07208 2.07559 2.13610 1.88526 1.92632 1.81627 1.81211 1.87093 2.00238 1.89898 1.90911 1.93255 1.94514 1.75990 1.96735 1.94447 1.93604 1.82694 1.78042 2.00055 2.72596 0.51001 -1.55062 -1.26270 2.80454 0.74390 0.65016 -1.56580 2.65676 -0.89335 -3.00955 1.18379 3.07150 0.95530 -1.13455 1.15576 -0.96044 -3.05029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000029 0.002949 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.047310e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 4 7 8 8 7 7 8 5 6 7 8 9 10 11 1.8351 1.81 1.8217 1.6215 1.6334 2.0617 1.9794 1.0989 1.0965 1.0984 -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 = 0.0|-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 5 5 5 6 6 7 1 1 1 2 2 4 3 3 3 4 4 10 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 7 8 7 8 8 2 4 9 4 9 9 4 10 11 10 11 11 122.3889 108.0158 110.3842 104.0688 103.8192 107.1841 114.7239 108.8048 109.3794 110.7329 111.4453 100.8405 112.7272 111.4109 110.9244 104.6679 102.0192 114.6186 -DE/DX = 0.0|-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 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 1 2 9 1 2 9 1 2 9 3 10 11 3 10 11 3 10 156.2721 29.3077 -88.7601 -72.2601 160.7756 42.7078 37.3276 -89.6367 152.2954 -51.1989 -172.4477 67.8174 175.9666 54.7178 -65.0172 66.2055 -55.0433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 194.44420000000002 AuxInfo=1/0/N:8,7,3,1,2,5,6,4/E:(4,5)(6,7)/CRV:6.1,7.1/rA:11ClClClSO1O1CCHHH/rB:;;;s4;s4;s1s2s4;s3s4;s7;s8;s8;/rC:;;;;;;;;;;; 0.000000 2.912675 0.000000 4.878073 5.715118 0.000000 2.892474 2.858729 2.859680 0.000000 3.160830 3.252651 3.205711 1.451113 0.000000 4.134608 3.210121 3.244383 1.452315 2.522914 0.000000 1.762367 1.767594 4.376400 1.782006 2.633672 2.610443 0.000000 3.277701 4.375029 1.767419 1.780926 2.623885 2.608699 2.803906 0.000000 2.374001 2.369610 4.619639 2.374718 3.544044 2.805452 1.093013 2.972218 0.000000 2.831686 4.643016 2.351984 2.388186 2.850953 3.532884 2.995968 1.089834 3.279024 0.000000 3.649929 4.621443 2.371597 2.376816 3.539413 2.790743 2.998353 1.091672 2.753116 1.803092 0.000000 1.8980826 0.6731888 0.5577073 -18.77488 -10.05799 -10.00657 -9.24305 -9.23447 -9.22089 -7.95078 -7.06927 -7.06132 -7.05486 -7.05387 -7.04780 -7.04587 -7.04517 -7.03239 -7.03136 -5.97029 -5.96721 -5.96613 -1.11642 -0.99216 -0.90787 -0.85721 -0.81424 -0.75050 -0.67644 -0.58195 -0.55213 -0.49571 -0.48518 -0.47652 -0.45105 -0.43038 -0.40910 -0.35427 -0.33171 -0.32399 -0.31330 -0.30931 -0.29664 -0.28629 -0.28253 -0.27792 -0.27386 -0.08548 -0.06420 -0.03083 -0.02052 0.00302 0.03192 0.05575 0.08812 0.10320 0.14398 0.19919 0.22312 0.23511 0.25372 0.26847 0.29656 0.39074 0.47772 0.49538 0.52864 0.55182 0.55284 0.58832 0.59433 0.60033 0.63779 0.65959 0.66743 0.67266 0.68478 0.70433 0.73977 0.75142 0.78175 0.78842 0.83118 0.85227 0.87015 0.92038 0.95751 1.04621 1.08594 1.13342 1.42148 1.55204 5.05160 5.08735 5.12780 5.82559 5.83645 5.83987 5.84827 5.85181 5.85421 5.85984 5.86506 5.87052 7.23047 8.54779 8.64976 8.70474 22.42087 22.48349 41.46883 41.49697 191.48755 217.41296 217.53323 217.59497 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.76255 -100.75446 -100.74099 -88.34546 -18.77566 -18.77488 -10.05799 -10.00657 -9.24305 -9.23447 -9.22089 -7.95078 -7.06927 -7.06132 -7.05486 -7.05387 -7.04780 -7.04587 -7.04517 -7.03239 -7.03136 -5.97029 -5.96721 -5.96613 -1.11642 -0.99216 -0.90787 -0.85721 -0.81424 -0.75050 -0.67644 -0.58195 -0.55213 -0.49571 -0.48518 -0.47652 -0.45105 -0.43038 -0.40910 -0.35427 -0.33171 -0.32399 -0.31330 -0.30931 -0.29664 -0.28629 -0.28253 -0.27792 -0.27386 -0.08548 -0.06420 -0.03083 -0.02052 0.00302 0.03192 0.05575 0.08812 0.10320 0.14398 0.19919 0.22312 0.23511 0.25372 0.26847 0.29656 0.39074 0.47772 0.49538 0.52864 0.55182 0.55284 0.58832 0.59433 0.60033 0.63779 0.65959 0.66743 0.67266 0.68478 0.70433 0.73977 0.75142 0.78175 0.78842 0.83118 0.85227 0.87015 0.92038 0.95751 1.04621 1.08594 1.13342 1.42148 1.55204 5.05160 5.08735 5.12780 5.82559 5.83645 5.83987 5.84827 5.85181 5.85421 5.85984 5.86506 5.87052 7.23047 8.54779 8.64976 8.70474 22.42087 22.48349 41.46883 41.49697 191.48755 217.41296 217.53323 217.59497 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00018 -0.00004 0.00000 0.00153 0.00000 0.00015 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00113 -0.00099 0.01916 0.00030 -0.02363 0.01276 -0.00966 0.00749 -0.00309 0.00923 -0.00023 0.00625 0.00494 -0.00004 0.00127 -0.00015 0.00013 -0.00022 0.00044 0.00138 -0.00005 0.00019 -0.00007 0.00052 0.00046 -0.00156 -0.01016 -0.00033 -0.00088 0.00206 0.00217 -0.00343 0.00224 -0.00172 -0.00174 0.00370 0.00149 0.00465 0.00040 -0.00042 0.00548 -0.00486 0.00540 -0.01249 -0.00602 -0.01233 -0.00299 0.00376 0.00228 -0.00100 0.00220 0.00503 -0.00429 -0.00150 0.00327 0.00095 0.00302 0.00701 -0.00241 -0.00184 0.00379 -0.01039 -0.01441 -0.00241 0.01044 0.00170 0.00881 -0.00402 0.00334 -0.00062 -0.00093 -0.00089 0.00003 -0.00084 -0.00123 -0.00177 -0.00240 -0.00027 0.00047 0.00176 -0.00163 0.00077 0.00626 0.07054 0.07844 -0.03333 -0.00050 0.00031 0.00022 -0.00009 -0.00476 -0.95454 -1.09616 0.42894 0.67118 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.32925 -0.00051 -0.00010 0.00001 0.00436 0.00000 0.00042 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74386 1.22398 0.97454 1.01132 1.09521 0.90407 1.80211 1.78422 1.80134 0.22701 0.22856 0.22687 0.91845 0.69088 0.91227 0.93002 0.50582 0.86995 0.74387 1.22396 0.97482 1.01083 1.09975 0.90612 1.79092 1.79466 1.80167 0.22813 0.22750 0.22678 0.77490 0.82585 0.91713 0.68065 0.72067 0.86844 0.74385 1.22400 0.97438 1.01139 1.09589 0.91442 1.78397 1.80221 1.80139 0.22876 0.22706 0.22710 0.68611 0.92001 0.91023 0.54614 0.91174 0.88514 0.74093 1.22755 0.97462 1.00738 1.15650 0.33361 1.79974 1.80037 1.80066 0.20893 0.20798 0.20738 0.74194 0.75325 0.76018 0.46762 0.34440 0.24492 1.13259 0.85900 0.96096 1.03471 1.22851 1.23110 0.93410 0.46073 0.45604 0.23937 1.13258 0.85902 0.95951 1.03401 1.21882 1.00343 1.17383 0.45768 0.28764 0.42409 1.17430 0.81385 0.71434 0.93254 0.85531 0.80001 0.99853 0.13145 0.09900 0.30685 1.17416 0.81409 0.72491 0.84626 0.78879 0.95836 0.97781 0.06944 0.17540 0.21349 0.50049 0.12594 0.50135 0.18028 0.50302 0.19339 -0.7902 -3.7296 3.7504 5.3479 -75.3330 -78.4174 -76.4916 -3.3380 0.0550 -2.6248 1.4143 -1.6700 0.2557 -3.3380 0.0550 -2.6248 12.2757 7.2251 12.7960 2.5693 11.0735 -2.5154 3.2900 3.9381 -7.3519 -1.7972 -1579.3468 -535.9411 -209.4620 2.1032 -4.5194 -2.4264 0.5132 1.6606 1.3860 -350.3732 -296.0740 -127.3538 -4.4229 3.2739 0.3620 0 0 0 0 0 0 0 0 0 0 0 194.44420000000002 AuxInfo=1/0/N:8,7,3,1,2,5,6,4/E:(4,5)(6,7)/CRV:6.1,7.1/rA:11ClClClSO1O1CCHHH/rB:;;;s4;s4;s1s2s4;s3s4;s7;s8;s8;/rC:;;;;;;;;;;; 0.000000 3.069541 0.000000 4.056241 3.963719 0.000000 3.171253 3.188851 3.165842 0.000000 4.500134 3.309985 3.532970 1.621454 0.000000 3.626939 4.477522 4.483463 1.633437 2.852136 0.000000 1.835053 1.810040 3.856315 2.061653 2.991202 2.925024 0.000000 3.442918 4.148102 1.821687 1.979361 2.963574 2.851407 3.252621 0.000000 2.431743 2.436880 4.880140 2.512028 3.338028 2.875151 1.098933 4.061425 0.000000 2.906709 4.443771 2.445247 2.493857 3.820265 2.950415 3.290147 1.096500 4.063522 0.000000 4.450955 5.053806 2.440096 2.455540 3.149598 2.996911 4.145387 1.098350 4.823454 1.847183 0.000000 0.9569225 0.7847262 0.7145993 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= 111 111 111 111 111 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 2485 NPrTT= 11199 LenC2= 2177 LenP2D= 6642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 9.12D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 11 MxSgA2= 11. 1 Closed 1 0 1 -2005.42871572914 -2003.80743027559 1.621285453556 -2005.15828120089 -1.350850925304 -2005.81411114026 -0.655829939372 -2005.80790334687 0.006207793389 -2005.81684648334 -0.008943136467 -2005.82226642077 -0.005419937429 -2005.82242097263 -0.000154551863 -2005.82243324123 -0.000012268598 -2005.82243556424 -0.000002323010 -2005.82253163526 -0.000096071017 -2005.82253178760 -0.000000152339 -2005.82253170670 0.000000080897 -2005.82253184356 -0.000000136859 -2005.82253185851 -0.000000014954 -2005.82253185940 -0.000000000889 -2005.82253185950 -0.000000000099 -2005.82253185947 0.000000000032 -2005.82253185948 -0.000000000015 -2005.82253186 19 2.001907194374e+03 -6.340012749966e+03 1.541657822855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25652707. IVT= 61760 IEndB= 61760 NGot= 939524096 MDV= 914811606 LenX= 914811606 LenY= 914797241 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.10875284e-01 -1.46735137e+00 1.47552256e+00 1 2 3 4 5 6 7 8 9 10 11 17 17 17 16 8 8 6 6 1 1 1 -0.007767004 -0.040765198 -0.007534478 -0.026446970 0.022723133 -0.005672592 0.034234717 0.006535654 -0.008380127 -0.000667653 -0.074350679 0.049535727 -0.002381141 -0.016346573 -0.178567141 0.027591499 0.161251779 0.080182033 -0.037953294 -0.010907844 0.035275558 0.017408318 -0.044735688 0.027819615 0.000335714 0.000362901 0.003215264 -0.003359081 -0.004190076 -0.000841690 -0.000995106 0.000422591 0.004967830 0.178567141 0.050330364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2005.91296520507 -2005.91299171491 -0.000026509835 -2005.91298427665 0.000007438262 -2005.91299243842 -0.000008161772 -2005.91299253703 -0.000000098617 -2005.91299267041 -0.000000133378 -2005.91299267366 -0.000000003250 -2005.91299267387 -0.000000000204 -2005.91299267388 -0.000000000019 -2005.91299267390 -0.000000000016 -2005.91299267 10 2.000101325847e+03 -6.249136946598e+03 1.497976679059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25652707. IVT= 61760 IEndB= 61760 NGot= 939524096 MDV= 914811606 LenX= 914811606 LenY= 914797241 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= 7021 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.760110 -100.756252 -100.745700 -88.310119 -18.797066 -18.793476 -10.067787 -10.022761 -9.238592 -9.234730 -9.224127 -7.903104 -7.064911 -7.061267 -7.050825 -7.050697 -7.049794 -7.046671 -7.045917 -7.036333 -7.034981 -5.923214 -5.920746 -5.920098 -0.994796 -0.907066 -0.867763 -0.831302 -0.800831 -0.704754 -0.654124 -0.592651 -0.491384 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-0.00489 0.00616 0.01418 -0.00798 0.00083 0.00028 -0.00507 0.00119 0.01305 0.02442 -0.01010 -0.00871 0.03946 0.00206 0.03464 0.02453 0.00429 0.02597 0.00014 -0.00676 0.00717 0.00086 0.00701 0.00442 0.00006 -0.00001 0.00003 0.00003 -0.00003 -0.00010 0.00078 0.00415 0.00184 -0.00032 0.00072 0.00055 0.00018 0.00000 0.00142 0.00054 -0.00058 0.00027 0.00054 -0.00020 -0.00187 0.00042 -0.00075 -0.00002 -0.00444 0.00062 -0.00476 -0.02612 0.00267 -0.00585 -0.01638 -0.01617 0.03668 0.03888 0.05301 0.03030 -0.05469 0.08679 -0.03495 0.03735 -0.04088 0.03713 0.01203 0.01534 -0.14991 -0.02293 0.00056 0.01098 0.05049 0.09648 0.05722 0.08177 -0.13835 -0.03669 -0.18526 -0.18819 -1.56976 -0.04959 1.56488 -0.39913 0.29024 -0.11962 -0.18024 -0.17251 1.40116 -0.11397 -0.08945 -0.44705 0.39809 -0.05065 -0.27816 -0.00522 0.13888 0.24599 0.08595 -0.12956 -0.40314 0.05023 0.56932 -0.02163 -0.57382 -0.66993 -0.22186 -0.54079 0.29631 -0.67368 -0.52512 0.82863 0.39584 1.37910 2.18472 -0.84747 0.05285 -0.23297 0.06953 -0.04585 -0.04898 0.00606 -0.00850 -0.01849 0.09626 -0.02506 -0.04746 -0.21188 0.06537 0.08609 -0.04208 -0.05731 -0.05432 -0.11562 -0.03766 -0.18445 -0.00467 0.00454 -0.00613 -0.01198 -0.00973 -0.02256 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74387 1.22397 0.97471 1.01150 1.09781 0.91033 1.80218 1.78641 1.79787 0.22738 0.22851 0.22753 0.91507 0.71648 0.86297 0.95005 0.60051 0.83577 0.74388 1.22396 0.97481 1.01136 1.10187 0.90484 1.80120 1.80324 1.78190 0.22735 0.22683 0.22875 0.90439 0.93448 0.66044 0.91008 0.92727 0.49698 0.74386 1.22399 0.97441 1.01191 1.09611 0.91377 1.80317 1.79827 1.78523 0.22731 0.22772 0.22850 0.92828 0.86579 0.70288 0.95682 0.86025 0.58513 0.74110 1.22729 0.97827 1.00582 1.15300 0.55724 1.79749 1.79696 1.79596 0.21065 0.20979 0.20808 0.68949 0.69187 0.69898 0.54954 0.44181 0.25198 1.13292 0.85885 0.98539 1.02246 1.19957 1.06786 0.97630 0.48947 0.40676 0.36479 1.13290 0.85889 0.98156 1.02397 1.21677 1.19983 0.82964 0.50715 0.48778 0.28973 1.17477 0.81380 0.73403 0.91523 0.84152 0.82100 0.78810 0.24218 0.16385 0.12834 1.17452 0.81406 0.73803 0.85196 0.90561 0.84329 0.81887 0.24700 0.15753 0.11376 0.49762 0.12039 0.49914 0.18432 0.49994 0.16325 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl S O O C C H H H 0.087080 0.136355 0.066590 0.994685 -0.504368 -0.528230 -0.622821 -0.664632 0.381990 0.316539 0.336812 0.00000 -2.01752433e-01 -1.14508683e+00 2.42010192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5128 -2.9105 0.6151 3.0187 -68.4412 -80.3585 -81.6349 -4.6472 1.5253 -2.5657 8.3704 -3.5469 -4.8234 -4.6472 1.5253 -2.5657 39.7159 74.1443 -19.7545 6.5485 31.6003 8.7298 6.7086 14.2969 3.9825 -3.6309 -990.1853 -732.3290 -654.7745 -26.4313 21.7546 -22.0553 -42.9639 12.5487 -49.3259 -295.1868 -270.9295 -228.9332 -10.7228 2.4986 -14.7202 0 -2005.9129927 4.247E-9 5.096E-5 6.2231538,-2.6370666,-3.5860873,-3.4550578,1.1339907,-1.9075149 C01 [X(C2H3Cl3O2S1)] -0.2017524 -1.1450868 0.2420102 @ 0.000013262 0.000002340 0.000010492 -0.000018979 -0.000011473 -0.000025395 0.000002192 0.000000644 -0.000006966 -0.000000061 0.000010156 0.000217867 0.000019251 0.000038922 -0.000085670 -0.000000758 -0.000028835 -0.000146175 -0.000042356 -0.000012733 0.000034482 0.000013895 -0.000023229 0.000020448 0.000000625 0.000000000 0.000002883 0.000009727 0.000002472 -0.000004634 0.000003202 0.000021737 -0.000017331 194.44420000000002 AuxInfo=1/0/N:8,7,3,1,2,5,6,4/E:(4,5)(6,7)/CRV:6.1,7.1/rA:11ClClClSO1O1CCHHH/rB:;;;s4;s4;s1s2s4;s3s4;s7;s8;s8;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000149213 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H3Cl3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.44420000000002 0 1 AuxInfo=1/0/N:8,7,3,1,2,5,6,4/E:(4,5)(6,7)/CRV:6.1,7.1/rA:11ClClClSO1O1CCHHH/rB:;;;s4;s4;s1s2s4;s3s4;s7;s8;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25898.inp" -scrdir="/scratch/" chk=000149213-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 000149213 1 2 3 4 5 6 7 8 9 10 11 35 35 35 32 16 16 12 12 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 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 (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| 0.000143 0.000062 0.081195 0.029319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.282379e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.1458939280 118 252 118 49 49 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 194.44420000000002 AuxInfo=1/0/N:8,7,3,1,2,5,6,4/E:(4,5)(6,7)/CRV:6.1,7.1/rA:11ClClClSO1O1CCHHH/rB:;;;s4;s4;s1s2s4;s3s4;s7;s8;s8;/rC:;;;;;;;;;;; 0.000000 3.069541 0.000000 4.056241 3.963720 0.000000 3.171253 3.188851 3.165842 0.000000 4.500135 3.309985 3.532970 1.621454 0.000000 3.626939 4.477522 4.483464 1.633438 2.852137 0.000000 1.835053 1.810040 3.856316 2.061653 2.991201 2.925024 0.000000 3.442918 4.148101 1.821688 1.979360 2.963573 2.851406 3.252621 0.000000 2.431744 2.436880 4.880140 2.512027 3.338028 2.875152 1.098933 4.061425 0.000000 2.906709 4.443771 2.445248 2.493857 3.820264 2.950415 3.290147 1.096500 4.063522 0.000000 4.450955 5.053806 2.440096 2.455540 3.149597 2.996910 4.145387 1.098350 4.823453 1.847183 0.000000 C2H3Cl3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 194.44420000000002 AuxInfo=1/0/N:8,7,3,1,2,5,6,4/E:(4,5)(6,7)/CRV:6.1,7.1/rA:11ClClClSO1O1CCHHH/rB:;;;s4;s4;s1s2s4;s3s4;s7;s8;s8;/rC:;;;;;;;;;;; 0.9569224 0.7847261 0.7145992 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= 2485 NPrTT= 11199 LenC2= 2177 LenP2D= 6642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 9.12D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 11 MxSgA2= 11. 1 Closed 1 0 1 -2005.46740163131 -2002.74453882173 2.722862809582 -2004.59709894125 -1.852560119523 -2005.87429396269 -1.277195021441 -2005.86637946605 0.007914496648 -2005.90642025687 -0.040040790820 -2005.90786858651 -0.001448329647 -2005.91223407236 -0.004365485843 -2005.91247222078 -0.000238148421 -2005.91272989759 -0.000257676814 -2005.91287781382 -0.000147916224 -2005.91290371011 -0.000025896296 -2005.91290503282 -0.000001322706 -2005.91300063905 -0.000095606228 -2005.91300076669 -0.000000127648 -2005.91300067076 0.000000095937 -2005.91300077232 -0.000000101561 -2005.91300077345 -0.000000001128 -2005.91300077429 -0.000000000847 -2005.91300077440 -0.000000000106 -2005.91300077440 -0.000000000003 -2005.91300077441 -0.000000000004 -2005.91300077 22 2.000101408365e+03 -6.249137125382e+03 1.497976822315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25652895. IVT= 61948 IEndB= 61948 NGot= 939524096 MDV= 914811418 LenX= 914811418 LenY= 914797053 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= 7021 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25604040. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 9.39D-15 2.78D-09 XBig12= 2.28D+02 1.13D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 9.39D-15 2.78D-09 XBig12= 1.57D+02 2.64D+00. 33 vectors produced by pass 2 Test12= 9.39D-15 2.78D-09 XBig12= 1.19D+00 1.89D-01. 33 vectors produced by pass 3 Test12= 9.39D-15 2.78D-09 XBig12= 6.16D-03 1.47D-02. 33 vectors produced by pass 4 Test12= 9.39D-15 2.78D-09 XBig12= 3.15D-06 2.38D-04. 11 vectors produced by pass 5 Test12= 9.39D-15 2.78D-09 XBig12= 3.80D-10 2.52D-06. 3 vectors produced by pass 6 Test12= 9.39D-15 2.78D-09 XBig12= 5.57D-14 4.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 179 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.897 -3.152 87.424 -0.386 -6.359 85.526 148.461 -14.677 212.910 -17.247 -35.779 226.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT213.400S 2017-07-30T23:30:39.000+02:00 -100.76009 -100.75626 -100.74570 -88.31012 -18.79706 -18.79347 -10.06778 -10.02276 -9.23858 -9.23473 -9.22413 -7.90310 -7.06490 -7.06127 -7.05081 -7.05070 -7.04978 -7.04668 -7.04592 -7.03633 -7.03498 -5.92321 -5.92074 -5.92010 -0.99479 -0.90706 -0.86776 -0.83130 -0.80083 -0.70475 -0.65412 -0.59265 -0.49138 -0.47903 -0.45884 -0.44703 -0.44486 -0.43244 -0.40889 -0.34138 -0.32492 -0.32345 -0.31422 -0.31010 -0.29901 -0.27446 -0.26908 -0.26280 -0.25597 -0.13506 -0.09898 -0.08266 -0.06447 -0.04919 -0.04380 0.02079 0.07772 0.09557 0.13418 0.20637 0.22203 0.23082 0.25298 0.25387 0.28779 0.40485 0.44852 0.47929 0.52625 0.53986 0.55645 0.56629 0.60199 0.61456 0.62603 0.63980 0.67265 0.67770 0.68953 0.72462 0.73346 0.73829 0.75660 0.77279 0.77525 0.82039 0.86792 0.89643 0.92614 1.02053 1.08156 1.10141 1.30807 1.42272 5.04238 5.05357 5.06977 5.81705 5.81930 5.82636 5.84973 5.85429 5.85704 5.86230 5.86917 5.87281 7.20578 8.52560 8.58356 8.65125 22.39985 22.43571 41.36890 41.39266 191.42731 217.39012 217.45000 217.52666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl S O O C C H H H 0.087022 0.136336 0.066601 0.994562 -0.504350 -0.528215 -0.622702 -0.664543 0.381983 0.316515 0.336791 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl Cl S O O C C 0.087022 0.136336 0.066601 0.994562 -0.504350 -0.528215 -0.240718 -0.011238 0.00000 2.66747391e-01 -6.85850995e-01 -9.32095284e-01 8.08965329e+01 -3.15217013e+00 8.74244766e+01 -3.86439187e-01 -6.35874427e+00 8.55260692e+01 -7.0272 0.0006 0.0020 0.0037 5.6877 7.8086 27.9875 44.2962 103.4082 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 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 27.9473 44.2864 103.4062 125.5061 161.6211 177.3759 217.2132 264.2415 278.5864 286.6628 380.6215 460.2532 566.6987 641.3658 709.4309 731.3717 797.8116 834.7992 954.3313 1085.7636 1110.3330 1175.4754 1214.9753 1364.4505 3080.8892 3124.5075 3201.3255 17.7347 15.9192 9.3136 16.0366 5.1899 9.3161 15.2823 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0.519699e+01 0.715752 1.648080 3 0.254540e+01 0.405756 0.934288 4 0.220128e+01 0.342675 0.789039 5 0.184651e+01 0.266351 0.613297 6 0.173875e+01 0.240238 0.553169 7 0.153981e+01 0.187466 0.431657 8 0.138771e+01 0.142300 0.327658 9 0.135264e+01 0.131182 0.302058 10 0.133465e+01 0.125367 0.288668 11 0.118953e+01 0.075376 0.173560 12 0.112170e+01 0.049877 0.114847 13 0.106942e+01 0.029148 0.067116 0.100000e+01 0.000000 0.000000 0.107766e+09 8.032480 18.495469 0.118479e+07 6.073640 13.985073 000149213 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6780 -1.7433 -2.3691 3.0185 -69.3451 -84.6006 -78.8646 2.6394 5.5735 -0.1277 8.2583 -6.9971 -1.2612 2.6394 5.5735 -0.1277 -6.2183 -32.9931 -14.4136 10.3920 7.9524 -4.4916 4.7774 -11.0342 9.2993 3.3678 -981.6696 -780.0491 -575.4910 -7.9892 11.2841 20.6714 7.2950 8.3882 -13.8629 -284.5477 -267.3543 -223.2017 -5.9415 -0.7634 0.0910 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