Gaussian 09 GINC-KIMIK2199 CBGUSER 000011677 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.2031 0 1 AuxInfo=1/0/N:10,8,9,6,7,1,2,3,4,5/E:(4,5)(6,7)(8,9,10)/rA:11ClClClClClClClCCCH/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s10;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-92622.inp" -scrdir="/scratch/" chk=000011677.chk nprocshared=24 mem=100GB #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 000011677 1 2 3 4 5 6 7 8 9 10 11 35 35 35 35 35 35 35 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 3 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 7 8 8 10 8 8 9 9 9 10 10 9 10 11 1.818 1.84 1.8183 1.8049 1.8051 1.8063 1.789 1.5739 1.5638 1.0938 estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 9 3 3 3 4 4 5 6 6 6 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 2 9 10 9 10 10 4 5 8 5 8 8 7 8 11 8 11 11 105.5012 109.8153 109.8051 107.9468 106.6878 116.4627 104.896 106.7137 112.2139 106.8804 114.0898 111.5156 106.1232 113.2639 105.4756 115.0845 105.9836 110.2173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 4 5 3 4 5 3 4 5 6 7 11 6 7 11 6 7 11 54.4359 -64.6914 174.0995 -60.1032 -179.2305 59.5603 -179.9971 60.8756 -60.3335 -56.8832 65.4612 -174.7773 56.9772 179.3216 -60.917 177.5447 -60.1109 59.6505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4095 NPrTT= 17597 LenC2= 3328 LenP2D= 9442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.25D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00564 0.01287 0.04842 0.06149 0.06990 0.07358 0.08877 0.10141 0.14308 0.15880 0.18607 0.20828 0.22024 0.23769 0.24202 0.24638 0.24825 0.25347 0.25585 0.25696 0.26046 0.26439 0.29001 0.30609 0.34306 0.40667 0.56579 RFO step: Lambda=-3.29495881D-07. 1 2 0.00066210 0.00000025 0.00000028 0.00000021 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 3.49649 3.56873 3.50812 3.49847 3.53602 3.51437 3.50382 2.98731 2.94696 2.07315 1.89804 1.90160 1.94184 1.86118 1.81937 2.03457 1.86180 1.89544 1.93753 1.89104 1.97721 1.89873 1.89014 1.93924 1.85735 1.99348 1.86212 1.91511 1.15801 -0.93629 -3.04044 -0.88778 -2.98209 1.19695 -2.91035 1.27853 -0.82562 -0.99303 1.15137 -3.04217 1.04970 -3.08909 -0.99945 3.09538 -1.04341 1.04623 -0.00005 0.00017 -0.00014 0.00001 0.00006 -0.00013 0.00010 0.00007 0.00006 0.00002 0.00002 -0.00003 -0.00006 -0.00005 -0.00006 0.00017 -0.00001 0.00001 -0.00005 -0.00004 0.00003 0.00005 -0.00004 -0.00003 0.00004 0.00007 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00020 0.00022 -0.00020 -0.00002 -0.00003 -0.00020 0.00016 -0.00005 -0.00003 0.00000 0.00001 0.00010 -0.00005 -0.00014 -0.00008 0.00013 0.00018 0.00002 0.00004 -0.00010 0.00002 -0.00016 0.00002 0.00004 0.00003 0.00014 -0.00013 -0.00010 0.00009 -0.00018 0.00003 0.00009 -0.00018 0.00004 0.00022 -0.00005 0.00017 0.00008 0.00023 0.00008 0.00002 0.00018 0.00003 -0.00013 0.00002 -0.00013 -0.00025 0.00093 -0.00062 0.00008 0.00048 -0.00043 0.00050 0.00017 0.00009 0.00004 -0.00016 0.00004 0.00010 -0.00023 -0.00030 0.00049 -0.00017 0.00020 -0.00015 -0.00009 -0.00020 0.00041 -0.00036 -0.00004 0.00063 -0.00028 -0.00018 0.00030 -0.00101 -0.00055 -0.00059 -0.00071 -0.00026 -0.00030 -0.00045 0.00001 -0.00003 0.00046 -0.00028 -0.00048 0.00014 -0.00059 -0.00079 -0.00009 -0.00082 -0.00103 -0.00045 0.00114 -0.00082 0.00005 0.00044 -0.00063 0.00066 0.00012 0.00005 0.00004 -0.00014 0.00014 0.00005 -0.00037 -0.00039 0.00062 0.00002 0.00022 -0.00011 -0.00018 -0.00018 0.00025 -0.00035 -0.00001 0.00066 -0.00014 -0.00031 0.00019 -0.00092 -0.00073 -0.00056 -0.00062 -0.00043 -0.00026 -0.00023 -0.00004 0.00013 0.00053 -0.00004 -0.00040 0.00017 -0.00041 -0.00076 -0.00023 -0.00080 -0.00116 3.49604 3.56987 3.50730 3.49852 3.53647 3.51375 3.50447 2.98743 2.94701 2.07319 1.89790 1.90173 1.94189 1.86081 1.81898 2.03519 1.86182 1.89566 1.93742 1.89085 1.97703 1.89898 1.88979 1.93924 1.85801 1.99334 1.86181 1.91530 1.15709 -0.93703 -3.04100 -0.88840 -2.98252 1.19669 -2.91058 1.27848 -0.82549 -0.99249 1.15133 -3.04257 1.04986 -3.08950 -1.00021 3.09515 -1.04421 1.04508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000058 0.002107 0.000662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.919676e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 7 8 8 10 8 8 9 9 9 10 10 9 10 11 1.8503 1.8885 1.8564 1.8513 1.8712 1.8597 1.8541 1.5808 1.5595 1.0971 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 2 2 9 3 3 3 4 4 5 6 6 6 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 2 9 10 9 10 10 4 5 8 5 8 8 7 8 11 8 11 11 108.7499 108.9535 111.2595 106.6377 104.2424 116.572 106.6735 108.6008 111.0122 108.3484 113.2858 108.7892 108.2971 111.1105 106.4181 114.2182 106.6919 109.7275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 4 5 3 4 5 3 4 5 6 7 11 6 7 11 6 7 66.3493 -53.6456 -174.2043 -50.8663 -170.8611 68.5801 -166.7509 73.2543 -47.3045 -56.8963 65.9689 -174.3037 60.1432 -176.9917 -57.2642 177.3521 -59.7827 -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 0 284.2031 AuxInfo=1/0/N:10,8,9,6,7,1,2,3,4,5/E:(4,5)(6,7)(8,9,10)/rA:11ClClClClClClClCCCH/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s10;/rC:;;;;;;;;;;; 0.000000 2.911821 0.000000 3.269675 3.310534 0.000000 3.434787 4.452818 2.872495 0.000000 4.426638 3.280554 2.907322 2.899722 0.000000 3.308919 3.247137 5.618338 5.065795 4.956471 0.000000 3.447072 4.423615 5.058398 3.091718 4.156767 2.873657 0.000000 1.818022 1.839967 2.819105 2.837969 2.796379 2.817765 2.831623 0.000000 2.778929 2.765398 1.818287 1.804925 1.805126 4.275932 3.387861 1.573928 0.000000 2.770812 2.735619 4.272936 3.387421 3.324812 1.806322 1.788953 1.563840 2.667676 0.000000 3.744160 2.916013 4.606077 3.758022 2.928875 2.348124 2.339765 2.196444 2.926429 1.093837 0.000000 0.6576199 0.4415662 0.3824899 -100.73360 -100.73164 -10.11192 -10.09058 -10.05582 -9.23116 -9.22457 -9.22298 -9.22137 -9.22136 -9.21406 -9.21148 -7.05781 -7.05155 -7.04987 -7.04842 -7.04826 -7.04272 -7.04221 -7.04057 -7.03821 -7.03578 -7.03555 -7.03435 -7.03422 -7.03272 -7.03261 -7.03250 -7.03245 -7.02541 -7.02520 -7.02288 -7.02260 -0.92889 -0.88240 -0.84410 -0.80431 -0.79111 -0.78326 -0.77808 -0.69393 -0.62782 -0.55307 -0.50560 -0.48506 -0.48365 -0.45560 -0.43668 -0.42426 -0.40917 -0.34745 -0.33745 -0.33292 -0.32292 -0.32022 -0.31481 -0.30457 -0.30162 -0.29580 -0.29188 -0.28722 -0.28437 -0.27902 -0.26377 -0.10673 -0.09795 -0.09005 -0.05423 -0.04005 -0.03278 0.00111 0.08790 0.09338 0.12208 0.24930 0.26811 0.28341 0.29562 0.32151 0.33117 0.35512 0.36534 0.39693 0.41387 0.52548 0.53596 0.54946 0.56848 0.57937 0.58338 0.58613 0.59692 0.62210 0.63006 0.63967 0.65377 0.66842 0.67409 0.70069 0.70787 0.71008 0.73556 0.78211 0.79654 0.80986 0.82956 0.84379 0.87149 0.91324 0.93494 0.96916 1.03163 1.07867 1.08755 1.17326 5.79115 5.80385 5.81264 5.82115 5.82473 5.83296 5.84388 5.84751 5.85533 5.86089 5.87123 5.87376 5.87765 5.88199 5.88591 5.88853 5.90451 5.91324 5.93194 5.95280 5.96389 8.41342 8.60905 8.63751 8.68139 8.74743 8.77026 8.81094 22.33980 22.46974 22.50879 217.26846 217.48797 217.51512 217.56845 217.64261 217.66307 217.71078 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.75116 -100.74435 -100.74356 -100.74185 -100.74162 -100.73360 -100.73164 -10.11192 -10.09058 -10.05582 -9.23116 -9.22457 -9.22298 -9.22137 -9.22136 -9.21406 -9.21148 -7.05781 -7.05155 -7.04987 -7.04842 -7.04826 -7.04272 -7.04221 -7.04057 -7.03821 -7.03578 -7.03555 -7.03435 -7.03422 -7.03272 -7.03261 -7.03250 -7.03245 -7.02541 -7.02520 -7.02288 -7.02260 -0.92889 -0.88240 -0.84410 -0.80431 -0.79111 -0.78326 -0.77808 -0.69393 -0.62782 -0.55307 -0.50560 -0.48506 -0.48365 -0.45560 -0.43668 -0.42426 -0.40917 -0.34745 -0.33745 -0.33292 -0.32292 -0.32022 -0.31481 -0.30457 -0.30162 -0.29580 -0.29188 -0.28722 -0.28437 -0.27902 -0.26377 -0.10673 -0.09795 -0.09005 -0.05423 -0.04005 -0.03278 0.00111 0.08790 0.09338 0.12208 0.24930 0.26811 0.28341 0.29562 0.32151 0.33117 0.35512 0.36534 0.39693 0.41387 0.52548 0.53596 0.54946 0.56848 0.57937 0.58338 0.58613 0.59692 0.62210 0.63006 0.63967 0.65377 0.66842 0.67409 0.70069 0.70787 0.71008 0.73556 0.78211 0.79654 0.80986 0.82956 0.84379 0.87149 0.91324 0.93494 0.96916 1.03163 1.07867 1.08755 1.17326 5.79115 5.80385 5.81264 5.82115 5.82473 5.83296 5.84388 5.84751 5.85533 5.86089 5.87123 5.87376 5.87765 5.88199 5.88591 5.88853 5.90451 5.91324 5.93194 5.95280 5.96389 8.41342 8.60905 8.63751 8.68139 8.74743 8.77026 8.81094 22.33980 22.46974 22.50879 217.26846 217.48797 217.51512 217.56845 217.64261 217.66307 217.71078 -0.00001 0.00000 -0.00004 0.39718 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00012 0.00100 0.08249 -0.08274 -0.00011 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00138 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-0.10989 0.03144 -0.05432 0.07632 -0.18893 0.00727 -0.02671 0.01623 0.00142 -0.03549 -0.03744 -0.07412 0.02409 0.09088 -0.23054 -0.80675 0.34600 2.05414 0.34335 0.08817 -2.09794 -0.50995 0.51086 0.43502 -0.43469 0.52361 0.92012 0.81317 -0.13677 0.14581 0.14213 0.23471 0.05207 -0.17011 0.07274 -0.25535 0.56878 -0.37247 -0.19987 -0.39331 0.50461 0.42165 -0.93146 0.03678 0.43212 0.72765 0.48044 0.43822 -0.90866 -0.33118 0.20934 -0.38648 -1.39944 1.27741 0.15791 -1.45049 -1.01235 -1.41457 2.24597 0.00965 0.13463 0.09576 -0.00547 0.05396 0.08313 0.21675 -0.16088 0.13504 0.05902 -0.00210 0.03079 0.17194 0.00836 0.04254 0.01683 -0.07051 0.03856 0.14075 -0.00625 -0.04276 -0.16588 -0.01042 0.02222 0.11801 0.04068 -0.12010 -0.19114 -0.10367 0.16292 0.14758 -0.03348 -0.00271 0.00664 0.02167 0.01093 -0.01864 -0.04138 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S 0.74387 1.22396 0.97495 1.01076 1.09559 0.91481 1.80299 1.80290 1.78108 0.22676 0.22695 0.22933 0.93294 0.92982 0.64561 0.90343 0.91133 0.46654 0.74388 1.22396 0.97497 1.01091 1.09555 0.91306 1.80364 1.78298 1.80021 0.22680 0.22929 0.22729 0.94023 0.66829 0.89397 0.91978 0.53678 0.84127 0.74388 1.22395 0.97505 1.01074 1.09681 0.89951 1.78993 1.79767 1.79933 0.22838 0.22745 0.22729 0.76086 0.86212 0.88380 0.67178 0.77408 0.81892 0.74388 1.22395 0.97510 1.01051 1.09812 0.90044 1.80337 1.78340 1.80035 0.22682 0.22898 0.22711 0.93640 0.67664 0.89778 0.91525 0.50400 0.84139 0.74387 1.22396 0.97493 1.01086 1.09560 0.90219 1.80157 1.80366 1.78193 0.22699 0.22680 0.22910 0.91299 0.94037 0.65767 0.90738 0.91533 0.45949 0.74386 1.22398 0.97463 1.01119 1.09408 0.90899 1.78467 1.79931 1.80336 0.22887 0.22735 0.22702 0.69326 0.88248 0.93441 0.57255 0.83009 0.92916 0.74386 1.22398 0.97460 1.01105 1.09454 0.90868 1.80289 1.78322 1.80156 0.22706 0.22886 0.22710 0.92790 0.67591 0.91234 0.92431 0.51862 0.88711 1.17472 0.81378 0.71467 0.76795 0.87693 0.78487 0.77864 0.06970 0.16921 0.14481 1.17471 0.81373 0.70493 0.94518 0.84859 0.80470 0.79030 0.19620 0.19517 0.21006 1.17449 0.81393 0.71786 0.85674 0.79777 0.77233 0.98055 0.10983 0.07957 0.29263 0.50278 0.12363 0.1824 -0.1766 1.0135 1.0448 -109.0451 -106.0950 -103.2847 -0.0381 -1.0924 -0.0622 -2.9035 0.0466 2.8569 -0.0381 -1.0924 -0.0622 -0.6464 -2.0700 9.1921 0.3933 4.6146 0.2573 -2.2860 0.0045 -0.0954 -0.1182 -1941.4326 -1059.3251 -697.2312 -0.2555 -11.1385 -0.1111 18.6093 2.3589 -11.5711 -505.4113 -442.9159 -304.5155 -5.9590 -5.0820 0.6552 0 0 0 0 0 0 0 0 0 0 0 284.2031 AuxInfo=1/0/N:10,8,9,6,7,1,2,3,4,5/E:(4,5)(6,7)(8,9,10)/rA:11ClClClClClClClCCCH/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s10;/rC:;;;;;;;;;;; 0.000000 3.039112 0.000000 3.426404 3.176081 0.000000 3.303837 4.514789 2.974186 0.000000 4.485743 3.390023 3.027148 3.018219 0.000000 3.335643 3.233512 5.614377 5.202733 4.885975 0.000000 3.521883 4.488445 5.194255 3.255264 3.906558 3.010232 0.000000 1.850261 1.888490 2.837216 2.870571 2.811719 2.824820 2.870889 0.000000 2.796869 2.788350 1.856415 1.851309 1.871182 4.304872 3.408187 1.580815 0.000000 2.819194 2.728996 4.280344 3.540047 3.167524 1.859725 1.854141 1.559464 2.671405 0.000000 3.787751 2.847047 4.531410 3.984576 2.723250 2.411527 2.410371 2.188711 2.925094 1.097066 0.000000 0.6233923 0.4362683 0.3787973 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= 152 152 152 152 152 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 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= 4095 NPrTT= 17597 LenC2= 3315 LenP2D= 9396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.38D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -3334.43884534494 -3334.42506607787 0.013779267072 -3334.39508844763 0.029977630233 -3334.51826420712 -0.123175759489 -3334.53527650325 -0.017012296127 -3334.53686221373 -0.001585710482 -3334.53690553053 -0.000043316802 -3334.53690798705 -0.000002456518 -3334.53724158259 -0.000333595533 -3334.53724201549 -0.000000432907 -3334.53724174893 0.000000266560 -3334.53724209563 -0.000000346694 -3334.53724209993 -0.000000004299 -3334.53724210048 -0.000000000555 -3334.53724210052 -0.000000000042 -3334.53724210051 0.000000000010 -3334.53724210 16 3.325594675491e+03 -1.073333759097e+04 2.665665129296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81003605. IVT= 98204 IEndB= 98204 NGot= 13421772800 MDV= 13342778956 LenX= 13342778956 LenY= 13342753551 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.17472919e-02 -6.94805090e-02 3.98756273e-01 1 2 3 4 5 6 7 8 9 10 11 17 17 17 17 17 17 17 6 6 6 1 -0.001592347 -0.005316551 -0.019012573 0.002068670 0.012331524 0.011942299 0.009876036 0.018957924 -0.009924185 0.000201149 -0.021907724 -0.012720129 -0.002647530 0.000170130 0.028413622 -0.017101415 0.019207551 -0.002799616 -0.002712645 -0.029163066 -0.009621808 -0.003781974 -0.006867642 0.001643907 -0.003048354 0.002962914 -0.005393606 0.013507062 0.006854059 0.014425134 0.005231348 0.002770881 0.003046955 0.029163066 0.012204877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3334.54995363910 -3334.54997815610 -0.000024517007 -3334.54997582249 0.000002333611 -3334.54997953554 -0.000003713045 -3334.54997957668 -0.000000041140 -3334.54997959852 -0.000000021845 -3334.54997959906 -0.000000000536 -3334.54997959920 -0.000000000145 -3334.54997959925 -0.000000000045 -3334.54997960 9 3.325003222765e+03 -1.069022218122e+04 2.644510924693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81003605. IVT= 98204 IEndB= 98204 NGot= 13421772800 MDV= 13342778956 LenX= 13342778956 LenY= 13342753551 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.752436 -100.748020 -100.746027 -100.745010 -100.743569 -100.734909 -100.731893 -10.119419 -10.095766 -10.061756 -9.231070 -9.226783 -9.224673 -9.223610 -9.222162 -9.213693 -9.210529 -7.057833 -7.054024 -7.051915 -7.050673 -7.049197 -7.042862 -7.042381 -7.040410 -7.038105 -7.037976 -7.037479 -7.036135 -7.035793 -7.035079 -7.034828 -7.033785 -7.033404 -7.025414 -7.024966 -7.022091 -7.021800 -0.911993 -0.861770 -0.825177 -0.798183 -0.788611 -0.779043 -0.771850 -0.696405 -0.631869 -0.550148 -0.498002 -0.479395 -0.477806 -0.448507 -0.428662 -0.415473 -0.402627 -0.341261 -0.334859 -0.328257 -0.324313 -0.317608 -0.315201 -0.304140 -0.299153 -0.296315 -0.292357 -0.291099 -0.287305 -0.282787 -0.269151 -0.124115 -0.116836 -0.112001 -0.077611 -0.058078 -0.049543 -0.016157 0.082586 0.090774 0.119437 0.258401 0.273589 0.281767 0.294984 0.321752 0.327878 0.348196 0.356532 0.385584 0.419010 0.528007 0.533272 0.543871 0.566369 0.574395 0.581695 0.588073 0.594572 0.626017 0.632264 0.642234 0.661258 0.668729 0.676850 0.692610 0.702961 0.709921 0.730506 0.773520 0.790270 0.808165 0.824876 0.845939 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S 0.74388 1.22395 0.97508 1.01074 1.09824 0.91602 1.80298 1.80320 1.78020 0.22687 0.22696 0.22949 0.93150 0.93293 0.63283 0.91273 0.92004 0.48037 0.74388 1.22395 0.97508 1.01099 1.09727 0.91431 1.80385 1.78276 1.79965 0.22698 0.22953 0.22745 0.94056 0.66239 0.88548 0.93108 0.55458 0.85310 0.74389 1.22394 0.97516 1.01083 1.09986 0.90376 1.79065 1.79476 1.80082 0.22842 0.22787 0.22721 0.76832 0.82277 0.90213 0.69907 0.73804 0.86667 0.74389 1.22393 0.97521 1.01067 1.10132 0.90399 1.80304 1.78523 1.79796 0.22696 0.22893 0.22747 0.93093 0.69823 0.86521 0.92272 0.57042 0.80984 0.74388 1.22395 0.97509 1.01093 1.09765 0.90882 1.80252 1.80292 1.78085 0.22702 0.22708 0.22949 0.92341 0.92855 0.63983 0.93584 0.92089 0.49179 0.74387 1.22397 0.97478 1.01128 1.09545 0.91379 1.78530 1.79813 1.80315 0.22901 0.22762 0.22719 0.69844 0.86536 0.92980 0.60905 0.82845 0.93688 0.74387 1.22397 0.97478 1.01120 1.09620 0.91426 1.80260 1.78156 1.80248 0.22722 0.22927 0.22721 0.92258 0.65079 0.92165 0.93586 0.52688 0.92329 1.17481 0.81377 0.72035 0.76242 0.86964 0.76292 0.76887 0.04745 0.16960 0.15296 1.17489 0.81370 0.71170 0.93937 0.83029 0.77814 0.75694 0.15446 0.18346 0.21092 1.17463 0.81390 0.72128 0.86078 0.77604 0.73913 0.97276 0.10663 0.09503 0.25832 0.49902 0.13712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl Cl Cl C C C H 0.151990 0.137121 0.175843 0.174028 0.129509 0.098475 0.084323 -0.242780 -0.553873 -0.518500 0.363864 0.00000 1.28459371e-01 -1.87931385e-02 3.38055395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3265 -0.0478 0.8593 0.9204 -109.2765 -106.1077 -103.0783 -0.0676 -1.2071 0.3834 -3.1223 0.0465 3.0759 -0.0676 -1.2071 0.3834 2.2543 2.7129 9.8585 2.1793 7.1031 -0.1490 -2.3721 0.4368 -0.1521 -0.0622 -1929.6364 -1100.6441 -736.9799 1.7827 5.9183 4.3975 23.8005 16.6801 -5.1186 -505.3773 -451.9710 -319.0495 -3.4577 -1.6255 -1.7385 0 -3334.5499796 6.779E-9 9.742E-5 -2.3213844,0.0345551,2.2868293,-0.0502944,-0.8974372,0.285071 C01 [X(C3H1Cl7)] 0.1284594 -0.0187931 0.3380554 @ -0.000004827 0.000016037 0.000057099 0.000019101 0.000149111 0.000081183 -0.000103817 -0.000101928 0.000014929 0.000001090 -0.000015856 -0.000014937 0.000021669 -0.000046866 0.000051844 0.000116694 -0.000054894 -0.000000511 -0.000062486 -0.000082418 -0.000018664 -0.000001346 -0.000214158 -0.000188920 0.000159200 0.000136311 -0.000044240 -0.000180835 0.000246709 0.000043636 0.000035557 -0.000032048 0.000018581 284.2031 AuxInfo=1/0/N:10,8,9,6,7,1,2,3,4,5/E:(4,5)(6,7)(8,9,10)/rA:11ClClClClClClClCCCH/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s10;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000011677 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3HCl7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.2031 0 1 AuxInfo=1/0/N:10,8,9,6,7,1,2,3,4,5/E:(4,5)(6,7)(8,9,10)/rA:11ClClClClClClClCCCH/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s10;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4643.inp" -scrdir="/scratch/" chk=000011677-Freq.chk nprocshared=8 mem=21GB #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 000011677 1 2 3 4 5 6 7 8 9 10 11 35 35 35 35 35 35 35 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 3 3 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 (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| 0.000243 0.000098 0.001797 0.000708 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.718474e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.1580092577 158 328 158 69 69 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 0 284.2031 AuxInfo=1/0/N:10,8,9,6,7,1,2,3,4,5/E:(4,5)(6,7)(8,9,10)/rA:11ClClClClClClClCCCH/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s10;/rC:;;;;;;;;;;; 0.000000 3.039112 0.000000 3.426404 3.176082 0.000000 3.303837 4.514790 2.974186 0.000000 4.485743 3.390023 3.027148 3.018220 0.000000 3.335643 3.233512 5.614378 5.202733 4.885975 0.000000 3.521884 4.488445 5.194255 3.255265 3.906558 3.010232 0.000000 1.850261 1.888490 2.837216 2.870571 2.811719 2.824820 2.870889 0.000000 2.796868 2.788350 1.856415 1.851309 1.871183 4.304872 3.408187 1.580815 0.000000 2.819194 2.728996 4.280344 3.540048 3.167524 1.859725 1.854142 1.559465 2.671406 0.000000 3.787751 2.847047 4.531410 3.984576 2.723249 2.411527 2.410370 2.188711 2.925094 1.097065 0.000000 C3HCl7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 284.2031 AuxInfo=1/0/N:10,8,9,6,7,1,2,3,4,5/E:(4,5)(6,7)(8,9,10)/rA:11ClClClClClClClCCCH/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s10;/rC:;;;;;;;;;;; 0.6233923 0.4362682 0.3787973 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= 4095 NPrTT= 17597 LenC2= 3315 LenP2D= 9396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.38D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -3334.44666311599 -3334.41705146427 0.029611651718 -3334.38706602034 0.029985443932 -3334.52604628073 -0.138980260394 -3334.54755659298 -0.021510312252 -3334.54967328656 -0.002116693575 -3334.54975834420 -0.000085057645 -3334.54976446041 -0.000006116206 -3334.54997154021 -0.000207079798 -3334.54997147197 0.000000068238 -3334.54997115903 0.000000312943 -3334.54997203791 -0.000000878879 -3334.54997205506 -0.000000017159 -3334.54997205610 -0.000000001033 -3334.54997205611 -0.000000000016 -3334.54997205613 -0.000000000018 -3334.54997206 16 3.325003199696e+03 -1.069022198319e+04 2.644510802178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001325. IVT= 95924 IEndB= 95924 NGot= 2818572288 MDV= 2739580724 LenX= 2739580724 LenY= 2739555319 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= 12561 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= 2818572016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80909221. 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= 12561 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= 1.71D-14 2.78D-09 XBig12= 1.94D+02 4.11D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.71D-14 2.78D-09 XBig12= 3.32D+01 7.75D-01. 33 vectors produced by pass 2 Test12= 1.71D-14 2.78D-09 XBig12= 5.09D-01 1.27D-01. 33 vectors produced by pass 3 Test12= 1.71D-14 2.78D-09 XBig12= 1.82D-03 4.17D-03. 33 vectors produced by pass 4 Test12= 1.71D-14 2.78D-09 XBig12= 3.70D-06 2.99D-04. 13 vectors produced by pass 5 Test12= 1.71D-14 2.78D-09 XBig12= 1.18D-09 3.93D-06. 3 vectors produced by pass 6 Test12= 1.71D-14 2.78D-09 XBig12= 2.65D-13 6.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 181 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.826 0.213 108.985 -0.512 6.535 92.217 139.584 -0.217 224.757 -3.607 25.786 188.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT272.800S 2017-04-17T02:37:06.000+02:00 -100.75244 -100.74802 -100.74603 -100.74501 -100.74357 -100.73491 -100.73189 -10.11942 -10.09577 -10.06176 -9.23107 -9.22678 -9.22467 -9.22361 -9.22216 -9.21369 -9.21053 -7.05783 -7.05402 -7.05192 -7.05067 -7.04920 -7.04286 -7.04238 -7.04041 -7.03811 -7.03798 -7.03748 -7.03614 -7.03579 -7.03508 -7.03483 -7.03379 -7.03341 -7.02541 -7.02496 -7.02209 -7.02180 -0.91199 -0.86177 -0.82518 -0.79818 -0.78861 -0.77904 -0.77185 -0.69641 -0.63187 -0.55015 -0.49800 -0.47939 -0.47781 -0.44851 -0.42866 -0.41547 -0.40263 -0.34126 -0.33486 -0.32826 -0.32431 -0.31761 -0.31520 -0.30414 -0.29915 -0.29631 -0.29236 -0.29110 -0.28731 -0.28279 -0.26915 -0.12412 -0.11684 -0.11200 -0.07761 -0.05808 -0.04954 -0.01616 0.08259 0.09078 0.11944 0.25840 0.27359 0.28177 0.29498 0.32175 0.32788 0.34819 0.35653 0.38558 0.41901 0.52801 0.53327 0.54387 0.56637 0.57439 0.58170 0.58807 0.59457 0.62602 0.63226 0.64223 0.66126 0.66873 0.67685 0.69261 0.70296 0.70992 0.73051 0.77352 0.79026 0.80816 0.82488 0.84594 0.87183 0.91559 0.92744 0.96059 1.01868 1.04244 1.06049 1.17071 5.79150 5.80171 5.80609 5.80942 5.81174 5.83021 5.84180 5.85018 5.85832 5.86499 5.86854 5.87252 5.87566 5.88436 5.89050 5.89889 5.90285 5.90395 5.92960 5.95006 5.96164 8.41152 8.59045 8.62833 8.66460 8.73335 8.74461 8.76643 22.32709 22.45197 22.50056 217.26604 217.46089 217.50112 217.54514 217.61994 217.63051 217.65690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl Cl Cl C C C H 0.151986 0.137118 0.175848 0.174023 0.129511 0.098477 0.084319 -0.242764 -0.553888 -0.518494 0.363863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl Cl Cl Cl Cl C C C 0.151986 0.137118 0.175848 0.174023 0.129511 0.098477 0.084319 -0.242764 -0.553888 -0.154631 0.00000 1.25177599e-01 1.84118371e-02 -3.39315694e-01 9.18257931e+01 2.12531763e-01 1.08985361e+02 -5.11955943e-01 6.53533085e+00 9.22167712e+01 0.0033 0.0033 0.0035 5.5100 8.0538 9.2332 46.3376 76.6419 127.3825 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 46.3165 76.6344 127.3811 159.8348 169.6890 180.7766 204.3056 215.0005 221.3991 248.7660 264.2535 302.2935 320.6153 334.5886 371.2802 538.4978 612.9599 670.6796 692.8720 705.2637 770.2154 784.7696 944.2237 1035.1956 1184.8132 1254.4964 3142.0549 26.3814 32.0488 31.4228 33.4205 30.1981 30.9142 33.0093 29.9268 31.9437 28.6125 28.1407 29.2664 24.0481 29.9252 31.7556 9.1981 11.3558 12.3825 11.7968 10.2287 7.6904 9.7717 11.1292 9.6057 1.0797 1.1409 1.0871 0.0333 0.1109 0.3004 0.5030 0.5123 0.5952 0.8118 0.8151 0.9225 1.0432 1.1578 1.5757 1.4565 1.9738 2.5791 1.5715 2.5138 3.2816 3.3367 2.9976 2.6880 3.5457 5.8461 6.0649 0.8930 1.0579 6.3231 0.2110 0.1152 0.3490 0.1436 0.6699 0.2947 0.0559 0.2084 0.0485 0.0993 0.3008 0.3489 2.5855 1.4158 0.9682 50.2831 75.9600 138.5783 120.6844 65.8153 18.4916 41.9696 10.8429 11.6818 3.8981 2.2755 0.8916 17 17 17 17 17 17 17 6 6 6 1 -0.03 -0.07 0.01 0.03 -0.07 0.02 0.04 -0.02 -0.17 -0.06 -0.11 0.30 -0.11 0.29 0.09 -0.04 0.05 0.34 0.18 0.01 -0.58 0.00 -0.06 0.01 -0.03 0.01 0.05 -0.02 -0.15 -0.06 -0.12 -0.46 -0.06 -0.09 0.32 0.11 -0.01 -0.13 0.44 0.10 -0.10 -0.38 0.16 -0.14 0.18 -0.23 0.23 0.00 0.04 -0.09 -0.45 0.01 -0.09 0.10 0.00 0.00 0.09 0.01 -0.02 0.00 0.08 -0.04 -0.06 0.26 0.06 -0.03 0.03 0.40 -0.09 -0.07 0.15 -0.11 -0.21 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