Gaussian 09 GINC-KIMIK2119 CBGUSER 000147390 EM64L-G09RevD.01 20-Jul-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 233.86429999999996 0 1 AuxInfo=1/0/N:8,9,7,11,10,1,2,3,4,6,5/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.1/rA:11ClClClClOO1C3C3C3C3C3/rB:;;;;;s5;s1s7;s2s8;s5s6s9;s3s4s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23257.inp" -scrdir="/scratch/" chk=000147390.chk nprocshared=8 mem=21GB #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 000147390 1 2 3 4 5 6 7 8 9 10 11 35 35 35 35 16 16 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 0 0 0 0 0 0 0 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 5 6 7 7 8 9 8 9 11 11 7 10 10 8 11 9 10 1.7012 1.6864 1.741 1.7408 1.3941 1.3736 1.2203 1.4253 1.3369 1.3234 1.4658 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 7 5 5 8 1 1 7 2 2 8 5 5 6 3 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 8 11 11 7 9 9 8 10 10 6 9 9 4 7 7 105.2555 109.6177 121.5823 128.8001 124.8834 126.1601 108.9565 130.4288 123.2318 106.3394 124.799 109.8309 125.3701 116.0071 122.0013 121.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 10 10 7 7 5 5 11 11 5 5 8 8 1 1 7 7 2 2 8 8 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 7 7 10 10 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 8 11 6 9 1 9 1 9 3 4 3 4 2 10 2 10 5 6 5 6 0.0353 -179.9661 -179.9711 -0.0176 179.9776 -0.0418 -0.0209 179.9597 0.0015 179.9943 179.9997 -0.0075 0.0068 -179.9906 -179.9735 0.0291 179.9949 -0.0519 -0.0075 179.9458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 57 100 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= 3403 NPrTT= 16158 LenC2= 2890 LenP2D= 9280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.61D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01423 0.01729 0.02042 0.02199 0.02308 0.02606 0.02924 0.02924 0.14626 0.24807 0.25000 0.25000 0.25000 0.25164 0.28312 0.28860 0.30827 0.31646 0.34409 0.34805 0.36605 0.40498 0.44539 0.49939 0.58478 0.70795 0.95176 RFO step: Lambda=-3.16632819D-05 EMin= 1.42261853D-02 1 2 3 0.00158613 0.00000468 0.00000000 0.00000580 0.00000370 0.00000370 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.35618 3.34017 3.36836 3.37219 2.69571 2.76340 2.33110 2.76230 2.58430 2.59837 2.78920 1.89129 1.88197 2.06237 2.33884 2.20357 2.18505 1.89457 2.23019 2.13478 1.91821 2.12354 1.83873 2.32091 2.01342 2.10826 2.16151 -0.00059 3.14116 3.14034 0.00099 -3.14123 -0.00009 0.00018 3.14131 -0.00013 3.14154 -3.14152 0.00016 0.00004 -3.14131 -3.14110 0.00073 3.14075 0.00177 -0.00107 -3.14005 -0.00102 -0.00100 -0.00039 -0.00015 -0.00099 0.00221 -0.00003 0.00089 0.00092 0.00100 0.00010 0.00020 0.00027 -0.00034 0.00007 0.00066 -0.00046 -0.00020 0.00014 -0.00034 0.00020 0.00008 -0.00047 0.00039 -0.00018 -0.00048 0.00066 0.00002 0.00002 0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00005 -0.00007 0.00006 -0.00006 -0.00017 0.00082 -0.00091 -0.00001 -0.00043 0.00313 -0.00075 -0.00105 -0.00031 -0.00097 -0.00175 -0.00090 0.00027 0.00053 -0.00080 -0.00031 -0.00017 0.00049 -0.00071 0.00018 0.00053 -0.00084 -0.00039 0.00124 -0.00010 0.00030 -0.00020 -0.00008 -0.00007 -0.00017 0.00013 0.00006 -0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00007 0.00010 -0.00011 0.00023 -0.00014 0.00020 -0.00251 -0.00193 -0.00102 -0.00032 -0.00235 0.00566 -0.00022 0.00153 0.00118 0.00154 0.00030 -0.00033 0.00152 -0.00079 -0.00073 0.00206 -0.00109 -0.00097 0.00019 -0.00119 0.00100 -0.00078 -0.00122 0.00201 0.00002 -0.00147 0.00145 0.00187 0.00141 0.00390 -0.00315 -0.00112 0.00027 -0.00055 0.00084 0.00044 0.00018 -0.00018 -0.00043 -0.00020 -0.00093 -0.00157 -0.00231 0.00270 -0.00549 0.00339 -0.00481 -0.00268 -0.00110 -0.00192 -0.00033 -0.00278 0.00878 -0.00097 0.00048 0.00088 0.00057 -0.00144 -0.00122 0.00179 -0.00026 -0.00153 0.00175 -0.00127 -0.00048 -0.00053 -0.00101 0.00153 -0.00163 -0.00162 0.00324 -0.00008 -0.00116 0.00124 0.00179 0.00134 0.00372 -0.00301 -0.00106 0.00026 -0.00051 0.00081 0.00042 0.00018 -0.00018 -0.00042 -0.00021 -0.00091 -0.00151 -0.00221 0.00259 -0.00527 0.00324 -0.00461 3.35349 3.33907 3.36643 3.37186 2.69293 2.77218 2.33013 2.76279 2.58518 2.59894 2.78776 1.89007 1.88376 2.06211 2.33731 2.20532 2.18378 1.89409 2.22967 2.13377 1.91974 2.12191 1.83711 2.32415 2.01334 2.10709 2.16275 0.00120 -3.14069 -3.13913 -0.00202 3.14089 0.00017 -0.00033 -3.14106 0.00029 -3.14146 3.14149 -0.00027 -0.00017 3.14097 3.14057 -0.00148 -3.13985 -0.00350 0.00217 3.13852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002211 0.000525 0.004846 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.797775e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 7 7 8 9 8 9 11 11 7 10 10 8 11 9 10 1.776 1.7675 1.7825 1.7845 1.4265 1.4623 1.2336 1.4617 1.3676 1.375 1.476 -DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0022|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = 0.001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 7 5 5 8 1 1 7 2 2 8 5 5 6 3 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 8 11 11 7 9 9 8 10 10 6 9 9 4 7 7 108.363 107.8291 118.1653 134.0056 126.255 125.1939 108.551 127.7806 122.314 109.9054 121.67 105.3514 132.9784 115.3605 120.7942 123.8453 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0007 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 10 10 7 7 5 5 11 11 5 5 8 8 1 1 7 7 2 2 8 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 7 7 10 10 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 8 11 6 9 1 9 1 9 3 4 3 4 2 10 2 10 5 6 5 -0.0336 -180.0248 -180.0718 0.0569 180.0209 -0.0052 0.0101 -180.016 -0.0074 -180.0028 180.0042 0.0089 0.0024 180.0162 180.028 0.0419 -180.0484 0.1013 -0.0613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 233.86429999999996 AuxInfo=1/0/N:8,9,7,11,10,1,2,3,4,6,5/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.1/rA:11ClClClClOO1C3C3C3C3C3/rB:;;;;;s5;s1s7;s2s8;s5s6s9;s3s4s7;/rC:;;;;;;;;;;; 0.000000 3.421977 0.000000 4.996110 6.573263 0.000000 2.959294 5.861578 2.952818 0.000000 3.943667 3.932154 3.003484 4.004060 0.000000 5.025473 3.124108 5.258593 6.074964 2.299800 0.000000 2.774712 3.901410 2.699056 2.698783 1.394080 3.383271 0.000000 1.701160 2.736794 4.078302 3.173379 2.304202 3.406508 1.425348 0.000000 2.702230 1.686422 4.889597 4.471923 2.324119 2.389197 2.237971 1.323393 0.000000 3.903033 2.775235 4.360365 4.872680 1.373636 1.220251 2.199563 2.234133 1.465788 0.000000 3.255200 5.161393 1.740965 1.740800 2.383849 4.609816 1.336852 2.491336 3.537219 3.478785 0.000000 0.9982734 0.4627055 0.3161624 -18.78838 -10.06160 -10.05000 -10.03057 -10.01794 -10.00323 -9.24249 -9.24007 -9.23865 -9.23593 -7.06873 -7.06598 -7.06494 -7.06197 -7.05417 -7.05330 -7.05200 -7.05051 -7.05048 -7.04951 -7.04778 -7.04645 -1.09835 -0.99831 -0.90401 -0.89021 -0.84880 -0.81402 -0.77261 -0.74225 -0.61119 -0.59353 -0.56668 -0.50436 -0.48504 -0.47519 -0.45887 -0.43688 -0.40874 -0.40354 -0.39137 -0.38978 -0.35460 -0.35405 -0.33434 -0.32153 -0.31859 -0.31186 -0.29066 -0.27861 -0.25986 -0.23989 -0.13743 -0.06270 -0.05224 -0.02831 -0.01661 0.00705 0.01570 0.10476 0.13860 0.16055 0.18425 0.20123 0.21466 0.23105 0.27479 0.27545 0.28485 0.30411 0.32978 0.34166 0.37172 0.37513 0.38707 0.40001 0.42252 0.42489 0.44748 0.48826 0.51498 0.53910 0.56483 0.59979 0.61911 0.62524 0.63728 0.64892 0.65245 0.66742 0.67115 0.68827 0.71505 0.72382 0.74229 0.77922 0.78357 0.79568 0.82814 0.83627 0.91033 0.92343 0.96911 1.05493 1.06761 1.12893 1.14668 1.18163 1.64358 1.70066 5.80380 5.81834 5.82566 5.83214 5.83227 5.84469 5.84975 5.85193 5.86054 5.86887 5.87217 5.94476 8.67996 8.81341 8.88767 8.92958 22.19067 22.40710 22.45097 22.62640 22.70156 41.47337 41.52118 217.57392 217.72712 217.81658 217.85938 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.76222 -100.75912 -100.75897 -100.75554 -18.86813 -18.78838 -10.06160 -10.05000 -10.03057 -10.01794 -10.00323 -9.24249 -9.24007 -9.23865 -9.23593 -7.06873 -7.06598 -7.06494 -7.06197 -7.05417 -7.05330 -7.05200 -7.05051 -7.05048 -7.04951 -7.04778 -7.04645 -1.09835 -0.99831 -0.90401 -0.89021 -0.84880 -0.81402 -0.77261 -0.74225 -0.61119 -0.59353 -0.56668 -0.50436 -0.48504 -0.47519 -0.45887 -0.43688 -0.40874 -0.40354 -0.39137 -0.38978 -0.35460 -0.35405 -0.33434 -0.32153 -0.31859 -0.31186 -0.29066 -0.27861 -0.25986 -0.23989 -0.13743 -0.06270 -0.05224 -0.02831 -0.01661 0.00705 0.01570 0.10476 0.13860 0.16055 0.18425 0.20123 0.21466 0.23105 0.27479 0.27545 0.28485 0.30411 0.32978 0.34166 0.37172 0.37513 0.38707 0.40001 0.42252 0.42489 0.44748 0.48826 0.51498 0.53910 0.56483 0.59979 0.61911 0.62524 0.63728 0.64892 0.65245 0.66742 0.67115 0.68827 0.71505 0.72382 0.74229 0.77922 0.78357 0.79568 0.82814 0.83627 0.91033 0.92343 0.96911 1.05493 1.06761 1.12893 1.14668 1.18163 1.64358 1.70066 5.80380 5.81834 5.82566 5.83214 5.83227 5.84469 5.84975 5.85193 5.86054 5.86887 5.87217 5.94476 8.67996 8.81341 8.88767 8.92958 22.19067 22.40710 22.45097 22.62640 22.70156 41.47337 41.52118 217.57392 217.72712 217.81658 217.85938 -0.00002 0.00000 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00076 -0.11683 -0.00005 -0.00025 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00057 -0.00058 0.01425 -0.01175 -0.02008 0.00537 0.01799 -0.00003 0.00495 -0.00882 -0.00753 -0.00485 0.00001 -0.00734 0.00661 -0.00244 0.00000 -0.00183 -0.00053 -0.00001 -0.00199 -0.00003 0.00000 0.00000 0.00020 -0.00066 -0.00169 0.00000 -0.00021 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-0.04161 -0.00024 -0.03067 -0.00052 0.00002 0.00009 -0.04544 0.04739 0.11286 -0.00003 0.05571 0.00003 -0.00008 0.00423 0.49651 0.00030 -0.67550 -0.00001 -0.20988 0.44716 -0.64589 0.80823 0.30521 -0.45929 -0.00092 0.72561 -0.00591 0.12686 -2.14384 0.00173 -0.73501 2.06794 -1.94109 -0.01545 -1.45218 -1.71092 -0.00239 0.77537 -2.79507 0.91973 -0.11017 -0.45171 -0.39651 1.28697 0.00550 -1.30331 -0.00046 -0.44717 0.00376 -0.41932 1.41662 0.00252 0.00531 -0.61237 -2.43815 0.18261 -0.00745 -1.04209 0.61349 -0.94081 -1.67502 -0.54933 -1.51413 -2.45289 3.68195 2.27055 1.93949 2.31592 -1.12994 -0.87246 0.00016 -0.00506 -0.00007 -0.00041 -0.04217 -0.04432 0.00017 0.07690 0.15289 0.02053 -0.15242 0.05812 -0.10156 1.17595 0.92549 0.90285 -0.07647 0.07003 -0.14449 -0.05566 0.11308 -0.16262 -0.01006 -0.01728 0.25141 0.21018 0.16516 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00189 0.00000 0.00043 0.00176 0.00000 0.00000 0.00013 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.02272 0.00004 0.00000 0.00001 0.14644 -0.00023 0.00009 -0.01785 -0.00143 0.08276 0.03384 0.01808 -0.00003 -0.00001 -0.00002 -0.01733 0.00003 0.13179 0.28233 -0.00009 0.00028 -0.39874 0.00007 0.33754 -0.00008 -0.00015 -0.00042 0.00071 0.00058 0.00019 0.46927 0.00093 1.01469 -0.00755 -0.00343 0.05822 -0.00024 -0.00110 -0.00951 1.41439 -0.00195 -0.00263 -0.90551 -0.00034 0.00140 0.00012 0.00059 0.00016 -0.00015 -0.00032 0.27346 0.00119 -0.64929 -0.00099 0.44537 -0.00093 -0.00121 -0.28377 -1.11246 -0.00364 -0.00128 -0.00119 0.03664 -0.00050 0.00054 -0.00031 0.00007 0.00045 -0.00052 -0.00134 0.00003 0.00042 -0.00054 -0.00049 0.00041 -0.00027 -0.08327 -0.00009 -0.14539 0.14845 -0.00092 0.00017 0.10724 0.00000 -0.00011 0.00008 -0.00007 0.00020 -0.00025 -0.00001 0.00025 -0.00003 0.00006 0.00005 -0.00002 0.00012 -0.00005 0.00001 0.00005 -0.00005 0.00000 0.00005 -0.00001 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74384 1.22400 0.97504 1.00859 1.10114 0.91056 1.80342 1.78309 1.80187 0.22647 0.22825 0.22718 0.94116 0.68166 0.91458 0.88189 0.51954 0.92700 0.74384 1.22400 0.97501 1.00846 1.10527 0.89826 1.78701 1.79901 1.80215 0.22775 0.22665 0.22706 0.73361 0.88711 0.91913 0.57516 0.81280 0.92076 0.74386 1.22397 0.97508 1.00955 1.10382 0.90328 1.79734 1.78771 1.80217 0.22696 0.22796 0.22732 0.86359 0.73823 0.91650 0.79039 0.58876 0.93277 0.74386 1.22397 0.97519 1.00918 1.10242 0.91375 1.79771 1.78752 1.80230 0.22710 0.22797 0.22730 0.86644 0.73586 0.91832 0.80179 0.58958 0.93768 1.13238 0.85918 0.96400 0.87179 1.02865 1.14259 1.27010 0.15732 0.30794 0.44837 1.13252 0.85912 0.98255 0.83949 1.14871 1.23088 1.00285 0.27531 0.33036 0.34689 1.17423 0.81400 0.76920 0.11812 0.92288 0.79294 0.89720 -0.36434 -0.05585 0.17073 1.17421 0.81390 0.74576 0.58857 0.95289 0.84268 0.86760 0.01613 -0.05005 0.24515 1.17416 0.81402 0.74196 0.57196 0.88005 0.91112 0.88018 -0.09134 0.10325 0.24290 1.17443 0.81397 0.80197 0.15790 0.81528 0.91496 0.79018 0.11466 0.10003 0.15023 1.17429 0.81407 0.72516 0.91359 0.90682 0.78391 0.90389 0.11430 0.03595 0.27964 -2.2311 2.7319 0.0012 3.5271 -92.2125 -92.5288 -86.9489 5.6210 0.0018 -0.0021 -1.6491 -1.9654 3.6145 5.6210 0.0018 -0.0021 47.7731 -51.0938 -0.0174 2.8916 -5.9215 0.0012 22.9270 -24.6651 0.0005 -0.0022 -2457.4606 -1217.2640 -88.5702 -25.3144 0.0125 -66.9128 -0.0011 -0.0081 0.0140 -607.3193 -424.0564 -221.2375 0.0075 0.0045 -32.2189 0 0 0 0 0 0 0 0 0 0 0 233.86429999999996 AuxInfo=1/0/N:8,9,7,11,10,1,2,3,4,6,5/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.1/rA:11ClClClClOO1C3C3C3C3C3/rB:;;;;;s5;s1s7;s2s8;s5s6s9;s3s4s7;/rC:;;;;;;;;;;; 0.000000 3.481889 0.000000 5.267410 6.720676 0.000000 3.347615 6.200753 3.014347 0.000000 4.059621 4.039514 2.966073 4.088486 0.000000 5.227723 3.314954 5.226813 6.298795 2.356745 0.000000 2.891621 4.035769 2.746500 2.788002 1.426511 3.511185 0.000000 1.776012 2.827140 4.186958 3.404303 2.334209 3.546289 1.461748 0.000000 2.803521 1.767544 4.954997 4.730124 2.336605 2.486496 2.303525 1.374999 0.000000 4.059234 2.844629 4.425365 5.122112 1.462326 1.233566 2.342579 2.334756 1.475982 0.000000 3.491058 5.352324 1.782459 1.784487 2.397246 4.713378 1.367555 2.604702 3.653723 3.625019 0.000000 0.9210293 0.4313585 0.2937721 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= 136 136 136 136 136 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 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= 3403 NPrTT= 16158 LenC2= 2867 LenP2D= 9144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.91D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -2180.18164674778 -2179.17710634655 1.004540401228 -2179.98891880600 -0.811812459444 -2180.37021744903 -0.381298643031 -2180.34799303637 0.022224412655 -2180.36122057553 -0.013227539161 -2180.38066337831 -0.019442802771 -2180.38228335429 -0.001619975984 -2180.38246221740 -0.000178863115 -2180.38246838791 -0.000006170507 -2180.38276528868 -0.000296900770 -2180.38276504426 0.000000244423 -2180.38276450126 0.000000542997 -2180.38276555110 -0.000001049836 -2180.38276561945 -0.000000068354 -2180.38276562111 -0.000000001659 -2180.38276562117 -0.000000000064 -2180.38276562119 -0.000000000011 -2180.38276562119 0.000000000000 -2180.38276562 19 2.174994869189e+03 -7.129449596278e+03 1.793528744816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089865. IVT= 81052 IEndB= 81052 NGot= 2818572288 MDV= 2766944456 LenX= 2766944456 LenY= 2766923851 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.77768826e-01 1.07479808e+00 4.59306327e-04 1 2 3 4 5 6 7 8 9 10 11 17 17 17 17 8 8 6 6 6 6 6 0.001886788 0.044128527 -0.000018701 0.033951235 0.018426412 0.000007281 -0.010220638 -0.018289205 0.000002196 -0.025571578 0.012136634 0.000007921 -0.027486981 -0.015777889 0.000024782 0.020591028 -0.031252108 0.000022881 -0.012922463 0.001095222 -0.000038236 -0.020615807 0.013460361 0.000026465 0.006296904 -0.027935964 0.000019603 0.047281325 0.009363954 -0.000055873 -0.013189813 -0.005355944 0.000001681 0.047281325 0.018429842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2180.40785174418 -2180.40806034552 -0.000208601339 -2180.40793852113 0.000121824391 -2180.40815086255 -0.000212341417 -2180.40819758110 -0.000046718556 -2180.40819785484 -0.000000273737 -2180.40846599688 -0.000268142042 -2180.40846578446 0.000000212422 -2180.40846507613 0.000000708329 -2180.40846620833 -0.000001132197 -2180.40846627602 -0.000000067693 -2180.40846628115 -0.000000005128 -2180.40846628137 -0.000000000219 -2180.40846628138 -0.000000000010 -2180.40846628138 -0.000000000001 -2180.40846628 15 2.173877367821e+03 -7.059509433500e+03 1.759331518760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089865. IVT= 81052 IEndB= 81052 NGot= 2818572288 MDV= 2766944456 LenX= 2766944456 LenY= 2766923851 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.766194 -100.763611 -100.760422 -100.755619 -18.858175 -18.804386 -10.071711 -10.060149 -10.039900 -10.035261 -10.019862 -9.244836 -9.242271 -9.238879 -9.234159 -7.071408 -7.068814 -7.065525 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5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74386 1.22397 0.97536 1.00884 1.10441 0.91523 1.80351 1.78109 1.80218 0.22659 0.22874 0.22732 0.94057 0.65094 0.91638 0.91240 0.53487 0.93646 0.74386 1.22397 0.97532 1.00881 1.10454 0.91312 1.78590 1.79854 1.80237 0.22821 0.22703 0.22733 0.71406 0.87674 0.91862 0.60740 0.83408 0.93766 0.74388 1.22395 0.97521 1.00984 1.10582 0.90602 1.79872 1.78554 1.80216 0.22695 0.22836 0.22741 0.87987 0.70759 0.91515 0.82426 0.57374 0.93638 0.74387 1.22395 0.97534 1.00937 1.10528 0.91391 1.79532 1.78877 1.80244 0.22738 0.22805 0.22736 0.83466 0.74921 0.91910 0.77908 0.64294 0.94034 1.13251 0.85910 0.96621 0.90383 1.00800 1.11202 1.26613 0.21326 0.32152 0.46890 1.13258 0.85905 0.98801 0.84682 1.16975 1.18022 1.01055 0.30591 0.29758 0.34933 1.17435 0.81406 0.76807 0.20551 0.89898 0.77923 0.87891 -0.35359 -0.09037 0.18277 1.17439 0.81399 0.74090 0.66377 0.92182 0.80493 0.84292 0.01272 -0.06059 0.24639 1.17434 0.81407 0.74053 0.61553 0.84056 0.87855 0.86836 -0.09304 0.06933 0.25593 1.17458 0.81399 0.80096 0.19910 0.78468 0.90327 0.77079 0.11491 0.07662 0.15501 1.17443 0.81409 0.72501 0.91924 0.88207 0.75691 0.88531 0.09555 0.06134 0.28002 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl O O C C C C C 0.067280 0.072428 0.129144 0.093624 -0.251488 -0.139797 0.742094 -0.161239 -0.164158 0.206078 -0.593968 0.00000 -8.17469265e-01 1.07180600e+00 -6.74635377e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0778 2.7243 -0.0017 3.4262 -90.9170 -92.8441 -87.7341 5.1076 -0.0029 0.0031 -0.4186 -2.3457 2.7643 5.1076 -0.0029 0.0031 46.5553 -50.5738 -0.0149 2.1311 -7.3140 -0.0072 22.5714 -25.0993 -0.0068 0.0070 -2601.2518 -1310.6681 -89.9950 -53.9578 0.0056 -78.9333 0.0169 0.0016 0.0086 -649.3563 -452.8391 -239.1385 0.0127 -0.0065 -39.1853 0 -2180.4084663 7.669E-9 0.001007 -0.3112211,-1.7439964,2.0552175,3.7973779,-0.0021706,0.0023254 C01 [X(C5Cl4O2)] -0.8174693 1.071806 -0.0006746 @ 0.000528465 -0.000929806 0.000001300 -0.000807258 -0.000595573 -0.000008071 0.000273704 0.000284686 0.000002289 -0.000120729 -0.000284633 0.000002508 -0.002846440 0.000557357 -0.000076335 -0.000107485 -0.000055864 -0.000103557 0.001272552 -0.001930743 -0.000010555 -0.001204471 0.002173059 0.000030432 0.001255422 0.000421988 -0.000101579 0.002837648 0.000165299 0.000273391 -0.001081406 0.000194231 -0.000009823 233.86429999999996 AuxInfo=1/0/N:8,9,7,11,10,1,2,3,4,6,5/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.1/rA:11ClClClClOO1C3C3C3C3C3/rB:;;;;;s5;s1s7;s2s8;s5s6s9;s3s4s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000147390 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5Cl4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 233.86429999999996 0 1 AuxInfo=1/0/N:8,9,7,11,10,1,2,3,4,6,5/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.1/rA:11ClClClClOO1C3C3C3C3C3/rB:;;;;;s5;s1s7;s2s8;s5s6s9;s3s4s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9814.inp" -scrdir="/scratch/" chk=000147390-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 000147390 1 2 3 4 5 6 7 8 9 10 11 35 35 35 35 16 16 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 0 0 0 0 0 0 0 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| 0.002887 0.001011 0.010248 0.003322 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.563531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 945.8921712938 142 312 142 57 57 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 0 233.86429999999996 AuxInfo=1/0/N:8,9,7,11,10,1,2,3,4,6,5/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.1/rA:11ClClClClOO1C3C3C3C3C3/rB:;;;;;s5;s1s7;s2s8;s5s6s9;s3s4s7;/rC:;;;;;;;;;;; 0.000000 3.481889 0.000000 5.267410 6.720676 0.000000 3.347615 6.200753 3.014346 0.000000 4.059621 4.039515 2.966073 4.088485 0.000000 5.227723 3.314954 5.226812 6.298794 2.356746 0.000000 2.891620 4.035768 2.746500 2.788002 1.426510 3.511185 0.000000 1.776011 2.827140 4.186958 3.404303 2.334209 3.546289 1.461748 0.000000 2.803521 1.767545 4.954996 4.730124 2.336605 2.486496 2.303525 1.374999 0.000000 4.059234 2.844630 4.425365 5.122112 1.462326 1.233566 2.342579 2.334757 1.475982 0.000000 3.491058 5.352324 1.782458 1.784486 2.397246 4.713378 1.367556 2.604702 3.653723 3.625020 0.000000 C5Cl4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 233.86429999999996 AuxInfo=1/0/N:8,9,7,11,10,1,2,3,4,6,5/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.1/rA:11ClClClClOO1C3C3C3C3C3/rB:;;;;;s5;s1s7;s2s8;s5s6s9;s3s4s7;/rC:;;;;;;;;;;; 0.9210296 0.4313585 0.2937721 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= 3403 NPrTT= 16158 LenC2= 2867 LenP2D= 9144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.91D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -2180.21346007596 -2180.07687548547 0.136584590486 -2179.95142498914 0.125450496337 -2179.98322380302 -0.031798813887 -2180.38263327757 -0.399409474550 -2180.33334895028 0.049284327293 -2180.38798376526 -0.054634814975 -2180.40736974896 -0.019385983705 -2180.40805811297 -0.000688364012 -2180.40811052798 -0.000052415003 -2180.40814972093 -0.000039192959 -2180.40815056215 -0.000000841218 -2180.40852711792 -0.000376555769 -2180.40852661354 0.000000504379 -2180.40852706291 -0.000000449364 -2180.40852732006 -0.000000257159 -2180.40852746453 -0.000000144465 -2180.40852747112 -0.000000006592 -2180.40852747146 -0.000000000335 -2180.40852747157 -0.000000000118 -2180.40852747159 -0.000000000016 -2180.40852747 21 2.173877245032e+03 -7.059509081436e+03 1.759331137639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090089. IVT= 81276 IEndB= 81276 NGot= 2818572288 MDV= 2766944232 LenX= 2766944232 LenY= 2766923627 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= 10153 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= 2818572032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53012601. 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= 10153 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= 1.35D-14 2.78D-09 XBig12= 9.82D+02 2.97D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.35D-14 2.78D-09 XBig12= 2.81D+02 3.99D+00. 33 vectors produced by pass 2 Test12= 1.35D-14 2.78D-09 XBig12= 2.30D+00 2.60D-01. 33 vectors produced by pass 3 Test12= 1.35D-14 2.78D-09 XBig12= 7.74D-03 1.18D-02. 33 vectors produced by pass 4 Test12= 1.35D-14 2.78D-09 XBig12= 6.51D-06 3.82D-04. 20 vectors produced by pass 5 Test12= 1.35D-14 2.78D-09 XBig12= 3.77D-09 8.03D-06. 2 vectors produced by pass 6 Test12= 1.35D-14 2.78D-09 XBig12= 7.56D-13 1.29D-07. 1 vectors produced by pass 7 Test12= 1.35D-14 2.78D-09 XBig12= 6.03D-16 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 188 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.384 14.027 120.795 -0.002 -0.004 34.817 468.137 98.101 275.697 -0.020 -0.028 48.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT247.300S 2017-07-20T03:10:35.000+02:00 -100.76620 -100.76365 -100.76041 -100.75562 -18.85818 -18.80439 -10.07171 -10.06015 -10.03990 -10.03525 -10.01986 -9.24484 -9.24230 -9.23887 -9.23416 -7.07141 -7.06884 -7.06552 -7.06074 -7.05662 -7.05592 -7.05429 -7.05307 -7.05083 -7.04976 -7.04606 -7.04498 -1.05863 -0.99482 -0.88137 -0.87043 -0.82990 -0.80731 -0.75907 -0.73466 -0.61838 -0.57399 -0.55648 -0.49792 -0.46743 -0.46357 -0.45550 -0.43002 -0.41169 -0.40048 -0.37746 -0.37579 -0.34812 -0.34252 -0.33200 -0.32110 -0.31824 -0.31243 -0.30302 -0.27675 -0.27236 -0.24466 -0.15242 -0.08652 -0.07958 -0.04917 -0.04179 -0.02495 -0.00823 0.07734 0.11263 0.15314 0.16728 0.18794 0.21871 0.21952 0.26165 0.27291 0.27417 0.30887 0.31081 0.33738 0.35952 0.36869 0.37094 0.37810 0.41428 0.42221 0.43711 0.47230 0.49472 0.53484 0.55362 0.58806 0.61496 0.62068 0.63790 0.64907 0.65035 0.66001 0.66284 0.67936 0.71288 0.71871 0.72619 0.76797 0.77254 0.78875 0.80895 0.82475 0.90146 0.91727 0.94480 1.04678 1.05876 1.08943 1.15140 1.17968 1.62613 1.68190 5.78498 5.80635 5.82110 5.82964 5.82969 5.84272 5.84435 5.84719 5.85829 5.86357 5.86687 5.93422 8.65039 8.78712 8.81590 8.87890 22.17492 22.39510 22.44551 22.59680 22.65242 41.47202 41.50225 217.53687 217.69310 217.72324 217.80043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl O O C C C C C 0.067217 0.072440 0.129215 0.093706 -0.251487 -0.139799 0.741990 -0.161104 -0.164154 0.206051 -0.594076 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 O O C C C C C 0.067217 0.072440 0.129215 0.093706 -0.251487 -0.139799 0.741990 -0.161104 -0.164154 0.206051 -0.594076 0.00000 -6.01775111e-01 -1.20603107e+00 6.74815301e-04 1.77384051e+02 1.40269796e+01 1.20794782e+02 -2.47325669e-03 -4.05885468e-03 3.48167667e+01 -7.6003 0.0034 0.0035 0.0036 7.0705 10.9793 58.4524 66.9850 120.3983 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 58.4432 66.9849 120.3967 132.5539 166.8176 209.9624 234.7226 263.7868 298.1959 337.0774 356.7534 431.7922 463.0651 521.9384 610.0936 632.7144 684.3274 695.1080 843.5535 870.2851 905.1817 989.0603 1150.8337 1231.9734 1553.7188 1626.7264 1726.5933 32.0927 24.2053 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