Gaussian 09 GINC-KIMIK2019 CBGUSER 000101164 EM64L-G09RevD.01 24-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 115.4946 0 1 AuxInfo=1/0/N:4,6,5,7,1,3,2/CRV:4.3,6.1/rA:12ClOO1CCCC3HHHHH/rB:;;;s1s4;s2s4;s2s3s5;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22963.inp" -scrdir="/scratch/" chk=000101164.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 000101164 1 2 3 4 5 6 7 8 9 10 11 12 35 16 16 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 4 4 4 4 5 5 6 6 5 6 7 7 5 6 8 9 7 10 11 12 1.7605 1.4333 1.3718 1.2209 1.5097 1.5086 1.0935 1.0975 1.4999 1.0946 1.0937 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 5 5 5 6 6 8 1 1 1 4 4 7 2 2 2 4 4 11 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 6 8 9 8 9 9 4 7 10 7 10 10 4 11 12 11 12 12 3 5 5 109.5405 101.6532 113.6461 111.2354 112.8959 109.222 108.0786 112.4821 110.8748 109.957 101.9877 112.1186 109.1549 104.7496 109.6625 108.5575 112.0764 112.4814 109.163 124.2539 108.9708 126.7398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 7 7 7 6 6 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 1 1 4 4 10 10 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 11 12 3 5 1 7 10 1 7 10 1 7 10 2 11 12 2 11 12 2 11 12 2 3 2 3 2 3 -21.4346 -141.8845 98.9289 -178.8571 -0.902 -152.5973 -33.7742 82.8658 85.8048 -155.3722 -38.7322 -36.4432 82.3799 -160.9801 34.3616 153.1941 -83.3563 156.4788 -84.6887 38.7609 -83.256 35.5765 159.0261 142.5443 -39.565 22.5868 -159.5225 -96.1792 81.7115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 73 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7911 LenC2= 1545 LenP2D= 5746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.93D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.01142 0.02527 0.03750 0.04653 0.04953 0.05528 0.06304 0.06324 0.06848 0.08441 0.09509 0.11453 0.11866 0.14693 0.20112 0.22838 0.24085 0.25373 0.27967 0.30352 0.31460 0.33684 0.34104 0.34297 0.34420 0.34545 0.34791 0.46655 0.93610 RFO step: Lambda=-1.02581924D-07. 1 2 0.00107607 0.00000057 0.00000065 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3.53213 2.83223 2.67426 2.33301 2.90189 2.92585 2.08050 2.08450 2.92285 2.08314 2.07795 2.08664 1.91777 1.78386 1.97648 1.90825 1.96960 1.92605 1.89724 1.97333 1.94529 1.83341 1.83005 1.97866 1.90482 1.83624 1.86363 1.87775 1.98936 1.96866 1.91980 2.14118 1.88249 2.25927 -0.35488 -2.47476 1.74805 -3.09756 0.02222 -2.63706 -0.51443 1.56169 1.52225 -2.63831 -0.56220 -0.59607 1.52656 -2.68051 0.53149 2.56720 -1.51047 2.66009 -1.58738 0.61814 -1.49666 0.53906 2.74457 2.46212 -0.70324 0.32123 -2.84413 -1.80394 1.31388 0.00005 -0.00003 -0.00006 0.00003 0.00004 0.00004 -0.00001 0.00000 0.00013 0.00002 0.00000 0.00001 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00055 -0.00020 -0.00012 0.00013 0.00016 0.00027 0.00001 0.00002 0.00032 -0.00001 0.00004 0.00005 0.00015 0.00018 -0.00014 -0.00010 -0.00003 0.00008 0.00001 -0.00006 -0.00015 -0.00028 0.00018 0.00025 0.00005 0.00019 -0.00001 0.00006 -0.00002 -0.00010 -0.00010 -0.00002 0.00011 -0.00009 0.00007 -0.00001 0.00009 0.00088 0.00085 0.00156 0.00147 0.00178 0.00156 0.00147 0.00178 0.00170 0.00161 0.00192 -0.00095 -0.00086 -0.00109 -0.00103 -0.00093 -0.00116 -0.00097 -0.00087 -0.00111 -0.00147 -0.00150 -0.00143 -0.00146 -0.00186 -0.00189 -0.00011 -0.00015 -0.00021 -0.00005 0.00006 0.00000 -0.00003 -0.00004 0.00015 0.00002 -0.00002 -0.00001 0.00027 -0.00004 -0.00012 0.00024 -0.00028 0.00004 0.00015 0.00010 -0.00014 0.00003 0.00006 0.00012 -0.00019 -0.00002 0.00007 0.00012 -0.00007 -0.00015 0.00006 0.00027 -0.00019 -0.00008 0.00026 0.00031 0.00014 -0.00017 -0.00024 0.00011 0.00004 -0.00009 0.00053 0.00046 0.00033 0.00025 0.00017 0.00005 -0.00022 -0.00018 -0.00028 -0.00053 -0.00049 -0.00059 -0.00050 -0.00046 -0.00056 0.00021 0.00014 0.00013 0.00006 0.00005 -0.00002 0.00043 -0.00035 -0.00033 0.00009 0.00022 0.00027 -0.00002 -0.00002 0.00047 0.00001 0.00002 0.00004 0.00042 0.00014 -0.00025 0.00015 -0.00031 0.00013 0.00016 0.00005 -0.00028 -0.00025 0.00024 0.00037 -0.00014 0.00017 0.00006 0.00018 -0.00008 -0.00025 -0.00004 0.00025 -0.00008 -0.00017 0.00033 0.00031 0.00023 0.00070 0.00060 0.00167 0.00151 0.00169 0.00209 0.00193 0.00211 0.00195 0.00178 0.00197 -0.00117 -0.00103 -0.00137 -0.00155 -0.00141 -0.00175 -0.00147 -0.00133 -0.00167 -0.00125 -0.00136 -0.00130 -0.00141 -0.00180 -0.00191 3.53256 2.83188 2.67393 2.33310 2.90211 2.92612 2.08048 2.08448 2.92332 2.08315 2.07796 2.08667 1.91818 1.78400 1.97623 1.90840 1.96928 1.92617 1.89740 1.97338 1.94500 1.83316 1.83028 1.97903 1.90468 1.83642 1.86370 1.87794 1.98928 1.96841 1.91977 2.14143 1.88241 2.25910 -0.35455 -2.47445 1.74828 -3.09686 0.02282 -2.63539 -0.51292 1.56338 1.52434 -2.63639 -0.56008 -0.59412 1.52834 -2.67854 0.53031 2.56617 -1.51184 2.65854 -1.58879 0.61639 -1.49813 0.53773 2.74291 2.46087 -0.70459 0.31993 -2.84554 -1.80574 1.31198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000027 0.003588 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.860524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 4 4 4 4 5 5 6 6 5 6 7 7 5 6 8 9 7 10 11 12 1.8691 1.4988 1.4152 1.2346 1.5356 1.5483 1.101 1.1031 1.5467 1.1023 1.0996 1.1042 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 5 5 5 6 6 8 1 1 1 4 4 7 2 2 2 4 4 11 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 6 8 9 8 9 9 4 7 10 7 10 10 4 11 12 11 12 12 3 5 5 109.8798 102.2079 113.2441 109.3349 112.8495 110.3543 108.7037 113.0634 111.4567 105.0468 104.8539 113.369 109.1381 105.209 106.7784 107.5874 113.9822 112.796 109.9967 122.6804 107.859 129.4465 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 7 7 7 6 6 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 1 1 4 4 10 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 11 12 3 5 1 7 10 1 7 10 1 7 10 2 11 12 2 11 12 2 11 12 2 3 2 3 2 -20.3332 -141.7931 100.156 -177.4774 1.2731 -151.0921 -29.4746 89.4782 87.2182 -151.1643 -32.2114 -34.1522 87.4653 -153.5819 30.4519 147.0899 -86.5433 152.412 -90.9499 35.4168 -85.7524 30.8857 157.2524 141.0694 -40.2926 18.4051 -162.9569 -103.3581 -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|-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 0 115.4946 AuxInfo=1/0/N:4,6,5,7,1,3,2/CRV:4.3,6.1/rA:12ClOO1CCCC3HHHHH/rB:;;;s1s4;s2s4;s2s3s5;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 3.794501 0.000000 3.057367 2.293010 0.000000 2.722331 2.330493 3.509430 0.000000 1.760506 2.338690 2.435434 1.509659 0.000000 3.909601 1.433269 3.465819 1.508620 2.339884 0.000000 2.689064 1.371804 1.220913 2.338701 1.499939 2.291586 0.000000 3.206740 3.283517 4.465532 1.093499 2.190673 2.180668 3.306781 0.000000 2.770142 2.766264 3.816744 1.097486 2.164199 2.137899 2.779178 1.773428 0.000000 2.369151 2.890337 2.905125 2.172902 1.094565 2.792225 2.127275 2.453222 3.068416 0.000000 4.680009 2.074939 4.253603 2.170808 3.291994 1.093708 3.152038 2.711555 2.365506 3.849906 0.000000 4.513720 2.062100 3.978424 2.176768 2.801187 1.095003 2.861073 2.446316 3.048552 2.830497 1.783670 0.000000 3.6224499 1.9754807 1.3468072 -9.97926 -9.93625 -9.19107 -7.01715 -7.00249 -7.00236 -1.05185 -0.97304 -0.83353 -0.74168 -0.68360 -0.59534 -0.52721 -0.51122 -0.46921 -0.43273 -0.42985 -0.39364 -0.38114 -0.37171 -0.34041 -0.33142 -0.27747 -0.27316 -0.26771 -0.23772 -0.06599 -0.00233 0.04651 0.08648 0.09169 0.09393 0.12280 0.14521 0.16279 0.17583 0.19246 0.20483 0.23795 0.24897 0.27336 0.29452 0.30782 0.32587 0.33408 0.34388 0.37713 0.39651 0.42632 0.43441 0.51358 0.56497 0.60673 0.65269 0.69948 0.71101 0.74112 0.81066 0.83774 0.84324 0.87008 0.88413 0.92698 0.94947 1.00146 1.04774 1.08848 1.13565 1.18495 1.31976 1.61950 1.70048 5.88693 5.89481 5.90044 8.71746 22.35831 22.46449 22.53711 22.62303 41.47851 41.52860 217.60936 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 O|O|O|O|O|O|O|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 -100.71033 -18.82489 -18.77129 -10.04048 -9.98435 -9.97926 -9.93625 -9.19107 -7.01715 -7.00249 -7.00236 -1.05185 -0.97304 -0.83353 -0.74168 -0.68360 -0.59534 -0.52721 -0.51122 -0.46921 -0.43273 -0.42985 -0.39364 -0.38114 -0.37171 -0.34041 -0.33142 -0.27747 -0.27316 -0.26771 -0.23772 -0.06599 -0.00233 0.04651 0.08648 0.09169 0.09393 0.12280 0.14521 0.16279 0.17583 0.19246 0.20483 0.23795 0.24897 0.27336 0.29452 0.30782 0.32587 0.33408 0.34388 0.37713 0.39651 0.42632 0.43441 0.51358 0.56497 0.60673 0.65269 0.69948 0.71101 0.74112 0.81066 0.83774 0.84324 0.87008 0.88413 0.92698 0.94947 1.00146 1.04774 1.08848 1.13565 1.18495 1.31976 1.61950 1.70048 5.88693 5.89481 5.90044 8.71746 22.35831 22.46449 22.53711 22.62303 41.47851 41.52860 217.60936 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00148 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74382 1.22404 0.97405 1.01132 1.08781 0.92187 1.78625 1.80257 1.79970 0.22843 0.22720 0.22738 0.71682 0.92287 0.88719 0.58119 0.94097 0.86980 1.13235 0.85930 0.95690 0.85777 1.06851 1.12222 1.25443 0.20259 0.27438 0.43658 1.13252 0.85914 0.98165 0.83609 1.21916 1.14356 1.02147 0.36446 0.25898 0.35323 1.17420 0.81424 0.72896 0.58433 0.84631 0.91995 0.94248 0.03474 0.15299 0.22524 1.17423 0.81406 0.72521 0.73605 0.80606 0.90556 0.95375 0.04889 0.11937 0.26562 1.17430 0.81422 0.74855 0.59353 0.93408 0.71374 0.98580 0.08946 0.04304 0.21997 1.17452 0.81404 0.80326 0.17374 0.80923 0.91973 0.75801 0.07239 0.07045 0.14403 0.51396 0.22905 0.51092 0.22255 0.51013 0.16861 0.51733 0.23743 0.51864 0.25445 2.8789 -4.4771 -1.1887 5.4539 -49.3886 -53.1093 -44.3648 -2.1585 0.0085 -0.4403 -0.4343 -4.1551 4.5894 -2.1585 0.0085 -0.4403 48.1162 12.5821 -5.1624 18.4122 2.7835 0.1208 13.1725 7.7425 -2.1386 -0.8489 -599.0091 -397.4558 -72.1351 -40.4234 3.9599 -30.2822 4.5932 9.6708 3.7076 -175.5639 -111.2101 -73.5664 -2.0761 1.8400 -12.1352 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:4,6,5,7,1,3,2/CRV:4.3,6.1/rA:12ClOO1CCCC3HHHHH/rB:;;;s1s4;s2s4;s2s3s5;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 3.947801 0.000000 3.239483 2.326707 0.000000 2.846150 2.420950 3.638990 0.000000 1.869123 2.395307 2.518521 1.535613 0.000000 4.066829 1.498752 3.564845 1.548294 2.400175 0.000000 2.828597 1.415156 1.234576 2.442984 1.546708 2.385663 0.000000 3.333844 3.366612 4.574449 1.100954 2.214638 2.221069 3.392478 0.000000 2.830410 2.888943 3.986686 1.103071 2.167147 2.191361 2.908363 1.791016 0.000000 2.403872 3.005411 2.956092 2.217243 1.102348 2.928707 2.173808 2.471932 3.075795 0.000000 4.813589 2.099251 4.318853 2.233901 3.343059 1.099601 3.218598 2.818189 2.440235 3.986980 0.000000 4.712630 2.113201 4.068441 2.222896 2.898017 1.104201 2.953959 2.481868 3.100993 3.029414 1.805214 0.000000 3.3658608 1.8230049 1.2435891 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= 88 88 88 88 88 MxSgAt= 12 MxSgA2= 12. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 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= 1596 NPrTT= 7911 LenC2= 1542 LenP2D= 5686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.51D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -765.311333249647 -765.234541591635 0.076791658012 -765.395237063335 -0.160695471700 -765.389945591823 0.005291471512 -765.438726401759 -0.048780809936 -765.457233574270 -0.018507172511 -765.457493327643 -0.000259753372 -765.457509918849 -0.000016591206 -765.457644225738 -0.000134306889 -765.457643393609 0.000000832129 -765.457644435598 -0.000001041989 -765.457644437314 -0.000000001716 -765.457644449113 -0.000000011799 -765.457644450093 -0.000000000980 -765.457644450143 -0.000000000050 -765.457644450143 -0.000000000001 -765.457644450 16 7.634917222736e+02 -2.551540726177e+03 6.510835349604e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13263109e+00 -1.76141161e+00 -4.67658764e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 8 8 6 6 6 6 1 1 1 1 1 -0.041683370 -0.009894497 0.010755475 0.015993083 0.030091927 0.010914095 -0.010736572 0.026034368 0.003976602 0.001785359 -0.023471419 -0.000179096 0.018083701 -0.008672643 -0.006678232 0.024687129 -0.020890356 -0.003249894 -0.010318877 0.011064836 -0.007673583 0.000330119 -0.004927635 -0.001928733 -0.004669960 -0.000229262 0.003311047 -0.002263228 -0.001077866 -0.005467434 0.004671118 0.002688760 0.002529410 0.004121497 -0.000716211 -0.006309656 0.041683370 0.013514835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.469842535163 -765.469884554668 -0.000042019505 -765.469882030661 0.000002524007 -765.469885206542 -0.000003175881 -765.469885297402 -0.000000090860 -765.469885334560 -0.000000037157 -765.469885337595 -0.000000003035 -765.469885337646 -0.000000000051 -765.469885337655 -0.000000000009 -765.469885337654 0.000000000001 -765.469885338 10 7.628351409935e+02 -2.526054084690e+03 6.388429892483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 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 O O O O O O O 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 -100.709246 -18.824079 -18.779076 -10.047509 -9.996999 -9.986273 -9.945962 -9.187867 -7.014290 -6.999567 -6.999532 -1.024259 -0.960345 -0.805724 -0.732602 -0.674474 -0.588073 -0.522278 -0.494751 -0.459818 -0.424134 -0.420774 -0.391176 -0.380895 -0.367318 -0.338525 -0.328696 -0.276685 -0.272329 -0.267972 -0.242244 -0.084480 -0.027940 0.022713 0.077223 0.082749 0.089624 0.105447 0.126872 0.158105 0.165539 0.189957 0.207611 0.236982 0.243087 0.252669 0.285738 0.291668 0.314390 0.333141 0.340679 0.362991 0.391038 0.398299 0.429118 0.492748 0.550293 0.605177 0.649228 0.700176 0.714932 0.734946 0.795394 0.824013 0.829383 0.857441 0.879605 0.924636 0.943928 0.989635 1.031829 1.073273 1.131655 1.168192 1.308256 1.603229 1.681316 5.885930 5.891926 5.904267 8.673320 22.339779 22.461650 22.522134 22.600490 41.466506 41.518447 217.552205 137.017061 29.116111 29.116841 15.957164 15.957694 15.958931 15.956601 21.398407 20.478941 20.498156 20.498067 2.467928 2.736137 2.188445 2.157886 2.016083 1.527828 1.919928 1.201640 1.467486 1.654334 1.350366 1.546613 2.162776 1.757273 1.534484 2.245831 2.374019 2.349348 2.401216 2.403975 2.428842 2.386383 2.092877 1.254811 1.310265 1.278360 2.167477 1.789974 1.635494 1.084143 1.269030 1.544546 1.219375 1.796897 1.789428 1.929021 1.951883 1.666400 1.396454 1.588781 2.042817 1.634241 2.259810 2.017826 3.191498 2.843750 3.082654 2.713699 3.161493 2.710795 2.825987 2.769370 2.756639 2.808165 2.876855 2.985628 2.879725 3.160674 2.982042 2.734527 2.774048 2.954289 2.793851 2.731631 5.027277 5.319608 16.522733 16.516783 16.569423 34.778955 57.409159 57.408217 57.394320 57.374252 105.850093 105.842431 561.754460 7.628351409935D+02 PT278.400S 2017-07-24T20:22:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C H H H H H 0.046704 -0.165045 -0.170268 -0.423442 -0.548787 -0.316680 0.260596 0.256992 0.266523 0.321265 0.245237 0.226904 0.00000 -9.98627 -9.94596 -9.18787 -7.01429 -6.99957 -6.99953 -1.02426 -0.96034 -0.80572 -0.73260 -0.67447 -0.58807 -0.52228 -0.49475 -0.45982 -0.42413 -0.42077 -0.39118 -0.38090 -0.36732 -0.33853 -0.32870 -0.27668 -0.27233 -0.26797 -0.24224 -0.08448 -0.02794 0.02271 0.07722 0.08275 0.08962 0.10545 0.12687 0.15811 0.16554 0.18996 0.20761 0.23698 0.24309 0.25267 0.28574 0.29167 0.31439 0.33314 0.34068 0.36299 0.39104 0.39830 0.42912 0.49275 0.55029 0.60518 0.64923 0.70018 0.71493 0.73495 0.79539 0.82401 0.82938 0.85744 0.87960 0.92464 0.94393 0.98963 1.03183 1.07327 1.13166 1.16819 1.30826 1.60323 1.68132 5.88593 5.89193 5.90427 8.67332 22.33978 22.46165 22.52213 22.60049 41.46651 41.51845 217.55220 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 O|O|O|O|O|O|O|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 -100.70925 -18.82408 -18.77908 -10.04751 -9.99700 -9.98627 -9.94596 -9.18787 -7.01429 -6.99957 -6.99953 -1.02426 -0.96034 -0.80572 -0.73260 -0.67447 -0.58807 -0.52228 -0.49475 -0.45982 -0.42413 -0.42077 -0.39118 -0.38090 -0.36732 -0.33853 -0.32870 -0.27668 -0.27233 -0.26797 -0.24224 -0.08448 -0.02794 0.02271 0.07722 0.08275 0.08962 0.10545 0.12687 0.15811 0.16554 0.18996 0.20761 0.23698 0.24309 0.25267 0.28574 0.29167 0.31439 0.33314 0.34068 0.36299 0.39104 0.39830 0.42912 0.49275 0.55029 0.60518 0.64923 0.70018 0.71493 0.73495 0.79539 0.82401 0.82938 0.85744 0.87960 0.92464 0.94393 0.98963 1.03183 1.07327 1.13166 1.16819 1.30826 1.60323 1.68132 5.88593 5.89193 5.90427 8.67332 22.33978 22.46165 22.52213 22.60049 41.46651 41.51845 217.55220 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00127 -0.00008 0.00002 0.00076 0.00032 0.02365 0.02071 0.01531 0.00575 -0.00642 -0.00201 -0.00632 -0.00174 -0.00506 0.00041 -0.00224 0.00405 0.00129 0.00054 0.00038 -0.00017 0.00027 0.00039 -0.00610 -0.00659 -0.00357 0.00043 0.00326 0.00013 0.00065 -0.00303 0.00214 -0.00056 0.00055 -0.00018 0.00236 -0.00228 0.00240 0.00248 0.00171 0.00388 0.00742 0.00147 0.00386 -0.00545 -0.00449 -0.00246 -0.00202 -0.01046 -0.01505 0.00208 0.00128 0.00083 -0.00431 0.00327 -0.00502 0.00872 0.00477 -0.00477 0.00771 0.01440 -0.00450 0.00540 0.01152 -0.00723 -0.00264 -0.00286 -0.00235 0.00030 0.00124 0.00047 -0.00451 0.11078 -0.00059 -0.00010 0.00025 -0.00018 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0.51403 -0.87383 -0.36729 0.96139 -1.28208 0.99898 1.08306 -0.17801 0.06320 0.96208 -1.89676 -0.87857 1.04104 -0.67202 0.23772 -0.09488 -0.00364 -0.00943 0.02278 0.08992 -0.03343 -0.13359 0.12514 0.03878 0.02340 0.01512 0.01839 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22401 0.97435 1.01165 1.08891 0.92563 1.78518 1.80218 1.79972 0.22899 0.22758 0.22776 0.69681 0.91378 0.88280 0.62124 0.95709 0.89300 1.13249 0.85919 0.96330 0.88394 1.05074 1.09198 1.24649 0.22829 0.30117 0.44958 1.13257 0.85910 0.98499 0.84370 1.22172 1.12621 1.01960 0.37374 0.25346 0.35667 1.17426 0.81428 0.72865 0.60684 0.82963 0.90559 0.94342 0.03627 0.14073 0.22594 1.17443 0.81406 0.72472 0.76478 0.76451 0.87792 0.92990 0.07465 0.11812 0.24324 1.17443 0.81421 0.74946 0.62444 0.91105 0.68728 0.98076 0.09537 0.04670 0.21638 1.17465 0.81406 0.80466 0.21925 0.79222 0.90436 0.73815 0.06564 0.06121 0.15384 0.51032 0.23742 0.50787 0.22762 0.50663 0.18369 0.51379 0.23994 0.51382 0.25539 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C H H H H H -0.004524 -0.207170 -0.171742 -0.405614 -0.486336 -0.300075 0.271963 0.252258 0.264507 0.309684 0.246264 0.230785 0.00000 1.16558598e+00 -1.80084676e+00 -4.71793841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9626 -4.5773 -1.1992 5.5827 -49.4264 -53.3844 -44.5871 -2.6380 0.1170 -0.0755 -0.2938 -4.2518 4.5456 -2.6380 0.1170 -0.0755 52.5388 10.4838 -6.7577 19.3363 2.4574 -0.5811 14.0943 7.3427 -2.2952 -1.0615 -641.6154 -428.4781 -74.7999 -47.7015 8.9465 -36.3676 10.8064 15.3175 8.4399 -188.9748 -118.1936 -78.0984 -0.0905 2.8313 -14.1755 0 -765.4698853 2.952E-9 5.81E-5 -0.2184397,-3.1610861,3.3795258,-1.9613196,0.0869984,-0.0561036 C01 [X(C4H5Cl1O2)] 1.165586 -1.8008468 -0.4717938 @ -0.000045851 -0.000001671 0.000013685 -0.000088991 -0.000100110 -0.000039446 -0.000043480 0.000009045 -0.000012150 -0.000006924 -0.000080050 0.000067002 0.000008389 -0.000140311 -0.000027893 0.000060901 0.000094769 0.000004222 0.000121255 0.000179256 0.000049695 0.000012793 0.000032023 -0.000033703 0.000010111 0.000000772 -0.000001644 -0.000018665 0.000013747 -0.000013281 -0.000003000 0.000014484 0.000006832 -0.000006536 -0.000021954 -0.000013318 115.4946 AuxInfo=1/0/N:4,6,5,7,1,3,2/CRV:4.3,6.1/rA:12ClOO1CCCC3HHHHH/rB:;;;s1s4;s2s4;s2s3s5;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000101164 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H5ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 115.4946 0 1 AuxInfo=1/0/N:4,6,5,7,1,3,2/CRV:4.3,6.1/rA:12ClOO1CCCC3HHHHH/rB:;;;s1s4;s2s4;s2s3s5;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30940.inp" -scrdir="/scratch/" chk=000101164-Freq.chk nprocshared=4 mem=3GB #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 000101164 1 2 3 4 5 6 7 8 9 10 11 12 35 16 16 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000053 0.004437 0.001876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.558156e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 358.9060687904 88 200 88 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:4,6,5,7,1,3,2/CRV:4.3,6.1/rA:12ClOO1CCCC3HHHHH/rB:;;;s1s4;s2s4;s2s3s5;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 3.947801 0.000000 3.239482 2.326708 0.000000 2.846149 2.420950 3.638990 0.000000 1.869123 2.395307 2.518521 1.535612 0.000000 4.066829 1.498752 3.564846 1.548295 2.400176 0.000000 2.828597 1.415157 1.234576 2.442984 1.546708 2.385663 0.000000 3.333844 3.366613 4.574450 1.100954 2.214638 2.221070 3.392478 0.000000 2.830409 2.888943 3.986685 1.103071 2.167146 2.191362 2.908362 1.791016 0.000000 2.403872 3.005412 2.956093 2.217243 1.102348 2.928707 2.173808 2.471932 3.075795 0.000000 4.813588 2.099251 4.318853 2.233901 3.343059 1.099601 3.218598 2.818189 2.440234 3.986981 0.000000 4.712629 2.113201 4.068441 2.222896 2.898017 1.104200 2.953959 2.481868 3.100992 3.029414 1.805214 0.000000 C4H5ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:4,6,5,7,1,3,2/CRV:4.3,6.1/rA:12ClOO1CCCC3HHHHH/rB:;;;s1s4;s2s4;s2s3s5;s4;s4;s5;s6;s6;/rC:;;;;;;;;;;;; 3.3658608 1.8230051 1.2435891 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= 1596 NPrTT= 7911 LenC2= 1542 LenP2D= 5686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.51D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -765.327252731591 -765.217993330831 0.109259400760 -765.398339546644 -0.180346215813 -765.375840563270 0.022498983373 -765.456094548229 -0.080253984959 -765.469417974330 -0.013323426101 -765.469784994959 -0.000367020629 -765.469833171645 -0.000048176685 -765.469835526722 -0.000002355077 -765.469859322274 -0.000023795552 -765.469859204244 0.000000118030 -765.469859254818 -0.000000050574 -765.469859411587 -0.000000156768 -765.469859417786 -0.000000006199 -765.469859417925 -0.000000000139 -765.469859417946 -0.000000000022 -765.469859417944 0.000000000003 -765.469859418 17 7.628352231984e+02 -2.526054383072e+03 6.388432316650e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623526. IVT= 43006 IEndB= 43006 NGot= 402653184 MDV= 394940693 LenX= 394940693 LenY= 394932508 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8597976. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.53D-15 2.56D-09 XBig12= 8.68D+01 3.27D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.53D-15 2.56D-09 XBig12= 4.45D+01 1.51D+00. 36 vectors produced by pass 2 Test12= 4.53D-15 2.56D-09 XBig12= 1.66D-01 6.09D-02. 36 vectors produced by pass 3 Test12= 4.53D-15 2.56D-09 XBig12= 2.18D-04 1.77D-03. 23 vectors produced by pass 4 Test12= 4.53D-15 2.56D-09 XBig12= 4.50D-08 2.66D-05. 3 vectors produced by pass 5 Test12= 4.53D-15 2.56D-09 XBig12= 7.41D-12 4.03D-07. 2 vectors produced by pass 6 Test12= 4.53D-15 2.56D-09 XBig12= 3.39D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 172 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.269 6.872 56.373 -2.142 -0.202 38.054 117.191 20.051 100.216 -5.064 -1.123 60.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT153.200S 2017-07-24T20:23:28.000+02:00 -100.70923 -18.82408 -18.77908 -10.04751 -9.99700 -9.98627 -9.94596 -9.18785 -7.01428 -6.99955 -6.99952 -1.02426 -0.96034 -0.80572 -0.73260 -0.67447 -0.58807 -0.52228 -0.49475 -0.45981 -0.42413 -0.42077 -0.39117 -0.38089 -0.36732 -0.33852 -0.32869 -0.27667 -0.27232 -0.26797 -0.24224 -0.08448 -0.02794 0.02272 0.07722 0.08275 0.08962 0.10545 0.12688 0.15811 0.16554 0.18997 0.20761 0.23698 0.24309 0.25267 0.28574 0.29167 0.31441 0.33312 0.34068 0.36298 0.39105 0.39829 0.42912 0.49275 0.55029 0.60518 0.64924 0.70021 0.71493 0.73496 0.79541 0.82400 0.82937 0.85744 0.87960 0.92463 0.94392 0.98965 1.03184 1.07327 1.13167 1.16821 1.30825 1.60323 1.68131 5.88593 5.89193 5.90429 8.67333 22.33978 22.46165 22.52213 22.60050 41.46651 41.51845 217.55222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C H H H H H -0.004513 -0.207177 -0.171740 -0.405593 -0.486350 -0.300095 0.271959 0.252254 0.264499 0.309697 0.246270 0.230788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O O C C C C -0.004513 -0.207177 -0.171740 0.111160 -0.176652 0.176963 0.271959 0.00000 -7.06764980e-01 -2.01881800e+00 4.99016580e-01 6.72686545e+01 6.87191210e+00 5.63725525e+01 -2.14198291e+00 -2.02388949e-01 3.80543233e+01 -11.0466 -2.5664 0.0012 0.0024 0.0030 9.2921 90.4471 185.9538 197.9333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.4342 185.9521 197.9332 315.2161 432.1697 486.8474 630.2732 642.7847 732.4472 820.6318 869.9896 917.4102 973.4917 1000.3576 1068.4102 1100.3548 1161.4455 1182.6726 1213.4073 1265.2525 1308.0613 1339.2069 1469.1345 1486.0721 1721.1210 3030.4941 3040.4257 3065.9105 3110.4531 3124.6970 4.2775 3.0822 6.9524 4.6756 4.9339 6.8044 3.5894 7.6922 4.8074 2.8299 2.5163 3.4147 2.3853 2.6892 3.0855 2.6235 1.2224 1.2977 1.2314 1.3264 1.2823 1.3430 1.0888 1.0858 12.9087 1.0630 1.0623 1.0857 1.1033 1.1067 0.0206 0.0628 0.1605 0.2737 0.5429 0.9502 0.8401 1.8726 1.5195 1.1228 1.1221 1.6933 1.3319 1.5855 2.0752 1.8716 0.9716 1.0694 1.0682 1.2511 1.2927 1.4191 1.3846 1.4127 22.5298 5.7520 5.7860 6.0128 6.2891 6.3664 0.7110 1.3957 4.2057 3.0288 5.4930 4.7840 6.3575 7.7129 7.7796 26.0892 60.6680 26.2971 22.5954 29.6292 120.7453 38.8673 2.8280 9.9273 6.5081 1.3164 13.8779 0.1905 13.9343 3.8893 270.1422 42.2624 7.9006 5.7656 10.2093 21.0536 17 8 8 6 6 6 6 1 1 1 1 1 0.05 0.01 0.12 -0.09 0.02 0.23 0.03 -0.03 -0.21 -0.01 0.04 -0.27 -0.01 -0.03 -0.11 -0.02 -0.01 0.10 -0.01 -0.01 -0.05 0.13 -0.10 -0.50 -0.15 0.31 -0.37 -0.15 -0.15 -0.09 -0.19 0.07 0.20 0.20 -0.14 0.20 -0.04 0.07 -0.02 -0.02 0.03 0.20 0.12 -0.07 -0.12 0.00 -0.04 0.08 -0.01 -0.03 0.07 -0.02 -0.02 -0.21 0.02 -0.03 0.05 -0.13 0.03 0.21 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