Gaussian 09 GINC-KIMIK2125 CBGUSER 000020884 EM64L-G09RevD.01 26-Apr-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 131.494 0 1 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:13ClOO1O1CCC3C3HHHHH/rB:;;;s2;s5;s2s3;s1s4s7;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21447.inp" -scrdir="/scratch/" chk=000020884.chk nprocshared=8 mem=31GB #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 000020884 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 16 16 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 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 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 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 5 5 5 6 6 6 7 8 5 7 7 8 6 9 10 11 12 13 8 1.7182 1.4304 1.3462 1.2151 1.2222 1.5138 1.0959 1.0958 1.0935 1.095 1.0951 1.4957 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 5 2 2 2 6 6 9 5 5 5 11 11 12 2 2 3 1 1 4 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 6 9 10 9 10 10 11 12 13 12 13 13 3 8 8 4 7 7 115.0441 109.0141 109.4936 109.4861 109.7538 109.7582 109.3212 110.9602 110.6008 110.6033 108.8517 108.8434 106.8673 130.2849 108.3391 121.3639 129.844 112.6462 117.4931 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 7 7 7 5 5 2 2 2 9 9 9 10 10 10 2 2 3 3 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 5 5 5 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 6 9 10 3 8 11 12 13 11 12 13 11 12 13 1 4 1 4 179.9974 -59.9225 59.9166 0.0126 178.7356 179.9975 -59.0955 59.0994 60.0782 -179.0148 -60.82 -60.0897 60.8173 179.0122 92.4725 -88.8668 -88.6684 89.9923 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 59 100 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1838 LenP2D= 6515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.68D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00814 0.01290 0.02288 0.05218 0.05373 0.05581 0.05682 0.05857 0.06709 0.10223 0.11016 0.13542 0.16000 0.16051 0.16620 0.18815 0.23047 0.24651 0.25405 0.25694 0.29295 0.31060 0.31708 0.34102 0.34150 0.34238 0.34481 0.35066 0.42669 0.55928 0.88561 0.96485 RFO step: Lambda=-2.78009470D-07. 1 2 0.00073012 0.00000045 0.00000041 0.00000018 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.56424 2.85790 2.59228 2.35577 2.30987 2.87612 2.08658 2.08682 2.08837 2.08403 2.08401 2.88965 2.03027 1.85874 1.87642 1.87546 1.97375 1.97374 1.90031 1.90885 1.93891 1.93897 1.89037 1.89055 1.89491 2.22069 1.91097 2.15141 2.13688 1.91405 2.23056 -3.14134 -1.02100 1.02205 0.00682 3.13254 -3.14043 -1.05466 1.05673 1.08564 -3.11178 -1.00039 -1.08448 1.00128 3.11267 1.64237 -1.56131 -1.51434 1.56516 0.00011 -0.00029 -0.00009 0.00017 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00004 -0.00005 0.00008 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00040 -0.00026 -0.00013 0.00005 -0.00010 -0.00003 0.00000 0.00002 0.00011 -0.00002 -0.00001 0.00034 0.00014 0.00018 0.00023 0.00019 -0.00027 -0.00024 -0.00003 0.00014 -0.00015 -0.00014 0.00013 0.00011 -0.00008 0.00013 0.00007 -0.00021 -0.00002 -0.00077 0.00078 0.00002 -0.00008 0.00010 0.00062 0.00057 0.00010 0.00026 -0.00004 -0.00014 0.00002 -0.00028 0.00032 0.00048 0.00018 -0.00017 -0.00031 -0.00021 -0.00035 0.00030 -0.00069 -0.00011 0.00012 -0.00001 0.00027 0.00005 0.00002 -0.00014 -0.00002 -0.00003 0.00001 0.00011 0.00008 0.00001 0.00002 0.00011 0.00010 -0.00032 -0.00019 0.00011 0.00010 -0.00008 -0.00007 0.00011 0.00007 -0.00007 0.00000 -0.00011 0.00004 0.00006 0.00001 0.00019 -0.00016 0.00000 -0.00031 0.00010 -0.00005 0.00024 -0.00003 -0.00017 0.00012 0.00023 0.00009 0.00038 -0.00064 -0.00084 -0.00093 -0.00113 0.00070 -0.00095 -0.00024 0.00017 -0.00011 0.00024 0.00005 0.00004 -0.00003 -0.00004 -0.00003 0.00035 0.00025 0.00027 0.00024 0.00021 -0.00016 -0.00014 -0.00035 -0.00005 -0.00004 -0.00004 0.00006 0.00004 0.00004 0.00020 0.00000 -0.00021 -0.00013 -0.00073 0.00084 0.00003 0.00011 -0.00007 0.00061 0.00026 0.00020 0.00022 0.00021 -0.00017 -0.00015 -0.00016 0.00055 0.00057 0.00056 -0.00081 -0.00115 -0.00114 -0.00147 3.56494 2.85695 2.59204 2.35594 2.30976 2.87636 2.08663 2.08687 2.08834 2.08399 2.08398 2.89000 2.03052 1.85900 1.87665 1.87567 1.97359 1.97359 1.89996 1.90880 1.93887 1.93892 1.89042 1.89059 1.89495 2.22089 1.91097 2.15121 2.13675 1.91332 2.23140 -3.14131 -1.02089 1.02198 0.00743 3.13280 -3.14022 -1.05444 1.05694 1.08547 -3.11193 -1.00055 -1.08393 1.00185 3.11323 1.64156 -1.56246 -1.51548 1.56369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000056 0.003072 0.000730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.030894e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 4 5 5 5 6 6 6 7 8 5 7 7 8 6 9 10 11 12 13 8 1.8861 1.5123 1.3718 1.2466 1.2223 1.522 1.1042 1.1043 1.1051 1.1028 1.1028 1.5291 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 5 2 2 2 6 6 9 5 5 5 11 11 12 2 2 3 1 1 4 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 6 9 10 9 10 10 11 12 13 12 13 13 3 8 8 4 7 7 116.326 106.4977 107.5108 107.456 113.0878 113.0869 108.8796 109.3692 111.0916 111.0947 108.3099 108.3206 108.5706 127.236 109.4906 123.2669 122.434 109.667 127.8015 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 7 7 7 5 5 2 2 2 9 9 9 10 10 10 2 2 3 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 5 5 5 7 7 6 6 6 6 6 6 6 6 6 8 8 8 6 9 10 3 8 11 12 13 11 12 13 11 12 13 1 4 1 -179.9854 -58.4991 58.5591 0.3908 179.4813 -179.9331 -60.4275 60.5462 62.2026 -178.2918 -57.3181 -62.1364 57.3692 178.3429 94.1007 -89.4568 -86.7654 -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 0 131.494 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:13ClOO1O1CCC3C3HHHHH/rB:;;;s2;s5;s2s3;s1s4s7;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 3.314002 0.000000 3.361061 2.324612 0.000000 2.671476 2.986789 3.082230 0.000000 4.571647 1.430357 2.762067 4.287084 0.000000 5.499021 2.397599 4.247944 5.235345 1.513817 0.000000 2.677351 1.346161 1.215083 2.327786 2.342702 3.639223 0.000000 1.718183 2.305694 2.367547 1.222193 3.638803 4.686372 1.495681 0.000000 5.182105 2.071978 2.741421 4.416321 1.095900 2.148034 2.624752 3.981565 0.000000 4.620486 2.071795 2.741360 4.850964 1.095782 2.148001 2.624541 3.995407 1.787843 0.000000 6.468058 3.354831 4.884772 6.216944 2.161407 1.093496 4.481794 5.660191 2.496625 2.496705 0.000000 5.280016 2.655045 4.667908 5.458986 2.158044 1.095000 3.927760 4.786239 3.062517 2.496809 1.780043 0.000000 5.770120 2.655137 4.667948 5.083000 2.158117 1.095053 3.927871 4.774817 2.496886 3.062522 1.779993 1.758980 0.000000 2.9940545 0.9231945 0.8771416 -10.06246 -9.97420 -9.90598 -9.22814 -7.05263 -7.04141 -7.03908 -1.07570 -1.03057 -0.99516 -0.84183 -0.74330 -0.65897 -0.58258 -0.53767 -0.49757 -0.47457 -0.44689 -0.43524 -0.41157 -0.39945 -0.38992 -0.37167 -0.34171 -0.33419 -0.31631 -0.31357 -0.29357 -0.29016 -0.24889 -0.10651 -0.07425 -0.00226 0.06364 0.07573 0.09809 0.14554 0.15254 0.15924 0.16863 0.17392 0.18998 0.22761 0.23134 0.24908 0.25936 0.26910 0.28455 0.29044 0.29984 0.34757 0.36426 0.42220 0.45081 0.46330 0.47597 0.55357 0.56913 0.59115 0.61596 0.63496 0.67368 0.69340 0.71047 0.73029 0.76905 0.78630 0.82555 0.84872 0.89396 0.92321 0.97540 1.03985 1.06167 1.07090 1.09838 1.14351 1.24531 1.57531 1.60424 1.69655 5.83412 5.85485 5.86020 8.72714 22.28673 22.46580 22.49007 22.60888 41.44375 41.47927 41.48615 217.62578 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 O|O|O|O|O|O|O|O|O|O|O|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 -100.74697 -18.84427 -18.82070 -18.79970 -10.06389 -10.06246 -9.97420 -9.90598 -9.22814 -7.05263 -7.04141 -7.03908 -1.07570 -1.03057 -0.99516 -0.84183 -0.74330 -0.65897 -0.58258 -0.53767 -0.49757 -0.47457 -0.44689 -0.43524 -0.41157 -0.39945 -0.38992 -0.37167 -0.34171 -0.33419 -0.31631 -0.31357 -0.29357 -0.29016 -0.24889 -0.10651 -0.07425 -0.00226 0.06364 0.07573 0.09809 0.14554 0.15254 0.15924 0.16863 0.17392 0.18998 0.22761 0.23134 0.24908 0.25936 0.26910 0.28455 0.29044 0.29984 0.34757 0.36426 0.42220 0.45081 0.46330 0.47597 0.55357 0.56913 0.59115 0.61596 0.63496 0.67368 0.69340 0.71047 0.73029 0.76905 0.78630 0.82555 0.84872 0.89396 0.92321 0.97540 1.03985 1.06167 1.07090 1.09838 1.14351 1.24531 1.57531 1.60424 1.69655 5.83412 5.85485 5.86020 8.72714 22.28673 22.46580 22.49007 22.60888 41.44375 41.47927 41.48615 217.62578 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00147 0.00001 -0.00004 0.00160 0.00349 -0.00001 0.03106 0.00611 -0.00971 -0.00845 0.00493 0.01298 0.00347 -0.00083 0.00292 0.00007 0.00187 -0.00014 -0.00002 -0.00001 -0.00006 -0.00009 0.00007 -0.00061 0.00016 0.00168 0.00003 -0.00340 -0.01003 -0.00300 0.00022 -0.00016 -0.00219 0.00071 -0.00282 -0.00095 -0.00394 -0.00182 -0.00656 0.00110 0.00469 0.00096 -0.00441 -0.00742 -0.00333 0.00126 0.00091 0.00039 -0.00745 -0.00405 -0.00165 -0.00183 0.00531 -0.01126 -0.00075 0.00338 0.00145 0.00885 0.00301 0.00306 0.00023 0.00177 0.00158 0.00500 -0.00035 -0.00226 0.00118 0.00699 0.01273 0.00944 -0.00580 0.01867 -0.00151 -0.00001 0.00370 0.00060 -0.00164 0.00005 0.00004 0.00464 0.11073 -0.00096 0.00017 0.00030 -0.00004 -0.00044 0.00001 0.00004 -1.51578 0.67118 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.32927 -0.00419 0.00003 -0.00012 0.00479 0.01039 -0.00004 0.09327 0.01837 -0.02926 -0.02551 0.01488 0.03930 0.01057 -0.00253 0.00881 0.00019 0.00568 -0.00038 -0.00005 -0.00002 -0.00015 -0.00026 0.00020 -0.00190 0.00050 0.00513 0.00008 -0.01035 -0.03068 -0.00892 0.00057 -0.00048 -0.00654 0.00204 -0.00830 -0.00268 -0.01167 -0.00548 -0.01989 0.00311 0.01434 0.00289 -0.01345 -0.02235 -0.00988 0.00391 0.00269 0.00063 -0.02164 -0.01173 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-0.03499 0.05494 -0.10418 0.04174 -0.49834 0.19946 -0.22413 0.42241 -0.51204 -0.40084 -0.48659 0.48202 -0.00959 -0.08368 0.08922 -0.00977 -0.12378 -0.10807 -0.16382 -0.15134 -0.04624 0.23236 0.27599 1.05508 -0.19405 -1.03573 -0.63520 1.66883 -0.84433 -1.17804 -0.70073 0.11940 0.30129 -0.11360 -0.07723 0.05166 -0.00582 0.01252 0.01464 -0.01838 -0.04241 -0.08155 0.03627 -0.14220 -0.00431 -0.00238 -0.00583 -0.00372 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74386 1.22397 0.97482 1.00998 1.10316 0.89084 1.80009 1.79853 1.78944 0.22699 0.22736 0.22750 0.89520 0.87238 0.76258 0.87172 0.86946 0.62591 1.13233 0.85930 0.95472 0.86139 1.00484 1.19764 1.25286 0.11325 0.37123 0.44806 1.13252 0.85914 0.98148 0.84147 1.30281 1.06836 1.01572 0.42564 0.19822 0.35358 1.13260 0.85905 0.99008 0.84730 1.21346 1.06136 1.08260 0.36020 0.34849 0.19144 1.17431 0.81427 0.75005 0.58069 0.72111 0.91854 0.98596 0.00234 0.10010 0.18730 1.17417 0.81435 0.72667 0.67651 0.90010 0.89851 0.94238 0.16040 0.16009 0.22487 1.17447 0.81407 0.81227 0.15471 0.87258 0.87501 0.76702 0.01609 0.05514 0.16692 1.17458 0.81376 0.80513 0.50807 0.87445 0.76543 0.86629 0.15216 0.17058 0.03462 0.51648 0.24639 0.51698 0.24946 0.51073 0.26768 0.51197 0.25519 0.51176 0.25237 -3.4111 0.8512 1.1418 3.6965 -47.9406 -57.5953 -54.3131 0.3905 2.5701 1.6279 5.3424 -4.3123 -1.0301 0.3905 2.5701 1.6279 -48.3874 -9.1218 -20.8699 -9.4344 -10.1695 -1.8424 -13.4218 -7.3454 -10.7396 1.7317 -1191.8750 -281.9924 -239.8302 -30.0730 -44.2596 -23.2383 -15.7243 -44.1375 -18.1661 -248.3871 -252.2334 -80.4695 -2.7906 -18.5304 -8.7135 0 0 0 0 0 0 0 0 0 0 0 0 0 131.494 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:13ClOO1O1CCC3C3HHHHH/rB:;;;s2;s5;s2s3;s1s4s7;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 3.468153 0.000000 3.484482 2.346353 0.000000 2.743079 3.172897 3.283641 0.000000 4.768953 1.512338 2.820262 4.583615 0.000000 5.653372 2.431225 4.297676 5.466985 1.521976 0.000000 2.799465 1.371775 1.246621 2.474594 2.451326 3.707698 0.000000 1.886113 2.370608 2.446147 1.222333 3.786703 4.781046 1.529136 0.000000 5.363420 2.123967 2.760427 4.724085 1.104169 2.203089 2.698951 4.098786 0.000000 4.739149 2.123345 2.764935 5.084306 1.104299 2.203178 2.698567 4.103860 1.796600 0.000000 6.625949 3.403854 4.952058 6.479801 2.157163 1.105118 4.571809 5.774434 2.553477 2.553111 0.000000 5.401429 2.683888 4.711415 5.639376 2.177302 1.102820 3.984345 4.866461 3.116220 2.548466 1.789763 0.000000 5.955591 2.684932 4.708989 5.318654 2.177335 1.102812 3.985034 4.862821 2.548145 3.116359 1.789876 1.790827 0.000000 2.8069282 0.8550704 0.8181717 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= 95 95 95 95 95 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1824 LenP2D= 6409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.93D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 95 95 95 95 95 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -840.312104608512 -839.840490948396 0.471613660116 -840.289980914856 -0.449489966460 -840.584394052955 -0.294413138099 -840.576666752384 0.007727300572 -840.586836707375 -0.010169954991 -840.589718618243 -0.002881910868 -840.589775213443 -0.000056595199 -840.589779070411 -0.000003856968 -840.589886285743 -0.000107215332 -840.589885958776 0.000000326967 -840.589886320593 -0.000000361817 -840.589886381455 -0.000000060863 -840.589886402413 -0.000000020958 -840.589886402865 -0.000000000452 -840.589886402997 -0.000000000132 -840.589886403001 -0.000000000004 -840.589886403001 0.000000000000 -840.589886403 18 8.383794118265e+02 -2.855411744134e+03 7.415360662015e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736842. IVT= 48760 IEndB= 48760 NGot= 4160749568 MDV= 4148932283 LenX= 4148932283 LenY= 4148922238 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34202996e+00 3.34882279e-01 4.49208568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 17 8 8 8 6 6 6 6 1 1 1 1 1 0.029331653 0.021803207 0.041072697 0.003834871 0.017406508 -0.003605306 -0.011074389 -0.050938057 0.009621980 0.024535327 0.011235419 -0.017160505 -0.037992935 -0.009169646 0.002734510 0.004019786 0.008452496 -0.001885277 0.021532426 0.030986918 0.001520711 -0.029852250 -0.018824451 -0.034915644 0.001279918 -0.007059053 -0.002160410 0.001624752 -0.005952405 0.004722529 -0.005199474 -0.003315525 0.000895382 -0.000796430 0.003813451 0.005178623 -0.001243255 0.001561138 -0.006019289 0.050938057 0.018215580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.608276971410 -840.608290209795 -0.000013238385 -840.608283285122 0.000006924673 -840.608291607082 -0.000008321960 -840.608291895132 -0.000000288050 -840.608291901996 -0.000000006864 -840.608291904763 -0.000000002767 -840.608291905120 -0.000000000357 -840.608291905131 -0.000000000011 -840.608291905141 -0.000000000010 -840.608291905 10 8.376756410204e+02 -2.825979051148e+03 7.273966213020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736842. IVT= 48760 IEndB= 48760 NGot= 4160749568 MDV= 4148932283 LenX= 4148932283 LenY= 4148922238 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= 4851 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 O O O O O O O O O O O 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 -100.723142 -18.847851 -18.840473 -18.807660 -10.078764 -10.078638 -9.986740 -9.916180 -9.201638 -7.026353 -7.015209 -7.013395 -1.057599 -1.037437 -0.977234 -0.787380 -0.737996 -0.659052 -0.585807 -0.530110 -0.480424 -0.466685 -0.445947 -0.439251 -0.410421 -0.397300 -0.389764 -0.372908 -0.344922 -0.341675 -0.305761 -0.299233 -0.292310 -0.287040 -0.261295 -0.120755 -0.099104 -0.043541 0.027028 0.068661 0.087820 0.128541 0.140353 0.147512 0.166353 0.170948 0.181972 0.205209 0.223452 0.231534 0.251365 0.258363 0.276116 0.285456 0.292505 0.338449 0.365365 0.412103 0.428046 0.438597 0.467183 0.521062 0.582321 0.598562 0.614741 0.634403 0.655710 0.696891 0.714438 0.720180 0.757001 0.772073 0.816143 0.843607 0.876337 0.915039 0.965102 1.032226 1.051326 1.059670 1.080916 1.144002 1.228042 1.553554 1.591777 1.659043 5.853406 5.875463 5.890387 8.682267 22.261918 22.447316 22.468043 22.593937 41.424951 41.460004 41.471101 217.561544 137.016941 29.115670 29.116209 29.117051 15.957870 15.954896 15.959835 15.956399 21.398556 20.480791 20.496354 20.498190 2.518413 2.739095 2.824434 2.810812 1.664203 1.890282 1.690527 1.848721 1.908678 1.673110 2.225934 1.971424 1.929556 1.757042 1.689708 1.275735 1.285628 1.912981 2.436024 2.287119 2.361020 2.477794 2.590817 2.368625 2.578649 2.849061 2.308595 1.289503 1.156105 2.084693 1.198730 1.362422 1.099093 1.358845 1.558778 1.942907 1.921194 1.056285 1.446715 1.530266 1.794273 1.378795 1.629682 1.788117 1.488095 2.312365 2.398520 2.899818 3.303474 2.980827 3.022737 2.923783 2.389789 2.716861 2.951758 2.846440 2.957487 2.770931 2.524804 2.719686 2.811663 3.032540 2.656998 3.047622 2.702677 2.849144 2.630463 2.646807 3.154254 3.170811 2.673715 4.997818 5.103243 5.197006 16.517705 16.515923 16.574354 34.780793 57.415502 57.394100 57.391485 57.382865 105.848898 105.847626 105.845085 561.779665 8.376756410204D+02 PT443.300S 2017-04-26T18:40:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O C C C C H H H H H 0.086216 -0.195628 -0.178948 -0.086579 -0.234668 -0.678030 0.291720 -0.165063 0.237129 0.233557 0.221585 0.232838 0.235870 0.00000 -10.07864 -9.98674 -9.91618 -9.20164 -7.02635 -7.01521 -7.01340 -1.05760 -1.03744 -0.97723 -0.78738 -0.73800 -0.65905 -0.58581 -0.53011 -0.48042 -0.46669 -0.44595 -0.43925 -0.41042 -0.39730 -0.38976 -0.37291 -0.34492 -0.34168 -0.30576 -0.29923 -0.29231 -0.28704 -0.26130 -0.12076 -0.09910 -0.04354 0.02703 0.06866 0.08782 0.12854 0.14035 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-0.46411 -0.85567 -1.51723 0.43012 1.42907 -0.64724 0.28372 0.07237 0.01206 0.09158 0.00087 -0.00570 0.00727 -0.00146 -0.00269 -0.08261 -0.03037 -0.12304 0.00274 0.00558 0.00042 0.00008 0.00000 0.00006 0.00001 0.00001 -0.00002 -0.00008 -0.00022 -0.00037 -0.00006 0.00002 -0.00001 -0.00001 0.00128 -0.00117 -0.00361 -0.00526 0.06054 0.06814 0.09826 -0.03236 0.02594 0.05153 0.01326 -0.07174 0.01382 -0.09280 0.10555 0.08952 0.18811 0.09181 -0.00593 0.03154 0.03304 0.00842 0.01433 -0.00479 0.00558 0.00739 -0.05221 -0.00971 -0.02061 -0.05394 -0.12157 -0.01518 -0.04895 0.09235 0.03618 -0.01873 -0.01055 -0.05871 -0.06769 0.03538 -0.03117 0.01333 -0.02522 -0.01532 0.00116 0.02398 0.00029 0.05933 0.00249 0.08466 -0.00007 -0.00418 -0.00824 0.00394 -0.04904 -0.04143 0.07240 -0.01341 -0.19130 -0.04684 -0.05794 -0.18741 0.06595 0.16361 0.55144 0.15945 -0.97405 -0.63536 0.13992 0.10588 -0.64843 0.00427 0.00837 -0.13318 0.00073 0.00110 -0.00247 0.00455 0.00324 0.01647 0.00981 0.01097 0.00040 -0.00397 -0.00004 0.00090 0.00002 0.00014 -0.00011 0.00004 0.00058 0.00031 0.00039 0.00375 0.00071 -0.00015 0.00001 0.00011 -0.00126 0.00301 -0.00192 -0.00412 0.00196 0.00550 0.03191 -0.00435 0.01766 0.02971 0.00315 -0.03756 0.00806 -0.03806 0.07092 0.06193 0.13477 0.08100 -0.00737 0.04730 0.05290 0.01432 0.01180 -0.01781 -0.04489 0.02740 -0.16544 -0.60299 -0.53280 -0.79087 -1.13131 -0.08581 -1.13004 1.41201 0.24580 -0.12292 -0.30431 0.01119 -0.11637 -0.01167 -0.46899 0.10305 -0.12044 -0.00661 0.44077 0.57560 0.02787 0.53694 -0.01793 0.48562 -0.04224 -0.05786 0.04148 0.20041 -0.15312 0.11667 0.18429 0.04084 -0.16784 -0.17736 0.06733 1.09789 0.11530 -0.95849 -0.77591 -0.19473 2.02733 0.96991 -0.17504 0.26818 0.23770 0.05226 -0.01724 0.07633 -0.00026 -0.01069 0.01898 -0.04975 -0.03106 -0.07155 -0.05046 -0.13846 0.01032 -0.00001 -0.00038 -0.01012 0.00000 0.00006 0.00000 0.00001 -0.00002 -0.00008 -0.00022 -0.00037 -0.00003 0.00001 -0.00001 0.00000 0.00135 -0.00106 -0.00361 -0.00535 0.06054 0.06821 0.09835 -0.03177 -0.01838 -0.05571 0.04948 0.04773 0.02539 0.10336 0.09240 0.09111 -0.19934 0.06527 -0.00201 -0.03627 -0.02990 -0.01143 0.01330 -0.00502 0.00053 0.01376 -0.05093 -0.01066 -0.02115 -0.02817 0.13180 0.01361 0.07550 0.06454 0.04683 -0.02208 -0.01013 0.05001 0.06234 0.04203 -0.04143 0.01714 0.01918 -0.01349 0.00792 0.02181 0.00137 0.06199 -0.00274 0.08578 -0.00408 0.00243 -0.00453 -0.01319 -0.04614 -0.03365 0.02669 -0.02607 -0.19983 0.03964 0.13324 -0.16500 -0.04026 0.16660 0.49045 -0.78435 0.19302 0.81781 0.36743 0.10105 -0.64998 0.02439 0.00853 -0.13228 0.00168 0.00074 -0.00205 0.00214 0.00359 0.01636 0.00995 0.01098 0.00115 -0.00376 0.00001 0.00046 0.00001 0.00013 0.00005 0.00004 0.00072 0.00030 0.00040 0.00376 0.00027 -0.00016 0.00004 -0.00008 -0.00324 -0.00018 -0.00197 -0.00397 0.00209 0.00487 0.03276 -0.00280 -0.01501 -0.03107 0.02156 0.02723 0.01209 0.04770 0.06727 0.06270 -0.14348 0.05978 -0.00498 -0.05112 -0.04965 -0.02086 0.01000 -0.00691 0.04915 -0.01795 -0.16467 -0.61279 -0.53548 -0.59346 1.25743 0.22096 1.54340 0.73677 0.57058 -0.15127 -0.30644 0.03866 0.10836 -0.01351 -0.44357 0.10514 -0.34945 -0.06182 -0.23613 0.44877 0.06344 0.61475 -0.12914 0.51399 -0.05992 0.12053 0.06015 -0.01162 -0.11451 -0.10834 -0.08030 -0.16466 -0.16476 -0.14600 0.11202 1.10706 0.17913 -0.96435 -0.67905 1.60200 -0.24109 -1.41015 -0.76335 0.28461 0.24505 -0.12042 -0.02381 0.06370 -0.00515 0.00942 0.01833 -0.01774 -0.03748 -0.07009 -0.05233 -0.13869 -0.00487 -0.00443 -0.00156 -0.00349 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74388 1.22396 0.97501 1.01089 1.09592 0.91734 1.79923 1.79857 1.78857 0.22787 0.22812 0.22859 0.87488 0.86406 0.73935 0.91185 0.91785 0.68973 1.13245 0.85923 0.95873 0.88598 0.98077 1.18665 1.23804 0.15120 0.38394 0.45508 1.13259 0.85908 0.98480 0.85875 1.29562 1.04663 1.01545 0.43105 0.20962 0.35906 1.13263 0.85900 0.99476 0.84890 1.18064 1.05499 1.11009 0.32474 0.34021 0.21578 1.17447 0.81421 0.75439 0.61090 0.67863 0.91015 0.97702 0.01972 0.09939 0.18640 1.17420 0.81438 0.72635 0.68594 0.89443 0.89056 0.94132 0.15930 0.15220 0.22518 1.17458 0.81412 0.81189 0.18633 0.84835 0.85394 0.76174 0.00485 0.04513 0.17220 1.17481 0.81375 0.80258 0.55550 0.84322 0.72903 0.82699 0.13751 0.16369 0.04893 0.51193 0.24574 0.51197 0.24593 0.50564 0.27471 0.50770 0.25401 0.50778 0.25418 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O C C C C H H H H H -0.035670 -0.232057 -0.192662 -0.061745 -0.225285 -0.663860 0.326875 -0.096013 0.242330 0.242096 0.219656 0.238287 0.238048 0.00000 -1.70456231e+00 1.68761365e-01 1.19555619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3326 0.4289 0.3039 4.3643 -48.5838 -57.8643 -54.5723 -0.4196 0.8512 1.3105 5.0897 -4.1908 -0.8989 -0.4196 0.8512 1.3105 -65.0739 -10.4528 -24.3082 -13.1265 -11.9347 -4.7048 -16.5931 -8.1172 -11.6895 1.2136 -1283.1054 -292.0069 -260.9412 -45.4392 -56.1633 -32.2735 -17.5483 -53.0701 -20.3172 -264.8787 -272.4323 -85.9369 -4.2057 -21.8502 -12.5579 0 -840.6082919 4.016E-9 9.642E-5 3.7840645,-3.1157778,-0.6682867,-0.3119769,0.6328341,0.9743464 C01 [X(C4H5Cl1O3)] -1.7045623 0.1687614 0.1195556 @ 0.000040991 0.000026378 0.000101265 -0.000167107 -0.000164711 0.000035389 0.000015336 -0.000174451 0.000004300 0.000039977 0.000005094 0.000049721 0.000334143 0.000171023 -0.000057388 -0.000055047 0.000068504 -0.000012198 -0.000124009 0.000183615 0.000078711 -0.000057689 -0.000010853 -0.000209663 -0.000016284 -0.000024278 0.000012314 -0.000021447 -0.000031824 -0.000007408 0.000004295 0.000000031 -0.000002561 0.000002487 -0.000027955 -0.000008565 0.000004355 -0.000020572 0.000016083 131.494 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:13ClOO1O1CCC3C3HHHHH/rB:;;;s2;s5;s2s3;s1s4s7;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000020884 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H5ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 131.494 0 1 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:13ClOO1O1CCC3C3HHHHH/rB:;;;s2;s5;s2s3;s1s4s7;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22442.inp" -scrdir="/scratch/" chk=000020884-Freq.chk nprocshared=8 mem=31GB #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 000020884 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 16 16 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 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 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 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| 0.000331 0.000096 0.037653 0.011948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.844737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 420.2984960154 98 224 98 35 35 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 131.494 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:13ClOO1O1CCC3C3HHHHH/rB:;;;s2;s5;s2s3;s1s4s7;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 3.468153 0.000000 3.484483 2.346353 0.000000 2.743080 3.172896 3.283640 0.000000 4.768952 1.512338 2.820261 4.583614 0.000000 5.653372 2.431226 4.297676 5.466985 1.521976 0.000000 2.799465 1.371775 1.246622 2.474594 2.451326 3.707698 0.000000 1.886113 2.370608 2.446147 1.222333 3.786703 4.781046 1.529135 0.000000 5.363421 2.123968 2.760427 4.724085 1.104170 2.203089 2.698951 4.098787 0.000000 4.739150 2.123346 2.764935 5.084306 1.104299 2.203177 2.698567 4.103860 1.796600 0.000000 6.625949 3.403854 4.952058 6.479800 2.157163 1.105117 4.571809 5.774434 2.553477 2.553110 0.000000 5.401430 2.683889 4.711415 5.639377 2.177302 1.102820 3.984345 4.866462 3.116220 2.548465 1.789762 0.000000 5.955592 2.684932 4.708990 5.318654 2.177336 1.102812 3.985034 4.862821 2.548146 3.116359 1.789876 1.790826 0.000000 C4H5ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 131.494 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:13ClOO1O1CCC3C3HHHHH/rB:;;;s2;s5;s2s3;s1s4s7;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 2.8069279 0.8550704 0.8181717 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= 1953 NPrTT= 9773 LenC2= 1824 LenP2D= 6409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.93D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 95 95 95 95 95 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -840.343812820263 -839.784159652718 0.559653167546 -840.259635134850 -0.475475482132 -840.606073292675 -0.346438157825 -840.601904317812 0.004168974863 -840.607367976769 -0.005463658957 -840.608283119576 -0.000915142806 -840.608335474689 -0.000052355114 -840.608341172425 -0.000005697735 -840.608276841241 0.000064331184 -840.608276537541 0.000000303700 -840.608276931208 -0.000000393668 -840.608276925088 0.000000006120 -840.608276984999 -0.000000059912 -840.608276985389 -0.000000000390 -840.608276985403 -0.000000000014 -840.608276985408 -0.000000000005 -840.608276985415 -0.000000000007 -840.608276985 18 8.376756630251e+02 -2.825979108656e+03 7.273966726299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12737002. IVT= 48920 IEndB= 48920 NGot= 4160749568 MDV= 4148932123 LenX= 4148932123 LenY= 4148922078 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12712578. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.25D-15 2.38D-09 XBig12= 1.03D+02 3.92D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.25D-15 2.38D-09 XBig12= 1.10D+02 1.81D+00. 39 vectors produced by pass 2 Test12= 5.25D-15 2.38D-09 XBig12= 9.70D-01 1.82D-01. 39 vectors produced by pass 3 Test12= 5.25D-15 2.38D-09 XBig12= 6.15D-04 3.81D-03. 28 vectors produced by pass 4 Test12= 5.25D-15 2.38D-09 XBig12= 1.41D-07 4.07D-05. 5 vectors produced by pass 5 Test12= 5.25D-15 2.38D-09 XBig12= 1.40D-11 5.41D-07. 3 vectors produced by pass 6 Test12= 5.25D-15 2.38D-09 XBig12= 3.09D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 192 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.712 -4.476 57.783 -1.003 4.323 55.281 106.494 -13.282 122.308 -4.861 14.877 123.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT151.700S 2017-04-26T18:41:16.000+02:00 -100.72314 -18.84785 -18.84048 -18.80766 -10.07876 -10.07864 -9.98674 -9.91618 -9.20164 -7.02635 -7.01521 -7.01340 -1.05760 -1.03744 -0.97723 -0.78738 -0.73799 -0.65905 -0.58581 -0.53011 -0.48042 -0.46668 -0.44595 -0.43925 -0.41042 -0.39730 -0.38976 -0.37291 -0.34492 -0.34167 -0.30576 -0.29923 -0.29231 -0.28703 -0.26129 -0.12076 -0.09910 -0.04354 0.02703 0.06867 0.08783 0.12854 0.14036 0.14752 0.16635 0.17095 0.18196 0.20521 0.22345 0.23157 0.25137 0.25836 0.27612 0.28545 0.29250 0.33846 0.36536 0.41210 0.42806 0.43861 0.46719 0.52107 0.58232 0.59856 0.61473 0.63441 0.65570 0.69688 0.71443 0.72018 0.75702 0.77207 0.81615 0.84361 0.87634 0.91504 0.96510 1.03221 1.05132 1.05967 1.08090 1.14400 1.22805 1.55355 1.59177 1.65905 5.85340 5.87542 5.89039 8.68226 22.26192 22.44732 22.46805 22.59394 41.42495 41.46001 41.47110 217.56154 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O C C C C H H H H H -0.035680 -0.232098 -0.192681 -0.061732 -0.225220 -0.663858 0.326914 -0.096016 0.242315 0.242075 0.219650 0.238280 0.238051 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O O O C C C C -0.035680 -0.232098 -0.192681 -0.061732 0.259171 0.032123 0.326914 -0.096016 0.00000 -1.66553674e+00 -4.09906757e-01 -7.84419103e-02 7.67124418e+01 -4.47597398e+00 5.77829305e+01 -1.00305405e+00 4.32300532e+00 5.52814427e+01 -20.3249 -7.7822 -0.0016 -0.0010 0.0028 3.3372 5.0715 42.6079 100.6815 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 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|A|A|A -20.2617 42.5672 100.6797 118.6926 205.7566 251.5774 259.1919 344.9056 355.1770 439.4675 623.8261 662.1564 754.6970 796.4257 799.3050 912.3914 1009.4266 1113.4736 1130.8295 1176.3859 1249.6820 1353.5767 1404.1611 1462.9216 1470.6454 1483.8223 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