Gaussian 09 GINC-KIMIK2028 CBGUSER 000075254 EM64L-G09RevD.01 10-Jun-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 149.04750959999996 0 1 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,3.3,4.3,9.1/rA:15FFFOO1C3CC3CC3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10120.inp" -scrdir="/scratch/" chk=000075254.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 000075254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 16 16 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 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 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 R13 R14 1 2 3 4 4 5 6 6 8 9 9 9 10 10 7 7 7 6 8 8 7 10 9 11 12 13 14 15 1.3578 1.3579 1.3578 1.3807 1.3714 1.2243 1.4894 1.3396 1.5007 1.0929 1.0929 1.0938 1.0846 1.0847 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 4 4 7 1 1 1 2 2 3 4 4 5 8 8 8 11 11 12 6 6 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 7 10 10 2 3 6 3 6 6 5 9 9 11 12 13 12 13 13 14 15 15 113.9977 114.1435 121.9311 123.9254 106.7722 106.6405 111.5591 106.6283 111.5564 113.2865 127.4846 108.937 123.5762 109.8333 109.822 109.3653 110.6782 108.4785 108.6293 120.9709 121.0708 117.9584 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 8 8 6 6 4 4 4 10 10 10 4 4 7 7 4 4 4 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 8 8 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 7 10 5 9 1 2 3 1 2 3 14 15 14 15 11 12 13 11 12 13 90.0169 -90.0083 0.0082 179.4722 -0.0023 -119.3227 120.3465 -179.9765 60.7031 -59.6277 -0.0251 179.9973 179.9472 -0.0304 59.7534 -62.187 178.6945 -120.7571 117.3025 -1.816 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 66 100 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 13105 LenC2= 2370 LenP2D= 8618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00359 0.00453 0.02116 0.02337 0.03298 0.03432 0.04372 0.07191 0.07347 0.09732 0.10981 0.13786 0.15561 0.16140 0.16155 0.16672 0.17715 0.21193 0.24100 0.25234 0.26435 0.26708 0.28454 0.30780 0.32723 0.34317 0.34454 0.34485 0.35037 0.35390 0.35508 0.37898 0.42251 0.47541 0.53427 0.56732 0.65362 0.90201 RFO step: Lambda=-2.86381496D-08. 1 2 0.00037341 0.00000009 0.00000011 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 2.67455 2.66567 2.67477 2.67094 2.70199 2.34713 2.86106 2.55626 2.84848 2.08568 2.08540 2.07692 2.05860 2.06515 2.16236 1.87150 2.26646 2.14523 1.86454 1.85522 1.95880 1.86465 1.95460 1.95926 2.15685 1.89239 2.23395 1.92071 1.92147 1.91273 1.86978 1.91881 1.92001 2.12708 2.07292 2.08319 3.12409 -0.01744 0.00227 -3.13864 -1.04925 3.13679 1.03916 2.09229 -0.00486 -2.10249 0.00176 -3.14113 -3.13976 0.00053 1.04045 -1.01664 -3.13068 -2.10043 2.12566 0.01163 0.00008 0.00004 -0.00004 0.00002 -0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00009 -0.00013 -0.00002 -0.00016 0.00007 -0.00004 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00006 -0.00006 -0.00004 -0.00001 0.00003 0.00012 -0.00001 0.00013 -0.00012 0.00005 0.00002 0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00007 0.00009 0.00104 0.00111 -0.00001 0.00000 -0.00043 -0.00034 -0.00044 -0.00049 -0.00041 -0.00051 -0.00011 0.00003 -0.00003 0.00011 -0.00024 -0.00024 -0.00020 -0.00022 -0.00022 -0.00018 0.00010 0.00002 -0.00006 0.00003 -0.00002 -0.00001 -0.00008 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00008 0.00007 -0.00007 0.00000 -0.00002 0.00003 -0.00006 0.00009 -0.00009 0.00005 0.00008 -0.00002 -0.00005 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00039 -0.00049 0.00011 0.00001 -0.00009 0.00004 -0.00005 0.00000 0.00013 0.00004 -0.00016 0.00012 -0.00028 0.00000 -0.00004 -0.00005 -0.00007 -0.00014 -0.00015 -0.00017 0.00026 0.00011 -0.00019 0.00001 -0.00018 0.00006 -0.00012 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00007 0.00010 -0.00007 -0.00003 -0.00008 -0.00002 -0.00010 0.00009 -0.00006 0.00017 0.00006 0.00010 -0.00017 0.00003 0.00006 -0.00001 -0.00004 -0.00001 -0.00004 -0.00005 -0.00004 0.00009 0.00064 0.00061 0.00009 0.00002 -0.00052 -0.00030 -0.00049 -0.00049 -0.00027 -0.00047 -0.00027 0.00014 -0.00030 0.00011 -0.00028 -0.00029 -0.00027 -0.00036 -0.00037 -0.00035 2.67481 2.66578 2.67458 2.67095 2.70181 2.34719 2.86094 2.55631 2.84845 2.08569 2.08541 2.07691 2.05859 2.06514 2.16243 1.87160 2.26639 2.14520 1.86446 1.85520 1.95870 1.86474 1.95454 1.95943 2.15691 1.89249 2.23378 1.92074 1.92153 1.91272 1.86974 1.91880 1.91997 2.12702 2.07288 2.08328 3.12473 -0.01683 0.00237 -3.13863 -1.04977 3.13648 1.03867 2.09180 -0.00514 -2.10295 0.00149 -3.14099 -3.14007 0.00064 1.04017 -1.01693 -3.13095 -2.10079 2.12529 0.01128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.001290 0.000373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.927592e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 6 6 8 9 9 9 10 10 7 7 7 6 8 8 7 10 9 11 12 13 14 15 1.4153 1.4106 1.4154 1.4134 1.4298 1.242 1.514 1.3527 1.5073 1.1037 1.1035 1.0991 1.0894 1.0928 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 4 4 7 1 1 1 2 2 3 4 4 5 8 8 8 11 11 12 6 6 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 7 10 10 2 3 6 3 6 6 5 9 9 11 12 13 12 13 13 14 15 15 123.894 107.2289 129.8586 122.9125 106.83 106.2961 112.2309 106.8368 111.9906 112.2572 123.5784 108.4257 127.9958 110.0487 110.092 109.5911 107.1304 109.9395 110.0087 121.8725 118.7694 119.3581 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 8 8 6 6 4 4 4 10 10 10 4 4 7 7 4 4 4 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 6 6 8 8 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 7 10 5 9 1 2 3 1 2 3 14 15 14 15 11 12 13 11 12 178.9971 -0.9995 0.1302 -179.8311 -60.1178 179.7246 59.5395 119.8791 -0.2785 -120.4636 0.1009 -179.9735 -179.8952 0.0303 59.6133 -58.2494 -179.3747 -120.3457 121.7915 -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 0 0 0 149.04750959999996 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,3.3,4.3,9.1/rA:15FFFOO1C3CC3CC3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.179777 0.000000 2.177863 2.177737 0.000000 2.553070 3.355376 3.382798 0.000000 3.448061 3.377641 4.661806 2.328771 0.000000 2.355458 2.355468 2.379261 1.380663 2.693582 0.000000 1.357794 1.357853 1.357790 2.409725 3.335493 1.489409 0.000000 3.092293 3.668543 4.373543 1.371361 1.224344 2.308017 3.147704 0.000000 4.040430 5.062083 5.549489 2.338504 2.404899 3.611454 4.413665 1.500728 0.000000 3.622571 2.990307 3.013829 2.378460 3.311901 1.339571 2.497969 3.141417 4.435374 0.000000 3.767005 5.215473 5.471365 2.600485 3.108960 3.905237 4.437424 2.135305 1.092888 4.935405 0.000000 4.758398 5.722645 5.981835 2.619298 3.091007 3.913572 4.962542 2.135173 1.092902 4.507758 1.797883 0.000000 4.737528 5.580381 6.377348 3.279181 2.540786 4.424535 5.148085 2.130094 1.093835 5.186640 1.774448 1.776139 0.000000 4.467784 3.999014 4.026546 2.639050 3.507843 2.113346 3.483998 3.259796 4.350613 1.084627 4.999146 4.182607 5.075013 0.000000 4.056952 2.929000 2.943274 3.365738 4.072032 2.114416 2.747810 4.092589 5.458590 1.084678 5.930549 5.582622 6.164865 1.859051 0.000000 2.3130591 0.9269073 0.8699677 -10.16532 -10.05346 -10.00838 -9.94401 -9.91402 -1.23940 -1.14574 -1.14180 -1.07389 -0.98380 -0.77887 -0.70368 -0.67036 -0.61519 -0.57730 -0.54539 -0.54085 -0.48228 -0.45917 -0.44793 -0.43942 -0.41823 -0.41128 -0.40895 -0.38514 -0.37965 -0.37295 -0.37037 -0.35892 -0.35679 -0.35048 -0.29963 -0.27701 -0.25118 -0.08726 -0.06130 0.02408 0.08160 0.09635 0.09806 0.10992 0.12519 0.13484 0.14334 0.14879 0.15962 0.17362 0.19347 0.21909 0.22925 0.24036 0.25988 0.26131 0.28942 0.29697 0.31548 0.32915 0.35413 0.36777 0.38811 0.43076 0.43962 0.46823 0.51220 0.52657 0.60915 0.62915 0.64470 0.66959 0.69820 0.75224 0.78853 0.81179 0.83342 0.84798 0.85845 0.88258 0.90203 0.91430 0.97314 1.01172 1.02275 1.06430 1.08061 1.09304 1.12777 1.15566 1.16446 1.21227 1.27573 1.62257 1.66987 1.81043 1.87038 2.16330 22.23515 22.34965 22.43145 22.60414 22.63398 41.49285 41.50403 52.91171 52.93400 53.04789 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 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 -24.31747 -24.31664 -24.31221 -18.84757 -18.78399 -10.16532 -10.05346 -10.00838 -9.94401 -9.91402 -1.23940 -1.14574 -1.14180 -1.07389 -0.98380 -0.77887 -0.70368 -0.67036 -0.61519 -0.57730 -0.54539 -0.54085 -0.48228 -0.45917 -0.44793 -0.43942 -0.41823 -0.41128 -0.40895 -0.38514 -0.37965 -0.37295 -0.37037 -0.35892 -0.35679 -0.35048 -0.29963 -0.27701 -0.25118 -0.08726 -0.06130 0.02408 0.08160 0.09635 0.09806 0.10992 0.12519 0.13484 0.14334 0.14879 0.15962 0.17362 0.19347 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13097 0.86125 1.03024 0.89826 1.38652 1.15830 1.39214 0.47010 0.32540 0.48232 1.13099 0.86126 1.03112 0.89829 1.39682 1.41291 1.12417 0.47646 0.49436 0.30366 1.13098 0.86126 1.03012 0.89991 1.18333 1.41284 1.33901 0.33985 0.49392 0.44672 1.13229 0.85933 0.94882 0.88722 1.02969 1.25915 1.18193 0.16600 0.41835 0.35714 1.13252 0.85914 0.98026 0.84289 1.28157 1.03943 1.06525 0.41543 0.36919 0.20128 1.17430 0.81409 0.77505 0.25249 0.78481 0.94525 0.85713 -0.07752 -0.00718 0.14889 1.17466 0.81387 0.82775 0.21516 0.81574 0.82658 0.73169 0.08660 0.11762 0.08005 1.17460 0.81404 0.81465 0.20503 0.85684 0.74452 0.86087 0.08647 0.13854 0.07289 1.17413 0.81430 0.72897 0.70471 0.88585 0.93633 0.94324 0.15761 0.20081 0.20603 1.17439 0.81417 0.75958 0.59754 0.94183 0.92939 0.76152 0.24881 0.09633 0.24038 0.50646 0.23702 0.50714 0.24563 0.50748 0.24050 0.50953 0.23913 0.51013 0.22523 1.8424 -2.1649 -1.8336 3.3828 -52.7030 -50.4899 -62.5838 3.1854 -4.7224 -0.6906 2.5559 4.7690 -7.3249 3.1854 -4.7224 -0.6906 10.8242 -8.6856 -2.5094 -4.7350 1.9822 -5.7075 -9.7716 4.0404 1.9128 1.6123 -1008.5901 -310.2568 -234.4754 -3.7101 -10.6135 -10.9366 0.2692 6.4781 1.0181 -218.9239 -226.5508 -96.4127 -0.5345 -3.3161 -4.9153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.04750959999996 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,3.3,4.3,9.1/rA:15FFFOO1C3CC3CC3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.269144 0.000000 2.265121 2.269337 0.000000 2.805008 3.622229 2.800040 0.000000 4.926433 5.298105 4.942475 2.356171 0.000000 2.432430 2.425175 2.432900 1.413403 2.908275 0.000000 1.415310 1.410614 1.415426 2.357447 4.365315 1.514006 0.000000 4.147028 4.907752 4.154101 1.429832 1.242047 2.509204 3.742074 0.000000 4.813355 5.996462 4.814578 2.383058 2.473833 3.746636 4.678087 1.507349 0.000000 3.498805 2.782575 3.502992 2.505643 2.906759 1.352715 2.519457 3.081351 4.537590 0.000000 4.515314 6.063122 4.939663 2.637591 3.175322 3.993048 4.711344 2.151952 1.103692 4.916435 0.000000 4.939666 6.058539 4.513090 2.627296 3.182625 3.986069 4.707779 2.152390 1.103544 4.909046 1.775795 0.000000 5.852606 6.953922 5.854820 3.337661 2.641111 4.613346 5.683154 2.142662 1.099056 5.202094 1.803720 1.804362 0.000000 4.406746 3.871186 4.411048 2.838283 2.275675 2.138402 3.519751 2.876204 4.382593 1.089363 4.890546 4.882115 4.835984 0.000000 3.740440 2.392887 3.746910 3.453552 3.970986 2.108808 2.719406 4.165644 5.603080 1.092830 5.932412 5.926336 6.292764 1.883694 0.000000 2.3799606 0.7903021 0.6728028 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 13105 LenC2= 2332 LenP2D= 8389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -642.522832103848 -642.407037413339 0.115794690509 -642.699529575430 -0.292492162091 -642.724160120488 -0.024630545058 -642.784314345316 -0.060154224829 -642.788706554732 -0.004392209416 -642.788937289946 -0.000230735214 -642.788981729857 -0.000044439912 -642.788983718205 -0.000001988348 -642.789010550866 -0.000026832661 -642.789010674184 -0.000000123318 -642.789010653307 0.000000020877 -642.789010707045 -0.000000053738 -642.789010710454 -0.000000003409 -642.789010710567 -0.000000000113 -642.789010710605 -0.000000000039 -642.789010710608 -0.000000000003 -642.789010711 17 6.409348005395e+02 -2.680149194307e+03 8.150289888833e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19635409. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.24839292e-01 -8.51736660e-01 -7.21384345e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 8 8 6 6 6 6 6 1 1 1 1 1 0.017519718 0.040794116 -0.012892995 -0.013160129 0.000583792 0.047513433 -0.040356339 -0.010687831 -0.024572154 -0.003746171 -0.005178205 -0.019791765 -0.017007080 -0.006807597 0.027909226 -0.014744864 -0.021911476 -0.001174245 0.016380498 -0.013536346 -0.002022432 0.052347983 0.020421281 -0.007584927 0.004671660 0.002924888 0.004057043 -0.004951254 -0.001566727 0.000154635 -0.000240682 0.002646546 -0.007865708 0.001910243 -0.002342645 -0.007828699 0.002202394 0.000597411 0.003208154 0.004695075 -0.003844254 -0.000554933 -0.005521053 -0.002092951 0.001445367 0.052347983 0.017084300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -642.811467693253 -642.811490141114 -0.000022447861 -642.811488234236 0.000001906878 -642.811490317498 -0.000002083263 -642.811490387295 -0.000000069796 -642.811490388123 -0.000000000828 -642.811490388156 -0.000000000034 -642.811490388169 -0.000000000013 -642.811490388165 0.000000000004 -642.811490388 9 6.400912831194e+02 -2.628514647560e+03 7.898570474807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19632866. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -24.318884 -24.311194 -24.311137 -18.849126 -18.798893 -10.167465 -10.068717 -10.017358 -9.936526 -9.930403 -1.200392 -1.125573 -1.119006 -1.048249 -0.979969 -0.773062 -0.709298 -0.666057 -0.613767 -0.548318 -0.526436 -0.524147 -0.477772 -0.462365 -0.449503 -0.426124 -0.415394 -0.400499 -0.395389 -0.387502 -0.386098 -0.371516 -0.364420 -0.355380 -0.352350 -0.343051 -0.336067 -0.261287 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2.141768 2.476615 1.731383 1.946056 2.259470 3.039904 4.260270 2.340669 3.118256 1.814220 1.943676 1.430822 1.399663 1.684341 1.079718 1.596906 1.710590 1.214390 1.621262 1.372813 1.536228 1.424391 1.782335 1.418937 1.674865 2.258984 2.207823 1.564637 2.038348 1.635834 1.525286 3.367967 2.283125 2.998745 2.635558 2.249653 2.734792 2.445055 3.050417 2.829454 3.124065 3.071712 3.052061 2.912482 3.018928 3.323540 3.185710 3.444912 2.973599 2.977173 2.553278 2.794610 3.419342 3.052047 3.155968 3.179751 2.917803 2.891653 3.058589 5.056160 5.360419 6.295196 6.341486 6.486133 57.401761 57.403890 57.381886 57.387580 57.401559 105.849781 105.844280 135.443845 135.437536 135.432579 6.400912831194D+02 PT1523S 2017-06-10T12:09:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O O C C C C C H H H H H -0.135514 -0.130042 -0.137943 -0.239917 -0.186960 0.332702 0.310285 0.231544 -0.751974 -0.563944 0.256522 0.247235 0.252018 0.251342 0.264647 0.00000 -10.16746 -10.06872 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-0.02211 1.66435 0.34315 0.60535 -0.01856 1.51727 1.50879 -0.02001 0.10602 -1.57198 0.87585 0.48076 1.59629 -0.01378 -0.58943 -0.00641 -0.02519 -0.61405 -0.02334 0.38436 -0.24381 1.41304 -0.06376 0.68952 -0.01212 0.43897 -0.04529 -0.02606 -0.20458 0.05935 0.65443 -1.83967 -0.08584 2.48522 1.45409 2.49125 0.08395 0.76847 -0.00339 0.05515 -0.31421 -0.03861 0.06935 -0.07997 -0.04876 -0.06030 0.08053 -0.02914 -0.00018 0.01248 0.03815 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13104 0.86123 1.03226 0.91295 1.41490 1.13585 1.35494 0.50047 0.34215 0.46783 1.13103 0.86123 1.03202 0.90816 1.16385 1.35808 1.38827 0.35580 0.47114 0.48911 1.13104 0.86123 1.03225 0.91303 1.41362 1.40382 1.08818 0.49988 0.49102 0.31964 1.13235 0.85933 0.95018 0.88580 0.98076 1.22046 1.23503 0.13957 0.41531 0.45187 1.13255 0.85913 0.98031 0.85512 1.29877 1.05644 1.01935 0.42211 0.25068 0.33335 1.17441 0.81422 0.77877 0.24701 0.75092 0.91144 0.88466 -0.11372 0.02620 0.16051 1.17489 0.81379 0.82039 0.33390 0.81815 0.75475 0.71064 0.09435 0.09811 0.08290 1.17474 0.81399 0.81721 0.23849 0.79645 0.85110 0.75941 0.08122 0.06510 0.12371 1.17416 0.81433 0.72772 0.72070 0.91096 0.90840 0.93116 0.17246 0.17920 0.20080 1.17439 0.81428 0.75499 0.61052 0.98887 0.87228 0.76845 0.24552 0.13447 0.21402 0.50074 0.23718 0.50082 0.23722 0.50412 0.24530 0.50036 0.20511 0.50506 0.24421 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O O C C C C C H H H H H -0.153620 -0.158689 -0.153725 -0.270656 -0.207813 0.365588 0.298128 0.278572 -0.739884 -0.577782 0.262078 0.261959 0.250576 0.294534 0.250734 0.00000 8.91768730e-01 -9.22070850e-02 5.83634169e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2666 -0.2344 0.0148 2.2788 -55.5861 -56.9114 -57.0668 8.3009 -5.3072 -0.4992 0.9353 -0.3899 -0.5454 8.3009 -5.3072 -0.4992 10.6443 24.5086 24.5748 -11.5764 24.6053 -1.4473 -1.2732 8.2053 10.9730 3.7674 -1274.0323 -364.4242 -211.2723 87.0723 -31.2732 61.1089 50.2034 -6.7190 60.2422 -294.8530 -251.9462 -93.8768 23.3713 -4.8687 17.8018 0 -642.8114904 3.35E-9 3.256E-5 0.6953902,-0.2898946,-0.4054956,6.1715084,-3.9457547,-0.3711082 C01 [X(C5H5F3O2)] 0.8917687 -0.0922071 0.0058363 @ -0.000001689 0.000067427 0.000033674 -0.000027452 -0.000023906 0.000019840 -0.000004326 0.000004031 0.000039607 0.000044209 -0.000027321 0.000002017 0.000025147 -0.000009532 -0.000003220 -0.000052691 0.000068543 -0.000010794 0.000051453 -0.000099222 -0.000092434 -0.000042883 0.000043902 -0.000001862 -0.000002765 -0.000020994 0.000000020 0.000001411 -0.000028098 0.000033871 -0.000002354 0.000008687 0.000000259 0.000001562 0.000008754 -0.000001528 0.000000596 0.000010069 -0.000003704 0.000005289 -0.000000173 -0.000011007 0.000004492 -0.000002168 -0.000004738 149.04750959999996 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,3.3,4.3,9.1/rA:15FFFOO1C3CC3CC3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000075254 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5F3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 149.04750959999996 0 1 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,3.3,4.3,9.1/rA:15FFFOO1C3CC3CC3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8709.inp" -scrdir="/scratch/" chk=000075254-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 000075254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 16 16 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 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 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| 0.000116 0.000041 0.033420 0.007703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.292524e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 555.7548413486 110 260 110 39 39 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.04750959999996 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,3.3,4.3,9.1/rA:15FFFOO1C3CC3CC3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.269144 0.000000 2.265120 2.269337 0.000000 2.805008 3.622230 2.800041 0.000000 4.926432 5.298105 4.942474 2.356171 0.000000 2.432431 2.425175 2.432900 1.413404 2.908274 0.000000 1.415310 1.410615 1.415425 2.357447 4.365315 1.514006 0.000000 4.147028 4.907753 4.154101 1.429832 1.242047 2.509204 3.742074 0.000000 4.813355 5.996463 4.814578 2.383058 2.473833 3.746636 4.678087 1.507349 0.000000 3.498805 2.782575 3.502991 2.505642 2.906759 1.352714 2.519457 3.081350 4.537590 0.000000 4.515313 6.063123 4.939664 2.637590 3.175322 3.993048 4.711343 2.151952 1.103692 4.916434 0.000000 4.939665 6.058540 4.513091 2.627296 3.182624 3.986069 4.707779 2.152389 1.103544 4.909045 1.775795 0.000000 5.852606 6.953923 5.854820 3.337661 2.641111 4.613346 5.683154 2.142663 1.099056 5.202094 1.803721 1.804362 0.000000 4.406746 3.871186 4.411048 2.838283 2.275674 2.138402 3.519751 2.876203 4.382593 1.089364 4.890546 4.882115 4.835984 0.000000 3.740441 2.392887 3.746910 3.453552 3.970985 2.108808 2.719406 4.165644 5.603080 1.092831 5.932412 5.926336 6.292764 1.883694 0.000000 C5H5F3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.04750959999996 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,3.3,4.3,9.1/rA:15FFFOO1C3CC3CC3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;; 2.3799612 0.7903021 0.6728028 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 13105 LenC2= 2332 LenP2D= 8389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -642.534214269662 -642.348292901699 0.185921367963 -642.693572859671 -0.345279957972 -642.755714538989 -0.062141679318 -642.802809122342 -0.047094583353 -642.810961540424 -0.008152418082 -642.811459048191 -0.000497507767 -642.811484606303 -0.000025558112 -642.811487623948 -0.000003017645 -642.811475485807 0.000012138141 -642.811475246306 0.000000239501 -642.811475661937 -0.000000415630 -642.811475675780 -0.000000013844 -642.811475687980 -0.000000012200 -642.811475689050 -0.000000001070 -642.811475689160 -0.000000000110 -642.811475689156 0.000000000004 -642.811475689 17 6.400912966153e+02 -2.628514888860e+03 7.898572752074e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19633046. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19622060. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.77D-15 2.08D-09 XBig12= 1.33D+02 5.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.77D-15 2.08D-09 XBig12= 5.98D+01 1.49D+00. 45 vectors produced by pass 2 Test12= 5.77D-15 2.08D-09 XBig12= 4.32D-01 1.54D-01. 45 vectors produced by pass 3 Test12= 5.77D-15 2.08D-09 XBig12= 2.49D-04 2.81D-03. 36 vectors produced by pass 4 Test12= 5.77D-15 2.08D-09 XBig12= 5.80D-08 4.15D-05. 7 vectors produced by pass 5 Test12= 5.77D-15 2.08D-09 XBig12= 1.11D-11 4.82D-07. 2 vectors produced by pass 6 Test12= 5.77D-15 2.08D-09 XBig12= 7.76D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 225 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.823 6.169 73.912 -0.093 -0.008 38.732 107.134 -0.897 153.228 -0.317 0.158 61.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT276.600S 2017-06-10T12:10:34.000+02:00 -24.31889 -24.31119 -24.31113 -18.84911 -18.79888 -10.16746 -10.06870 -10.01738 -9.93654 -9.93040 -1.20039 -1.12557 -1.11900 -1.04824 -0.97996 -0.77306 -0.70930 -0.66606 -0.61376 -0.54832 -0.52643 -0.52415 -0.47777 -0.46236 -0.44950 -0.42612 -0.41540 -0.40049 -0.39538 -0.38750 -0.38610 -0.37151 -0.36441 -0.35537 -0.35234 -0.34305 -0.33606 -0.26128 -0.26029 -0.09580 -0.05984 -0.00289 0.03559 0.07174 0.07625 0.09073 0.10575 0.11963 0.12990 0.14157 0.15490 0.16941 0.18443 0.22358 0.22555 0.24545 0.24688 0.25245 0.28344 0.29325 0.32604 0.33343 0.34055 0.34207 0.38228 0.39273 0.42178 0.47248 0.51260 0.52058 0.60158 0.63492 0.65521 0.69290 0.72325 0.72787 0.75431 0.78580 0.83961 0.84404 0.85745 0.87457 0.91333 0.94657 0.96155 0.98229 1.03249 1.06954 1.07317 1.07878 1.11179 1.13752 1.21197 1.26155 1.26997 1.59397 1.63865 1.75212 1.86263 2.17034 22.20926 22.33589 22.42464 22.58624 22.62108 41.46693 41.48134 52.88469 52.92136 53.04470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O O C C C C C H H H H H -0.153611 -0.158700 -0.153697 -0.270656 -0.207851 0.365328 0.298175 0.278675 -0.739806 -0.577733 0.262056 0.261941 0.250554 0.294560 0.250765 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F F F O O C C C C C -0.153611 -0.158700 -0.153697 -0.270656 -0.207851 0.365328 0.298175 0.278675 0.034744 -0.032408 0.00000 -8.96291300e-01 -1.36958593e-02 -1.10304796e-02 7.28227799e+01 6.16886703e+00 7.39118825e+01 -9.29690950e-02 -7.79689584e-03 3.87323703e+01 -10.9890 -1.6257 -0.0010 -0.0010 0.0002 10.5108 36.3083 44.1744 72.2010 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 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|A|A|A|A|A|A 36.2613 43.7460 72.1738 118.5038 138.3916 239.5100 239.6258 304.7199 359.1077 402.8283 434.1876 516.5531 518.8802 547.1161 638.8482 641.0521 732.7505 742.3371 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