Gaussian 09 GINC-KIMIK2063 CBGUSER 000238392 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.03581279999997 0 1 AuxInfo=1/0/N:9,7,8,6,1,2,3,4,5/E:(2,3)(5,6,7,8)/rA:15FFFFOCCCCHHHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3016.inp" -scrdir="/scratch/" chk=000238392.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 16 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 0 0 0 1 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 5 5 6 6 6 7 8 9 9 9 7 7 8 8 6 15 7 8 9 10 11 12 13 14 1.3562 1.3545 1.3562 1.3545 1.4147 0.9865 1.5624 1.5624 1.5259 1.1124 1.1124 1.093 1.1024 1.1024 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 A23 A24 A25 6 5 5 5 7 7 8 1 1 1 2 2 6 3 3 3 4 4 6 6 6 6 12 12 13 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 7 8 9 8 9 9 2 6 10 6 10 10 4 6 11 6 11 11 12 13 14 13 14 14 112.4773 111.0799 111.0867 104.4759 110.4332 109.7969 109.8089 101.4653 111.8717 109.1085 109.6764 109.4038 114.5098 101.4613 111.863 109.1107 109.6885 109.4014 114.5102 113.2573 110.8961 110.8971 108.3574 108.3601 104.672 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 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 D30 15 15 15 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 8 9 1 2 10 1 2 10 1 2 10 3 4 11 3 4 11 3 4 11 12 13 14 12 13 14 12 13 14 -61.65 61.6924 -179.97 63.7304 -48.0481 -171.4702 -59.9859 -171.7644 64.8135 178.785 67.0065 -56.4156 -63.5501 48.2258 171.6545 60.1623 171.9382 -64.6331 -178.6157 -66.8399 56.5888 -179.9627 -57.8884 57.9588 60.846 -177.0797 -61.2325 -60.7575 61.3168 177.164 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 79 100 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= 2211 NPrTT= 11532 LenC2= 2130 LenP2D= 7901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.32D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00424 0.00441 0.01498 0.04804 0.05396 0.05539 0.05594 0.05818 0.06179 0.06752 0.07494 0.09117 0.14223 0.15227 0.15745 0.16000 0.16000 0.16115 0.16242 0.16539 0.22565 0.22962 0.23924 0.24587 0.26624 0.29854 0.32222 0.32347 0.33371 0.33421 0.33488 0.34482 0.41515 0.46746 0.47635 0.50209 0.53720 0.54068 RFO step: Lambda=-3.93836882D-06. 1 2 3 0.00161141 0.00000181 0.00000000 0.00000180 0.00000032 0.00000032 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 A23 A24 A25 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 D30 2.71128 2.69556 2.71123 2.69558 2.74299 1.87797 2.94012 2.94016 2.90270 2.09062 2.09061 2.08816 2.07880 2.07880 1.90757 1.93177 1.93178 1.86537 1.88623 1.92445 1.92468 1.85578 1.91379 1.87894 1.92747 1.87360 2.00754 1.85573 1.91373 1.87892 1.92756 1.87356 2.00761 1.95351 1.90058 1.90056 1.90169 1.90179 1.90525 -1.04610 1.04480 3.14109 0.84043 -1.19897 2.96055 -1.27759 2.96620 0.84253 2.90072 0.86132 -1.26235 -0.83893 1.20043 -2.95902 1.27908 -2.96474 -0.84101 -2.89937 -0.86000 1.26373 -3.14085 -1.03724 1.03862 1.04165 -3.13793 -1.06207 -1.04002 1.06359 3.13945 0.00064 -0.00062 0.00064 -0.00062 -0.00011 -0.00001 0.00002 0.00001 -0.00006 0.00001 0.00001 0.00002 0.00007 0.00007 0.00001 -0.00004 -0.00004 0.00011 0.00016 -0.00009 -0.00010 0.00011 0.00013 0.00009 -0.00041 0.00030 -0.00018 0.00012 0.00012 0.00010 -0.00042 0.00030 -0.00019 0.00008 0.00004 0.00004 -0.00005 -0.00005 -0.00006 -0.00007 0.00007 0.00000 -0.00007 -0.00004 0.00003 -0.00009 -0.00006 0.00000 -0.00002 0.00001 0.00008 0.00007 0.00004 -0.00003 0.00009 0.00006 -0.00001 0.00002 -0.00001 -0.00007 0.00000 0.00001 -0.00001 0.00004 0.00005 0.00003 -0.00004 -0.00003 -0.00005 -0.00027 0.00001 -0.00026 0.00001 -0.00019 0.00001 -0.00035 -0.00035 0.00005 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00008 -0.00011 -0.00012 -0.00001 0.00014 0.00005 0.00005 0.00021 -0.00006 0.00014 -0.00016 0.00011 -0.00020 0.00021 -0.00006 0.00014 -0.00016 0.00011 -0.00020 -0.00006 0.00011 0.00011 0.00001 0.00002 -0.00020 -0.00001 0.00001 0.00000 -0.00083 -0.00095 -0.00083 -0.00070 -0.00083 -0.00070 -0.00088 -0.00101 -0.00088 0.00088 0.00101 0.00088 0.00076 0.00089 0.00076 0.00094 0.00107 0.00094 0.00001 0.00006 -0.00005 0.00012 0.00017 0.00007 -0.00011 -0.00006 -0.00017 0.00150 -0.00156 0.00150 -0.00156 0.00000 -0.00007 0.00109 0.00105 -0.00049 0.00007 0.00007 0.00012 0.00018 0.00017 0.00030 0.00022 0.00023 0.00041 -0.00021 -0.00028 -0.00036 0.00015 -0.00003 0.00065 -0.00099 0.00110 -0.00077 0.00015 -0.00002 0.00069 -0.00101 0.00112 -0.00081 0.00101 -0.00004 -0.00004 -0.00034 -0.00036 -0.00025 0.00004 0.00007 0.00001 -0.00171 -0.00130 -0.00142 -0.00199 -0.00158 -0.00170 -0.00125 -0.00084 -0.00096 0.00157 0.00115 0.00125 0.00185 0.00142 0.00152 0.00115 0.00073 0.00083 -0.00012 0.00007 -0.00028 -0.00047 -0.00028 -0.00062 0.00020 0.00039 0.00004 0.00123 -0.00155 0.00124 -0.00156 -0.00020 -0.00006 0.00074 0.00070 -0.00044 0.00008 0.00008 0.00007 0.00018 0.00018 0.00038 0.00010 0.00011 0.00039 -0.00007 -0.00023 -0.00031 0.00036 -0.00009 0.00079 -0.00115 0.00120 -0.00097 0.00036 -0.00008 0.00083 -0.00117 0.00122 -0.00101 0.00095 0.00007 0.00007 -0.00033 -0.00035 -0.00044 0.00003 0.00008 0.00001 -0.00253 -0.00225 -0.00225 -0.00269 -0.00241 -0.00240 -0.00213 -0.00184 -0.00184 0.00245 0.00216 0.00213 0.00260 0.00231 0.00228 0.00209 0.00180 0.00177 -0.00011 0.00013 -0.00033 -0.00034 -0.00010 -0.00056 0.00009 0.00033 -0.00013 2.71251 2.69401 2.71247 2.69402 2.74280 1.87791 2.94086 2.94086 2.90226 2.09070 2.09069 2.08823 2.07898 2.07897 1.90795 1.93187 1.93189 1.86577 1.88616 1.92422 1.92437 1.85614 1.91370 1.87973 1.92633 1.87480 2.00657 1.85610 1.91365 1.87975 1.92639 1.87478 2.00660 1.95445 1.90065 1.90063 1.90136 1.90144 1.90481 -1.04606 1.04489 3.14110 0.83789 -1.20122 2.95830 -1.28028 2.96379 0.84013 2.89859 0.85947 -1.26419 -0.83647 1.20259 -2.95689 1.28169 -2.96243 -0.83873 -2.89727 -0.85821 1.26550 -3.14096 -1.03711 1.03829 1.04130 -3.13803 -1.06263 -1.03993 1.06392 3.13932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000645 0.000188 0.004252 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.488093e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 6 6 6 7 8 9 9 9 7 7 8 8 6 15 7 8 9 10 11 12 13 14 1.4347 1.4264 1.4347 1.4264 1.4515 0.9938 1.5558 1.5559 1.536 1.1063 1.1063 1.105 1.1001 1.1001 -DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 6 5 5 5 7 7 8 1 1 1 2 2 6 3 3 3 4 4 6 6 6 6 12 12 13 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 7 8 9 8 9 9 2 6 10 6 10 10 4 6 11 6 11 11 12 13 14 13 14 14 109.2957 110.6823 110.6828 106.878 108.0733 110.263 110.2761 106.3282 109.6521 107.6552 110.4361 107.3492 115.0238 106.3256 109.6485 107.6541 110.4412 107.3471 115.0274 111.9278 108.895 108.8941 108.9588 108.9643 109.1629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 15 15 15 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 8 9 1 2 10 1 2 10 1 2 10 3 4 11 3 4 11 3 4 11 12 13 14 12 13 14 12 13 -59.937 59.8627 179.9709 48.153 -68.6961 169.627 -73.2003 169.9506 48.2737 166.1989 49.3498 -72.3271 -48.067 68.7798 -169.5394 73.286 -169.8672 -48.1864 -166.1214 -49.2746 72.4062 -179.9573 -59.4293 59.5084 59.682 -179.7901 -60.8524 -59.5885 60.9395 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 140.03581279999997 AuxInfo=1/0/N:9,7,8,6,1,2,3,4,5/E:(2,3)(5,6,7,8)/rA:15FFFFOCCCCHHHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;; 0.000000 2.098669 0.000000 2.679790 4.141057 0.000000 4.141494 4.756309 2.098603 0.000000 2.914439 2.739602 2.912808 2.741397 0.000000 2.420571 2.387678 2.420452 2.387861 1.414681 0.000000 1.356220 1.354534 2.953188 3.747371 2.456087 1.562397 0.000000 2.951677 3.747047 1.356215 1.354532 2.456194 1.562407 2.566447 0.000000 3.733314 2.947029 3.733337 2.945807 2.325683 1.525872 2.526706 2.526900 0.000000 2.016065 2.018263 3.415851 4.188386 3.438608 2.262864 1.112403 2.916891 2.816562 0.000000 3.411177 4.187839 2.016086 2.018229 3.438874 2.262876 2.915452 1.112401 2.818114 2.831393 0.000000 4.078751 3.379099 4.079155 3.376003 3.313141 2.200019 2.813269 2.812802 1.093021 2.655960 2.656849 0.000000 4.577873 3.924254 4.034667 2.663699 2.569492 2.177944 3.498506 2.786313 1.102379 3.855997 3.153009 1.780141 0.000000 4.034901 2.664475 4.577782 3.923935 2.570074 2.177948 2.785383 3.498681 1.102369 3.149572 3.856913 1.780163 1.745295 0.000000 2.654937 3.019785 2.653372 3.023137 0.986482 2.010363 2.689688 2.690141 3.229585 3.746405 3.746318 4.137309 3.498913 3.499149 0.000000 2.3462769 1.3284514 1.0284860 -10.07811 -10.07809 -10.00653 -9.91274 -1.19385 -1.18946 -1.11568 -1.11233 -0.98046 -0.75737 -0.65524 -0.64870 -0.57973 -0.53442 -0.52585 -0.51429 -0.50757 -0.49754 -0.48483 -0.41386 -0.38735 -0.37674 -0.36864 -0.36482 -0.36435 -0.36091 -0.34777 -0.34340 -0.33250 -0.31174 -0.29770 -0.25511 0.01470 0.01683 0.05695 0.07222 0.08387 0.09173 0.12092 0.13394 0.14331 0.15238 0.17176 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2.842058 4.368883 0.000000 4.368684 4.870575 2.289915 0.000000 2.780152 2.983124 2.779362 2.984077 0.000000 2.445523 2.450537 2.445469 2.450641 1.451530 0.000000 1.434746 1.426427 3.036297 3.781719 2.474433 1.555842 0.000000 3.035423 3.781800 1.434723 1.426439 2.474460 1.555865 2.518593 0.000000 3.780259 2.835553 3.780186 2.835280 2.400218 1.536044 2.536814 2.537035 0.000000 2.060391 2.049330 3.366756 4.041743 3.458447 2.258476 1.106308 2.738866 2.955727 0.000000 3.364403 4.041937 2.060353 2.049308 3.458381 2.258535 2.738315 1.106301 2.956672 2.491855 0.000000 4.176053 3.151287 4.175829 3.149232 3.383082 2.201858 2.803279 2.802796 1.105009 2.793496 2.793974 0.000000 4.583315 3.860095 3.988855 2.484136 2.625888 2.159614 3.487398 2.765786 1.100052 3.938956 3.325137 1.794716 0.000000 3.988835 2.483301 4.583269 3.860416 2.626531 2.159604 2.764779 3.487559 1.100053 3.322869 3.939311 1.794778 1.792954 0.000000 2.421507 3.327597 2.420054 3.327976 0.993778 2.011931 2.656461 2.655909 3.279059 3.637591 3.636733 4.164350 3.542406 3.543134 0.000000 2.2550909 1.2590991 0.9861301 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= 101 101 101 101 101 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 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= 2211 NPrTT= 11532 LenC2= 2120 LenP2D= 7862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.16D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -629.800206900011 -629.807438740083 -0.007231840072 -629.945103723879 -0.137664983796 -629.951455086965 -0.006351363087 -629.953139751833 -0.001684664868 -629.953178637105 -0.000038885272 -629.953183342327 -0.000004705222 -629.953109656661 0.000073685666 -629.953109755396 -0.000000098735 -629.953109821005 -0.000000065609 -629.953109845658 -0.000000024653 -629.953109846679 -0.000000001020 -629.953109846722 -0.000000000044 -629.953109846730 -0.000000000007 -629.953109846723 0.000000000007 -629.953109847 15 6.280758556836e+02 -2.569380432485e+03 7.724831368296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14781980. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65777513e-04 -3.76570969e-01 1.17486647e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 9 8 6 6 6 6 1 1 1 1 1 1 -0.011793177 0.064979900 -0.012848916 0.047724247 -0.041402974 -0.016662146 0.011539705 0.064997786 -0.012993161 -0.047490695 -0.041695207 -0.016684371 0.000024622 0.000019341 -0.023401282 -0.000031611 -0.002406012 0.019308273 -0.030162058 -0.021937755 0.030053447 0.030207746 -0.021710090 0.030171068 0.000017562 -0.012055161 -0.001157597 -0.003328430 -0.001706967 -0.001346030 0.003338353 -0.001699386 -0.001328329 -0.000023048 0.000780360 0.007982831 -0.003087633 0.004400228 0.000137219 0.003077104 0.004399621 0.000150957 -0.000012688 0.005036317 -0.001381965 0.064997786 0.022821596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.978103300537 -629.978142989367 -0.000039688830 -629.978140066029 0.000002923338 -629.978145260904 -0.000005194875 -629.978145317771 -0.000000056867 -629.978145325691 -0.000000007920 -629.978145326073 -0.000000000382 -629.978145326096 -0.000000000023 -629.978145326102 -0.000000000007 -629.978145326 9 6.272862068010e+02 -2.544050947771e+03 7.603456894982e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14781437. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -24.299670 -24.299654 -24.297170 -24.297164 -18.793081 -10.087141 -10.087116 -10.017868 -9.918138 -1.154518 -1.150464 -1.102936 -1.100403 -0.970195 -0.767838 -0.663467 -0.655780 -0.572734 -0.525234 -0.517954 -0.501085 -0.492296 -0.490919 -0.473551 -0.404839 -0.384215 -0.376651 -0.369071 -0.363929 -0.362822 -0.360225 -0.355085 -0.343303 -0.340429 -0.320981 -0.307188 -0.258748 -0.018116 -0.010674 0.024382 0.049471 0.057719 0.071350 0.102088 0.115738 0.124497 0.141428 0.160479 0.167084 0.194024 0.200496 0.243613 0.256537 0.267526 0.290155 0.305919 0.329665 0.342762 0.362022 0.365368 0.401170 0.473497 0.492383 0.565556 0.634619 0.731306 0.743908 0.772001 0.788863 0.832022 0.848361 0.877033 0.905853 0.923823 0.934294 0.938683 0.965005 0.996950 1.023307 1.050191 1.071607 1.087815 1.098438 1.115829 1.121261 1.138752 1.149491 1.260097 1.661715 1.773582 1.793085 1.974923 2.002240 22.288086 22.422631 22.522934 22.600876 41.503829 52.879328 52.905688 52.970499 52.976783 37.168017 37.168018 37.167817 37.167848 29.117515 15.960910 15.962884 15.959174 15.955207 3.408596 3.480572 3.869350 3.908696 2.543007 1.842831 1.705074 2.418765 1.809382 2.148496 1.524746 2.235007 2.505377 2.234633 2.562301 2.119023 2.094955 1.933307 1.977670 3.054177 2.916030 2.941183 3.290323 2.831454 3.214014 2.753915 2.300855 2.391974 2.518927 2.915767 3.020226 2.831775 2.093473 1.404982 2.134530 1.339177 1.596341 1.701136 2.389762 1.543539 1.673171 1.954867 1.504734 1.184221 1.783278 2.106475 2.382436 1.748013 1.715633 2.815176 1.556679 1.916142 2.047122 2.368062 2.255939 2.377658 3.096823 2.941167 3.220865 3.221013 3.237679 3.123139 2.932890 3.302534 3.122324 3.036443 3.183647 3.341170 3.277015 2.727930 2.926869 3.251320 3.383778 3.056857 3.379362 3.370646 2.764556 3.032186 2.904059 5.296030 6.101436 6.314712 6.282716 6.300724 57.402831 57.393710 57.393075 57.387567 105.846698 135.444877 135.441740 135.438635 135.438095 6.272862068010D+02 PT282.100S 2018-01-11T14:07:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F O C C C C H H H H H H -0.152793 -0.149637 -0.152821 -0.149661 -0.416143 0.183180 0.053918 0.054096 -0.742321 0.180304 0.180281 0.204121 0.270281 0.270159 0.367036 0.00000 -10.08714 -10.08712 -10.01787 -9.91814 -1.15452 -1.15046 -1.10294 -1.10040 -0.97019 -0.76784 -0.66347 -0.65578 -0.57273 -0.52523 -0.51795 -0.50108 -0.49230 -0.49092 -0.47355 -0.40484 -0.38422 -0.37665 -0.36907 -0.36393 -0.36282 -0.36022 -0.35508 -0.34330 -0.34043 -0.32098 -0.30719 -0.25875 -0.01812 -0.01067 0.02438 0.04947 0.05772 0.07135 0.10209 0.11574 0.12450 0.14143 0.16048 0.16708 0.19402 0.20050 0.24361 0.25654 0.26753 0.29015 0.30592 0.32967 0.34276 0.36202 0.36537 0.40117 0.47350 0.49238 0.56556 0.63462 0.73131 0.74391 0.77200 0.78886 0.83202 0.84836 0.87703 0.90585 0.92382 0.93429 0.93868 0.96500 0.99695 1.02331 1.05019 1.07161 1.08782 1.09844 1.11583 1.12126 1.13875 1.14949 1.26010 1.66172 1.77358 1.79308 1.97492 2.00224 22.28809 22.42263 22.52293 22.60088 41.50383 52.87933 52.90569 52.97050 52.97678 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 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 -24.29967 -24.29965 -24.29717 -24.29716 -18.79308 -10.08714 -10.08712 -10.01787 -9.91814 -1.15452 -1.15046 -1.10294 -1.10040 -0.97019 -0.76784 -0.66347 -0.65578 -0.57273 -0.52523 -0.51795 -0.50108 -0.49230 -0.49092 -0.47355 -0.40484 -0.38422 -0.37665 -0.36907 -0.36393 -0.36282 -0.36022 -0.35508 -0.34330 -0.34043 -0.32098 -0.30719 -0.25875 -0.01812 -0.01067 0.02438 0.04947 0.05772 0.07135 0.10209 0.11574 0.12450 0.14143 0.16048 0.16708 0.19402 0.20050 0.24361 0.25654 0.26753 0.29015 0.30592 0.32967 0.34276 0.36202 0.36537 0.40117 0.47350 0.49238 0.56556 0.63462 0.73131 0.74391 0.77200 0.78886 0.83202 0.84836 0.87703 0.90585 0.92382 0.93429 0.93868 0.96500 0.99695 1.02331 1.05019 1.07161 1.08782 1.09844 1.11583 1.12126 1.13875 1.14949 1.26010 1.66172 1.77358 1.79308 1.97492 2.00224 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 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 F 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13102 0.86130 1.02698 0.92028 1.40000 1.16185 1.34641 0.50633 0.37471 0.45828 1.13102 0.86130 1.02767 0.91972 1.18409 1.31781 1.40708 0.38359 0.46051 0.48415 1.13102 0.86130 1.02697 0.92028 1.39989 1.16246 1.34592 0.50622 0.37504 0.45805 1.13102 0.86130 1.02767 0.91972 1.18567 1.31656 1.40675 0.38438 0.45982 0.48404 1.13237 0.85940 0.94749 0.93054 1.35339 1.10963 0.97292 0.53179 0.32300 0.26065 1.17445 0.81401 0.74965 0.46730 0.86372 0.92229 0.74055 0.01139 0.10510 -0.02118 1.17475 0.81391 0.79178 0.48194 0.77590 0.67770 0.93300 0.06118 0.05157 0.15070 1.17475 0.81391 0.79179 0.48197 0.77708 0.67719 0.93232 0.06115 0.05155 0.15076 1.17419 0.81431 0.72370 0.71421 0.96915 0.83476 0.92727 0.25410 0.10854 0.18581 0.51325 0.28962 0.51325 0.28960 0.50707 0.29097 0.50439 0.22449 0.50440 0.22455 0.47687 0.15394 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F O C C C C H H H H H H -0.187160 -0.176928 -0.187163 -0.176931 -0.421178 0.172714 0.087565 0.087528 -0.706047 0.197130 0.197147 0.201963 0.271118 0.271051 0.369193 0.00000 -1.99569645e-03 -2.01140546e-01 1.26898141e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0051 -0.5112 3.2254 3.2657 -61.0899 -52.7582 -45.9396 -0.0162 -0.0191 -1.9241 -7.8273 0.5044 7.3230 -0.0162 -0.0191 -1.9241 -0.0776 4.4636 -3.5093 0.0046 6.6335 -0.7100 -0.0380 14.7522 -1.8790 -0.0218 -709.0226 -394.8698 -159.6128 -0.4002 -0.6107 -0.3165 11.5207 -0.4202 -0.1498 -180.0105 -132.1976 -95.4330 10.2686 -0.1407 -0.0333 0 -629.9781453 4.803E-9 2.972E-4 -5.8194197,0.3749811,5.4444386,-0.0120536,-0.0142164,-1.430527 C01 [X(C4H6F4O1)] -0.0019957 -0.2011405 1.2689814 @ 0.000109316 0.000535993 -0.000346056 -0.000643360 0.000171509 -0.000002774 -0.000109463 0.000538475 -0.000352107 0.000647756 0.000174494 -0.000002969 -0.000001986 0.000090121 0.000115680 -0.000002542 -0.000284205 -0.000146730 0.000720304 -0.000589966 0.000292543 -0.000717547 -0.000602118 0.000290712 -0.000008210 0.000302058 0.000130639 -0.000180621 -0.000050074 0.000010399 0.000184559 -0.000052315 0.000011849 0.000001647 -0.000059347 0.000022655 -0.000033568 -0.000075472 -0.000008789 0.000031535 -0.000075766 -0.000007491 0.000002180 -0.000023389 -0.000007560 140.03581279999997 AuxInfo=1/0/N:9,7,8,6,1,2,3,4,5/E:(2,3)(5,6,7,8)/rA:15FFFFOCCCCHHHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000238392 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6F4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.03581279999997 0 1 AuxInfo=1/0/N:9,7,8,6,1,2,3,4,5/E:(2,3)(5,6,7,8)/rA:15FFFFOCCCCHHHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-459.inp" -scrdir="/scratch/" chk=000238392-Freq.chk nprocshared=4 mem=7GB #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 000238392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 16 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 0 0 0 1 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| 0.000721 0.000298 0.003949 0.001498 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.124092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 526.4409121185 102 240 102 37 37 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 0 140.03581279999997 AuxInfo=1/0/N:9,7,8,6,1,2,3,4,5/E:(2,3)(5,6,7,8)/rA:15FFFFOCCCCHHHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;; 0.000000 2.289963 0.000000 2.842057 4.368883 0.000000 4.368685 4.870576 2.289915 0.000000 2.780152 2.983124 2.779362 2.984077 0.000000 2.445523 2.450538 2.445468 2.450640 1.451529 0.000000 1.434745 1.426428 3.036296 3.781719 2.474433 1.555842 0.000000 3.035423 3.781800 1.434722 1.426440 2.474460 1.555864 2.518592 0.000000 3.780259 2.835553 3.780186 2.835280 2.400217 1.536045 2.536814 2.537035 0.000000 2.060391 2.049330 3.366755 4.041743 3.458446 2.258476 1.106308 2.738866 2.955726 0.000000 3.364403 4.041938 2.060352 2.049308 3.458381 2.258535 2.738315 1.106302 2.956673 2.491855 0.000000 4.176053 3.151287 4.175829 3.149231 3.383081 2.201858 2.803279 2.802796 1.105008 2.793496 2.793974 0.000000 4.583316 3.860095 3.988855 2.484136 2.625888 2.159614 3.487398 2.765786 1.100053 3.938956 3.325138 1.794716 0.000000 3.988836 2.483301 4.583268 3.860415 2.626529 2.159604 2.764779 3.487559 1.100053 3.322869 3.939312 1.794778 1.792954 0.000000 2.421507 3.327597 2.420053 3.327976 0.993779 2.011930 2.656460 2.655908 3.279059 3.637591 3.636733 4.164350 3.542407 3.543134 0.000000 C4H6F4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.03581279999997 AuxInfo=1/0/N:9,7,8,6,1,2,3,4,5/E:(2,3)(5,6,7,8)/rA:15FFFFOCCCCHHHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;; 2.2550908 1.2590992 0.9861301 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= 2211 NPrTT= 11532 LenC2= 2120 LenP2D= 7862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.16D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -629.819458872676 -629.804916322504 0.014542550172 -629.967446212048 -0.162529889544 -629.976006867275 -0.008560655226 -629.977916491628 -0.001909624353 -629.977973299144 -0.000056807516 -629.977981598607 -0.000008299463 -629.978072055161 -0.000090456554 -629.978072061710 -0.000000006549 -629.978072210993 -0.000000149282 -629.978072226333 -0.000000015340 -629.978072228649 -0.000000002317 -629.978072228734 -0.000000000084 -629.978072228735 -0.000000000001 -629.978072228738 -0.000000000003 -629.978072229 15 6.272864162085e+02 -2.544051028296e+03 7.603456277408e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14781605. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14773682. 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= 5253 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= 5.01D-15 2.08D-09 XBig12= 4.62D+01 2.22D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.01D-15 2.08D-09 XBig12= 1.60D+01 7.71D-01. 45 vectors produced by pass 2 Test12= 5.01D-15 2.08D-09 XBig12= 8.69D-02 4.57D-02. 45 vectors produced by pass 3 Test12= 5.01D-15 2.08D-09 XBig12= 3.06D-05 1.00D-03. 31 vectors produced by pass 4 Test12= 5.01D-15 2.08D-09 XBig12= 5.20D-09 1.04D-05. 4 vectors produced by pass 5 Test12= 5.01D-15 2.08D-09 XBig12= 3.42D-13 8.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 215 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.568 0.001 52.100 0.002 -2.056 45.141 71.536 0.003 84.467 0.007 -4.162 72.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT287.700S 2018-01-11T14:08:50.000+01:00 -24.29967 -24.29966 -24.29718 -24.29717 -18.79309 -10.08714 -10.08711 -10.01785 -9.91814 -1.15452 -1.15047 -1.10294 -1.10041 -0.97020 -0.76783 -0.66347 -0.65578 -0.57273 -0.52523 -0.51795 -0.50108 -0.49229 -0.49092 -0.47355 -0.40483 -0.38422 -0.37665 -0.36907 -0.36393 -0.36283 -0.36023 -0.35509 -0.34331 -0.34043 -0.32098 -0.30719 -0.25876 -0.01810 -0.01068 0.02440 0.04947 0.05772 0.07135 0.10209 0.11574 0.12450 0.14143 0.16048 0.16709 0.19404 0.20050 0.24363 0.25655 0.26753 0.29016 0.30591 0.32959 0.34271 0.36203 0.36537 0.40117 0.47347 0.49246 0.56559 0.63462 0.73132 0.74389 0.77199 0.78886 0.83203 0.84837 0.87704 0.90584 0.92386 0.93429 0.93868 0.96503 0.99696 1.02332 1.05018 1.07160 1.08780 1.09844 1.11586 1.12128 1.13876 1.14952 1.26010 1.66172 1.77358 1.79309 1.97492 2.00224 22.28809 22.42264 22.52295 22.60088 41.50382 52.87932 52.90569 52.97049 52.97678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F O C C C C H H H H H H -0.187184 -0.176934 -0.187185 -0.176939 -0.421225 0.172983 0.087538 0.087504 -0.705919 0.197072 0.197089 0.201912 0.271085 0.271019 0.369183 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F F F F O C C C C -0.187184 -0.176934 -0.187185 -0.176939 -0.052042 0.172983 0.284610 0.284593 0.038098 0.00000 -1.26719934e-04 3.37367181e-01 -1.23988104e+00 4.75683057e+01 1.15770369e-03 5.21002135e+01 1.56289707e-03 -2.05646027e+00 4.51410210e+01 -24.8536 -18.5615 -0.0014 -0.0012 0.0003 9.9906 27.3003 80.6394 162.6481 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 25.7687 80.6295 162.6396 165.7109 236.5334 245.1043 279.5245 318.0703 337.2512 365.7788 383.0362 473.4104 504.7367 564.5838 712.2143 809.7808 854.3185 930.0776 948.8165 991.0118 1012.6513 1044.5364 1072.8168 1159.9935 1195.9270 1284.6556 1288.4107 1324.2230 1327.8003 1355.3922 1399.4176 1461.9348 1474.3631 3012.5596 3041.0680 3053.2729 3114.8837 3144.6770 3535.3902 9.8935 8.8117 1.1397 9.6107 3.0243 6.2717 5.5589 11.9099 5.3848 3.2782 1.2353 8.3721 8.8630 5.1538 5.3215 5.5347 2.5805 2.0490 8.3978 5.1795 3.6348 5.2113 2.6590 1.8714 3.4626 1.1636 1.2035 1.2705 1.4319 1.5740 1.2019 1.0573 1.0498 1.0387 1.0869 1.0881 1.0962 1.1017 1.0653 0.0039 0.0338 0.0178 0.1555 0.0997 0.2220 0.2559 0.7099 0.3609 0.2584 0.1068 1.1055 1.3303 0.9679 1.5904 2.1383 1.1097 1.0443 4.4543 2.9971 2.1961 3.3500 1.8031 1.4836 2.9179 1.1315 1.1771 1.3126 1.4874 1.7037 1.3869 1.3314 1.3446 5.5539 5.9225 5.9768 6.2662 6.4190 7.8449 0.0213 1.7074 3.1208 2.5443 7.7379 17.0280 0.4309 1.6416 3.6403 2.1185 148.8268 30.8638 9.7854 16.0602 58.2036 38.5223 0.7572 3.3610 54.8816 256.7697 127.2325 6.5097 66.3836 0.9834 16.1049 2.2299 52.0027 22.3627 17.2031 10.9168 24.2021 16.1214 13.4327 8.1286 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