Gaussian 09 GINC-KIMIK2079 CBGUSER 000171632 EM64L-G09RevD.01 24-Sep-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 105.0693032 1 1 AuxInfo=1/0/N:5,8,7,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3/rA:15FNC3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14168.inp" -scrdir="/scratch/" chk=000171632.chk nprocshared=4 mem=3800MB #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 000171632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 14 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 1 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 R15 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 3 3 4 5 6 7 9 10 11 12 8 13 8 14 15 1.3421 1.3815 1.3815 1.4537 1.391 1.3911 1.0831 1.093 1.0925 1.0927 1.3906 1.0853 1.3905 1.0854 1.086 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 4 1 1 2 2 2 7 2 2 2 10 10 11 3 3 8 4 4 8 6 6 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 2 6 6 7 9 9 10 11 12 11 12 12 8 13 13 8 14 14 7 15 15 118.9829 120.458 120.5591 119.9313 118.9956 121.0731 121.0676 116.4298 122.5022 108.5949 110.0224 107.6691 109.3121 110.805 110.4042 119.4658 120.2419 120.2923 119.4729 120.1979 120.3292 119.9377 120.0309 120.0314 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 4 4 5 5 3 3 5 5 3 3 3 4 4 4 1 1 2 2 2 2 9 9 3 3 13 13 4 4 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 1 6 1 6 7 9 7 9 10 11 12 10 11 12 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6 15 -179.9455 -0.0096 0.1054 -179.9587 0.0189 179.799 179.9679 -0.252 43.5907 163.1931 -76.4409 -136.3576 -16.7552 103.6109 179.9322 -0.0394 -0.0043 -179.976 -0.0141 179.9315 -179.7806 0.1651 0.0092 -179.9725 179.9808 -0.0009 -0.0002 179.9815 -179.9458 0.0359 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= 1953 NPrTT= 10059 LenC2= 1919 LenP2D= 7331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.99D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.01570 0.01973 0.02085 0.02140 0.02207 0.02210 0.02211 0.02215 0.02281 0.07625 0.07723 0.13537 0.15674 0.16000 0.16003 0.16023 0.16109 0.16255 0.21468 0.21995 0.23469 0.25248 0.28143 0.34137 0.34462 0.34756 0.35288 0.35348 0.35436 0.35526 0.35893 0.42980 0.44849 0.47369 0.48110 0.49071 0.49324 0.51914 RFO step: Lambda=-1.58268511D-07. 1 2 0.00077448 0.00000060 0.00000097 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.58924 2.59513 2.61244 2.83605 2.64007 2.64413 2.06289 2.08072 2.07580 2.08078 2.66701 2.06415 2.67952 2.06337 2.06617 2.07888 2.08625 2.11805 2.00931 2.12590 2.14798 2.10640 2.03133 2.14546 1.91350 1.89496 1.91367 1.91636 1.90902 1.91627 2.05647 2.08148 2.14523 2.08859 2.07731 2.11729 2.08806 2.09190 2.10323 -3.14145 0.00011 -0.00008 3.14147 0.00000 3.14140 -3.14136 0.00003 1.04780 3.14137 -1.04826 -2.09403 -0.00046 2.09311 3.14143 -0.00018 -0.00012 3.14146 -0.00009 3.14148 -3.14147 0.00010 0.00003 -3.14147 -3.14155 0.00014 0.00007 3.14157 -3.14149 0.00001 0.00007 0.00008 0.00000 -0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00018 -0.00016 0.00009 -0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00015 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 0.00005 -0.00009 0.00015 -0.00005 -0.00009 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00011 -0.00005 0.00004 -0.00008 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00068 -0.00015 -0.00031 0.00022 0.00018 0.00025 -0.00019 -0.00012 0.00096 0.00089 0.00084 0.00133 0.00126 0.00122 0.00058 0.00045 0.00002 -0.00011 -0.00008 -0.00006 -0.00015 -0.00014 0.00009 -0.00001 0.00023 0.00013 -0.00006 0.00004 -0.00007 0.00002 0.00017 -0.00002 0.00004 -0.00017 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00011 0.00042 -0.00031 0.00001 -0.00009 0.00008 0.00005 -0.00001 -0.00004 0.00011 0.00010 -0.00010 0.00005 -0.00021 0.00005 0.00000 -0.00010 0.00011 0.00002 -0.00003 0.00001 -0.00004 -0.00002 0.00006 0.00084 0.00016 0.00066 -0.00002 -0.00031 -0.00020 -0.00012 -0.00001 0.00067 0.00085 0.00091 0.00048 0.00067 0.00073 -0.00067 -0.00058 0.00005 0.00015 0.00024 0.00018 0.00012 0.00007 -0.00012 -0.00011 -0.00023 -0.00021 -0.00002 -0.00003 0.00004 0.00003 0.00006 0.00013 0.00001 -0.00016 0.00000 -0.00004 0.00002 0.00002 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00007 0.00047 -0.00040 0.00015 -0.00014 -0.00001 0.00005 -0.00005 0.00000 0.00010 0.00010 0.00000 0.00000 -0.00016 -0.00004 0.00003 -0.00008 0.00005 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00017 0.00001 0.00035 0.00019 -0.00013 0.00005 -0.00032 -0.00014 0.00162 0.00174 0.00176 0.00181 0.00193 0.00195 -0.00009 -0.00013 0.00007 0.00004 0.00016 0.00012 -0.00003 -0.00007 -0.00004 -0.00012 0.00000 -0.00008 -0.00007 0.00001 -0.00003 0.00005 2.58930 2.59526 2.61245 2.83589 2.64007 2.64409 2.06291 2.08073 2.07584 2.08074 2.66699 2.06415 2.67954 2.06337 2.06617 2.07881 2.08672 2.11765 2.00946 2.12575 2.14797 2.10645 2.03128 2.14545 1.91361 1.89506 1.91367 1.91636 1.90886 1.91623 2.05650 2.08140 2.14529 2.08859 2.07728 2.11731 2.08805 2.09188 2.10326 -3.14128 0.00011 0.00027 -3.14152 -0.00012 3.14145 3.14151 -0.00010 1.04942 -3.14008 -1.04650 -2.09221 0.00147 2.09505 3.14133 -0.00031 -0.00005 3.14149 0.00007 -3.14159 -3.14150 0.00003 -0.00001 -3.14159 -3.14155 0.00005 0.00000 3.14158 -3.14153 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000036 0.003171 0.000774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.470464e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 3 3 4 5 6 7 9 10 11 12 8 13 8 14 15 1.3702 1.3733 1.3824 1.5008 1.3971 1.3992 1.0916 1.1011 1.0985 1.1011 1.4113 1.0923 1.4179 1.0919 1.0934 -DE/DX = 0.0001|-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 A23 A24 3 3 4 1 1 2 2 2 7 2 2 2 10 10 11 3 3 8 4 4 8 6 6 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 2 6 6 7 9 9 10 11 12 11 12 12 8 13 13 8 14 14 7 15 15 119.111 119.5334 121.3556 115.1248 121.805 123.0701 120.6877 116.3867 122.9256 109.6357 108.5734 109.6451 109.7992 109.3788 109.7942 117.8271 119.2601 122.9128 119.6672 119.0209 121.3119 119.6369 119.857 120.5061 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 4 4 5 5 3 3 5 5 3 3 3 4 4 4 1 1 2 2 2 2 9 9 3 3 13 13 4 4 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 1 6 1 6 7 9 7 9 10 11 12 10 11 12 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6 -179.9916 0.0061 -0.0045 -180.0068 0.0002 179.9887 180.0133 0.0019 60.0344 -180.0129 -60.0606 -119.9789 -0.0261 119.9261 179.9905 -0.0102 -0.007 179.9922 -0.0051 -180.0067 -179.9929 0.0055 0.0018 -179.993 -179.9974 0.0078 0.004 179.9988 -179.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.0693032 AuxInfo=1/0/N:5,8,7,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3/rA:15FNC3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.357975 0.000000 1.342066 1.381537 0.000000 3.609106 1.381475 2.380482 0.000000 2.789532 1.453722 2.461315 2.462500 0.000000 2.354970 2.413972 1.391004 2.768922 3.744425 0.000000 4.110830 2.413917 2.768813 1.391077 3.745230 2.407762 0.000000 3.621510 2.788253 2.402461 2.402477 4.241975 1.390637 1.390481 0.000000 4.456159 2.100851 3.340884 1.083102 2.617903 3.851019 2.174254 3.401767 0.000000 2.545670 2.078796 2.639544 3.247348 1.093033 3.984443 4.415351 4.705318 3.505905 0.000000 3.837367 2.096314 3.347191 2.555788 1.092537 4.498420 3.938388 4.729214 2.257689 1.782756 0.000000 2.968009 2.066776 2.845956 3.044829 1.092698 4.120580 4.261914 4.690863 3.178919 1.799208 1.794450 0.000000 2.598919 3.394710 2.152517 3.854162 4.612739 1.085267 3.393476 2.152720 4.936069 4.700136 5.454180 4.912261 0.000000 5.196182 3.394456 3.854148 2.152200 4.613574 3.393839 1.085366 2.153052 2.519110 5.342634 4.617197 5.122358 4.294029 0.000000 4.501745 3.874271 3.388817 3.388831 5.327992 2.150575 2.150440 1.086018 4.309022 5.769616 5.794208 5.754798 2.481578 2.482082 0.000000 3.2499420 2.2253804 1.3322909 -10.12147 -10.11779 -10.11635 -1.35390 -1.14257 -0.97453 -0.92075 -0.86724 -0.81714 -0.77730 -0.70790 -0.68187 -0.65846 -0.65246 -0.62433 -0.61333 -0.59145 -0.56638 -0.55572 -0.53805 -0.53520 -0.52305 -0.47185 -0.44322 -0.28751 -0.25146 -0.14103 -0.12455 -0.10370 -0.06889 -0.05537 -0.04506 -0.03881 -0.02330 -0.01112 0.00548 0.03516 0.03681 0.04399 0.06094 0.08616 0.09259 0.09977 0.13921 0.14529 0.15108 0.16240 0.17616 0.17993 0.18119 0.19689 0.21956 0.23368 0.25319 0.25805 0.30215 0.32697 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3.455797 2.204592 4.988797 4.833460 5.500675 4.833820 0.000000 5.223359 3.396408 3.856182 2.152293 4.665817 3.444372 1.091887 2.193628 2.522572 5.315163 4.635476 5.314848 4.379355 0.000000 4.581585 3.900285 3.401382 3.429463 5.400670 2.173410 2.186325 1.093370 4.362432 5.853895 5.862624 5.853870 2.549348 2.540437 0.000000 3.3021918 2.1520689 1.3139596 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= 94 94 94 94 94 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 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= 10059 LenC2= 1918 LenP2D= 7301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.13D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -386.562509221882 -386.501604360757 0.060904861125 -386.685329650903 -0.183725290146 -386.695542323964 -0.010212673061 -386.699674284803 -0.004131960839 -386.700573860304 -0.000899575501 -386.700625038195 -0.000051177891 -386.700629564491 -0.000004526296 -386.700659911779 -0.000030347288 -386.700659911411 0.000000000368 -386.700659959097 -0.000000047686 -386.700659964683 -0.000000005586 -386.700659968532 -0.000000003849 -386.700659968581 -0.000000000048 -386.700659968583 -0.000000000002 -386.700659968588 -0.000000000005 -386.700659969 16 3.852317421988e+02 -1.618563164450e+03 4.834574943681e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10937791. IVT= 46216 IEndB= 46216 NGot= 498073600 MDV= 488057040 LenX= 488057040 LenY= 488047763 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.81322259e-01 -9.70451876e-01 -8.63611432e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.022900438 0.000451649 0.000126030 -0.018005283 0.014838730 0.003414226 -0.023299945 -0.009717789 -0.000405297 0.000719313 0.001651018 -0.000301642 0.014375434 -0.003084063 -0.000394497 0.001416597 0.010399206 -0.000150218 -0.002051751 -0.016319415 -0.000424120 -0.011209291 0.009835524 -0.000012350 0.001863807 -0.005929082 0.000207544 0.007048589 0.000213399 0.001206824 0.000198575 -0.003683302 0.000422329 0.008300930 -0.002032335 -0.003888531 0.003873133 0.005249504 0.000056755 -0.002049639 -0.004988218 0.000078866 -0.004080906 0.003115172 0.000064080 0.023299945 0.007931524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -386.705530355132 -386.705807062047 -0.000276706915 -386.705807629582 -0.000000567535 -386.705807070735 0.000000558847 -386.705807802005 -0.000000731270 -386.705807805214 -0.000000003209 -386.705807808922 -0.000000003708 -386.705807809300 -0.000000000378 -386.705807809319 -0.000000000020 -386.705807809334 -0.000000000015 -386.705807809 10 3.849016915926e+02 -1.612739631032e+03 4.808221975973e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10937568. IVT= 46216 IEndB= 46216 NGot= 498073600 MDV= 488057040 LenX= 488057040 LenY= 488047763 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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 -24.493059 -14.303311 -10.244008 -10.167022 -10.131455 -10.127640 -10.121940 -10.120950 -1.336869 -1.136063 -0.966152 -0.918869 -0.859651 -0.813815 -0.774921 -0.702385 -0.675791 -0.653049 -0.644190 -0.619326 -0.613015 -0.578357 -0.559214 -0.556622 -0.539865 -0.533358 -0.522576 -0.470916 -0.443266 -0.288819 -0.253045 -0.151213 -0.130488 -0.113550 -0.070722 -0.057355 -0.049860 -0.044176 -0.028493 -0.008198 -0.006780 0.032467 0.040607 0.047609 0.056522 0.081031 0.092296 0.100223 0.135365 0.138722 0.145920 0.157720 0.168765 0.179795 0.182124 0.188501 0.218761 0.224735 0.249473 0.255863 0.294589 0.324268 0.362186 0.407518 0.417218 0.431912 0.436063 0.617276 0.682908 0.686636 0.708352 0.711319 0.715639 0.727613 0.754040 0.842672 0.859693 0.897314 0.900216 0.915865 0.995649 1.009751 1.085482 1.178345 1.275202 1.745348 22.062388 22.232032 22.326200 22.352773 22.414001 22.507035 31.232653 52.776709 37.166685 22.045374 15.957574 15.955976 15.955968 15.954085 15.956703 15.954781 3.599342 2.029301 1.596072 1.891951 1.602995 1.634188 1.847170 2.051788 1.547199 1.819980 1.508735 1.430446 1.293501 2.145380 1.964099 1.711798 1.362980 1.373076 2.137134 1.331162 1.625405 1.776261 1.655636 2.659809 1.891346 2.034517 1.521651 1.415782 1.502397 1.473485 1.251665 1.454400 0.873030 1.551157 1.390751 1.249274 1.342091 1.337364 1.591493 1.261471 2.049285 1.845909 1.291183 1.866018 1.936734 1.299791 1.436065 2.159587 1.419784 1.947131 2.171816 1.429787 2.334406 1.942570 2.998844 2.822407 1.842965 1.645386 2.200836 2.589659 2.762770 3.028243 3.261196 2.919569 2.736646 2.828030 2.665393 3.093006 3.093828 2.774113 2.559003 2.787728 2.598777 2.704058 2.672635 3.349142 3.321121 6.416864 57.402587 57.403271 57.399817 57.393517 57.396249 57.385301 80.072590 135.434809 3.849016915926D+02 PT446.600S 2017-09-24T15:44:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F N C C C C C C H H H H H H H -0.094254 -0.098122 0.357768 -0.129946 -0.578118 -0.283028 -0.148522 -0.089149 0.301976 0.288761 0.263261 0.297957 0.313654 0.293788 0.303975 1.00000 -10.12764 -10.12194 -10.12095 -1.33687 -1.13606 -0.96615 -0.91887 -0.85965 -0.81382 -0.77492 -0.70238 -0.67579 -0.65305 -0.64419 -0.61933 -0.61301 -0.57836 -0.55921 -0.55662 -0.53986 -0.53336 -0.52258 -0.47092 -0.44327 -0.28882 -0.25305 -0.15121 -0.13049 -0.11355 -0.07072 -0.05736 -0.04986 -0.04418 -0.02849 -0.00820 -0.00678 0.03247 0.04061 0.04761 0.05652 0.08103 0.09230 0.10022 0.13537 0.13872 0.14592 0.15772 0.16877 0.17980 0.18212 0.18850 0.21876 0.22473 0.24947 0.25586 0.29459 0.32427 0.36219 0.40752 0.41722 0.43191 0.43606 0.61728 0.68291 0.68664 0.70835 0.71132 0.71564 0.72761 0.75404 0.84267 0.85969 0.89731 0.90022 0.91586 0.99565 1.00975 1.08548 1.17834 1.27520 1.74535 22.06239 22.23203 22.32620 22.35277 22.41400 22.50703 31.23265 52.77671 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 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 -24.49306 -14.30331 -10.24401 -10.16702 -10.13146 -10.12764 -10.12194 -10.12095 -1.33687 -1.13606 -0.96615 -0.91887 -0.85965 -0.81382 -0.77492 -0.70238 -0.67579 -0.65305 -0.64419 -0.61933 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|14 H 1S|2S|15 H 1S|2S 1.13103 0.86122 1.03546 0.91185 1.17369 1.34911 1.38700 0.34490 0.43674 0.48286 1.15928 0.83096 0.84655 0.67812 1.01857 0.99185 1.05622 0.11324 0.03950 0.37899 1.17447 0.81412 0.79378 0.20468 0.81860 0.81925 0.84389 0.00459 0.00890 0.15457 1.17446 0.81418 0.77817 0.46611 0.85697 0.95588 0.75439 0.03648 0.11073 0.18070 1.17426 0.81434 0.74284 0.72347 0.75056 0.93804 0.99959 0.05324 0.15308 0.20814 1.17435 0.81416 0.75992 0.54560 0.88473 0.98419 0.76384 -0.02755 0.16262 0.20354 1.17439 0.81416 0.76212 0.54238 0.94434 0.93074 0.74307 0.06498 -0.02926 0.19999 1.17450 0.81411 0.77482 0.52002 0.96675 0.92576 0.68040 0.09620 -0.04766 0.18848 0.50500 0.19586 0.50149 0.20052 0.50616 0.23799 0.50148 0.20052 0.49797 0.19001 0.50309 0.20624 0.50454 0.19379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F N C C C C C C H H H H H H H -0.113861 -0.113282 0.363149 -0.128053 -0.557569 -0.265408 -0.146906 -0.093396 0.299139 0.297990 0.255851 0.298003 0.312012 0.290666 0.301665 1.00000 -4.35628790e-01 -9.66902212e-01 1.67339888e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1073 -2.4576 0.0425 2.6959 -27.0599 -29.9579 -45.5513 -5.7229 -0.0866 -0.3486 7.1298 4.2318 -11.3616 -5.7229 -0.0866 -0.3486 -13.2419 0.0966 0.7049 -6.0800 -8.1549 0.8422 5.9173 3.4616 0.5629 0.5696 -474.6282 -317.4136 -50.0909 -4.0899 2.4400 3.1250 2.1370 3.1983 5.2691 -137.3321 -107.0315 -80.8203 1.1862 1.1066 5.7526 0 -386.7058078 5.736E-9 3.543E-5 5.300831,3.1462196,-8.4470505,-4.2548359,-0.0643885,-0.2592085 C01 [X(C6H7F1N1)] -0.6111378 -0.9222437 0.0354166 @ 0.000024418 0.000094765 -0.000007667 0.000119026 0.000060982 -0.000017888 -0.000085711 -0.000041715 -0.000001743 -0.000012849 -0.000017466 -0.000006502 -0.000093825 -0.000079743 0.000009093 -0.000021248 0.000014115 0.000000681 0.000031224 -0.000020106 0.000009211 0.000007634 0.000006804 -0.000008489 0.000009625 -0.000006220 0.000005775 0.000010119 0.000002765 -0.000014069 0.000008141 -0.000013839 0.000005190 -0.000004753 0.000009209 0.000023178 0.000003087 -0.000001458 -0.000002104 0.000003831 -0.000006473 0.000002387 0.000001280 -0.000001620 0.000002950 105.0693032 AuxInfo=1/0/N:5,8,7,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3/rA:15FNC3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000171632 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H7FN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 105.0693032 1 1 AuxInfo=1/0/N:5,8,7,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3/rA:15FNC3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14663.inp" -scrdir="/scratch/" chk=000171632-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 000171632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 14 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 1 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| 0.000153 0.000051 0.001949 0.000603 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.285507e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 360.3099135185 94 220 94 29 29 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 0 105.0693032 AuxInfo=1/0/N:5,8,7,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3/rA:15FNC3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.315410 0.000000 1.370167 1.373286 0.000000 3.591476 1.382443 2.375774 0.000000 2.695615 1.500774 2.483966 2.514487 0.000000 2.418024 2.435465 1.397064 2.808422 3.794869 0.000000 4.132684 2.417304 2.764655 1.399214 3.801891 2.445723 0.000000 3.679355 2.806916 2.405082 2.435647 4.307333 1.411322 1.417944 0.000000 4.423415 2.108129 3.342488 1.091635 2.665875 3.898607 2.193156 3.446050 0.000000 2.666051 2.138982 2.784981 3.225116 1.101067 4.114595 4.421770 4.782731 3.422154 0.000000 3.775987 2.123474 3.374743 2.573781 1.098466 4.557968 3.971033 4.788689 2.253536 1.799539 0.000000 2.666595 2.139127 2.785320 3.224944 1.101099 4.114834 4.421592 4.782744 3.421751 1.797035 1.799510 0.000000 2.661489 3.407316 2.153289 3.899603 4.637061 1.092298 3.455797 2.204592 4.988797 4.833460 5.500675 4.833819 0.000000 5.223360 3.396409 3.856182 2.152293 4.665817 3.444372 1.091888 2.193628 2.522572 5.315164 4.635476 5.314848 4.379354 0.000000 4.581585 3.900286 3.401382 3.429463 5.400670 2.173410 2.186326 1.093370 4.362433 5.853895 5.862625 5.853870 2.549348 2.540438 0.000000 C6H7FN(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.0693032 AuxInfo=1/0/N:5,8,7,6,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3/rA:15FNC3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 3.3021914 2.1520687 1.3139595 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= 10059 LenC2= 1918 LenP2D= 7301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.13D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -386.579404777720 -386.519694125272 0.059710652449 -386.691429388690 -0.171735263419 -386.700406723662 -0.008977334971 -386.704918942259 -0.004512218598 -386.705711343383 -0.000792401124 -386.705759611366 -0.000048267983 -386.705764386811 -0.000004775445 -386.705807957597 -0.000043570786 -386.705807988518 -0.000000030921 -386.705808029766 -0.000000041248 -386.705808047169 -0.000000017402 -386.705808051713 -0.000000004544 -386.705808051776 -0.000000000064 -386.705808051787 -0.000000000010 -386.705808051790 -0.000000000004 -386.705808052 16 3.849016876711e+02 -1.612739581795e+03 4.808221725537e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10937724. IVT= 46372 IEndB= 46372 NGot= 402653184 MDV= 392636468 LenX= 392636468 LenY= 392627191 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= 4465 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10931884. 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= 4465 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= 3.93D-15 2.08D-09 XBig12= 1.66D+02 9.53D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.93D-15 2.08D-09 XBig12= 3.94D+01 1.36D+00. 45 vectors produced by pass 2 Test12= 3.93D-15 2.08D-09 XBig12= 2.40D-01 7.07D-02. 45 vectors produced by pass 3 Test12= 3.93D-15 2.08D-09 XBig12= 4.37D-05 1.21D-03. 25 vectors produced by pass 4 Test12= 3.93D-15 2.08D-09 XBig12= 7.03D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 3.93D-15 2.08D-09 XBig12= 7.28D-13 1.18D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 208 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.464 1.119 74.295 0.000 -0.001 31.175 167.067 -5.062 153.824 0.002 0.000 44.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT245.300S 2017-09-24T15:45:43.000+02:00 -24.49306 -14.30331 -10.24401 -10.16702 -10.13146 -10.12764 -10.12194 -10.12095 -1.33687 -1.13606 -0.96615 -0.91887 -0.85965 -0.81381 -0.77492 -0.70238 -0.67579 -0.65305 -0.64419 -0.61932 -0.61302 -0.57836 -0.55921 -0.55662 -0.53986 -0.53336 -0.52258 -0.47092 -0.44326 -0.28882 -0.25304 -0.15121 -0.13049 -0.11355 -0.07072 -0.05736 -0.04986 -0.04418 -0.02849 -0.00820 -0.00680 0.03247 0.04058 0.04760 0.05652 0.08103 0.09230 0.10019 0.13536 0.13873 0.14592 0.15772 0.16876 0.17979 0.18213 0.18850 0.21876 0.22475 0.24948 0.25587 0.29459 0.32427 0.36219 0.40753 0.41721 0.43195 0.43605 0.61725 0.68290 0.68663 0.70834 0.71132 0.71563 0.72762 0.75403 0.84266 0.85970 0.89729 0.90021 0.91587 0.99564 1.00975 1.08549 1.17835 1.27520 1.74535 22.06239 22.23203 22.32620 22.35277 22.41400 22.50704 31.23265 52.77671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F N C C C C C C H H H H H H H -0.113859 -0.113248 0.363152 -0.128061 -0.557667 -0.265424 -0.146856 -0.093438 0.299120 0.298020 0.255872 0.298033 0.312025 0.290658 0.301673 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 F N C C C C C C -0.113859 -0.113248 0.363152 0.171059 0.294258 0.046600 0.143803 0.208235 1.00000 5.40280578e-01 -9.66088953e-01 1.25076437e-04 8.44644933e+01 1.11853798e+00 7.42945650e+01 8.09531370e-05 -9.22320743e-04 3.11749345e+01 -13.1710 -7.6972 -2.7173 -0.0011 -0.0008 -0.0005 86.1646 163.2457 249.8146 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 86.1529 163.2453 249.8132 306.7631 428.9967 434.1986 511.5802 528.1912 574.4805 712.1677 748.0687 785.1225 825.1845 880.4166 961.7234 1011.3234 1030.0230 1059.9048 1121.9287 1139.1310 1161.0295 1188.1676 1258.0461 1304.2297 1349.2157 1420.0460 1455.9564 1458.6614 1465.2651 1503.6062 1570.5539 1627.6336 3031.0119 3135.7031 3160.7718 3184.3928 3196.9408 3204.1505 3214.2744 1.0354 3.6360 4.2650 4.0795 4.6242 3.1399 3.2020 6.2839 6.8829 4.1479 5.2580 1.2400 5.9154 1.3275 1.3527 1.3583 2.1160 1.9322 1.3526 1.6758 2.4397 1.1349 3.4089 1.4123 5.1949 1.4060 1.6835 1.0383 1.3123 1.8260 5.5623 6.4032 1.0331 1.1044 1.1049 1.0917 1.0926 1.0980 1.1022 0.0045 0.0571 0.1568 0.2262 0.5014 0.3488 0.4937 1.0329 1.3384 1.2395 1.7336 0.4503 2.3732 0.6063 0.7371 0.8185 1.3227 1.2789 1.0031 1.2812 1.9376 0.9440 3.1788 1.4154 5.5717 1.6704 2.1026 1.3017 1.6600 2.4323 8.0837 9.9945 5.5919 6.3978 6.5034 6.5225 6.5796 6.6418 6.7090 0.6950 4.4304 0.7634 5.1585 6.0184 7.4673 2.4332 3.0015 2.2603 1.3001 1.9634 106.2110 14.6693 2.6083 0.9256 0.4062 0.4858 1.2917 1.4351 20.9463 20.2480 0.5864 26.2923 4.0226 0.5074 12.2483 24.4452 28.0894 4.4635 109.2177 45.9154 91.4115 0.8291 0.0341 1.1880 0.4963 1.2968 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