Gaussian 09 GINC-KIMIK2033 CBGUSER 000208872 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.04503839999984 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)/rA:20FFFFFFFFFFFFCCCCCCHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s8s14;s9s10s15;s11s12s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29902.inp" -scrdir="/scratch/" chk=000208872.chk nprocshared=4 mem=7GB #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 000208872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 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 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 R16 R17 R18 R19 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 15 16 17 18 13 13 14 14 15 15 16 16 17 17 18 18 14 15 16 17 18 19 20 1.3521 1.3541 1.3521 1.3541 1.3514 1.3553 1.3514 1.3553 1.3515 1.3528 1.3515 1.3528 1.5676 1.5679 1.5679 1.5596 1.5596 1.1166 1.1166 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 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 1 2 2 14 3 3 3 4 4 13 5 5 5 6 6 13 7 7 7 8 8 14 9 9 9 10 10 15 11 11 11 12 12 16 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 2 14 15 14 15 15 4 13 16 13 16 16 6 13 17 13 17 17 8 14 18 14 18 18 10 15 19 15 19 19 12 16 20 16 20 20 101.7878 108.6706 108.8194 108.7333 109.0586 118.478 101.7878 108.6706 108.8194 108.7336 109.0588 118.4775 101.6827 108.5544 110.8477 109.0337 108.812 116.8274 101.6829 108.5545 110.8477 109.0337 108.8118 116.8272 102.2901 110.3596 110.145 109.6617 109.1993 114.4838 102.2903 110.3598 110.145 109.6616 109.1994 114.4834 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|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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 14 14 14 3 3 3 4 4 4 13 13 13 5 5 5 6 6 6 13 13 13 7 7 7 8 8 8 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 4 16 3 4 16 3 4 16 5 6 17 5 6 17 5 6 17 7 8 18 7 8 18 7 8 18 9 10 19 9 10 19 9 10 19 11 12 20 11 12 20 11 12 20 -48.8245 61.1922 -173.6218 61.1921 171.2088 -63.6052 -173.6222 -63.6054 61.5805 56.5294 166.5124 -69.6577 -53.7184 56.2646 -179.9055 -178.7457 -68.7627 55.0671 56.5296 166.5129 -69.6576 -53.7183 56.2651 -179.9055 -178.7459 -68.7625 55.0669 -70.3161 41.6276 164.7499 178.6676 -69.3888 53.7335 54.7246 166.6682 -70.2095 -70.3197 41.6243 164.7464 178.6637 -69.3924 53.7298 54.721 166.665 -70.2129 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|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-06 110 120 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 20 20 20 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= 6328 NPrTT= 34314 LenC2= 5556 LenP2D= 18747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.17D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00367 0.00624 0.01959 0.04437 0.04474 0.04590 0.05169 0.05696 0.05767 0.06817 0.06832 0.06878 0.07153 0.07974 0.08702 0.14138 0.14253 0.14380 0.14398 0.15176 0.16000 0.18265 0.19879 0.20046 0.20133 0.22463 0.22787 0.23126 0.23938 0.24852 0.25000 0.25000 0.26184 0.26189 0.26803 0.26847 0.27213 0.31914 0.32178 0.33935 0.37487 0.50607 0.53909 0.54162 0.54217 0.54421 0.54430 0.54587 0.54696 0.54734 0.54762 0.55475 RFO step: Lambda=-2.31797263D-06. 1 2 3 0.00252689 0.00000339 0.00000000 0.00000258 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.65629 2.69401 2.65629 2.69401 2.65988 2.70485 2.65988 2.70485 2.67902 2.67565 2.67902 2.67565 2.97531 2.97478 2.97478 2.94343 2.94343 2.08131 2.08131 1.87917 1.87357 1.89506 1.86728 1.86685 2.07404 1.87917 1.87356 1.89506 1.86729 1.86685 2.07404 1.87160 1.86546 1.91486 1.86697 1.88137 2.05562 1.87160 1.86546 1.91486 1.86697 1.88137 2.05562 1.88855 1.89767 1.91560 1.87687 1.90172 1.98105 1.88855 1.89767 1.91560 1.87687 1.90172 1.98105 -0.94858 1.06440 -3.10534 1.06440 3.07737 -1.09236 -3.10534 -1.09236 1.02109 0.90242 2.90264 -1.26071 -1.12095 0.87926 2.99910 3.04856 -1.23441 0.88543 0.90238 2.90259 -1.26075 -1.12099 0.87922 2.99906 3.04852 -1.23446 0.88538 -1.10786 0.93320 3.03805 -3.14045 -1.09939 1.00547 1.03033 3.07139 -1.10694 -1.10787 0.93319 3.03804 -3.14046 -1.09940 1.00545 1.03031 3.07138 -1.10696 -0.00004 -0.00006 -0.00004 -0.00006 -0.00004 0.00012 -0.00004 0.00012 0.00005 -0.00020 0.00005 -0.00020 -0.00011 -0.00013 -0.00013 0.00007 0.00007 0.00010 0.00010 0.00009 0.00001 0.00014 0.00004 0.00001 -0.00026 0.00009 0.00001 0.00014 0.00004 0.00001 -0.00026 0.00000 0.00010 0.00017 0.00002 0.00008 -0.00035 0.00000 0.00010 0.00017 0.00002 0.00008 -0.00035 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00006 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00006 -0.00007 0.00007 -0.00007 0.00007 0.00020 0.00006 -0.00007 0.00006 -0.00007 0.00008 0.00013 0.00002 -0.00011 -0.00006 -0.00016 0.00001 0.00006 -0.00005 0.00008 0.00013 0.00002 -0.00011 -0.00006 -0.00016 0.00001 0.00006 -0.00004 0.00001 0.00005 0.00006 -0.00012 -0.00008 -0.00007 0.00002 0.00006 0.00007 0.00001 0.00005 0.00006 -0.00012 -0.00008 -0.00007 0.00002 0.00006 0.00007 0.00027 -0.00029 0.00027 -0.00029 0.00017 -0.00055 0.00017 -0.00055 -0.00027 -0.00003 -0.00027 -0.00003 -0.00025 -0.00057 -0.00057 -0.00012 -0.00012 0.00018 0.00018 0.00012 0.00011 0.00012 -0.00006 0.00002 -0.00028 0.00012 0.00011 0.00012 -0.00006 0.00002 -0.00028 0.00000 -0.00004 0.00051 0.00005 -0.00020 -0.00031 0.00000 -0.00004 0.00051 0.00005 -0.00020 -0.00031 -0.00019 0.00055 -0.00003 0.00006 -0.00011 -0.00027 -0.00019 0.00055 -0.00003 0.00006 -0.00011 -0.00027 0.00150 0.00167 0.00146 0.00167 0.00184 0.00162 0.00146 0.00162 0.00141 -0.00143 -0.00142 -0.00185 -0.00164 -0.00163 -0.00206 -0.00139 -0.00138 -0.00181 -0.00141 -0.00141 -0.00183 -0.00162 -0.00162 -0.00204 -0.00137 -0.00136 -0.00179 0.00028 0.00037 0.00010 0.00011 0.00020 -0.00007 0.00041 0.00050 0.00023 0.00028 0.00037 0.00010 0.00012 0.00021 -0.00006 0.00042 0.00051 0.00024 -0.00043 0.00031 -0.00043 0.00031 -0.00018 0.00088 -0.00018 0.00087 0.00037 -0.00028 0.00037 -0.00028 0.00041 0.00086 0.00086 0.00044 0.00044 0.00005 0.00005 0.00151 -0.00062 0.00042 -0.00011 -0.00059 -0.00038 0.00151 -0.00062 0.00042 -0.00012 -0.00059 -0.00037 0.00072 0.00065 0.00035 -0.00056 -0.00013 -0.00089 0.00072 0.00065 0.00034 -0.00056 -0.00013 -0.00089 0.00041 -0.00081 -0.00022 0.00010 0.00071 -0.00014 0.00041 -0.00081 -0.00022 0.00010 0.00071 -0.00014 0.00099 0.00238 0.00123 0.00238 0.00377 0.00263 0.00124 0.00263 0.00149 0.00040 0.00127 0.00004 -0.00127 -0.00040 -0.00163 -0.00037 0.00050 -0.00073 0.00048 0.00134 0.00012 -0.00119 -0.00033 -0.00155 -0.00029 0.00058 -0.00065 -0.00007 0.00004 0.00091 -0.00103 -0.00092 -0.00005 0.00043 0.00054 0.00141 -0.00005 0.00005 0.00092 -0.00102 -0.00091 -0.00004 0.00044 0.00055 0.00142 -0.00016 0.00002 -0.00016 0.00002 -0.00002 0.00033 -0.00002 0.00033 0.00010 -0.00031 0.00010 -0.00031 0.00015 0.00029 0.00029 0.00033 0.00033 0.00023 0.00023 0.00164 -0.00051 0.00053 -0.00017 -0.00057 -0.00066 0.00163 -0.00051 0.00054 -0.00017 -0.00057 -0.00065 0.00072 0.00061 0.00085 -0.00051 -0.00033 -0.00120 0.00072 0.00060 0.00085 -0.00051 -0.00033 -0.00120 0.00022 -0.00027 -0.00025 0.00015 0.00060 -0.00042 0.00021 -0.00027 -0.00025 0.00015 0.00060 -0.00042 0.00249 0.00405 0.00269 0.00405 0.00561 0.00425 0.00270 0.00425 0.00289 -0.00102 -0.00015 -0.00181 -0.00291 -0.00203 -0.00369 -0.00176 -0.00088 -0.00254 -0.00093 -0.00006 -0.00171 -0.00281 -0.00194 -0.00359 -0.00166 -0.00079 -0.00244 0.00021 0.00041 0.00101 -0.00092 -0.00072 -0.00012 0.00085 0.00105 0.00165 0.00023 0.00042 0.00102 -0.00090 -0.00070 -0.00010 0.00086 0.00106 0.00166 2.65613 2.69403 2.65613 2.69403 2.65986 2.70518 2.65986 2.70518 2.67912 2.67534 2.67912 2.67534 2.97546 2.97507 2.97507 2.94375 2.94375 2.08154 2.08154 1.88081 1.87305 1.89560 1.86712 1.86627 2.07338 1.88081 1.87305 1.89560 1.86711 1.86627 2.07339 1.87232 1.86607 1.91571 1.86646 1.88104 2.05442 1.87232 1.86607 1.91571 1.86646 1.88104 2.05442 1.88877 1.89741 1.91534 1.87703 1.90232 1.98063 1.88877 1.89741 1.91535 1.87703 1.90232 1.98063 -0.94608 1.06845 -3.10265 1.06845 3.08298 -1.08811 -3.10264 -1.08811 1.02398 0.90140 2.90248 -1.26252 -1.12386 0.87723 2.99541 3.04681 -1.23529 0.88289 0.90145 2.90253 -1.26247 -1.12381 0.87728 2.99546 3.04686 -1.23524 0.88294 -1.10765 0.93361 3.03906 -3.14137 -1.10011 1.00535 1.03117 3.07243 -1.10530 -1.10765 0.93361 3.03907 -3.14136 -1.10010 1.00535 1.03118 3.07243 -1.10530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000102 0.008556 0.002527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.370555e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 15 16 17 18 13 13 14 14 15 15 16 16 17 17 18 18 14 15 16 17 18 19 20 1.4056 1.4256 1.4056 1.4256 1.4075 1.4313 1.4075 1.4313 1.4177 1.4159 1.4177 1.4159 1.5745 1.5742 1.5742 1.5576 1.5576 1.1014 1.1014 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 1 2 2 14 3 3 3 4 4 13 5 5 5 6 6 13 7 7 7 8 8 14 9 9 9 10 10 15 11 11 11 12 12 16 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 2 14 15 14 15 15 4 13 16 13 16 16 6 13 17 13 17 17 8 14 18 14 18 18 10 15 19 15 19 19 12 16 20 16 20 20 107.6686 107.3474 108.5791 106.9875 106.9624 118.8339 107.6686 107.3472 108.579 106.9877 106.9625 118.8338 107.2347 106.8832 109.7135 106.9694 107.7944 117.7785 107.2347 106.8831 109.7136 106.9694 107.7944 117.7785 108.2061 108.7286 109.7556 107.5368 108.9606 113.5057 108.2062 108.7287 109.7555 107.5369 108.9606 113.5056 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 14 14 14 3 3 3 4 4 4 13 13 13 5 5 5 6 6 6 13 13 13 7 7 7 8 8 8 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 4 16 3 4 16 3 4 16 5 6 17 5 6 17 5 6 17 7 8 18 7 8 18 7 8 18 9 10 19 9 10 19 9 10 19 11 12 20 11 12 20 11 12 -54.3495 60.9855 -177.9226 60.9854 176.3204 -62.5877 -177.9229 -62.5879 58.504 51.7051 166.3088 -72.2333 -64.2257 50.378 171.8359 174.6699 -70.7264 50.7315 51.7027 166.3064 -72.2357 -64.2282 50.3756 171.8334 174.6672 -70.7291 50.7288 -63.4758 53.4684 174.0676 -179.9344 -62.9902 57.609 59.0334 175.9776 -63.4232 -63.4765 53.4678 174.067 -179.9352 -62.9909 57.6083 59.0326 175.9769 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 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0.95283 0.07931 0.05579 0.10262 0.50386 0.26636 0.50386 0.26636 0.0000 1.4318 -0.0001 1.4318 -112.1949 -102.5206 -98.2092 0.0003 3.5953 0.0003 -7.8867 1.7876 6.0991 0.0003 3.5953 0.0003 0.0001 4.3161 -0.0002 0.0014 -3.7901 0.0015 -0.0012 9.0750 0.0019 8.3461 -2642.6753 -744.6837 -671.3512 0.0021 -31.1028 0.0031 0.0043 10.2691 0.0016 -557.1351 -523.9095 -231.4433 0.0031 0.6780 0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.04503839999984 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)/rA:20FFFFFFFFFFFFCCCCCCHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s8s14;s9s10s15;s11s12s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.285741 0.000000 2.706105 2.773635 0.000000 2.773642 3.636462 2.285742 0.000000 2.697042 2.798373 4.788499 4.287596 0.000000 3.625826 2.674021 4.388403 3.818101 2.285561 0.000000 4.788498 4.287568 2.697018 2.798398 5.976269 4.535903 0.000000 4.388420 3.818133 3.625821 2.674000 4.535935 2.724983 2.285562 0.000000 2.899714 4.370034 4.696883 3.039650 2.856131 3.650094 5.584736 4.295790 0.000000 4.361756 4.804642 5.911160 4.344096 2.737788 2.805942 6.119355 4.124092 2.295398 0.000000 4.696838 3.039556 2.899737 4.370040 5.584614 4.295692 2.856140 3.650093 6.505723 6.791114 0.000000 5.911149 4.344073 4.361761 4.804642 6.119295 4.124034 2.737784 2.805948 6.791167 6.480748 2.295399 0.000000 1.405647 1.425608 2.403026 2.413065 2.397133 2.417036 3.864702 3.177997 3.059587 3.860169 3.676097 4.606211 0.000000 2.403028 2.413061 1.405647 1.425608 3.864706 3.177972 2.397131 2.417036 3.676156 4.606226 3.059578 3.860167 1.574466 0.000000 2.421555 2.412441 3.870098 3.097223 1.407546 1.431347 4.665158 3.155706 2.419490 2.399978 4.693218 5.002706 1.574187 2.710652 0.000000 3.870098 3.097215 2.421553 2.412441 4.665145 3.155668 1.407546 1.431347 4.693294 5.002730 2.419491 2.399978 2.710650 1.574186 3.373720 0.000000 3.178860 3.854284 4.557202 2.957479 2.426179 2.416094 4.954998 3.245556 1.417678 1.415891 5.762865 5.716763 2.681352 3.279551 1.557594 3.892010 0.000000 4.557185 2.957448 3.178880 3.854280 4.954918 3.245477 2.426180 2.416093 5.762886 5.716731 1.417678 1.415891 3.279524 2.681349 3.891963 1.557594 4.808702 0.000000 3.701717 4.234199 4.420425 2.529705 3.398113 2.707125 4.275697 2.520757 2.068426 2.056979 5.559667 5.229902 3.026049 3.074282 2.237758 3.392518 1.101381 4.503434 0.000000 4.420413 2.529707 3.701752 4.234181 4.275594 2.520658 3.398113 2.707117 5.559643 5.229825 2.068425 2.056980 3.074260 3.026049 3.392449 2.237756 4.503394 1.101381 4.399190 0.000000 0.6312988 0.3085978 0.2956630 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= 176 176 176 176 177 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 6328 NPrTT= 34314 LenC2= 5536 LenP2D= 18645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.36D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1426.27858590183 -1426.20204040165 0.076545500187 -1426.51555934256 -0.313518940912 -1426.51759169104 -0.002032348480 -1426.52144004518 -0.003848354143 -1426.52145408835 -0.000014043173 -1426.52146073640 -0.000006648050 -1426.52158384009 -0.000123103688 -1426.52158447673 -0.000000636637 -1426.52158442749 0.000000049236 -1426.52158453795 -0.000000110456 -1426.52158453893 -0.000000000982 -1426.52158453903 -0.000000000102 -1426.52158453901 0.000000000025 -1426.52158454 14 1.422783061844e+03 -6.915011575909e+03 2.300956497585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 939524096 MDV= 794553021 LenX= 794553021 LenY= 794518724 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27239510e-06 5.63327335e-01 -3.52597946e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 1 1 0.033177072 -0.042429868 0.020808995 -0.035540200 0.015787758 -0.050174165 -0.033177412 -0.042433670 -0.020800346 0.035540699 0.015797223 0.050170585 0.040381392 -0.025508470 -0.032530394 -0.040564327 0.051691918 -0.002167146 -0.040380503 -0.025500378 0.032534902 0.040564060 0.051690460 0.002157358 0.011718511 -0.059304225 0.020403170 0.029949885 0.049171475 -0.018557038 -0.011717146 -0.059307374 -0.020393160 -0.029951036 0.049172545 0.018547057 0.004263297 0.018842072 0.021844426 -0.004263244 0.018838718 -0.021847951 -0.001993368 -0.014496470 0.030075876 0.001993545 -0.014502455 -0.030071996 -0.035515279 0.009091533 0.010820578 0.035514865 0.009091933 -0.010821583 -0.002035593 -0.002847030 -0.008737376 0.002034784 -0.002845695 0.008738207 0.059307374 0.029593787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1426.57663979821 -1426.57678439451 -0.000144596304 -1426.57677892981 0.000005464703 -1426.57678745776 -0.000008527947 -1426.57673067345 0.000056784308 -1426.57673139453 -0.000000721082 -1426.57673134789 0.000000046638 -1426.57673151367 -0.000000165777 -1426.57673151853 -0.000000004858 -1426.57673151882 -0.000000000293 -1426.57673151886 -0.000000000042 -1426.57673151885 0.000000000012 -1426.57673152 12 1.420842257285e+03 -6.855372297543e+03 2.272563950302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 939524096 MDV= 794553021 LenX= 794553021 LenY= 794518724 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= 17020 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.363496 -24.363493 -24.361000 -24.360999 -24.359892 -24.359890 -24.353141 -24.353140 -24.333523 -24.333523 -24.332143 -24.332142 -10.173186 -10.173143 -10.162789 -10.162780 -10.130453 -10.130448 -1.241434 -1.226970 -1.215500 -1.206795 -1.188269 -1.188075 -1.173977 -1.170611 -1.163135 -1.161790 -1.139228 -1.139195 -0.829548 -0.792285 -0.744231 -0.702900 -0.667902 -0.624867 -0.602708 -0.591888 -0.589043 -0.573958 -0.571299 -0.559447 -0.547272 -0.545347 -0.541141 -0.525410 -0.521770 -0.520378 -0.518497 -0.456338 -0.454260 -0.446364 -0.436350 -0.429039 -0.428434 -0.422435 -0.422124 -0.415037 -0.414083 -0.410593 -0.409150 -0.408440 -0.407399 -0.398299 -0.395556 -0.392679 -0.392674 -0.383704 -0.382389 -0.380740 -0.372394 -0.352779 -0.347165 -0.109564 -0.108950 -0.070915 -0.068500 -0.029903 -0.018379 0.010671 0.013488 0.021602 0.034744 0.054758 0.057561 0.065744 0.085184 0.102885 0.118196 0.125496 0.135067 0.159511 0.218521 0.220357 0.223899 0.239985 0.260628 0.266450 0.272077 0.288450 0.292788 0.309350 0.313921 0.318563 0.370516 0.383150 0.390248 0.416563 0.423006 0.478324 0.486137 0.637661 0.644813 0.666346 0.702642 0.719589 0.724364 0.740777 0.741146 0.752744 0.771127 0.777489 0.800417 0.807044 0.809255 0.818215 0.853513 0.881446 0.907761 0.918884 0.924077 0.927922 0.941324 0.959728 0.972882 0.992020 0.995492 1.008087 1.023527 1.029896 1.033136 1.035830 1.055419 1.068408 1.085255 1.091370 1.112478 1.121418 1.147823 1.185692 1.197604 1.209415 1.292021 1.305471 1.707648 1.729827 1.795291 1.811153 1.915811 1.925912 1.967459 1.970766 1.998874 2.030072 2.050891 2.053375 22.105801 22.252794 22.352746 22.385597 22.401472 22.418018 52.842012 52.853573 52.869042 52.887359 52.928454 52.934407 52.944243 52.950537 52.955825 52.958131 52.967097 52.971526 37.166363 37.166892 37.166069 37.166412 37.166726 37.166894 37.166485 37.166551 37.167533 37.167534 37.167535 37.167535 15.962390 15.959080 15.960260 15.961302 15.961057 15.961513 3.200564 3.331605 3.442125 3.573661 3.511113 3.528791 3.816493 3.849205 3.908670 3.909765 3.882925 3.884198 2.290375 2.304531 2.386427 2.340241 2.223523 2.754083 1.951368 2.508199 2.543594 2.167813 2.414957 2.607166 2.629825 2.643106 2.602927 2.529986 2.641450 2.871019 2.886427 2.999886 3.005420 3.057178 3.114100 3.158139 3.217824 3.276551 3.229667 3.271759 3.351522 3.386508 3.351706 3.172803 3.434264 3.376211 3.250986 3.421290 3.294107 3.246666 3.413630 3.402065 3.102993 2.977724 3.003867 3.266036 3.128617 3.144414 3.305040 3.175641 3.408573 3.981812 3.103595 3.728563 3.927949 2.905152 3.232799 2.928827 2.301707 2.932060 3.230408 2.961460 2.814102 2.762145 1.829426 2.011934 1.943696 1.915952 2.128813 1.906978 1.697984 1.764126 2.152691 1.765395 1.984549 1.917756 2.139084 2.039760 2.232405 1.997779 2.025716 2.230526 1.853462 2.933297 2.972198 2.821938 3.221172 3.160745 3.246303 3.219822 3.190987 3.190548 3.131770 3.301480 3.304486 3.319640 3.224033 3.369931 3.398879 3.421841 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S 1.13105 0.86118 1.03477 0.91872 1.33241 1.16189 1.40729 0.43382 0.34670 0.48163 1.13104 0.86121 1.03143 0.92318 1.34493 1.40911 1.14802 0.45333 0.49350 0.34807 1.13105 0.86118 1.03477 0.91872 1.33241 1.16189 1.40730 0.43381 0.34669 0.48164 1.13104 0.86121 1.03143 0.92318 1.34493 1.40912 1.14802 0.45333 0.49350 0.34807 1.13105 0.86120 1.03362 0.92060 1.26566 1.39900 1.23800 0.40252 0.47652 0.39271 1.13103 0.86123 1.02929 0.92524 1.32689 1.20224 1.37545 0.45414 0.37846 0.47845 1.13105 0.86120 1.03362 0.92060 1.26564 1.39901 1.23800 0.40252 0.47653 0.39270 1.13103 0.86123 1.02929 0.92524 1.32689 1.20221 1.37548 0.45414 0.37845 0.47846 1.13104 0.86125 1.03098 0.91932 1.30946 1.20597 1.38859 0.44578 0.39137 0.47218 1.13104 0.86125 1.03085 0.92159 1.26129 1.23443 1.40846 0.41745 0.40666 0.48032 1.13104 0.86125 1.03098 0.91932 1.30946 1.20593 1.38861 0.44579 0.39135 0.47219 1.13104 0.86125 1.03085 0.92159 1.26128 1.23440 1.40848 0.41745 0.40665 0.48033 1.17470 0.81381 0.79057 0.43873 0.83963 0.78606 0.75577 0.05141 0.04863 0.04819 1.17470 0.81381 0.79057 0.43873 0.83963 0.78606 0.75577 0.05141 0.04862 0.04820 1.17472 0.81379 0.79664 0.42669 0.78761 0.77060 0.81883 0.03642 0.05783 0.05550 1.17472 0.81379 0.79664 0.42669 0.78760 0.77059 0.81885 0.03642 0.05784 0.05549 1.17468 0.81400 0.79645 0.48153 0.79029 0.69094 0.93354 0.09758 0.04920 0.09226 1.17468 0.81400 0.79645 0.48153 0.79030 0.69090 0.93358 0.09758 0.04918 0.09226 0.50598 0.24160 0.50598 0.24160 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F F F F F F F F F F F C C C C C C H H -0.109462 -0.143822 -0.109462 -0.143824 -0.120864 -0.162416 -0.120864 -0.162415 -0.155933 -0.153348 -0.155934 -0.153349 0.252513 0.252515 0.261372 0.261373 0.079538 0.079536 0.252422 0.252423 0.00000 3.49217788e-05 4.29895788e-01 -1.97010638e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 1.0927 -0.0001 1.0927 -112.6105 -103.3465 -99.1335 0.0004 2.9024 0.0004 -7.5803 1.6836 5.8967 0.0004 2.9024 0.0004 0.0009 2.4317 -0.0002 0.0018 -5.0228 0.0020 -0.0005 9.2065 0.0022 7.3448 -2555.2951 -827.5915 -693.4065 0.0034 -21.9281 0.0053 0.0102 15.6034 0.0064 -564.2211 -519.7096 -247.6340 0.0060 3.8685 0.0022 0 -1426.5767315 4.849E-9 1.213E-4 -5.6357639,1.2517396,4.3840243,0.0002841,2.1578373,0.0002662 C01 [X(C6H2F12)] 0.0000349 0.4298958 -0.0000197 @ -0.000037376 0.000037778 0.000131744 -0.000064691 0.000235821 0.000098913 0.000037589 0.000037753 -0.000131736 0.000065153 0.000235660 -0.000099098 -0.000054872 -0.000021888 0.000017156 -0.000157182 0.000064695 0.000040822 0.000054874 -0.000021750 -0.000017077 0.000157137 0.000064422 -0.000040969 -0.000010584 -0.000050198 0.000042442 -0.000134087 -0.000139990 0.000050433 0.000010153 -0.000050320 -0.000042188 0.000134093 -0.000140085 -0.000050441 0.000114724 -0.000226669 -0.000128328 -0.000114733 -0.000226430 0.000128245 0.000187470 -0.000055306 -0.000307342 -0.000187203 -0.000054265 0.000307497 0.000117610 0.000174936 -0.000004618 -0.000117723 0.000175167 0.000004421 -0.000093333 -0.000019693 0.000073672 0.000092981 -0.000019640 -0.000073548 300.04503839999984 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)/rA:20FFFFFFFFFFFFCCCCCCHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s8s14;s9s10s15;s11s12s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000208872 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H2F12)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.04503839999984 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)/rA:20FFFFFFFFFFFFCCCCCCHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s8s14;s9s10s15;s11s12s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30423.inp" -scrdir="/scratch/" chk=000208872-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 000208872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 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 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| 0.000308 0.000122 0.006603 0.002970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.272593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1735.3893572092 184 440 184 73 73 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.04503839999984 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)/rA:20FFFFFFFFFFFFCCCCCCHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s8s14;s9s10s15;s11s12s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.285741 0.000000 2.706106 2.773635 0.000000 2.773642 3.636462 2.285741 0.000000 2.697042 2.798373 4.788499 4.287597 0.000000 3.625826 2.674021 4.388402 3.818101 2.285561 0.000000 4.788499 4.287568 2.697018 2.798399 5.976269 4.535904 0.000000 4.388420 3.818133 3.625820 2.674000 4.535935 2.724983 2.285561 0.000000 2.899714 4.370034 4.696883 3.039651 2.856131 3.650093 5.584736 4.295790 0.000000 4.361756 4.804643 5.911160 4.344097 2.737789 2.805942 6.119356 4.124092 2.295399 0.000000 4.696838 3.039556 2.899736 4.370040 5.584614 4.295692 2.856139 3.650093 6.505723 6.791114 0.000000 5.911150 4.344074 4.361762 4.804642 6.119295 4.124035 2.737784 2.805948 6.791168 6.480749 2.295399 0.000000 1.405646 1.425608 2.403026 2.413065 2.397133 2.417036 3.864703 3.177997 3.059587 3.860169 3.676097 4.606212 0.000000 2.403029 2.413061 1.405646 1.425608 3.864706 3.177972 2.397132 2.417036 3.676156 4.606226 3.059578 3.860167 1.574466 0.000000 2.421555 2.412442 3.870098 3.097223 1.407546 1.431346 4.665158 3.155706 2.419491 2.399978 4.693218 5.002706 1.574187 2.710652 0.000000 3.870098 3.097215 2.421553 2.412442 4.665145 3.155669 1.407546 1.431347 4.693295 5.002731 2.419490 2.399978 2.710651 1.574186 3.373721 0.000000 3.178860 3.854284 4.557202 2.957479 2.426179 2.416094 4.954997 3.245555 1.417679 1.415892 5.762864 5.716762 2.681351 3.279550 1.557594 3.892010 0.000000 4.557186 2.957449 3.178880 3.854281 4.954919 3.245478 2.426181 2.416093 5.762887 5.716731 1.417678 1.415891 3.279526 2.681350 3.891964 1.557594 4.808702 0.000000 3.701716 4.234198 4.420425 2.529705 3.398113 2.707125 4.275697 2.520757 2.068425 2.056979 5.559666 5.229902 3.026049 3.074282 2.237758 3.392518 1.101380 4.503434 0.000000 4.420413 2.529707 3.701752 4.234181 4.275593 2.520658 3.398113 2.707117 5.559643 5.229825 2.068426 2.056980 3.074260 3.026050 3.392449 2.237756 4.503394 1.101381 4.399189 0.000000 C6H2F12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.04503839999984 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)/rA:20FFFFFFFFFFFFCCCCCCHH/rB:;;;;;;;;;;;s1s2;s3s4s13;s5s6s13;s7s8s14;s9s10s15;s11s12s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.6312988 0.3085978 0.2956630 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= 6328 NPrTT= 34314 LenC2= 5536 LenP2D= 18645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.36D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1426.29542367999 -1426.12575563839 0.169668041596 -1426.55703253678 -0.431276898387 -1426.57007617379 -0.013043637014 -1426.57669790972 -0.006621735929 -1426.57676718325 -0.000069273535 -1426.57678824849 -0.000021065233 -1426.57673040994 0.000057838551 -1426.57673066545 -0.000000255517 -1426.57673119701 -0.000000531562 -1426.57673132582 -0.000000128803 -1426.57673133305 -0.000000007233 -1426.57673133340 -0.000000000354 -1426.57673133350 -0.000000000092 -1426.57673133346 0.000000000034 -1426.57673133 15 1.420842269555e+03 -6.855372303545e+03 2.272563945447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137092. IVT= 122662 IEndB= 122662 NGot= 939524096 MDV= 794552725 LenX= 794552725 LenY= 794518428 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= 17020 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148020788. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.29D-14 1.59D-09 XBig12= 7.04D+01 1.88D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.29D-14 1.59D-09 XBig12= 3.01D+01 9.03D-01. 60 vectors produced by pass 2 Test12= 1.29D-14 1.59D-09 XBig12= 1.56D-01 4.79D-02. 60 vectors produced by pass 3 Test12= 1.29D-14 1.59D-09 XBig12= 4.79D-04 3.18D-03. 60 vectors produced by pass 4 Test12= 1.29D-14 1.59D-09 XBig12= 2.07D-07 4.40D-05. 9 vectors produced by pass 5 Test12= 1.29D-14 1.59D-09 XBig12= 3.15D-11 5.54D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.59D-09 XBig12= 8.17D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 312 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.293 0.000 69.766 -1.567 0.000 63.591 118.082 0.000 126.569 -4.585 0.001 105.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1033.599S 2017-11-12T22:58:30.000+01:00 -24.36350 -24.36349 -24.36100 -24.36100 -24.35989 -24.35989 -24.35314 -24.35314 -24.33352 -24.33352 -24.33214 -24.33214 -10.17319 -10.17314 -10.16279 -10.16278 -10.13045 -10.13045 -1.24143 -1.22697 -1.21550 -1.20680 -1.18827 -1.18807 -1.17398 -1.17061 -1.16314 -1.16179 -1.13923 -1.13919 -0.82955 -0.79228 -0.74423 -0.70290 -0.66790 -0.62487 -0.60271 -0.59189 -0.58904 -0.57396 -0.57130 -0.55945 -0.54727 -0.54535 -0.54114 -0.52541 -0.52177 -0.52038 -0.51850 -0.45634 -0.45426 -0.44636 -0.43635 -0.42904 -0.42843 -0.42243 -0.42212 -0.41504 -0.41408 -0.41059 -0.40915 -0.40844 -0.40740 -0.39830 -0.39556 -0.39268 -0.39267 -0.38370 -0.38239 -0.38074 -0.37239 -0.35278 -0.34717 -0.10956 -0.10895 -0.07091 -0.06850 -0.02990 -0.01838 0.01067 0.01349 0.02160 0.03474 0.05476 0.05756 0.06574 0.08518 0.10288 0.11820 0.12550 0.13507 0.15951 0.21852 0.22036 0.22390 0.23999 0.26063 0.26645 0.27208 0.28845 0.29279 0.30935 0.31392 0.31857 0.37051 0.38315 0.39025 0.41656 0.42301 0.47833 0.48614 0.63766 0.64481 0.66635 0.70264 0.71959 0.72436 0.74078 0.74115 0.75274 0.77113 0.77749 0.80042 0.80704 0.80925 0.81822 0.85351 0.88144 0.90776 0.91888 0.92408 0.92792 0.94133 0.95973 0.97288 0.99202 0.99549 1.00809 1.02353 1.02990 1.03314 1.03583 1.05542 1.06841 1.08525 1.09137 1.11248 1.12142 1.14782 1.18569 1.19760 1.20942 1.29202 1.30547 1.70765 1.72983 1.79529 1.81115 1.91581 1.92591 1.96746 1.97077 1.99887 2.03007 2.05089 2.05338 22.10580 22.25279 22.35275 22.38560 22.40147 22.41802 52.84201 52.85357 52.86904 52.88736 52.92845 52.93441 52.94424 52.95054 52.95582 52.95813 52.96710 52.97153 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F F F F F F F F F F F C C C C C C H H -0.109463 -0.143820 -0.109463 -0.143822 -0.120865 -0.162416 -0.120866 -0.162415 -0.155933 -0.153349 -0.155934 -0.153349 0.252511 0.252512 0.261379 0.261380 0.079534 0.079533 0.252422 0.252423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F F F F F F F C C C C C C -0.109463 -0.143820 -0.109463 -0.143822 -0.120865 -0.162416 -0.120866 -0.162415 -0.155933 -0.153349 -0.155934 -0.153349 0.252511 0.252512 0.261379 0.261380 0.331956 0.331955 0.00000 2.94581427e-05 -4.29890648e-01 -3.45952142e-05 7.72929254e+01 1.10175975e-04 6.97664559e+01 -1.56748074e+00 2.17156917e-04 6.35910473e+01 -9.7561 -1.7698 -0.0010 0.0001 0.0005 5.7576 42.5891 51.5764 69.3413 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.4644 51.4820 69.3370 70.2228 98.9870 108.0610 124.3369 160.1660 163.6062 219.5049 225.4119 232.8895 250.8006 256.9856 260.6029 285.2947 286.6095 289.7202 311.6427 329.8052 343.1221 389.6103 415.2982 431.0201 490.8366 493.7229 556.4624 567.1122 576.6666 579.0294 734.1068 751.9239 857.6201 919.7001 964.3452 994.6257 998.0811 1000.7135 1007.0377 1025.9708 1036.0325 1044.9854 1057.7537 1137.2028 1147.1582 1149.4181 1156.7797 1169.4515 1297.4052 1299.4445 1339.4699 1339.5637 3110.0601 3110.3303 16.8940 14.5397 13.2521 10.9057 15.6057 17.0564 14.9232 16.9200 17.9319 17.2809 16.1266 15.1824 17.3459 17.1191 17.0517 17.6958 18.4199 17.3383 16.7998 15.4907 16.2424 15.4369 14.9862 15.5704 12.0803 12.2067 15.3348 15.9987 16.2001 15.6437 7.3260 6.8796 9.9949 10.2112 12.1395 9.4013 9.3278 11.6083 8.2068 10.9528 8.6698 7.4362 9.2318 11.1302 7.9640 10.9506 7.3734 9.8942 1.1621 1.1610 1.3260 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