Gaussian 09 GINC-KIMIK2035 CBGUSER 000136184 EM64L-G09RevD.01 10-Jul-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 178.51910959999992 0 1 AuxInfo=1/0/N:10,11,7,8,9,6,1,4,2,3,5/E:(1,2)(3,4)(9,10)/rA:22ClFFFNCCCCCCHHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s1s4s6;s7;s8;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21620.inp" -scrdir="/scratch/" chk=000136184.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 19 19 19 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 0 0 0 0 0 0 1 1 1 1 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 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 R20 R21 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 9 6 6 9 6 7 8 9 10 12 13 11 14 15 16 17 18 19 20 21 22 1.7768 1.3655 1.3635 1.3634 1.4694 1.4649 1.464 1.5244 1.5148 1.0941 1.0971 1.5147 1.0949 1.0971 1.0916 1.0943 1.0956 1.0961 1.0943 1.0954 1.0969 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 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 A37 A38 A39 6 6 7 2 2 2 3 3 5 5 5 5 10 10 12 5 5 5 11 11 14 1 1 1 4 4 6 7 7 7 17 17 18 8 8 8 20 20 21 5 5 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 10 10 10 10 10 10 11 11 11 11 11 11 7 8 8 3 5 9 5 9 9 10 12 13 12 13 13 11 14 15 14 15 15 4 6 16 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 110.7042 112.3494 109.6705 105.8116 109.4271 107.3638 110.0526 108.0667 115.6403 111.4856 110.5052 111.9647 105.5177 109.7855 107.3025 111.4893 110.3518 112.0227 105.54 109.6011 107.5619 108.2376 112.2723 108.8866 107.9287 105.777 113.4123 112.5964 111.8261 109.5657 108.9809 106.3931 107.1969 112.6019 112.6323 109.0162 110.2457 105.3922 106.5033 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 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 2 2 2 3 3 3 5 5 5 5 5 5 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 3 9 2 3 9 10 12 13 10 12 13 11 14 15 11 14 15 1 4 16 1 4 16 1 4 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -61.3558 -177.2241 59.997 61.6324 -54.236 -177.0148 -175.4777 -58.4659 61.0866 59.9945 177.0064 -63.4412 56.4332 173.3781 -66.8071 -179.9995 -63.0546 56.7601 -174.3637 -55.1568 61.6832 -60.6421 58.5647 175.4047 63.1813 -177.6119 -60.7719 -75.2411 47.8645 166.5724 164.7599 -72.1345 46.5734 49.4245 172.5301 -68.762 -83.3255 42.102 160.0861 156.8447 -77.7278 40.2563 41.2835 166.711 -75.3049 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-06 115 132 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4053 LenP2D= 13823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.16D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00465 0.00557 0.00594 0.00794 0.01115 0.01391 0.04472 0.04751 0.05099 0.05475 0.05541 0.05650 0.05720 0.05794 0.05871 0.06319 0.07632 0.08512 0.09756 0.10090 0.12938 0.13171 0.15163 0.15644 0.15926 0.15953 0.16014 0.16112 0.16212 0.16612 0.20451 0.21053 0.22569 0.22889 0.24538 0.24646 0.25469 0.27869 0.29789 0.30716 0.31934 0.32375 0.33877 0.34043 0.34063 0.34159 0.34203 0.34236 0.34291 0.34383 0.34467 0.34673 0.35180 0.37096 0.39988 0.42722 0.47327 0.48658 0.57427 RFO step: Lambda=-1.50751743D-06. 1 2 3 0.00254216 0.00000275 0.00000000 0.00000458 0.00000403 0.00000403 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A37 A38 A39 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 3.53901 2.88443 2.70764 2.67759 2.61547 2.80866 2.82515 2.92908 2.90984 2.08439 2.09888 2.91214 2.09058 2.08757 2.07611 2.08665 2.08488 2.08882 2.08278 2.08507 2.09061 2.11173 2.03979 2.04395 1.77054 1.97104 1.77024 1.93148 1.90937 2.08094 1.96793 1.90776 1.90727 1.89025 1.92197 1.86578 1.97829 1.87096 1.89837 1.92864 1.91959 1.86385 1.88698 1.94980 1.86893 1.90216 1.88827 1.96518 1.95147 1.92895 1.91345 1.89402 1.87791 1.89656 1.92828 1.94382 1.91877 1.88938 1.89061 1.89166 -1.43260 2.87933 0.64255 1.25866 -0.71260 -2.94937 -2.45055 -0.34714 1.68916 1.14240 -3.03738 -1.00107 1.71748 -2.43283 -0.42356 -1.85665 0.27623 2.28550 3.07586 -1.12332 0.97196 -1.34669 0.73730 2.83259 0.90024 2.98424 -1.20366 -1.07903 1.03287 3.12302 3.09075 -1.08054 1.00962 1.05621 -3.11508 -1.02493 -1.08362 1.01684 3.11381 3.09911 -1.08362 1.01335 1.04562 -3.13710 -1.04013 0.00010 0.00037 -0.00047 -0.00001 -0.00026 0.00028 0.00016 -0.00003 -0.00008 -0.00002 -0.00003 -0.00010 0.00000 0.00002 -0.00007 -0.00002 -0.00004 -0.00007 -0.00001 -0.00004 -0.00007 0.00003 -0.00021 0.00018 0.00002 -0.00003 -0.00008 -0.00012 0.00003 0.00017 0.00006 -0.00007 -0.00003 0.00006 -0.00001 -0.00001 -0.00015 0.00002 0.00002 0.00010 0.00006 -0.00005 -0.00001 0.00004 -0.00003 -0.00004 -0.00003 0.00007 -0.00008 0.00000 -0.00002 0.00004 0.00005 0.00002 -0.00007 0.00000 -0.00006 0.00001 0.00009 0.00003 -0.00001 0.00006 -0.00002 0.00004 0.00011 0.00003 -0.00004 0.00003 -0.00004 0.00001 0.00008 0.00000 -0.00004 0.00000 -0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00012 0.00130 -0.00012 -0.00083 -0.00049 -0.00017 0.00003 -0.00005 0.00006 0.00003 -0.00003 0.00004 -0.00001 -0.00006 -0.00004 0.00003 -0.00001 -0.00017 -0.00006 0.00003 -0.00001 0.00019 -0.00017 0.00008 -0.00047 -0.00026 -0.00065 0.00016 0.00061 0.00041 -0.00043 -0.00018 -0.00004 0.00103 0.00004 -0.00041 -0.00022 -0.00006 -0.00004 -0.00034 0.00042 0.00026 -0.00009 -0.00009 -0.00030 0.00010 0.00041 -0.00002 -0.00100 -0.00001 0.00047 -0.00003 0.00032 0.00029 0.00004 -0.00021 -0.00031 0.00006 0.00026 0.00018 -0.00150 -0.00086 -0.00231 -0.00109 -0.00045 -0.00190 0.00195 0.00284 0.00222 0.00159 0.00248 0.00186 -0.00118 -0.00179 -0.00153 -0.00076 -0.00137 -0.00111 -0.00061 -0.00071 -0.00014 -0.00121 -0.00132 -0.00074 0.00001 -0.00010 0.00048 0.00091 0.00019 0.00084 0.00071 -0.00002 0.00064 0.00059 -0.00014 0.00052 0.00093 0.00089 0.00078 0.00139 0.00136 0.00125 0.00103 0.00100 0.00089 0.00032 0.00070 -0.00069 0.00020 -0.00045 0.00066 0.00060 -0.00015 -0.00030 0.00000 -0.00002 -0.00016 -0.00001 0.00007 -0.00010 -0.00004 -0.00009 -0.00008 -0.00002 -0.00007 -0.00014 -0.00056 -0.00028 0.00044 0.00027 0.00020 -0.00034 -0.00020 0.00001 0.00010 0.00005 -0.00024 -0.00024 0.00033 0.00013 -0.00003 -0.00029 -0.00028 0.00000 0.00061 0.00018 -0.00024 0.00029 0.00004 0.00003 -0.00011 -0.00021 -0.00003 -0.00019 -0.00002 -0.00016 0.00007 0.00018 0.00013 -0.00040 -0.00006 0.00006 -0.00011 0.00044 0.00009 0.00412 0.00380 0.00390 0.00325 0.00293 0.00303 -0.00055 -0.00027 -0.00058 0.00050 0.00078 0.00047 -0.00114 -0.00075 -0.00118 -0.00223 -0.00185 -0.00227 -0.00185 -0.00155 -0.00190 -0.00170 -0.00140 -0.00175 -0.00190 -0.00159 -0.00195 0.00058 0.00053 0.00057 0.00063 0.00058 0.00062 0.00041 0.00036 0.00040 0.00151 0.00106 0.00118 0.00163 0.00119 0.00130 0.00144 0.00099 0.00111 0.00044 0.00200 -0.00081 -0.00062 -0.00094 0.00049 0.00063 -0.00020 -0.00023 0.00003 -0.00005 -0.00012 -0.00002 0.00001 -0.00015 -0.00001 -0.00009 -0.00024 -0.00008 -0.00004 -0.00015 -0.00035 -0.00043 0.00054 -0.00020 -0.00006 -0.00099 -0.00004 0.00062 0.00051 -0.00038 -0.00042 -0.00028 0.00135 0.00018 -0.00045 -0.00051 -0.00034 -0.00004 0.00027 0.00060 0.00002 0.00019 -0.00005 -0.00027 -0.00001 0.00020 -0.00005 -0.00119 -0.00003 0.00031 0.00004 0.00050 0.00042 -0.00037 -0.00027 -0.00025 -0.00004 0.00070 0.00027 0.00263 0.00294 0.00160 0.00216 0.00247 0.00113 0.00139 0.00256 0.00163 0.00210 0.00327 0.00233 -0.00232 -0.00254 -0.00271 -0.00299 -0.00321 -0.00338 -0.00246 -0.00226 -0.00204 -0.00291 -0.00271 -0.00249 -0.00189 -0.00169 -0.00147 0.00149 0.00072 0.00141 0.00134 0.00056 0.00126 0.00100 0.00022 0.00092 0.00244 0.00196 0.00196 0.00303 0.00255 0.00255 0.00247 0.00199 0.00200 3.53945 2.88643 2.70684 2.67696 2.61452 2.80915 2.82578 2.92887 2.90960 2.08442 2.09883 2.91202 2.09056 2.08759 2.07596 2.08664 2.08479 2.08858 2.08269 2.08503 2.09046 2.11137 2.03936 2.04448 1.77034 1.97098 1.76925 1.93144 1.91000 2.08144 1.96754 1.90734 1.90699 1.89161 1.92214 1.86533 1.97778 1.87062 1.89833 1.92890 1.92019 1.86387 1.88717 1.94975 1.86866 1.90215 1.88847 1.96513 1.95028 1.92892 1.91376 1.89405 1.87841 1.89698 1.92792 1.94356 1.91852 1.88934 1.89131 1.89194 -1.42997 2.88227 0.64414 1.26082 -0.71012 -2.94824 -2.44915 -0.34458 1.69079 1.14450 -3.03411 -0.99874 1.71516 -2.43537 -0.42627 -1.85963 0.27302 2.28212 3.07340 -1.12558 0.96992 -1.34961 0.73459 2.83009 0.89835 2.98255 -1.20514 -1.07753 1.03358 3.12444 3.09209 -1.07998 1.01088 1.05721 -3.11486 -1.02401 -1.08119 1.01879 3.11577 3.10214 -1.08107 1.01590 1.04809 -3.13511 -1.03814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000470 0.000089 0.007583 0.002542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.908301e-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 R20 R21 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 9 6 6 9 6 7 8 9 10 12 13 11 14 15 16 17 18 19 20 21 22 1.8728 1.5264 1.4328 1.4169 1.384 1.4863 1.495 1.55 1.5398 1.103 1.1107 1.541 1.1063 1.1047 1.0986 1.1042 1.1033 1.1054 1.1022 1.1034 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 6 6 7 2 2 2 3 3 5 5 5 5 10 10 12 5 5 5 11 11 14 1 1 1 4 4 6 7 7 7 17 17 18 8 8 8 20 20 21 5 5 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 10 10 10 10 10 10 11 11 11 11 11 11 7 8 8 3 5 9 5 9 9 10 12 13 12 13 13 11 14 15 14 15 15 4 6 16 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 120.993 116.8712 117.1095 101.4444 112.9323 101.4271 110.6659 109.399 119.2288 112.7538 109.3068 109.2782 108.3036 110.1205 106.9012 113.3477 107.198 108.7686 110.5028 109.9844 106.7907 108.1158 111.7155 107.0815 108.9859 108.19 112.5965 111.8107 110.5205 109.6327 108.5191 107.5963 108.6647 110.4826 111.3728 109.9375 108.2537 108.324 108.3843 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0002|-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 = 0.0|-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 = 0.0|-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 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 2 2 2 3 3 3 5 5 5 5 5 5 12 12 12 13 13 13 5 5 5 14 14 14 15 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 3 9 2 3 9 10 12 13 10 12 13 11 14 15 11 14 15 1 4 16 1 4 16 1 4 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -82.082 164.9733 36.8153 72.116 -40.8287 -168.9867 -140.4061 -19.8899 96.7819 65.4548 -174.0291 -57.3573 98.4043 -139.3907 -24.268 -106.3781 15.827 130.9497 176.234 -64.3616 55.6893 -77.1599 42.2444 162.2954 51.5799 170.9842 -68.9649 -61.8237 59.1789 178.936 177.0871 -61.9103 57.8468 60.5163 -178.4811 -58.724 -62.0869 58.2604 178.408 177.5658 -62.0869 58.0608 59.9098 -179.7429 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.11862 0.05799 0.07376 -0.12333 0.07298 -0.08319 -0.02080 0.00191 -0.00040 -0.00519 0.00108 0.01952 -0.00523 -0.06652 0.01851 0.05213 0.02107 0.01749 0.02363 -0.00608 -0.00495 0.06154 0.01221 -0.07177 -0.03536 0.06504 0.00389 0.04946 -0.01086 -0.00737 -0.01538 -0.01803 0.03601 0.02403 0.06929 -0.01791 -0.07009 0.10271 -0.04920 0.08156 0.02888 0.09880 -0.01549 0.04929 0.00456 0.10906 0.02014 0.01522 -0.03265 -0.02207 -0.07607 -0.04731 -0.07518 0.07568 0.02667 -0.00047 0.07006 -0.15647 0.02743 0.12002 0.03372 0.03005 0.20605 -0.20092 0.17857 -0.15518 -0.31903 0.62213 -0.04283 -0.01068 0.21182 -0.93786 0.06862 0.36722 0.13372 -0.18790 0.28080 0.18638 0.56671 -0.33985 -0.10604 -0.05749 -0.04395 -0.00026 0.00372 -0.00444 0.00250 0.00710 0.00025 0.01012 0.01008 -0.00078 0.00391 -0.00120 -0.00186 -0.00236 0.00188 0.00054 0.00001 -0.00008 -0.00015 -0.00044 -0.00030 0.00036 0.00148 0.00021 -0.00051 0.00022 0.00291 0.00042 -0.00002 0.00033 -0.00047 0.00892 -0.00161 0.02302 -0.00492 -0.01206 0.00077 0.00961 -0.01054 -0.00604 0.02963 -0.00721 0.00956 0.01262 -0.01159 0.00167 -0.00855 -0.04391 0.03081 -0.03509 0.03685 0.03642 0.00458 0.00749 0.00469 0.08106 -0.02749 0.06103 -0.09905 0.04901 0.06146 -0.11056 0.06501 -0.07777 -0.03319 -0.04330 0.06575 -0.02418 -0.04198 0.28552 -0.08149 -0.17103 -0.05159 0.28436 0.30956 -0.21402 0.69831 0.13195 0.06393 0.80260 0.10090 -0.95830 -1.04259 1.06753 0.32930 0.34474 -0.30495 -0.33284 -0.28734 -0.40123 0.49596 -0.04374 0.62968 -0.11623 -0.31643 0.56621 -0.32330 0.68833 0.07728 1.17343 -0.00266 0.64037 -0.22611 1.40335 0.04062 -0.45889 -0.01297 0.79415 0.37419 -0.15469 -0.42111 0.25474 0.40471 -0.19703 -0.85967 0.57648 -0.71156 -0.57993 -0.39596 -0.63398 -0.28814 0.34594 -0.06262 0.11199 0.14574 -1.11321 0.18201 0.04963 -0.18938 2.33318 -0.56609 -0.78965 -0.54991 -0.17078 -0.97723 -0.50785 -0.88796 0.57789 0.13403 0.02394 -0.26864 -0.01370 -0.04903 0.03532 -0.02896 -0.05600 -0.03977 -0.03975 -0.04102 0.00627 -0.11661 0.01716 0.00237 -0.00128 0.02666 -0.00602 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97422 1.01143 1.09414 0.90367 1.80198 1.80283 1.78326 0.22711 0.22693 0.22857 0.91659 0.92862 0.67922 0.93895 0.93650 0.50618 1.13094 0.86130 1.02422 0.90778 1.41764 1.39146 1.13517 0.47726 0.48899 0.31287 1.13095 0.86126 1.02634 0.91127 1.40860 1.17607 1.35763 0.46408 0.34046 0.45991 1.13097 0.86131 1.02579 0.91125 1.19259 1.38125 1.35940 0.36040 0.45061 0.44722 1.15940 0.83078 0.83522 0.76123 0.88450 0.93896 1.20498 0.04652 0.07154 0.39841 1.17461 0.81385 0.80093 0.26157 0.92911 0.77915 0.70366 0.01478 0.02740 0.07052 1.17425 0.81423 0.73319 0.60230 0.91639 0.83370 0.91732 0.11641 0.07981 0.16788 1.17424 0.81420 0.73333 0.60518 0.86850 0.85178 0.94849 0.14078 0.03599 0.17485 1.17444 0.81390 0.75683 0.72968 0.76944 0.96221 0.81076 0.09343 0.19542 0.08159 1.17419 0.81432 0.72550 0.68323 0.88483 0.92124 0.92804 0.14856 0.22733 0.22253 1.17418 0.81428 0.72471 0.69087 0.93321 0.88008 0.92163 0.19539 0.15315 0.21693 0.52359 0.26313 0.51817 0.25609 0.52048 0.23861 0.51898 0.26137 0.51524 0.20406 0.51677 0.25230 0.51072 0.24816 0.51341 0.26044 0.51556 0.24379 0.51086 0.25300 0.51634 0.27405 -3.1154 -2.0935 0.7420 3.8261 -73.5400 -69.1782 -75.3293 -1.9006 -0.5094 -2.4590 -0.8575 3.5043 -2.6468 -1.9006 -0.5094 -2.4590 -32.1163 18.9599 32.4226 -4.7952 7.7761 11.5493 -3.8130 8.0672 16.2344 -1.4464 -1376.4891 -749.8743 -419.8742 34.6837 60.5596 40.3112 -25.0089 55.2611 -19.1483 -344.2001 -297.8024 -199.3777 -11.0273 25.2017 11.2710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.51910959999992 AuxInfo=1/0/N:10,11,7,8,9,6,1,4,2,3,5/E:(1,2)(3,4)(9,10)/rA:22ClFFFNCCCCCCHHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s1s4s6;s7;s8;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.115699 0.000000 3.346716 2.291437 0.000000 2.676766 2.765966 2.669321 0.000000 3.223858 2.427282 2.316958 3.697227 0.000000 2.838625 1.526374 1.432822 2.416439 1.384045 0.000000 3.458970 3.261308 3.710682 4.396179 1.486278 2.498622 0.000000 4.529437 3.106377 2.729760 4.843401 1.495007 2.453790 2.543455 0.000000 1.872762 2.381131 2.435322 1.416918 2.532420 1.550001 3.023210 3.883660 0.000000 3.921991 4.716358 4.674239 5.550311 2.520001 3.718849 1.539820 3.138796 4.154283 0.000000 4.798273 4.362137 3.166018 5.538811 2.536913 3.390677 3.543013 1.541037 4.661609 3.571655 0.000000 2.919096 3.320992 3.934055 3.899558 2.123607 2.596309 1.103013 3.467319 2.511707 2.157425 4.428466 0.000000 4.469824 3.336315 4.310476 5.007849 2.129004 3.063203 1.110680 2.790579 3.724424 2.186617 4.040190 1.778362 0.000000 5.249306 3.672816 3.777129 5.671633 2.106407 3.257805 2.534528 1.106286 4.598861 2.959848 2.189271 3.595199 2.413568 0.000000 5.049610 2.721433 2.522532 4.776093 2.125593 2.528720 3.323789 1.104696 4.076809 4.169688 2.181461 4.123239 3.395984 1.774908 0.000000 2.433703 2.594212 3.385251 2.046100 2.935962 2.217682 2.935300 4.364743 1.098628 4.164399 5.343443 2.143469 3.446975 4.867082 4.594112 0.000000 4.769964 5.106811 4.943648 6.263093 2.824512 4.177079 2.203127 2.876520 4.916492 1.104207 3.110011 3.092860 2.554428 2.470481 3.946585 5.034727 0.000000 3.323062 5.048863 4.567494 5.364806 2.784255 3.799134 2.186158 3.509969 4.027048 1.103273 3.581030 2.512309 3.104752 3.621254 4.552477 4.208126 1.791749 0.000000 4.522163 5.431078 5.656526 6.216982 3.463569 4.572698 2.176371 4.137008 4.800584 1.105354 4.644889 2.473238 2.510631 3.793714 5.126400 4.586146 1.782987 1.794318 0.000000 4.466333 4.340589 2.622648 5.078468 2.823033 3.261075 4.051628 2.185913 4.416905 4.209964 1.102159 4.753513 4.696162 3.103708 2.525587 5.272163 3.956405 3.994546 5.313600 0.000000 4.668749 5.006025 3.846055 5.925822 2.808085 3.856115 3.429716 2.198079 4.897471 2.996404 1.103373 4.296663 4.049173 2.562117 3.106859 5.508806 2.467392 2.854177 4.026140 1.787178 0.000000 5.899218 5.072439 3.975146 6.488698 3.481872 4.314197 4.428717 2.182062 5.679364 4.396019 1.106303 5.392159 4.742406 2.516279 2.517407 6.344090 3.723980 4.508640 5.407688 1.790348 1.792012 0.000000 1.0769139 0.7375554 0.5906870 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4040 LenP2D= 13707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.54D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1048.56661315863 -1048.61337182975 -0.046758671117 -1048.78103617611 -0.167664346359 -1048.78561230693 -0.004576130822 -1048.79094084165 -0.005328534717 -1048.79100733228 -0.000066490633 -1048.79101986116 -0.000012528877 -1048.79090072544 0.000119135714 -1048.79090098284 -0.000000257394 -1048.79090098764 -0.000000004800 -1048.79090106330 -0.000000075661 -1048.79090106485 -0.000000001550 -1048.79090106498 -0.000000000137 -1048.79090106498 0.000000000005 -1048.79090106500 -0.000000000020 -1048.79090106 15 1.045888624078e+03 -4.157385727586e+03 1.223965684530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22568170e+00 -8.23663932e-01 2.91910288e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 9 9 9 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001569055 -0.008257704 -0.032875227 0.003785910 0.013821883 0.068880418 0.025833618 0.031490945 -0.018348969 0.043410331 0.023780886 0.022541168 0.022520733 -0.002662854 0.002704574 -0.035873459 -0.037224369 -0.043826390 -0.000673599 -0.018834726 -0.005304656 -0.004783894 0.017442018 -0.012499502 -0.021281086 -0.023659764 0.007532570 -0.011074866 -0.007470432 0.000826062 -0.013469777 0.025142764 -0.002551311 0.007772993 -0.002705428 -0.001159846 -0.000957269 0.002077512 0.010707991 -0.000725843 -0.009658129 -0.000564262 -0.002733776 -0.000135387 0.010927391 -0.006684282 -0.005364896 0.000091606 -0.004965556 0.003043105 0.000242947 0.001257086 0.001576968 -0.005298134 -0.000828114 -0.005862671 0.002364059 0.002727894 0.002287666 -0.001708861 0.002901405 -0.001746392 -0.001677542 -0.007727503 0.002919002 -0.001004087 0.068880418 0.017318210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.82966032434 -1048.82970125459 -0.000040930247 -1048.82969968558 0.000001569008 -1048.82970201116 -0.000002325583 -1048.82970202952 -0.000000018357 -1048.82970204318 -0.000000013657 -1048.82970204381 -0.000000000638 -1048.82970204384 -0.000000000027 -1048.82970204386 -0.000000000015 -1048.82970204 9 1.044818807004e+03 -4.110929933738e+03 1.201646518453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -100.720413 -24.294743 -24.284178 -24.249645 -14.042305 -10.100712 -10.065140 -9.959331 -9.946833 -9.905150 -9.892661 -9.199236 -7.025372 -7.011396 -7.010721 -1.135711 -1.117809 -1.052023 -0.892202 -0.799092 -0.716830 -0.713254 -0.664325 -0.603962 -0.586504 -0.542722 -0.508974 -0.495446 -0.480673 -0.463541 -0.437553 -0.431775 -0.421765 -0.394277 -0.380895 -0.362854 -0.358788 -0.358036 -0.343827 -0.336771 -0.333773 -0.331129 -0.325356 -0.314817 -0.313078 -0.310734 -0.289411 -0.281456 -0.220431 -0.063268 -0.013241 0.033544 0.050646 0.068302 0.074740 0.082641 0.092444 0.107356 0.130037 0.132724 0.137664 0.144701 0.150431 0.163141 0.171200 0.177318 0.187997 0.194463 0.200166 0.228255 0.249994 0.256230 0.270741 0.281970 0.293602 0.302749 0.317322 0.331405 0.333974 0.355058 0.363852 0.373670 0.395205 0.424508 0.433591 0.447751 0.491930 0.505804 0.578246 0.606595 0.683508 0.690828 0.705772 0.728427 0.758084 0.795883 0.830657 0.862070 0.877637 0.882428 0.899017 0.913604 0.940360 0.965598 0.979205 0.990240 1.028778 1.036948 1.047110 1.070222 1.088917 1.091844 1.095899 1.125471 1.143882 1.162708 1.193916 1.210204 1.237553 1.293427 1.364628 1.490291 1.828158 1.879493 2.102552 5.880719 5.894852 5.903330 8.652089 22.314199 22.469295 22.503970 22.520826 22.611076 22.633683 31.500981 52.933281 52.950431 53.054870 217.528664 137.016972 37.167783 37.167010 37.168422 22.046666 15.964076 15.959689 15.959463 15.959226 15.956858 15.956982 21.398084 20.478808 20.497282 20.498104 3.418951 3.668128 3.829157 2.013402 2.664651 1.731701 1.687350 1.972251 1.758413 1.542295 1.952992 1.426366 2.270061 2.036627 2.337264 1.911842 1.401148 1.737481 1.162277 1.583973 2.793598 1.220275 1.534015 2.593707 2.449551 2.360196 2.216727 1.840555 2.333130 2.808988 1.944885 2.484750 2.445856 2.081417 2.944522 2.972844 2.555130 2.729725 1.540410 1.274386 1.292218 1.736633 1.430292 1.500675 1.384686 1.213873 1.765572 1.105801 1.294140 1.172830 1.215341 1.311759 1.211693 1.445798 1.467295 1.727969 1.558343 1.742001 1.739819 1.649292 1.570062 1.527353 2.043011 1.652948 1.893286 2.176444 2.353554 2.721170 2.801529 2.187806 1.820170 1.993393 1.829357 2.930296 2.569033 3.140806 2.701042 2.766163 2.644694 3.031855 2.960662 3.163645 3.065981 3.172919 3.174536 3.009997 3.254023 3.039893 3.217621 3.241044 2.972003 2.985784 2.933911 2.824261 3.012444 3.028568 2.966141 2.761908 2.851869 2.972928 2.829715 3.053763 2.900814 3.394247 2.912245 2.856489 4.044947 6.303731 6.309418 6.492828 16.521751 16.550523 16.523733 34.772831 57.404460 57.382635 57.406082 57.408580 57.380068 57.382078 80.073935 135.441852 135.438532 135.432014 561.740936 1.044818807004D+03 PT1509.200S 2017-07-10T21:13:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl F F F N C C C C C C H H H H H H H H H H H 0.071954 -0.147635 -0.136584 -0.120793 -0.131533 0.424433 -0.355480 -0.347341 -0.387710 -0.729764 -0.704438 0.213281 0.225743 0.240914 0.219651 0.280700 0.230934 0.241119 0.226148 0.240648 0.236142 0.209609 0.00000 -10.10071 -10.06514 -9.95933 -9.94683 -9.90515 -9.89266 -9.19924 -7.02537 -7.01140 -7.01072 -1.13571 -1.11781 -1.05202 -0.89220 -0.79909 -0.71683 -0.71325 -0.66432 -0.60396 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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 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 -100.72041 -24.29474 -24.28418 -24.24965 -14.04230 -10.10071 -10.06514 -9.95933 -9.94683 -9.90515 -9.89266 -9.19924 -7.02537 -7.01140 -7.01072 -1.13571 -1.11781 -1.05202 -0.89220 -0.79909 -0.71683 -0.71325 -0.66432 -0.60396 -0.58650 -0.54272 -0.50897 -0.49545 -0.48067 -0.46354 -0.43755 -0.43177 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6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74386 1.22399 0.97450 1.01154 1.09261 0.91353 1.80242 1.80108 1.78343 0.22731 0.22748 0.22913 0.91881 0.90145 0.67427 0.96792 0.93329 0.56881 1.13105 0.86128 1.02633 0.92353 1.39725 1.38445 1.11031 0.49464 0.51430 0.38567 1.13102 0.86126 1.02836 0.91899 1.39583 1.15305 1.36032 0.47545 0.36696 0.47953 1.13103 0.86127 1.02954 0.92180 1.12247 1.37954 1.40158 0.34688 0.46108 0.47928 1.15914 0.83115 0.81373 0.69529 0.91699 0.93920 1.23489 0.00375 0.07943 0.43861 1.17476 0.81397 0.79599 0.31216 0.88891 0.74924 0.71646 0.04534 0.05074 0.07707 1.17434 0.81428 0.73476 0.63189 0.91257 0.78405 0.92774 0.14878 0.08258 0.15850 1.17434 0.81427 0.73628 0.62590 0.87044 0.83688 0.91880 0.12656 0.09962 0.12271 1.17465 0.81390 0.75530 0.74228 0.71831 0.92902 0.80267 0.08979 0.16173 0.10734 1.17424 0.81436 0.72651 0.68239 0.89765 0.92032 0.89323 0.17584 0.20512 0.16618 1.17425 0.81437 0.72680 0.68352 0.93013 0.91086 0.86860 0.22892 0.18814 0.13208 0.51807 0.26421 0.51331 0.25196 0.51570 0.27225 0.51302 0.23138 0.50871 0.20711 0.51191 0.26605 0.50768 0.25366 0.50835 0.27245 0.50865 0.24265 0.51187 0.26331 0.50877 0.27881 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl F F F N C C C C C C H H H H H H H H H H H 0.004572 -0.228811 -0.170766 -0.134477 -0.112183 0.375350 -0.369502 -0.325803 -0.294985 -0.655845 -0.657667 0.217717 0.234728 0.212052 0.255592 0.284176 0.222044 0.238661 0.219203 0.248701 0.224829 0.212415 0.00000 -1.76242779e+00 -8.69901188e-01 -1.38512118e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4796 -2.2111 -0.0352 4.9957 -73.9674 -68.4743 -76.6803 -2.6913 -1.3092 -3.2844 -0.9267 4.5664 -3.6396 -2.6913 -1.3092 -3.2844 -30.7695 36.0965 5.2197 -7.6653 12.4158 7.2496 -6.6878 10.2894 10.4915 -5.1760 -1340.1047 -751.0755 -516.6636 85.2339 -23.3798 80.1978 -82.2676 -29.0360 -74.2097 -330.7869 -305.7438 -209.2473 -31.3159 -2.0675 26.3818 0 -1048.829702 6.47E-9 1.557E-4 -0.6890099,3.3949953,-2.7059854,-2.0009363,-0.9733824,-2.4418698 C01 [X(C6H11Cl1F3N1)] -1.7624278 -0.8699012 -0.0138512 @ 0.000023410 -0.000032593 -0.000086481 0.000070208 0.000019760 0.000374874 -0.000206811 -0.000369938 0.000232704 -0.000013670 0.000001150 0.000030912 0.000316357 0.000094532 0.000051383 -0.000107634 0.000293686 -0.000741839 -0.000203050 -0.000354710 -0.000086428 -0.000126178 0.000348851 -0.000131202 -0.000069982 0.000010214 0.000202563 -0.000042259 -0.000086000 -0.000032277 0.000002992 0.000072001 -0.000041100 0.000036703 0.000067020 0.000066067 0.000022797 0.000013955 -0.000023347 0.000027697 -0.000024340 0.000037240 -0.000009394 -0.000031639 0.000058111 0.000054002 0.000045382 -0.000030342 0.000055789 0.000028339 0.000021445 0.000003688 -0.000000286 0.000038197 0.000050102 0.000063728 -0.000001166 0.000044402 -0.000087452 0.000013494 0.000047572 0.000014354 0.000016035 0.000023260 -0.000086014 0.000031157 178.51910959999992 AuxInfo=1/0/N:10,11,7,8,9,6,1,4,2,3,5/E:(1,2)(3,4)(9,10)/rA:22ClFFFNCCCCCCHHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s1s4s6;s7;s8;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000136184 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11ClF3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.51910959999992 0 1 AuxInfo=1/0/N:10,11,7,8,9,6,1,4,2,3,5/E:(1,2)(3,4)(9,10)/rA:22ClFFFNCCCCCCHHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s1s4s6;s7;s8;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25177.inp" -scrdir="/scratch/" chk=000136184-Freq.chk nprocshared=8 mem=21GB #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 000136184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 19 19 19 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 0 0 0 0 0 0 1 1 1 1 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 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| 0.000859 0.000196 0.082018 0.026256 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.792004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.6348887892 140 320 140 49 49 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 22 22 22 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 0 0 178.51910959999992 AuxInfo=1/0/N:10,11,7,8,9,6,1,4,2,3,5/E:(1,2)(3,4)(9,10)/rA:22ClFFFNCCCCCCHHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s1s4s6;s7;s8;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.115699 0.000000 3.346715 2.291436 0.000000 2.676766 2.765966 2.669321 0.000000 3.223858 2.427282 2.316959 3.697227 0.000000 2.838625 1.526374 1.432822 2.416439 1.384046 0.000000 3.458970 3.261309 3.710682 4.396179 1.486278 2.498623 0.000000 4.529437 3.106377 2.729761 4.843402 1.495007 2.453791 2.543455 0.000000 1.872762 2.381131 2.435321 1.416918 2.532420 1.550001 3.023210 3.883660 0.000000 3.921991 4.716359 4.674239 5.550312 2.520001 3.718850 1.539820 3.138796 4.154283 0.000000 4.798273 4.362137 3.166018 5.538811 2.536914 3.390677 3.543014 1.541037 4.661610 3.571655 0.000000 2.919095 3.320992 3.934055 3.899558 2.123606 2.596309 1.103013 3.467319 2.511706 2.157425 4.428466 0.000000 4.469823 3.336316 4.310475 5.007848 2.129004 3.063203 1.110679 2.790579 3.724424 2.186616 4.040190 1.778362 0.000000 5.249306 3.672816 3.777129 5.671633 2.106407 3.257805 2.534527 1.106286 4.598861 2.959848 2.189272 3.595199 2.413568 0.000000 5.049610 2.721433 2.522532 4.776093 2.125592 2.528720 3.323790 1.104696 4.076809 4.169688 2.181461 4.123239 3.395984 1.774909 0.000000 2.433702 2.594213 3.385250 2.046101 2.935962 2.217681 2.935300 4.364743 1.098628 4.164399 5.343443 2.143469 3.446974 4.867081 4.594112 0.000000 4.769964 5.106811 4.943647 6.263093 2.824511 4.177080 2.203127 2.876519 4.916492 1.104207 3.110010 3.092860 2.554428 2.470480 3.946585 5.034727 0.000000 3.323062 5.048863 4.567494 5.364807 2.784255 3.799134 2.186159 3.509969 4.027049 1.103273 3.581030 2.512309 3.104751 3.621254 4.552477 4.208125 1.791749 0.000000 4.522163 5.431078 5.656526 6.216982 3.463569 4.572698 2.176371 4.137008 4.800584 1.105354 4.644890 2.473238 2.510630 3.793714 5.126400 4.586146 1.782988 1.794318 0.000000 4.466332 4.340589 2.622649 5.078467 2.823033 3.261075 4.051629 2.185913 4.416905 4.209965 1.102160 4.753512 4.696162 3.103709 2.525587 5.272163 3.956405 3.994547 5.313601 0.000000 4.668749 5.006025 3.846056 5.925823 2.808085 3.856116 3.429717 2.198080 4.897472 2.996404 1.103373 4.296663 4.049173 2.562118 3.106859 5.508806 2.467391 2.854177 4.026140 1.787179 0.000000 5.899218 5.072439 3.975147 6.488699 3.481872 4.314198 4.428717 2.182062 5.679364 4.396020 1.106303 5.392159 4.742406 2.516279 2.517406 6.344089 3.723979 4.508641 5.407688 1.790349 1.792013 0.000000 C6H11ClF3N 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 0 0 178.51910959999992 AuxInfo=1/0/N:10,11,7,8,9,6,1,4,2,3,5/E:(1,2)(3,4)(9,10)/rA:22ClFFFNCCCCCCHHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s1s4s6;s7;s8;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0769139 0.7375553 0.5906870 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= 4278 NPrTT= 21173 LenC2= 4040 LenP2D= 13707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.54D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1048.60244091486 -1048.61198863043 -0.009547715575 -1048.80710276312 -0.195114132681 -1048.81972449428 -0.012621731160 -1048.82877240040 -0.009047906124 -1048.82964230959 -0.000869909186 -1048.82968047293 -0.000038163347 -1048.82968638231 -0.000005909379 -1048.82969672183 -0.000010339519 -1048.82969694779 -0.000000225963 -1048.82969695790 -0.000000010102 -1048.82969704574 -0.000000087846 -1048.82969705382 -0.000000008082 -1048.82969705403 -0.000000000207 -1048.82969705402 0.000000000012 -1048.82969705403 -0.000000000013 -1048.82969705 16 1.044818736581e+03 -4.110929685304e+03 1.201646362880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 2818572288 MDV= 2769779318 LenX= 2769779318 LenY= 2769759277 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.46D-15 1.45D-09 XBig12= 8.60D+01 3.19D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.46D-15 1.45D-09 XBig12= 1.65D+01 7.67D-01. 66 vectors produced by pass 2 Test12= 6.46D-15 1.45D-09 XBig12= 1.05D-01 7.37D-02. 66 vectors produced by pass 3 Test12= 6.46D-15 1.45D-09 XBig12= 5.08D-05 1.02D-03. 37 vectors produced by pass 4 Test12= 6.46D-15 1.45D-09 XBig12= 3.86D-09 5.79D-06. 3 vectors produced by pass 5 Test12= 6.46D-15 1.45D-09 XBig12= 5.49D-13 9.07D-08. 2 vectors produced by pass 6 Test12= 6.46D-15 1.45D-09 XBig12= 1.59D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 306 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.458 -3.973 85.797 -2.070 3.391 75.444 126.780 -13.872 143.194 -2.963 16.798 126.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532.800S 2017-07-10T21:14:17.000+02:00 -100.72042 -24.29475 -24.28417 -24.24966 -14.04230 -10.10071 -10.06514 -9.95932 -9.94684 -9.90514 -9.89267 -9.19924 -7.02538 -7.01140 -7.01073 -1.13572 -1.11781 -1.05203 -0.89220 -0.79909 -0.71682 -0.71326 -0.66433 -0.60395 -0.58651 -0.54272 -0.50897 -0.49545 -0.48067 -0.46354 -0.43755 -0.43177 -0.42176 -0.39428 -0.38088 -0.36285 -0.35879 -0.35803 -0.34382 -0.33678 -0.33377 -0.33113 -0.32536 -0.31482 -0.31309 -0.31074 -0.28942 -0.28146 -0.22042 -0.06327 -0.01325 0.03355 0.05065 0.06831 0.07475 0.08265 0.09245 0.10735 0.13005 0.13272 0.13766 0.14471 0.15044 0.16314 0.17121 0.17732 0.18800 0.19445 0.20017 0.22826 0.24999 0.25622 0.27081 0.28198 0.29361 0.30276 0.31734 0.33140 0.33399 0.35506 0.36383 0.37366 0.39522 0.42451 0.43360 0.44777 0.49196 0.50584 0.57827 0.60663 0.68349 0.69079 0.70569 0.72845 0.75809 0.79589 0.83065 0.86208 0.87764 0.88242 0.89901 0.91361 0.94036 0.96561 0.97922 0.99023 1.02880 1.03695 1.04712 1.07022 1.08892 1.09181 1.09590 1.12547 1.14390 1.16271 1.19392 1.21022 1.23757 1.29347 1.36463 1.49032 1.82815 1.87952 2.10255 5.88071 5.89483 5.90332 8.65207 22.31419 22.46929 22.50397 22.52083 22.61109 22.63368 31.50099 52.93327 52.95043 53.05487 217.52865 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 21 22 Cl F F F N C C C C C C H H H H H H H H H H H 0.004556 -0.228800 -0.170816 -0.134472 -0.112134 0.375340 -0.369585 -0.325722 -0.294904 -0.655691 -0.657797 0.217711 0.234702 0.212018 0.255589 0.284184 0.221984 0.238634 0.219172 0.248707 0.224868 0.212455 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl F F F N C C C C C C 0.004556 -0.228800 -0.170816 -0.134472 -0.112134 0.375340 0.082828 0.141885 -0.010720 0.024100 0.028232 0.00000 -1.51728346e+00 1.06719356e+00 -6.48539485e-01 8.64576945e+01 -3.97310889e+00 8.57971421e+01 -2.06964855e+00 3.39057496e+00 7.54438736e+01 -17.4964 -9.1377 -4.2504 -0.0015 -0.0009 0.0014 38.4372 55.4683 73.4813 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 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|A|A|A|A|A|A 38.2283 55.2673 73.4146 99.8508 124.8185 161.5592 186.7165 217.1124 244.9662 271.8516 293.5722 307.9032 319.0592 357.6276 362.4481 414.4500 484.1943 515.3722 609.3744 700.6083 735.8041 771.8330 782.8607 792.0985 870.8729 931.2779 1007.9039 1029.5711 1076.9190 1088.2477 1104.3233 1113.4894 1146.0342 1212.1127 1227.8030 1276.3171 1292.0353 1318.4334 1349.2742 1368.8155 1387.5324 1393.0266 1431.5814 1463.0750 1467.0324 1474.3964 1484.3685 1489.5242 1495.5008 2959.2711 2991.2069 2992.0222 3000.9787 3058.2718 3065.1736 3086.4719 3089.7738 3103.3868 3111.5465 3119.3718 4.4363 4.4139 6.0192 2.7128 2.8808 4.4417 1.3862 2.3234 1.4404 10.0837 4.8675 2.7437 4.9923 5.1113 2.9614 7.1438 6.2312 5.3492 3.9430 6.3734 4.9760 1.2027 1.2842 6.9014 2.8634 2.0703 6.2683 2.4036 2.3091 1.9290 3.7314 1.7344 2.2369 1.2206 2.8655 1.4372 1.2833 1.2553 1.2396 1.2931 1.2179 1.2175 2.5143 1.0538 1.0529 1.0741 1.0561 1.0731 1.1084 1.0695 1.0370 1.0363 1.0609 1.1023 1.0928 1.0982 1.0976 1.1015 1.1013 1.0880 0.0038 0.0079 0.0191 0.0159 0.0264 0.0683 0.0285 0.0645 0.0509 0.4391 0.2472 0.1533 0.2994 0.3852 0.2292 0.7230 0.8607 0.8371 0.8627 1.8432 1.5873 0.4221 0.4637 2.5512 1.2795 1.0579 3.7518 1.5011 1.5778 1.3459 2.6811 1.2670 1.7310 1.0566 2.5451 1.3794 1.2622 1.2856 1.3296 1.4275 1.3815 1.3920 3.0360 1.3291 1.3351 1.3757 1.3710 1.4027 1.4605 5.5185 5.4664 5.4657 5.6292 6.0744 6.0493 6.1638 6.1737 6.2504 6.2823 6.2376 0.6642 0.2498 0.6839 0.6522 2.4347 1.4764 3.6319 2.7707 0.1905 2.2395 1.1957 2.3655 10.4865 0.9178 2.3421 2.1375 2.6807 12.5174 25.4109 69.4363 76.6756 19.3697 17.7123 163.4791 35.6938 5.8436 78.9804 20.3091 12.4257 25.7233 112.5555 20.4580 7.6740 18.6220 82.9939 50.0525 34.2018 4.2885 9.0228 4.9141 14.7924 28.7405 175.2921 1.4998 4.3685 1.1219 11.6707 15.6262 32.4622 45.1819 14.1573 29.4897 28.9252 4.3286 10.8192 71.5544 13.8013 30.9992 27.2806 9.4419 17 9 9 9 7 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