Gaussian 09 GINC-KIMIK2133 CBGUSER 000033018 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.96866999999992 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ICCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29027.inp" -scrdir="/scratch/" chk=000033018.chk nprocshared=8 mem=31GB #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 000033018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 5 0 0 0 0 0 0 1 1 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 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 8 5 9 10 6 11 12 7 13 14 15 16 17 18 19 20 2.1954 1.5407 1.5365 1.0978 1.5333 1.0983 1.0972 1.5224 1.0961 1.0977 1.5221 1.0951 1.0939 1.0946 1.0941 1.0947 1.0946 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 9 2 2 2 6 6 11 3 3 3 7 7 13 4 4 4 15 15 16 5 5 5 18 18 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 8 4 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 110.1017 108.802 105.7034 115.8546 107.6177 108.2642 115.7899 108.975 108.5811 108.5438 108.8763 105.5968 112.9835 111.1157 109.302 109.327 107.7538 106.0712 111.1659 110.3096 111.2238 108.2749 108.3481 107.3865 111.0764 111.4539 110.0457 108.5386 108.0105 107.5851 110.2505 110.9812 111.0326 108.0861 108.0373 108.3463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 -65.5508 57.1091 171.6624 58.4174 -178.9227 -64.3694 179.7017 -57.6384 56.915 -174.216 62.4741 -54.2494 61.143 -62.1669 -178.8904 -59.7945 176.8956 60.1721 -176.0947 -55.9721 63.0755 61.018 -178.8595 -59.8118 -53.4638 66.6588 -174.2936 54.9463 -66.2222 174.5071 179.2404 58.0718 -61.1988 -65.9044 172.9271 53.6565 179.9171 -60.3553 60.2174 58.596 178.3236 -61.1037 -57.5758 62.1518 -177.2755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2278 NPrTT= 10756 LenC2= 2253 LenP2D= 8227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 97 RedAO= T EigKep= 3.47D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00303 0.00385 0.00462 0.00554 0.02897 0.03370 0.03616 0.03653 0.04652 0.04779 0.04876 0.04918 0.05480 0.05534 0.05586 0.05688 0.08119 0.08199 0.08862 0.10141 0.10750 0.12045 0.12175 0.12656 0.15974 0.15987 0.16001 0.16003 0.16030 0.16449 0.17915 0.21752 0.22047 0.22613 0.23477 0.27869 0.29106 0.29520 0.30224 0.33298 0.33886 0.33935 0.34018 0.34047 0.34167 0.34260 0.34263 0.34279 0.34287 0.34304 0.34336 0.34467 0.35371 RFO step: Lambda=-1.61955792D-07. 1 2 3 0.00251351 0.00000512 0.00000000 0.00000549 0.00000284 0.00000284 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 4.29699 2.90910 2.91091 2.08723 2.91776 2.09131 2.10285 2.93015 2.08795 2.08858 2.91792 2.09365 2.09211 2.09022 2.08737 2.08777 2.08819 2.09038 2.09153 1.91155 1.89032 1.74757 2.03658 1.92309 1.93216 2.03216 1.90261 1.85940 1.91110 1.89988 1.84965 1.95184 1.91936 1.90191 1.91966 1.90761 1.86111 1.95248 1.91927 1.90396 1.90910 1.91512 1.86169 1.94422 1.95225 1.91863 1.88598 1.88011 1.88000 1.94192 1.93591 1.94258 1.88040 1.88084 1.87944 -1.23053 0.94136 2.93022 0.92413 3.09602 -1.19831 -3.13673 -0.96484 1.02401 -3.05431 1.09074 -0.94346 1.06333 -1.07481 -3.10900 -1.15454 2.99051 0.95631 3.09473 -1.06340 0.97263 0.92719 3.05224 -1.19491 -1.08752 1.03753 3.07356 0.97411 -1.13871 3.05679 3.11207 0.99925 -1.08844 -1.13343 3.03693 0.94925 3.13699 -1.05322 1.03898 1.00611 3.09908 -1.09191 -1.03053 1.06244 -3.12855 -0.00002 0.00008 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00003 -0.00002 0.00004 0.00000 -0.00006 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00010 0.00009 -0.00009 -0.00003 0.00003 -0.00004 -0.00013 0.00002 -0.00006 -0.00005 0.00010 -0.00007 -0.00014 -0.00008 -0.00006 -0.00008 -0.00006 -0.00009 -0.00008 0.00022 0.00011 0.00035 -0.00012 -0.00019 -0.00032 0.00012 0.00003 0.00015 0.00005 -0.00027 -0.00010 0.00011 0.00006 -0.00002 -0.00003 -0.00002 -0.00011 0.00010 -0.00009 0.00010 -0.00007 -0.00006 0.00001 0.00003 0.00006 0.00006 -0.00001 -0.00004 -0.00010 0.00004 0.00006 0.00007 -0.00007 -0.00009 -0.00002 -0.00116 -0.00098 -0.00100 -0.00092 -0.00074 -0.00076 -0.00159 -0.00141 -0.00143 0.00038 0.00030 0.00041 0.00008 0.00000 0.00011 0.00069 0.00061 0.00072 0.00051 0.00043 0.00045 0.00034 0.00025 0.00028 0.00058 0.00050 0.00052 0.00008 0.00004 0.00009 0.00021 0.00017 0.00022 0.00005 0.00001 0.00005 -0.00051 -0.00054 -0.00047 -0.00042 -0.00044 -0.00038 -0.00036 -0.00038 -0.00032 -0.00043 0.00005 -0.00009 0.00006 0.00007 0.00006 0.00003 0.00010 0.00002 0.00007 -0.00002 0.00007 -0.00002 0.00004 0.00008 0.00008 0.00011 0.00005 0.00009 -0.00010 0.00032 0.00037 0.00007 -0.00027 -0.00034 -0.00005 -0.00005 0.00051 -0.00004 -0.00029 -0.00006 -0.00025 0.00020 0.00050 -0.00018 -0.00012 -0.00013 -0.00017 -0.00001 0.00017 0.00001 -0.00027 0.00029 -0.00005 -0.00002 -0.00002 0.00002 0.00011 -0.00003 -0.00022 0.00008 0.00001 0.00009 -0.00004 0.00009 0.00028 0.00015 0.00031 0.00069 0.00056 0.00071 0.00003 -0.00010 0.00006 -0.00278 -0.00252 -0.00276 -0.00298 -0.00271 -0.00296 -0.00235 -0.00209 -0.00233 -0.00215 -0.00226 -0.00182 -0.00201 -0.00212 -0.00168 -0.00175 -0.00186 -0.00142 0.00151 0.00154 0.00161 0.00147 0.00149 0.00156 0.00113 0.00116 0.00123 -0.00363 -0.00361 -0.00344 -0.00351 -0.00349 -0.00332 -0.00372 -0.00370 -0.00352 -0.00053 0.00014 -0.00018 0.00003 0.00011 0.00002 -0.00010 0.00012 -0.00004 0.00003 0.00007 0.00000 -0.00015 -0.00004 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00012 0.00043 0.00071 -0.00004 -0.00044 -0.00064 0.00007 -0.00002 0.00066 0.00001 -0.00057 -0.00017 -0.00014 0.00026 0.00048 -0.00021 -0.00014 -0.00024 -0.00006 -0.00010 0.00027 -0.00006 -0.00033 0.00031 -0.00002 0.00004 0.00004 0.00001 0.00007 -0.00013 -0.00018 0.00014 0.00008 0.00002 -0.00013 0.00007 -0.00088 -0.00083 -0.00070 -0.00023 -0.00018 -0.00004 -0.00156 -0.00151 -0.00138 -0.00241 -0.00222 -0.00236 -0.00290 -0.00271 -0.00285 -0.00166 -0.00148 -0.00161 -0.00164 -0.00184 -0.00136 -0.00168 -0.00187 -0.00140 -0.00117 -0.00136 -0.00089 0.00159 0.00158 0.00169 0.00168 0.00166 0.00178 0.00118 0.00116 0.00128 -0.00415 -0.00415 -0.00391 -0.00393 -0.00394 -0.00370 -0.00408 -0.00408 -0.00384 4.29646 2.90924 2.91073 2.08726 2.91786 2.09133 2.10275 2.93027 2.08790 2.08861 2.91800 2.09364 2.09196 2.09017 2.08739 2.08777 2.08823 2.09034 2.09154 1.91167 1.89075 1.74829 2.03654 1.92266 1.93152 2.03223 1.90259 1.86006 1.91111 1.89932 1.84948 1.95170 1.91962 1.90238 1.91945 1.90747 1.86087 1.95241 1.91917 1.90423 1.90904 1.91479 1.86200 1.94420 1.95228 1.91867 1.88598 1.88018 1.87986 1.94174 1.93605 1.94266 1.88042 1.88071 1.87951 -1.23141 0.94052 2.92952 0.92390 3.09584 -1.19835 -3.13829 -0.96636 1.02264 -3.05672 1.08851 -0.94582 1.06043 -1.07752 -3.11185 -1.15620 2.98903 0.95470 3.09309 -1.06524 0.97127 0.92551 3.05037 -1.19631 -1.08869 1.03617 3.07267 0.97570 -1.13714 3.05848 3.11375 1.00091 -1.08666 -1.13225 3.03810 0.95053 3.13284 -1.05737 1.03506 1.00217 3.09514 -1.09561 -1.03461 1.05836 -3.13239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000020 0.009771 0.002514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.250226e-07 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 8 5 9 10 6 11 12 7 13 14 15 16 17 18 19 20 2.2739 1.5394 1.5404 1.1045 1.544 1.1067 1.1128 1.5506 1.1049 1.1052 1.5441 1.1079 1.1071 1.1061 1.1046 1.1048 1.105 1.1062 1.1068 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 1 3 3 4 2 2 2 5 5 9 2 2 2 6 6 11 3 3 3 7 7 13 4 4 4 15 15 16 5 5 5 18 18 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 8 4 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 109.5236 108.3072 100.1286 116.6877 110.185 110.7047 116.4343 109.0114 106.5359 109.4979 108.8554 105.9772 111.8321 109.9711 108.9712 109.9886 109.298 106.634 111.8686 109.9661 109.0889 109.3835 109.7286 106.6671 111.3957 111.8556 109.9296 108.0586 107.7221 107.7158 111.2639 110.9194 111.3016 107.7391 107.764 107.684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -70.5042 53.9358 167.889 52.9489 177.3888 -68.658 -179.7214 -55.2815 58.6717 -174.9992 62.4945 -54.0562 60.9243 -61.582 -178.1327 -66.1502 171.3435 54.7928 177.3151 -60.9285 55.7275 53.1242 174.8805 -68.4634 -62.3102 59.4461 176.1022 55.8122 -65.2435 175.1409 178.3085 57.2528 -62.3627 -64.941 174.0033 54.3878 179.7363 -60.3451 59.529 57.6456 177.5642 -62.5617 -59.0452 60.8733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.96866999999992 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ICCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.195373 0.000000 3.085196 1.540707 0.000000 3.058576 1.536509 2.607557 0.000000 3.546198 2.603881 1.533257 3.178091 0.000000 4.487345 2.550542 3.141156 1.522390 3.793237 0.000000 4.909034 3.930448 2.520547 4.554735 1.522145 4.854524 0.000000 2.707286 1.097786 2.145401 2.150175 3.513021 2.776066 4.664863 0.000000 3.168344 2.163419 1.098272 3.529329 2.151316 4.117004 2.753556 2.446088 0.000000 4.070653 2.157543 1.097213 2.881839 2.154831 2.842426 2.698352 2.434804 1.748734 0.000000 3.219395 2.185370 2.901914 1.096128 2.904613 2.150287 4.308097 3.072256 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1S 2S 19 H 1S 2S 20 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.03563 0.94946 1.05447 0.76578 1.01930 0.84760 0.39333 0.79375 0.05257 0.02641 0.04435 1.17454 0.81404 0.72172 0.77578 0.90610 0.72100 0.90687 0.14074 0.14915 0.24594 1.17429 0.81422 0.72630 0.60905 0.85047 0.92361 0.89409 0.03391 0.18430 0.13353 1.17427 0.81425 0.72723 0.59189 0.91887 0.85526 0.89988 0.15888 0.02545 0.15562 1.17424 0.81429 0.72610 0.58850 0.86475 0.93144 0.88363 0.04823 0.19856 0.12405 1.17421 0.81436 0.72689 0.67425 0.92959 0.87508 0.92205 0.23392 0.13250 0.22002 1.17422 0.81434 0.72636 0.67484 0.88304 0.91832 0.92174 0.13934 0.21254 0.22446 0.51619 0.19898 0.51568 0.24940 0.51626 0.26984 0.51678 0.24831 0.51618 0.25331 0.52069 0.26966 0.51670 0.25576 0.51465 0.26884 0.51633 0.25877 0.51374 0.25759 0.51544 0.26264 0.51521 0.27020 0.51572 0.27742 0.3823 2.4515 -0.4465 2.5210 -60.5358 -64.3850 -59.9725 -3.2343 0.4232 -0.1144 1.0953 -2.7539 1.6586 -3.2343 0.4232 -0.1144 35.8985 99.3358 -10.6354 16.5239 37.0989 -2.4169 12.6961 34.0972 1.7629 0.2391 -1012.3821 -1048.2049 -185.3088 -119.8453 13.2071 -98.5928 1.4174 13.9012 23.6109 -354.0198 -192.3496 -211.4863 10.0529 -5.9891 -37.6699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.96866999999992 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ICCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.273868 0.000000 3.143246 1.539429 0.000000 3.121492 1.540387 2.621580 0.000000 3.667030 2.621079 1.544010 3.167168 0.000000 4.575920 2.559989 3.150658 1.550568 3.738474 0.000000 4.958108 3.970516 2.558176 4.626427 1.544099 4.928573 0.000000 2.696994 1.104516 2.182475 2.189933 3.557229 2.867806 4.739927 0.000000 3.181578 2.168989 1.106673 3.547283 2.179296 4.150539 2.745976 2.477317 0.000000 4.128604 2.140850 1.112780 2.907865 2.175496 2.852020 2.811462 2.463334 1.772271 0.000000 3.255075 2.180868 2.901453 1.104894 2.873252 2.190050 4.363283 3.097628 3.874863 3.348119 0.000000 3.152225 2.168239 3.545653 1.105231 4.172112 2.181401 5.666790 2.481877 4.331114 3.876957 1.772415 0.000000 4.171848 2.896433 2.186244 2.867325 1.107910 3.218608 2.178818 3.890336 3.096525 2.507130 2.363947 3.911071 0.000000 3.126295 2.843544 2.174322 3.415597 1.107097 4.350441 2.182663 3.846759 2.561094 3.087926 2.942823 4.251187 1.776714 0.000000 4.887153 2.799231 3.454446 2.208857 4.390476 1.106095 5.483439 2.664830 4.282380 2.978397 3.116676 2.572555 4.064367 5.051843 0.000000 5.000575 2.879622 2.892016 2.213497 3.247273 1.104586 4.198359 3.328410 3.930025 2.376045 2.539803 3.111484 2.640298 4.061962 1.789143 0.000000 5.301515 3.511848 4.181740 2.189223 4.559575 1.104801 5.755116 3.837543 5.212775 3.912314 2.543363 2.481994 3.851529 5.096403 1.785496 1.784206 0.000000 5.591720 4.808196 3.523499 5.269064 2.200662 5.593344 1.105021 5.678890 3.774911 3.817382 4.797558 6.296924 2.519666 2.533425 6.278900 4.827197 6.289364 0.000000 4.947766 4.262255 2.824330 5.209107 2.197183 5.646773 1.106179 4.900712 2.556396 3.198583 5.051598 6.181565 3.104654 2.540546 6.075456 5.010732 6.562236 1.785935 0.000000 5.668435 4.291208 2.823976 4.863855 2.202479 4.820000 1.106793 4.923604 3.081460 2.623031 4.740629 5.949839 2.552727 3.111307 5.268949 3.936638 5.643763 1.786714 1.786738 0.000000 1.6878308 0.8066544 0.5852473 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 97 97 97 97 97 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 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= 2278 NPrTT= 10756 LenC2= 2250 LenP2D= 8200. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 97 RedAO= T EigKep= 3.87D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 97 97 97 97 97 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -247.311454612786 -247.363215490818 -0.051760878032 -247.516556848078 -0.153341357260 -247.519334535231 -0.002777687153 -247.522464820906 -0.003130285675 -247.522517149376 -0.000052328470 -247.522519067175 -0.000001917798 -247.522519325826 -0.000000258652 -247.522519328120 -0.000000002294 -247.522519328304 -0.000000000184 -247.522519328324 -0.000000000020 -247.522519328329 -0.000000000005 -247.522519328 12 2.384400700330e+02 -1.156228437267e+03 3.761800690213e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12283775. IVT= 48175 IEndB= 48175 NGot= 4160749568 MDV= 4149403513 LenX= 4149403513 LenY= 4149393663 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= 4753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.50415395e-01 9.64488117e-01 -1.75673260e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002234069 -0.011583081 0.001257181 0.003641779 0.015272168 -0.003664063 -0.001103958 -0.008999595 0.007098443 -0.002725081 -0.005635750 0.004511618 -0.000295226 0.003499707 -0.002384094 0.002620839 0.005195244 -0.002119627 0.004207259 0.001065827 0.001195740 -0.004420937 -0.006060383 -0.003879603 0.001365410 -0.004119024 -0.004539807 -0.002268382 0.008199438 -0.002758993 0.003539196 -0.002411205 0.004958918 -0.004317521 -0.004702762 0.000531039 -0.004687494 0.003592258 0.006002756 -0.003740179 -0.007265433 0.002680674 -0.002694760 0.001978027 -0.006963308 0.005750400 0.004326359 -0.001351331 -0.003868085 0.003853173 0.003535935 0.005864416 0.000697391 0.004434703 0.003944570 -0.003697767 -0.005102256 0.001421823 0.006795409 -0.003443925 0.015272168 0.004855401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -247.526486473284 -247.526551978181 -0.000065504898 -247.526550742856 0.000001235325 -247.526552308967 -0.000001566110 -247.526552335544 -0.000000026577 -247.526552336531 -0.000000000987 -247.526552336570 -0.000000000039 -247.526552336571 -0.000000000001 -247.526552337 8 2.381106346281e+02 -1.149880501826e+03 3.731896084011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12283077. IVT= 48175 IEndB= 48175 NGot= 4160749568 MDV= 4149403513 LenX= 4149403513 LenY= 4149393663 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= 4753 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 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 -9.954263 -9.908391 -9.906564 -9.896701 -9.895052 -9.884955 -0.750456 -0.699713 -0.655753 -0.612747 -0.578919 -0.547048 -0.496646 -0.430794 -0.419534 -0.390517 -0.377414 -0.369868 -0.349415 -0.341930 -0.319079 -0.313792 -0.296113 -0.292563 -0.284737 -0.272364 -0.218208 -0.216616 -0.068562 0.033446 0.038794 0.046357 0.085067 0.095100 0.106220 0.111280 0.124427 0.133880 0.143926 0.155369 0.161341 0.167882 0.174604 0.179507 0.186067 0.191465 0.210499 0.215603 0.226016 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4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.03690 0.94839 1.04942 0.75585 1.02463 0.85537 0.41229 0.81645 0.05451 0.02493 0.04766 1.17462 0.81402 0.72809 0.76970 0.90579 0.68969 0.90178 0.13171 0.17742 0.22659 1.17431 0.81424 0.72597 0.61728 0.84952 0.91569 0.89018 0.03291 0.18353 0.13272 1.17430 0.81427 0.72641 0.61291 0.91564 0.84631 0.89427 0.15729 0.03276 0.14765 1.17429 0.81431 0.72468 0.60573 0.85512 0.92646 0.87519 0.04690 0.19065 0.12578 1.17425 0.81439 0.72513 0.69001 0.92376 0.86132 0.91694 0.23265 0.13469 0.22385 1.17426 0.81437 0.72442 0.69124 0.87017 0.91511 0.91520 0.13861 0.21977 0.22539 0.51286 0.19795 0.51150 0.25569 0.50974 0.27917 0.51283 0.25277 0.51250 0.25890 0.51549 0.28159 0.51099 0.26797 0.51003 0.27315 0.51206 0.26427 0.50963 0.26318 0.51093 0.26887 0.51053 0.27442 0.51070 0.28364 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I C C C C C C H H H H H H H H H H H H H -0.026400 -0.519409 -0.336361 -0.321823 -0.339099 -0.697000 -0.688541 0.289193 0.232810 0.211082 0.234399 0.228604 0.202926 0.221037 0.216822 0.223671 0.227189 0.220201 0.215047 0.205652 0.00000 1.47424021e-01 1.09446963e+00 -1.84830062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3747 2.7819 -0.4698 2.8460 -60.3678 -65.3319 -60.1155 -3.2984 0.3612 -0.1335 1.5706 -3.3935 1.8229 -3.2984 0.3612 -0.1335 35.7320 106.5123 -5.5397 16.7913 39.3591 -0.8523 12.1818 36.0739 2.7100 0.2747 -1022.0717 -1106.0613 -185.7871 -121.8238 9.1909 -105.7336 -11.6802 10.1653 8.3903 -366.1413 -194.9977 -222.4155 5.2188 -6.8687 -39.1825 0 -247.5265523 4.801E-9 3.929E-5 1.1677002,-2.5229757,1.3552754,-2.4523109,0.268575,-0.0992258 C01 [X(C6H13I1)] 0.147424 1.0944696 -0.1848301 @ 0.000018599 0.000017739 -0.000019619 -0.000027388 -0.000181386 0.000124202 -0.000031613 0.000066712 -0.000052657 0.000018477 -0.000050365 -0.000085724 -0.000023075 0.000009242 0.000047578 -0.000009836 0.000008882 -0.000020383 -0.000003966 -0.000029019 -0.000032487 -0.000001228 0.000072059 -0.000010207 0.000019053 -0.000000826 -0.000009498 0.000059683 0.000013213 0.000018386 -0.000030045 -0.000004726 0.000004784 -0.000029111 0.000012533 0.000004753 0.000001961 0.000018321 0.000009623 0.000023515 -0.000002542 -0.000030536 -0.000006413 -0.000006896 -0.000012238 0.000014547 0.000006387 -0.000005162 -0.000005149 0.000011154 0.000017048 -0.000001717 0.000032245 0.000043124 0.000013052 -0.000009898 0.000020202 0.000000655 0.000017173 -0.000011189 198.96866999999992 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ICCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000033018 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H13I)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.96866999999992 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ICCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29756.inp" -scrdir="/scratch/" chk=000033018-Freq.chk nprocshared=8 mem=31GB #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 000033018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 5 0 0 0 0 0 0 1 1 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 (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| 0.000734 0.000137 0.055510 0.019067 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.211337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 291.0536986714 97 215 97 28 28 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 0 198.96866999999992 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ICCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.273869 0.000000 3.143246 1.539429 0.000000 3.121492 1.540388 2.621580 0.000000 3.667030 2.621080 1.544010 3.167168 0.000000 4.575920 2.559989 3.150658 1.550568 3.738474 0.000000 4.958108 3.970516 2.558176 4.626427 1.544099 4.928573 0.000000 2.696994 1.104516 2.182476 2.189933 3.557230 2.867807 4.739927 0.000000 3.181578 2.168989 1.106673 3.547284 2.179296 4.150540 2.745976 2.477318 0.000000 4.128604 2.140850 1.112779 2.907866 2.175496 2.852020 2.811461 2.463335 1.772271 0.000000 3.255075 2.180868 2.901453 1.104893 2.873252 2.190050 4.363283 3.097628 3.874863 3.348120 0.000000 3.152224 2.168238 3.545652 1.105230 4.172111 2.181402 5.666789 2.481877 4.331114 3.876957 1.772415 0.000000 4.171847 2.896433 2.186244 2.867325 1.107909 3.218608 2.178818 3.890336 3.096525 2.507130 2.363947 3.911071 0.000000 3.126295 2.843544 2.174322 3.415598 1.107097 4.350442 2.182663 3.846760 2.561094 3.087926 2.942823 4.251187 1.776714 0.000000 4.887153 2.799230 3.454445 2.208857 4.390476 1.106095 5.483438 2.664830 4.282380 2.978398 3.116676 2.572555 4.064367 5.051843 0.000000 5.000575 2.879622 2.892016 2.213497 3.247273 1.104586 4.198358 3.328411 3.930026 2.376046 2.539803 3.111484 2.640298 4.061962 1.789144 0.000000 5.301515 3.511848 4.181741 2.189223 4.559575 1.104801 5.755116 3.837543 5.212776 3.912315 2.543363 2.481995 3.851529 5.096404 1.785497 1.784206 0.000000 5.591720 4.808195 3.523499 5.269064 2.200662 5.593344 1.105021 5.678890 3.774911 3.817382 4.797558 6.296923 2.519666 2.533425 6.278900 4.827197 6.289364 0.000000 4.947765 4.262255 2.824330 5.209107 2.197183 5.646773 1.106180 4.900712 2.556395 3.198582 5.051597 6.181565 3.104654 2.540545 6.075455 5.010732 6.562236 1.785936 0.000000 5.668434 4.291208 2.823976 4.863854 2.202478 4.819999 1.106792 4.923604 3.081459 2.623030 4.740628 5.949838 2.552727 3.111307 5.268948 3.936638 5.643763 1.786713 1.786738 0.000000 C6H13I 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 0 198.96866999999992 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ICCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 1.6878307 0.8066544 0.5852473 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= 2278 NPrTT= 10756 LenC2= 2250 LenP2D= 8200. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 97 RedAO= T EigKep= 3.87D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 97 97 97 97 97 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -247.332804011149 -247.378726356990 -0.045922345842 -247.519521123513 -0.140794766523 -247.522551787418 -0.003030663905 -247.526493496728 -0.003941709310 -247.526561829859 -0.000068333131 -247.526563888530 -0.000002058671 -247.526564264696 -0.000000376166 -247.526564268265 -0.000000003569 -247.526564268479 -0.000000000214 -247.526564268494 -0.000000000015 -247.526564268492 0.000000000002 -247.526564268 12 2.381104187730e+02 -1.149880199770e+03 3.731895180570e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12283241. IVT= 48339 IEndB= 48339 NGot= 4160749568 MDV= 4149403349 LenX= 4149403349 LenY= 4149393499 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= 4753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 4160749267 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12281113. 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= 4753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.07D-15 1.59D-09 XBig12= 1.53D+02 9.22D+00. AX will form 63 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.07D-15 1.59D-09 XBig12= 1.73D+01 1.05D+00. 60 vectors produced by pass 2 Test12= 3.07D-15 1.59D-09 XBig12= 2.34D-02 1.89D-02. 59 vectors produced by pass 3 Test12= 3.07D-15 1.59D-09 XBig12= 3.42D-06 2.51D-04. 19 vectors produced by pass 4 Test12= 3.07D-15 1.59D-09 XBig12= 8.27D-11 1.07D-06. 2 vectors produced by pass 5 Test12= 3.07D-15 1.59D-09 XBig12= 2.52D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.365 -12.876 85.943 -6.491 1.765 64.891 185.573 -36.421 126.255 -20.055 8.001 107.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT317.700S Tue May 2 23:41:37 2017 -9.95427 -9.90839 -9.90657 -9.89670 -9.89505 -9.88496 -0.75046 -0.69971 -0.65575 -0.61275 -0.57892 -0.54705 -0.49665 -0.43080 -0.41954 -0.39052 -0.37742 -0.36987 -0.34942 -0.34193 -0.31908 -0.31379 -0.29611 -0.29256 -0.28474 -0.27237 -0.21820 -0.21664 -0.06857 0.03344 0.03882 0.04636 0.08507 0.09510 0.10622 0.11128 0.12443 0.13388 0.14393 0.15537 0.16135 0.16788 0.17460 0.17951 0.18607 0.19147 0.21050 0.21560 0.22601 0.23136 0.27076 0.27388 0.27928 0.28850 0.30573 0.31168 0.31341 0.32718 0.36580 0.38076 0.41446 0.42876 0.44801 0.45176 0.46887 0.49928 0.52084 0.58693 0.73722 0.77895 0.80253 0.82573 0.88424 0.90771 0.94689 0.98239 0.98594 1.03429 1.04035 1.07282 1.07870 1.08260 1.11352 1.12110 1.13896 1.18760 1.20985 1.25200 1.33485 1.37686 12.84189 22.45053 22.54642 22.59378 22.63402 22.64223 22.66182 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 I C C C C C C H H H H H H H H H H H H H -0.026365 -0.519524 -0.336149 -0.322076 -0.339190 -0.696816 -0.688515 0.289226 0.232773 0.211033 0.234467 0.228655 0.202947 0.221054 0.216797 0.223641 0.227161 0.220191 0.215047 0.205641 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 I C C C C C C -0.026365 -0.230297 0.107657 0.141047 0.084811 -0.029217 -0.047636 0.00000 -1.02245200e+00 4.27375255e-01 1.59693710e-01 1.12364802e+02 -1.28763975e+01 8.59430693e+01 -6.49050498e+00 1.76489418e+00 6.48906505e+01 -14.1204 -0.0005 -0.0005 -0.0005 5.7013 8.6181 63.5203 89.7244 111.3832 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 63.3314 89.5564 111.3651 172.2493 180.1691 216.1384 240.2593 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