Gaussian 09 GINC-KIMIK2062 CBGUSER 000103004 EM64L-G09RevD.01 30-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 96.0856 0 1 AuxInfo=1/0/N:7,6,8,4,5,2,3,1/CRV:3.3,7.3/rA:24CCC3CCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s3;s1;s2;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22478.inp" -scrdir="/scratch/" chk=000103004.chk nprocshared=4 mem=3GB #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 000103004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 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 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 R22 R23 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 2 3 4 9 6 10 11 5 8 12 13 14 7 15 16 17 18 19 20 21 22 23 24 1.544 1.5243 1.5334 1.0989 1.5236 1.0959 1.098 1.5129 1.3441 1.0955 1.0952 1.0958 1.5226 1.0975 1.0961 1.0933 1.0949 1.0948 1.0951 1.0951 1.0947 1.083 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 2 2 2 3 3 4 1 1 1 6 6 10 1 1 5 1 1 1 12 12 13 3 3 3 7 7 15 2 2 2 17 17 18 5 5 5 20 20 21 3 3 23 1 1 1 1 1 1 2 2 2 2 2 2 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 8 8 8 3 4 9 4 9 9 6 10 11 10 11 11 5 8 8 12 13 14 13 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 115.2565 109.9493 106.469 109.754 107.6541 107.4056 113.1943 111.5507 108.5627 109.9166 107.4841 105.7682 116.5839 123.1926 120.1968 110.681 111.5197 111.3223 107.4116 107.8372 107.8952 112.413 109.8938 110.2343 108.6894 109.6696 105.7101 112.0571 109.9523 110.9155 107.6128 108.2859 107.8666 111.2009 111.2648 110.1672 108.1328 107.9893 107.9604 122.7658 120.7852 116.4457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 D49 D50 D51 D52 3 3 3 4 4 4 9 9 9 2 2 4 4 9 9 2 2 2 3 3 3 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 8 8 8 1 1 5 5 3 3 3 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 7 7 6 10 11 6 10 11 6 10 11 5 8 5 8 5 8 12 13 14 12 13 14 12 13 14 17 18 19 17 18 19 17 18 19 7 15 16 7 15 16 23 24 23 24 20 21 22 20 21 22 20 21 22 63.5189 -61.07 -177.2267 -171.8145 63.5966 -52.5601 -55.765 179.6461 63.4894 -150.8783 31.005 84.3533 -93.7634 -32.2518 149.6315 56.8908 176.4062 -63.031 -175.3287 -55.8134 64.7495 -58.5674 60.9479 -178.4892 -64.958 175.4106 56.1911 60.5133 -59.1181 -178.3376 175.169 55.5375 -63.6819 91.8205 -146.9901 -30.8682 -90.0029 31.1865 147.3084 -0.0466 179.2776 -178.098 1.2263 -60.3456 60.2623 179.9609 177.778 -61.6141 58.0844 62.6606 -176.7314 -57.0329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3187 LenP2D= 11491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.17D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00296 0.00396 0.00445 0.00464 0.00498 0.01343 0.02812 0.02862 0.03560 0.03824 0.04308 0.04814 0.05020 0.05363 0.05469 0.05563 0.05568 0.05598 0.05600 0.05645 0.05720 0.08620 0.09164 0.12401 0.12862 0.15376 0.15896 0.16000 0.16000 0.16000 0.16000 0.16006 0.16020 0.16051 0.16075 0.16637 0.17114 0.18616 0.21003 0.23180 0.25026 0.25337 0.28234 0.29098 0.29648 0.30166 0.31415 0.32290 0.33851 0.33931 0.34000 0.34109 0.34162 0.34206 0.34218 0.34221 0.34234 0.34254 0.34269 0.34423 0.34563 0.35270 0.35588 0.36831 0.57184 RFO step: Lambda=-1.29242513D-07. 1 2 3 0.00239833 0.00000352 0.00000000 0.00000277 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A40 A41 A42 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 D46 D47 D48 D49 D50 D51 D52 2.93235 2.90500 2.94181 2.10056 2.91741 2.09462 2.09598 2.88486 2.57034 2.09067 2.08896 2.08913 2.93499 2.09070 2.09675 2.08709 2.08941 2.09172 2.08912 2.08742 2.08937 2.07101 2.07293 2.00936 1.92553 1.86931 1.90681 1.87486 1.87222 1.98958 1.91136 1.88399 1.91867 1.90704 1.84751 2.01891 2.15313 2.11072 1.93312 1.95021 1.92244 1.88495 1.89081 1.88035 1.96575 1.91847 1.91399 1.90104 1.89685 1.86486 1.93895 1.94111 1.93490 1.88518 1.88102 1.88024 1.94565 1.92961 1.93435 1.88102 1.88110 1.89000 2.13828 2.11601 2.02886 1.12469 -1.03281 -3.03642 -2.99077 1.13492 -0.86869 -0.95856 -3.11606 1.16351 -2.58876 0.58388 1.51689 -1.59365 -0.50858 2.66406 1.04803 -3.13276 -1.04340 -3.00952 -0.90713 1.18223 -0.98236 1.12003 -3.07379 -1.06053 3.12215 1.03059 1.09301 -1.00750 -3.09906 3.11339 1.01287 -1.07869 1.36486 -2.79511 -0.74983 -1.80697 0.31625 2.36153 -0.06556 3.08460 3.10865 -0.02436 -1.00507 1.08694 -3.10036 -3.13815 -1.04614 1.04975 1.11937 -3.07180 -0.97592 -0.00002 0.00001 -0.00002 0.00008 -0.00003 0.00003 0.00003 0.00000 -0.00002 0.00002 0.00003 0.00003 -0.00006 0.00000 0.00008 0.00004 0.00002 0.00004 0.00004 0.00004 0.00002 0.00003 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00005 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00010 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00008 0.00006 -0.00005 -0.00002 -0.00005 0.00000 0.00003 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00012 -0.00002 -0.00010 0.00003 -0.00004 0.00001 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00000 0.00005 0.00002 -0.00007 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00144 -0.00135 -0.00137 -0.00129 -0.00120 -0.00122 -0.00132 -0.00123 -0.00125 0.00093 0.00075 0.00077 0.00059 0.00079 0.00062 0.00005 0.00005 0.00003 0.00015 0.00016 0.00014 0.00011 0.00012 0.00010 0.00020 0.00026 0.00022 0.00013 0.00019 0.00015 0.00015 0.00021 0.00017 -0.00220 -0.00210 -0.00216 -0.00203 -0.00192 -0.00198 0.00008 0.00016 -0.00011 -0.00003 0.00001 0.00007 0.00003 -0.00006 0.00000 -0.00005 -0.00007 -0.00001 -0.00006 -0.00004 0.00001 -0.00011 0.00019 -0.00002 0.00009 0.00008 0.00002 -0.00002 0.00007 0.00009 0.00006 -0.00019 0.00000 0.00025 0.00006 0.00007 0.00008 0.00010 0.00010 0.00006 0.00008 0.00007 -0.00018 0.00011 0.00006 0.00005 -0.00012 0.00010 -0.00012 -0.00008 -0.00003 -0.00010 0.00018 0.00017 -0.00003 -0.00014 0.00013 0.00003 -0.00013 0.00019 -0.00005 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00013 0.00001 -0.00014 0.00001 -0.00006 -0.00010 0.00015 -0.00005 0.00006 -0.00004 0.00029 -0.00003 -0.00016 -0.00003 -0.00005 -0.00004 0.00004 0.00000 -0.00042 -0.00015 -0.00029 -0.00041 -0.00013 -0.00027 -0.00020 0.00007 -0.00007 -0.00002 0.00121 -0.00007 0.00116 -0.00014 0.00109 -0.00051 -0.00065 -0.00065 -0.00063 -0.00077 -0.00076 -0.00070 -0.00084 -0.00083 -0.00095 -0.00111 -0.00108 -0.00121 -0.00137 -0.00134 -0.00096 -0.00112 -0.00109 -0.00068 -0.00050 -0.00068 -0.00188 -0.00170 -0.00189 -0.00019 -0.00091 0.00111 0.00038 -0.00145 -0.00149 -0.00138 -0.00157 -0.00160 -0.00149 -0.00148 -0.00152 -0.00140 -0.00002 0.00006 -0.00008 0.00017 -0.00002 0.00007 0.00008 -0.00007 0.00000 0.00007 0.00010 0.00006 -0.00022 0.00001 0.00028 0.00008 0.00008 0.00008 0.00009 0.00011 0.00006 0.00008 0.00008 -0.00017 0.00018 -0.00002 0.00011 -0.00017 0.00007 -0.00017 -0.00008 0.00000 -0.00014 0.00024 0.00017 -0.00003 -0.00014 0.00015 0.00004 -0.00015 0.00017 -0.00005 0.00000 -0.00003 0.00014 -0.00001 -0.00014 0.00016 -0.00003 -0.00013 -0.00003 -0.00005 -0.00007 0.00012 -0.00003 0.00007 0.00001 0.00031 -0.00010 -0.00015 -0.00003 -0.00006 -0.00001 0.00004 -0.00003 -0.00187 -0.00150 -0.00166 -0.00170 -0.00133 -0.00150 -0.00152 -0.00116 -0.00132 0.00091 0.00196 0.00070 0.00175 0.00065 0.00170 -0.00047 -0.00060 -0.00061 -0.00048 -0.00061 -0.00062 -0.00059 -0.00072 -0.00073 -0.00075 -0.00085 -0.00085 -0.00108 -0.00118 -0.00119 -0.00081 -0.00091 -0.00092 -0.00288 -0.00260 -0.00284 -0.00391 -0.00362 -0.00387 -0.00011 -0.00075 0.00100 0.00036 -0.00144 -0.00142 -0.00135 -0.00163 -0.00160 -0.00154 -0.00155 -0.00152 -0.00146 2.93233 2.90505 2.94173 2.10073 2.91739 2.09470 2.09606 2.88478 2.57034 2.09074 2.08907 2.08919 2.93477 2.09071 2.09703 2.08717 2.08949 2.09180 2.08921 2.08753 2.08943 2.07109 2.07301 2.00919 1.92572 1.86929 1.90692 1.87469 1.87229 1.98941 1.91128 1.88399 1.91854 1.90729 1.84768 2.01888 2.15299 2.11086 1.93317 1.95007 1.92262 1.88490 1.89082 1.88033 1.96590 1.91846 1.91385 1.90120 1.89682 1.86473 1.93891 1.94107 1.93483 1.88530 1.88099 1.88031 1.94565 1.92992 1.93426 1.88088 1.88107 1.88994 2.13828 2.11605 2.02883 1.12283 -1.03431 -3.03808 -2.99247 1.13358 -0.87019 -0.96009 -3.11722 1.16219 -2.58785 0.58584 1.51760 -1.59190 -0.50793 2.66576 1.04756 -3.13336 -1.04401 -3.01000 -0.90774 1.18161 -0.98295 1.11932 -3.07452 -1.06127 3.12130 1.02973 1.09193 -1.00868 -3.10025 3.11258 1.01196 -1.07960 1.36198 -2.79771 -0.75268 -1.81088 0.31263 2.35766 -0.06567 3.08386 3.10965 -0.02400 -1.00651 1.08553 -3.10171 -3.13978 -1.04774 1.04821 1.11782 -3.07333 -0.97738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000022 0.008961 0.002398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.053570e-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 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 2 3 4 9 6 10 11 5 8 12 13 14 7 15 16 17 18 19 20 21 22 23 24 1.5517 1.5373 1.5567 1.1116 1.5438 1.1084 1.1091 1.5266 1.3602 1.1063 1.1054 1.1055 1.5531 1.1063 1.1096 1.1044 1.1057 1.1069 1.1055 1.1046 1.1056 1.0959 1.0969 -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 = -0.0001|-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 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 A40 A41 A42 2 2 2 3 3 4 1 1 1 6 6 10 1 1 5 1 1 1 12 12 13 3 3 3 7 7 15 2 2 2 17 17 18 5 5 5 20 20 21 3 3 23 1 1 1 1 1 1 2 2 2 2 2 2 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 8 8 8 3 4 9 4 9 9 6 10 11 10 11 11 5 8 8 12 13 14 13 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 115.1279 110.325 107.1034 109.252 107.4216 107.2701 113.9945 109.5127 107.9449 109.9318 109.2656 105.8545 115.6751 123.3654 120.9352 110.7598 111.739 110.1478 107.9995 108.3356 107.7364 112.6294 109.9205 109.6636 108.9215 108.6815 106.8484 111.0934 111.2177 110.8616 108.0126 107.7746 107.7299 111.4773 110.5586 110.8301 107.7747 107.779 108.2892 122.5147 121.2386 116.245 -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 = -0.0001|-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 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 D46 D47 D48 D49 D50 D51 3 3 3 4 4 4 9 9 9 2 2 4 4 9 9 2 2 2 3 3 3 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 8 8 8 1 1 5 5 3 3 3 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 7 6 10 11 6 10 11 6 10 11 5 8 5 8 5 8 12 13 14 12 13 14 12 13 14 17 18 19 17 18 19 17 18 19 7 15 16 7 15 16 23 24 23 24 20 21 22 20 21 22 20 21 64.4401 -59.1755 -173.9739 -171.3585 65.0259 -49.7725 -54.9216 -178.5372 66.6645 -148.3249 33.4541 86.9116 -91.3093 -29.1397 152.6393 60.0478 -179.4939 -59.7823 -172.4331 -51.9747 67.7368 -56.2852 64.1731 -176.1153 -60.7636 178.8858 59.0482 62.625 -57.7255 -177.5632 178.384 58.0334 -61.8042 78.2006 -160.148 -42.9623 -103.5316 18.1198 135.3055 -3.7565 176.7348 178.1128 -1.3959 -57.5862 62.2771 -177.6374 -179.8027 -59.9394 60.1461 64.1352 -176.0014 -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|-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 0 0 0 0 96.0856 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2.607091 0.000000 1.556741 2.551360 2.522843 0.000000 2.593692 3.914419 1.526601 3.345138 0.000000 2.596076 1.543825 3.202252 3.948575 4.301360 0.000000 3.308747 4.365489 2.562676 4.406632 1.553129 4.246090 0.000000 2.552082 3.044616 1.360164 3.370304 2.513048 3.511145 3.488635 0.000000 1.111568 2.158241 2.149873 2.164826 2.622445 2.770904 2.900295 3.377849 0.000000 2.187576 1.108427 2.857924 2.828349 4.344424 2.186028 5.019026 2.821448 3.081704 0.000000 2.167631 1.109145 3.529130 2.679575 4.719146 2.177970 5.136344 4.084785 2.506802 1.769335 0.000000 2.206434 2.806049 3.490526 1.106337 4.252254 4.202921 5.117076 4.373898 2.484189 3.212689 2.473202 0.000000 2.218146 3.526425 2.727739 1.105432 3.056735 4.794261 4.243172 3.689370 2.550249 3.834422 3.720086 1.789353 0.000000 2.197997 2.794193 2.831464 1.105519 3.883827 4.280455 5.106162 3.238457 3.089301 2.618975 2.990802 1.793230 1.785703 0.000000 3.509304 4.754769 2.169199 4.102115 1.106348 5.124279 2.179590 2.628836 3.698856 4.998413 5.633569 5.100844 3.710443 4.435025 0.000000 2.734394 4.245561 2.168308 3.033554 1.109551 4.869454 2.178823 3.307820 2.602723 4.745878 4.848102 3.836341 2.436765 3.719162 1.779522 0.000000 2.874257 2.197829 2.906382 4.338652 3.937069 1.104441 3.820340 2.952621 3.142439 2.557091 3.104590 4.827794 5.057872 4.590942 4.595672 4.717243 0.000000 3.553094 2.200327 4.206595 4.744161 5.382352 1.105670 5.317846 4.314506 3.783541 2.528270 2.520273 4.871270 5.686679 4.940589 6.162835 5.956212 1.788160 0.000000 2.858509 2.196744 3.577126 4.236181 4.356288 1.106893 3.986741 4.188465 2.578769 3.110073 2.539876 4.358405 4.965921 4.807058 5.290594 4.823936 1.786447 1.786930 0.000000 3.031605 3.950469 2.822807 4.213353 2.211714 3.737444 1.105515 3.920145 2.318035 4.793349 4.560739 4.717553 4.189597 5.052639 3.110274 2.563396 3.552243 4.792890 3.242700 0.000000 3.775645 4.540907 2.844679 5.052463 2.199390 4.127673 1.104617 3.391564 3.533464 5.088742 5.433491 5.811077 5.038536 5.616345 2.523813 3.101133 3.457706 5.113083 3.966875 1.785478 0.000000 4.258886 5.414375 3.518901 5.175276 2.203621 5.313489 1.105648 4.428102 3.751226 6.085660 6.122808 5.852408 4.817967 5.920909 2.529769 2.500612 4.901274 6.380278 4.959318 1.786359 1.791415 0.000000 2.818662 2.770801 2.157219 3.546499 3.530222 3.290745 4.422903 1.095929 3.790495 2.187997 3.773748 4.432548 4.117704 3.176613 3.720602 4.242221 2.828400 3.862818 4.188393 4.692852 4.261077 5.424282 0.000000 3.553916 4.123839 2.144968 4.294242 2.739270 4.427528 3.668985 1.096949 4.269989 3.874254 5.176675 5.348063 4.421969 4.129442 2.404285 3.626980 3.694546 5.207651 5.057974 4.352083 3.413074 4.453241 1.862146 0.000000 2.1882114 1.4087226 1.2089512 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3187 LenP2D= 11458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.23D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.699088109957 -313.790177299708 -0.091089189751 -313.969631213678 -0.179453913971 -313.967535300624 0.002095913055 -313.971224328640 -0.003689028016 -313.971340785804 -0.000116457164 -313.971344348625 -0.000003562821 -313.971412849333 -0.000068500708 -313.971412989008 -0.000000139675 -313.971412990857 -0.000000001849 -313.971413012723 -0.000000021866 -313.971413017121 -0.000000004399 -313.971413017145 -0.000000000024 -313.971413017148 -0.000000000003 -313.971413017 14 3.125629637978e+02 -1.513146222481e+03 4.936798060637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21070906. IVT= 57574 IEndB= 57574 NGot= 402653184 MDV= 382570655 LenX= 382570655 LenY= 382557670 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40872236e-02 -8.20141310e-02 2.28191778e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004792341 0.002657596 -0.005128594 -0.003511559 0.000628089 0.003771806 0.002172682 -0.004427010 0.007244242 -0.000486136 -0.005739305 0.001834882 0.000089846 -0.004896421 -0.005160551 0.002903243 0.004539495 -0.002488144 -0.003490419 0.004590961 0.005132713 0.000113611 0.001581458 -0.009420803 -0.002862402 0.002188292 0.007923993 0.000240154 -0.003118553 -0.007507199 0.004398179 -0.005435890 0.004062479 0.005426795 -0.001721630 0.004686555 -0.005543544 -0.004504618 0.000953422 0.001045655 -0.000890803 -0.005989034 -0.003520391 -0.001535372 -0.004961448 0.001162565 -0.005039843 0.006367352 -0.005517916 0.002309562 -0.003621784 0.005923421 0.005218143 -0.000472221 -0.002483810 0.002117832 0.006892227 0.003974964 0.003508967 0.004901778 0.000272579 0.004241178 -0.004055286 -0.006690628 0.000428662 0.004178874 0.007563778 0.003372015 -0.003530407 -0.005973007 -0.000072803 -0.005614851 0.009420803 0.004343384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -313.975454813753 -313.975497977202 -0.000043163448 -313.975497737575 0.000000239627 -313.975533157183 -0.000035419608 -313.975533091343 0.000000065840 -313.975533283333 -0.000000191990 -313.975533316403 -0.000000033070 -313.975533317409 -0.000000001006 -313.975533317434 -0.000000000025 -313.975533317438 -0.000000000004 -313.975533317 10 3.121241549238e+02 -1.506093395969e+03 4.904189189112e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21070477. IVT= 57574 IEndB= 57574 NGot= 402653184 MDV= 382570655 LenX= 382570655 LenY= 382557670 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -9.901462 -9.899458 -9.892462 -9.886190 -9.881988 -9.879901 -9.875480 -9.873724 -0.743896 -0.693305 -0.650057 -0.638972 -0.561879 -0.557947 -0.523103 -0.451440 -0.420996 -0.400293 -0.377027 -0.371777 -0.362054 -0.353478 -0.351472 -0.325360 -0.316593 -0.310333 -0.293967 -0.291598 -0.285144 -0.270048 -0.262015 -0.205601 -0.013017 0.085809 0.090439 0.097093 0.115996 0.123800 0.129655 0.137405 0.151323 0.153785 0.159074 0.162717 0.175444 0.177911 0.186857 0.192043 0.198640 0.199184 0.209307 0.212587 0.219424 0.223565 0.239188 0.249529 0.262467 0.275133 0.288487 0.302549 0.307791 0.327832 0.336552 0.361737 0.369009 0.378808 0.402241 0.411918 0.429659 0.436445 0.445931 0.462091 0.491689 0.516422 0.552160 0.557026 0.582352 0.587016 0.639585 0.704462 0.756916 0.878373 0.887374 0.915274 0.949111 0.974103 0.994790 1.017207 1.050497 1.063768 1.073321 1.095650 1.118135 1.125723 1.128250 1.135764 1.152407 1.158281 1.215734 1.241893 1.261072 1.295278 1.369388 1.437577 22.414520 22.556052 22.589162 22.626702 22.651873 22.668499 22.696847 22.720256 15.957075 15.958693 15.957718 15.958475 15.957911 15.956966 15.955614 15.957567 1.367601 1.376165 1.398382 1.435417 1.400630 1.347354 1.280373 1.237908 0.931664 0.985654 0.986895 1.045023 1.022275 1.019903 1.027151 1.074347 1.206520 1.099053 1.079360 1.119074 1.289801 1.179239 1.311111 1.181158 1.354375 1.015792 1.019112 0.981126 1.011848 1.055365 0.962898 1.086039 1.198527 1.014784 1.275454 0.914073 1.035786 0.981558 1.160628 1.002301 0.996848 1.170080 1.186380 1.011867 1.228120 1.135177 1.097652 1.268074 1.182378 1.309845 1.281239 1.358858 1.492104 1.496963 1.699880 1.615457 1.780614 1.639969 1.566784 1.826578 2.242075 2.437836 2.279827 1.902956 1.860761 2.349651 1.862617 2.088653 1.930177 2.391598 2.172873 1.973312 2.195182 3.082704 2.984715 2.978119 3.143125 3.039320 3.039502 2.876337 2.699132 2.638386 2.620262 2.606240 2.612055 2.666298 2.601251 2.586508 2.673964 2.646026 2.698006 2.691243 2.634233 2.633607 2.672829 2.891964 57.409419 57.409282 57.401272 57.397064 57.382601 57.384733 57.386471 57.399013 3.121241549238D+02 PT529.300S 2017-07-30T07:56:24.000+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 23 24 C C C C C C C C H H H H H H H H H H H H H H H H -0.169707 -0.389128 0.592603 -0.725886 -0.563048 -0.699996 -0.684813 -0.786759 0.192920 0.197583 0.195596 0.214075 0.217673 0.223533 0.216686 0.209857 0.236700 0.210611 0.205043 0.214819 0.227109 0.218314 0.226901 0.219314 0.00000 -9.87990 -9.87548 -9.87372 -0.74390 -0.69330 -0.65006 -0.63897 -0.56188 -0.55795 -0.52310 -0.45144 -0.42100 -0.40029 -0.37703 -0.37178 -0.36205 -0.35348 -0.35147 -0.32536 -0.31659 -0.31033 -0.29397 -0.29160 -0.28514 -0.27005 -0.26201 -0.20560 -0.01302 0.08581 0.09044 0.09709 0.11600 0.12380 0.12966 0.13741 0.15132 0.15378 0.15907 0.16272 0.17544 0.17791 0.18686 0.19204 0.19864 0.19918 0.20931 0.21259 0.21942 0.22356 0.23919 0.24953 0.26247 0.27513 0.28849 0.30255 0.30779 0.32783 0.33655 0.36174 0.36901 0.37881 0.40224 0.41192 0.42966 0.43644 0.44593 0.46209 0.49169 0.51642 0.55216 0.55703 0.58235 0.58702 0.63958 0.70446 0.75692 0.87837 0.88737 0.91527 0.94911 0.97410 0.99479 1.01721 1.05050 1.06377 1.07332 1.09565 1.11814 1.12572 1.12825 1.13576 1.15241 1.15828 1.21573 1.24189 1.26107 1.29528 1.36939 1.43758 22.41452 22.55605 22.58916 22.62670 22.65187 22.66850 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-0.43143 -0.15002 0.40109 -0.97696 0.19390 -0.38603 -0.22555 -0.25817 -0.27368 -0.81833 0.05289 0.81622 0.38742 -0.73717 2.05863 -2.30153 0.36464 -0.46472 0.63020 -1.17556 -0.33827 0.02954 0.33208 0.35388 -0.06210 -0.17509 0.22262 -0.77616 0.15399 -0.00538 1.23466 -1.04566 -0.70325 -0.10287 2.08195 2.57312 1.61419 -0.57928 0.01492 1.00308 -0.05913 0.09272 -0.00485 0.07048 0.01662 -0.00441 0.06213 0.06698 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 23 H 1S 2S 24 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S 1.17434 0.81408 0.72347 0.61317 0.86319 0.85612 0.89557 0.02406 0.02879 0.16067 1.17432 0.81424 0.72452 0.62595 0.87319 0.85982 0.91583 0.14599 0.06204 0.18171 1.17452 0.81401 0.76004 0.37207 0.88059 0.73978 0.91084 -0.24627 0.15831 -0.13957 1.17428 0.81428 0.72607 0.69846 0.91430 0.85808 0.92224 0.23682 0.13768 0.23435 1.17428 0.81421 0.72320 0.69134 0.87835 0.88056 0.90678 0.13546 0.14720 0.19961 1.17425 0.81437 0.72412 0.68854 0.92047 0.86551 0.91706 0.22335 0.13561 0.22956 1.17428 0.81439 0.72718 0.67601 0.91370 0.87827 0.90294 0.22035 0.16516 0.20349 1.17439 0.81421 0.74238 0.64301 0.92853 0.78449 0.91640 0.31498 0.31055 0.14028 0.51626 0.29832 0.51469 0.29519 0.51400 0.29241 0.51135 0.27764 0.51190 0.27195 0.51012 0.27056 0.51391 0.27307 0.51332 0.28522 0.51004 0.25786 0.51127 0.27906 0.51084 0.28627 0.51170 0.27715 0.51061 0.26486 0.51119 0.27166 0.51456 0.26732 0.51331 0.27160 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 23 24 C C C C C C C C H H H H H H H H H H H H H H H H -0.153461 -0.377613 0.575673 -0.716564 -0.551007 -0.692839 -0.675765 -0.769223 0.185422 0.190127 0.193584 0.211004 0.216154 0.219319 0.213020 0.201455 0.232107 0.209667 0.202888 0.211152 0.224534 0.217151 0.218118 0.215096 0.00000 -3.35190251e-02 -5.68913243e-02 2.31533852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0852 -0.1446 0.5885 0.6120 -50.8197 -54.6812 -52.2465 0.0137 -0.1501 -0.8847 1.7627 -2.0987 0.3360 0.0137 -0.1501 -0.8847 -4.4993 -3.7321 -3.5523 -0.6734 -1.5127 -2.5764 0.0542 0.1971 1.0292 0.6671 -851.3197 -521.2089 -321.0157 -0.3525 7.8137 -1.8365 -9.0701 9.3593 -7.6488 -228.9751 -189.7362 -143.7287 -5.6801 0.6309 -3.4392 0 -313.9755333 3.77E-9 3.396E-5 1.3105603,-1.5603596,0.2497993,0.0101738,-0.1115891,-0.6577216 C01 [X(C8H16)] -0.033519 -0.0568913 0.2315339 @ 0.000069978 -0.000065112 -0.000040531 0.000010772 0.000023254 0.000050781 -0.000012957 0.000081521 -0.000029464 0.000011706 0.000056286 -0.000025197 -0.000032126 0.000083779 -0.000012651 -0.000002476 -0.000019753 -0.000042829 0.000021028 -0.000086435 -0.000064001 -0.000004265 0.000004881 0.000047199 -0.000051364 0.000022651 0.000064166 -0.000014985 0.000001982 -0.000043011 0.000019607 -0.000019292 0.000015183 0.000014258 -0.000009549 0.000010768 -0.000033737 -0.000011995 -0.000000047 0.000004663 -0.000016115 -0.000029720 -0.000009340 -0.000007071 0.000007790 0.000005822 -0.000071647 0.000044232 -0.000033705 0.000003076 -0.000012225 0.000032000 -0.000006118 0.000010588 -0.000024849 -0.000009264 0.000037218 0.000036946 -0.000001537 0.000030080 0.000013906 0.000050865 0.000008496 -0.000023668 -0.000006619 0.000004511 0.000026736 0.000003149 -0.000010873 -0.000023951 -0.000000938 -0.000020461 96.0856 AuxInfo=1/0/N:7,6,8,4,5,2,3,1/CRV:3.3,7.3/rA:24CCC3CCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s3;s1;s2;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000103004 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,6,8,4,5,2,3,1/CRV:3.3,7.3/rA:24CCC3CCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s3;s1;s2;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30339.inp" -scrdir="/scratch/" chk=000103004-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000161 0.000051 0.038768 0.013262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.403150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 389.5747844184 112 256 112 32 32 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 24 24 24 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 0 0 96.0856 AuxInfo=1/0/N:7,6,8,4,5,2,3,1/CRV:3.3,7.3/rA:24CCC3CCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s3;s1;s2;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551733 0.000000 1.537257 2.607091 0.000000 1.556741 2.551360 2.522843 0.000000 2.593692 3.914419 1.526601 3.345137 0.000000 2.596076 1.543825 3.202251 3.948575 4.301360 0.000000 3.308746 4.365489 2.562675 4.406632 1.553129 4.246089 0.000000 2.552082 3.044616 1.360165 3.370304 2.513048 3.511145 3.488635 0.000000 1.111568 2.158241 2.149873 2.164826 2.622445 2.770904 2.900295 3.377850 0.000000 2.187575 1.108427 2.857923 2.828349 4.344424 2.186028 5.019026 2.821448 3.081704 0.000000 2.167631 1.109144 3.529130 2.679575 4.719145 2.177970 5.136343 4.084785 2.506802 1.769335 0.000000 2.206435 2.806049 3.490526 1.106337 4.252254 4.202921 5.117076 4.373898 2.484188 3.212689 2.473202 0.000000 2.218145 3.526425 2.727739 1.105432 3.056734 4.794260 4.243171 3.689370 2.550249 3.834422 3.720086 1.789354 0.000000 2.197998 2.794193 2.831465 1.105519 3.883827 4.280455 5.106162 3.238457 3.089301 2.618974 2.990802 1.793230 1.785703 0.000000 3.509304 4.754770 2.169200 4.102115 1.106349 5.124279 2.179590 2.628836 3.698857 4.998413 5.633569 5.100845 3.710442 4.435026 0.000000 2.734394 4.245561 2.168308 3.033554 1.109551 4.869454 2.178824 3.307821 2.602723 4.745878 4.848102 3.836341 2.436765 3.719162 1.779522 0.000000 2.874257 2.197830 2.906381 4.338652 3.937069 1.104441 3.820339 2.952621 3.142440 2.557092 3.104589 4.827794 5.057872 4.590943 4.595672 4.717243 0.000000 3.553094 2.200327 4.206595 4.744161 5.382353 1.105670 5.317846 4.314507 3.783541 2.528270 2.520272 4.871270 5.686678 4.940589 6.162835 5.956213 1.788160 0.000000 2.858508 2.196745 3.577125 4.236180 4.356288 1.106892 3.986742 4.188466 2.578769 3.110073 2.539875 4.358405 4.965921 4.807058 5.290595 4.823936 1.786447 1.786930 0.000000 3.031604 3.950469 2.822807 4.213354 2.211714 3.737444 1.105515 3.920145 2.318035 4.793348 4.560739 4.717554 4.189597 5.052639 3.110275 2.563397 3.552242 4.792890 3.242700 0.000000 3.775644 4.540908 2.844678 5.052463 2.199390 4.127673 1.104617 3.391565 3.533464 5.088742 5.433491 5.811077 5.038535 5.616345 2.523813 3.101133 3.457706 5.113084 3.966876 1.785478 0.000000 4.258886 5.414376 3.518901 5.175277 2.203621 5.313489 1.105648 4.428103 3.751227 6.085660 6.122808 5.852408 4.817967 5.920909 2.529769 2.500612 4.901274 6.380278 4.959319 1.786359 1.791415 0.000000 2.818661 2.770801 2.157219 3.546499 3.530222 3.290745 4.422903 1.095929 3.790495 2.187997 3.773747 4.432548 4.117704 3.176614 3.720602 4.242221 2.828401 3.862818 4.188393 4.692852 4.261077 5.424283 0.000000 3.553916 4.123839 2.144968 4.294243 2.739271 4.427528 3.668984 1.096949 4.269990 3.874254 5.176675 5.348064 4.421969 4.129443 2.404285 3.626980 3.694546 5.207651 5.057975 4.352083 3.413073 4.453241 1.862147 0.000000 C8H16 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 0 0 96.0856 AuxInfo=1/0/N:7,6,8,4,5,2,3,1/CRV:3.3,7.3/rA:24CCC3CCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s3;s1;s2;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1882114 1.4087227 1.2089512 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= 3240 NPrTT= 15792 LenC2= 3187 LenP2D= 11458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.23D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.721631704185 -313.805708953398 -0.084077249213 -313.974143729544 -0.168434776145 -313.972314362272 0.001829367272 -313.975355896905 -0.003041534633 -313.975467130986 -0.000111234081 -313.975470712080 -0.000003581093 -313.975495876494 -0.000025164415 -313.975495992349 -0.000000115854 -313.975495988659 0.000000003689 -313.975496017362 -0.000000028703 -313.975496022302 -0.000000004940 -313.975496022327 -0.000000000025 -313.975496022327 0.000000000000 -313.975496022 14 3.121242587481e+02 -1.506093540354e+03 4.904190011657e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21070669. IVT= 57766 IEndB= 57766 NGot= 402653184 MDV= 382570463 LenX= 382570463 LenY= 382557478 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= 6328 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21074662. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.41D-15 1.33D-09 XBig12= 1.20D+02 7.62D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.41D-15 1.33D-09 XBig12= 1.38D+01 7.35D-01. 72 vectors produced by pass 2 Test12= 3.41D-15 1.33D-09 XBig12= 2.65D-02 2.32D-02. 72 vectors produced by pass 3 Test12= 3.41D-15 1.33D-09 XBig12= 3.04D-06 1.82D-04. 23 vectors produced by pass 4 Test12= 3.41D-15 1.33D-09 XBig12= 8.44D-11 7.82D-07. 3 vectors produced by pass 5 Test12= 3.41D-15 1.33D-09 XBig12= 1.57D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 314 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.088 0.733 79.217 1.383 -2.735 89.024 129.446 0.549 114.706 5.303 -8.931 165.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT586.800S 2017-07-30T07:59:20.000+02:00 -9.90145 -9.89946 -9.89246 -9.88619 -9.88198 -9.87990 -9.87547 -9.87372 -0.74389 -0.69330 -0.65005 -0.63897 -0.56188 -0.55795 -0.52310 -0.45144 -0.42099 -0.40029 -0.37703 -0.37178 -0.36205 -0.35348 -0.35147 -0.32536 -0.31659 -0.31033 -0.29397 -0.29160 -0.28515 -0.27005 -0.26201 -0.20559 -0.01302 0.08581 0.09044 0.09709 0.11600 0.12380 0.12966 0.13740 0.15132 0.15378 0.15907 0.16272 0.17544 0.17791 0.18686 0.19204 0.19864 0.19919 0.20931 0.21259 0.21942 0.22356 0.23919 0.24952 0.26247 0.27513 0.28848 0.30256 0.30779 0.32782 0.33655 0.36174 0.36900 0.37881 0.40224 0.41192 0.42966 0.43644 0.44594 0.46209 0.49169 0.51642 0.55216 0.55705 0.58235 0.58701 0.63958 0.70449 0.75692 0.87838 0.88737 0.91528 0.94911 0.97411 0.99479 1.01721 1.05049 1.06377 1.07332 1.09565 1.11814 1.12572 1.12825 1.13577 1.15241 1.15828 1.21573 1.24189 1.26107 1.29528 1.36939 1.43758 22.41453 22.55605 22.58917 22.62670 22.65188 22.66850 22.69685 22.72026 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 23 24 C C C C C C C C H H H H H H H H H H H H H H H H -0.153572 -0.377654 0.575847 -0.716519 -0.551089 -0.692827 -0.675717 -0.769258 0.185460 0.190142 0.193589 0.210996 0.216139 0.219293 0.213036 0.201462 0.232111 0.209662 0.202888 0.211136 0.224527 0.217139 0.218110 0.215098 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.031889 0.006077 0.575847 -0.070091 -0.136591 -0.048166 -0.022915 -0.336050 0.00000 -4.01976827e-02 4.37340942e-02 -2.33333367e-01 8.90877586e+01 7.33036825e-01 7.92174201e+01 1.38338054e+00 -2.73505743e+00 8.90236186e+01 -17.7437 -16.3709 -7.6272 -0.0008 0.0007 0.0008 36.9051 71.4925 116.4385 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 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