Gaussian 09 GINC-KIMIK2072 CBGUSER 000250464 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,7,10,8,9,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:23OCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s2;s2;s3;s5;s6;s7;s8;s9;s10;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7076.inp" -scrdir="/scratch/" chk=000250464.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 3 21 3 4 12 13 7 14 5 6 8 15 9 16 11 17 10 18 10 19 20 22 23 1.4485 0.9753 1.5377 1.5031 1.1079 1.1157 1.5091 1.1136 1.4018 1.4048 1.3988 1.0874 1.3952 1.093 1.3294 1.0921 1.3974 1.0885 1.4 1.0886 1.0874 1.0819 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 12 1 1 1 2 2 7 2 2 5 4 4 8 4 4 9 3 3 11 5 5 10 6 6 10 8 8 9 7 7 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 4 12 13 12 13 13 2 7 14 7 14 14 5 6 6 8 15 15 9 16 16 11 17 17 10 18 18 10 19 19 9 20 20 22 23 23 110.5908 112.1843 109.9384 108.2956 111.389 109.1699 105.6013 104.0406 108.8705 107.6281 111.659 111.8576 112.3269 120.6184 119.6996 119.6786 119.9493 120.3257 119.725 120.1145 119.1416 120.7436 123.3442 114.0339 122.6203 120.2866 119.7447 119.9687 120.1594 119.9047 119.9359 119.8115 120.1386 120.0499 123.1312 123.9526 112.9156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 1 1 2 2 14 14 2 2 6 6 2 2 5 5 4 4 15 15 4 4 16 16 3 3 17 17 5 5 18 18 6 6 19 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 2 7 14 1 7 14 1 7 14 1 7 14 5 6 5 6 5 6 11 17 11 17 11 17 8 15 8 15 9 16 9 16 10 18 10 18 10 19 10 19 22 23 22 23 9 20 9 20 8 20 8 20 179.8653 -60.956 61.04 -87.9795 154.7605 27.9114 147.4869 30.227 -96.6221 32.5728 -84.6872 148.4637 -122.6146 58.0535 1.1118 -178.2202 117.3405 -61.9914 148.7665 -31.6843 -96.928 82.6212 29.6658 -150.785 -179.2125 0.6952 0.1196 -179.9727 179.2716 -0.9217 -0.0667 179.74 -0.0806 179.9084 -179.9889 0.0002 -0.0257 -179.9249 -179.8293 0.2715 179.4871 -0.2267 -0.0241 -179.7379 -0.012 179.9355 179.999 -0.0535 0.0652 -179.8823 179.9644 0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3887 LenP2D= 13706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.66D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00301 0.00422 0.00671 0.01537 0.01660 0.02048 0.02077 0.02089 0.02102 0.02107 0.02114 0.02117 0.02128 0.03039 0.03194 0.04653 0.05134 0.05669 0.05930 0.08092 0.09441 0.13076 0.14991 0.15939 0.15967 0.16000 0.16001 0.16002 0.16004 0.16032 0.17239 0.17897 0.20416 0.21877 0.22001 0.22017 0.22914 0.23987 0.26956 0.29434 0.31811 0.32125 0.32257 0.32893 0.33831 0.34552 0.34975 0.34990 0.35076 0.35110 0.35594 0.35726 0.35884 0.40193 0.41724 0.42011 0.45174 0.45619 0.45899 0.47723 0.52276 0.60039 RFO step: Lambda=-3.20134678D-08. 1 2 3 0.00174878 0.00000192 0.00000000 0.00000176 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 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 2.81104 1.87310 2.92653 2.87805 2.08923 2.09315 2.86106 2.09925 2.68132 2.68455 2.67256 2.07420 2.66894 2.06786 2.56427 2.07975 2.67088 2.07152 2.67436 2.07171 2.07124 2.07044 2.07477 1.89018 1.99189 1.88161 1.86273 1.91521 1.93405 1.87372 1.84541 1.91128 1.91757 1.96219 1.91191 1.91430 2.09936 2.11534 2.06848 2.11181 2.08340 2.08796 2.10469 2.07407 2.10432 2.16685 2.01178 2.10437 2.09454 2.09265 2.09599 2.10175 2.08934 2.09210 2.08510 2.09862 2.09946 2.12604 2.12013 2.03700 -3.12262 -1.00466 1.09893 -1.27297 2.92550 0.79244 2.87791 0.79320 -1.33986 0.86959 -1.21512 2.93500 -1.95902 1.18124 0.15475 -2.98818 2.22096 -0.92197 2.09369 -1.02695 -2.14360 1.01895 -0.01188 -3.13252 3.13842 -0.00669 -0.00187 3.13621 -3.13897 -0.01317 0.00131 3.12711 0.00169 3.13882 -3.13638 0.00075 -0.00057 -3.14080 -3.12610 0.01686 -3.13160 0.01666 -0.01201 3.13625 -0.00091 3.13785 -3.13803 0.00072 0.00036 -3.13839 3.14058 0.00183 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00007 -0.00001 -0.00009 0.00001 0.00002 -0.00003 0.00001 0.00009 -0.00007 -0.00003 -0.00001 0.00003 0.00000 0.00004 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00014 0.00006 -0.00015 0.00005 0.00008 0.00005 -0.00010 0.00000 -0.00002 0.00023 -0.00012 -0.00010 0.00002 -0.00012 0.00015 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00013 -0.00009 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00014 0.00000 0.00014 -0.00331 -0.00346 -0.00331 0.00019 0.00028 0.00041 0.00016 0.00025 0.00038 0.00032 0.00041 0.00054 0.00151 0.00149 0.00141 0.00139 0.00136 0.00135 0.00006 0.00029 -0.00002 0.00021 -0.00022 0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00004 0.00013 0.00003 0.00011 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00010 -0.00010 0.00027 0.00011 0.00003 -0.00013 0.00006 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00013 0.00002 0.00003 0.00003 0.00000 -0.00001 0.00016 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00007 -0.00001 0.00012 0.00003 0.00001 -0.00008 -0.00007 0.00002 -0.00010 -0.00008 0.00014 0.00009 -0.00008 0.00010 -0.00010 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00006 0.00009 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00015 0.00005 -0.00020 -0.00094 -0.00081 -0.00102 0.00006 0.00009 0.00002 -0.00003 -0.00001 -0.00007 -0.00002 0.00000 -0.00006 0.00059 0.00039 0.00075 0.00055 0.00062 0.00042 0.00034 -0.00011 0.00039 -0.00006 0.00055 0.00010 -0.00021 -0.00019 -0.00001 0.00001 0.00017 0.00016 -0.00003 -0.00004 0.00008 -0.00005 0.00006 -0.00007 0.00000 0.00002 0.00001 0.00003 -0.00061 0.00002 -0.00013 0.00050 -0.00011 -0.00009 0.00002 0.00003 0.00007 0.00006 0.00005 0.00004 -0.00025 -0.00006 0.00003 -0.00005 0.00001 0.00002 0.00013 0.00003 0.00008 -0.00008 -0.00002 -0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00021 0.00005 -0.00003 0.00008 0.00009 -0.00003 -0.00017 0.00003 -0.00011 0.00014 0.00002 0.00000 -0.00006 -0.00002 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00007 0.00011 -0.00015 0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00006 -0.00425 -0.00427 -0.00433 0.00025 0.00036 0.00043 0.00013 0.00024 0.00031 0.00030 0.00041 0.00048 0.00210 0.00188 0.00216 0.00194 0.00198 0.00177 0.00040 0.00018 0.00037 0.00015 0.00033 0.00011 -0.00022 -0.00022 -0.00001 -0.00001 0.00021 0.00029 0.00000 0.00007 0.00004 -0.00005 0.00004 -0.00005 -0.00001 0.00000 -0.00009 -0.00008 -0.00034 0.00013 -0.00010 0.00037 -0.00005 -0.00006 0.00004 0.00003 0.00004 0.00005 0.00003 0.00004 2.81079 1.87304 2.92655 2.87800 2.08925 2.09316 2.86118 2.09928 2.68140 2.68448 2.67254 2.07419 2.66900 2.06787 2.56425 2.07973 2.67092 2.07152 2.67433 2.07171 2.07124 2.07044 2.07477 1.89039 1.99194 1.88158 1.86281 1.91530 1.93402 1.87355 1.84543 1.91117 1.91771 1.96220 1.91190 1.91424 2.09935 2.11540 2.06844 2.11182 2.08338 2.08798 2.10473 2.07410 2.10425 2.16696 2.01163 2.10441 2.09455 2.09267 2.09596 2.10174 2.08933 2.09211 2.08509 2.09863 2.09946 2.12604 2.12018 2.03694 -3.12687 -1.00893 1.09460 -1.27272 2.92586 0.79287 2.87805 0.79345 -1.33955 0.86989 -1.21470 2.93548 -1.95692 1.18312 0.15690 -2.98624 2.22294 -0.92020 2.09410 -1.02677 -2.14322 1.01909 -0.01155 -3.13242 3.13820 -0.00691 -0.00188 3.13620 -3.13876 -0.01288 0.00131 3.12718 0.00173 3.13877 -3.13634 0.00070 -0.00058 -3.14080 -3.12619 0.01679 -3.13194 0.01679 -0.01212 3.13661 -0.00096 3.13778 -3.13799 0.00075 0.00040 -3.13834 3.14061 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.008626 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.151634e-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 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 3 21 3 4 12 13 7 14 5 6 8 15 9 16 11 17 10 18 10 19 20 22 23 1.4875 0.9912 1.5487 1.523 1.1056 1.1076 1.514 1.1109 1.4189 1.4206 1.4143 1.0976 1.4123 1.0943 1.357 1.1006 1.4134 1.0962 1.4152 1.0963 1.0961 1.0956 1.0979 -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 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 3 3 3 3 4 4 12 1 1 1 2 2 7 2 2 5 4 4 8 4 4 9 3 3 11 5 5 10 6 6 10 8 8 9 7 7 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 4 12 13 12 13 13 2 7 14 7 14 14 5 6 6 8 15 15 9 16 16 11 17 17 10 18 18 10 19 19 9 20 20 22 23 23 108.2992 114.1269 107.8083 106.7263 109.7336 110.8127 107.3561 105.734 109.5083 109.8685 112.4249 109.5442 109.6812 120.2847 121.2002 118.515 120.998 119.3703 119.6314 120.5899 118.8353 120.5685 124.1512 115.2663 120.5716 120.0082 119.8998 120.0915 120.4213 119.7103 119.8683 119.4675 120.2424 120.29 121.8129 121.4744 116.7116 -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 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 21 21 21 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 1 1 2 2 14 14 2 2 6 6 2 2 5 5 4 4 15 15 4 4 16 16 3 3 17 17 5 5 18 18 6 6 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 2 7 14 1 7 14 1 7 14 1 7 14 5 6 5 6 5 6 11 17 11 17 11 17 8 15 8 15 9 16 9 16 10 18 10 18 10 19 10 19 22 23 22 23 9 20 9 20 8 20 8 -178.9131 -57.5627 62.964 -72.936 167.6189 45.4032 164.8923 45.4473 -76.7684 49.8241 -69.621 168.1633 -112.2433 67.68 8.8664 -171.2103 127.2517 -52.825 119.9599 -58.8397 -122.819 58.3814 -0.6808 -179.4804 179.8181 -0.3833 -0.1072 179.6914 -179.8496 -0.7544 0.075 179.1702 0.0969 179.8413 -179.7012 0.0432 -0.0328 -179.9543 -179.1123 0.9662 -179.4275 0.9545 -0.6884 179.6937 -0.052 179.7853 -179.7959 0.0414 0.0206 -179.8167 179.942 -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 0 136.1064 AuxInfo=1/0/N:11,7,10,8,9,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:23OCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s2;s2;s3;s5;s6;s7;s8;s9;s10;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354518 0.000000 1.448543 1.537746 0.000000 3.132039 1.503126 2.523802 0.000000 4.475209 2.524048 3.627920 1.401809 0.000000 3.100505 2.514987 3.066734 1.404782 2.426635 0.000000 2.406145 2.520887 1.509061 3.810970 4.703807 4.547280 0.000000 5.474335 3.806548 4.787475 2.424772 1.398792 2.795703 5.982106 0.000000 4.422958 3.798983 4.376504 2.426239 2.798891 1.395178 5.857610 2.420352 0.000000 5.456936 4.306411 5.093965 2.803386 2.425076 2.422660 6.474049 1.397416 1.400026 0.000000 3.612522 3.397068 2.500019 4.520301 5.121820 5.396398 1.329423 6.373991 6.593533 7.019861 0.000000 3.266081 1.107941 2.180407 2.168326 2.627063 3.441852 2.577002 4.022885 4.593560 4.827253 3.136003 0.000000 2.367051 1.115678 2.164841 2.146038 3.226110 2.823737 2.965090 4.416401 4.130881 4.781422 4.056498 1.771200 0.000000 2.077360 2.209046 1.113610 2.610171 3.547619 2.991618 2.189568 4.521680 4.099169 4.752299 2.719770 2.798386 3.059155 0.000000 4.949804 2.739544 3.887742 2.164902 1.087395 3.415436 4.657015 2.155788 3.886265 3.407453 4.881340 2.376698 3.478012 3.901056 0.000000 2.417952 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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 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 1 O 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 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|23 H 1S|2S 1.13231 0.85950 0.94269 0.91039 1.24689 0.99107 1.21978 0.45381 0.25582 0.44486 1.17423 0.81408 0.72462 0.68271 0.87042 0.93827 0.88308 0.07172 0.26668 0.14674 1.17445 0.81405 0.75097 0.56845 0.91016 0.70799 0.93594 0.06621 -0.00893 0.19479 1.17439 0.81395 0.75951 0.36755 0.89307 0.92270 0.77953 -0.10711 -0.23071 0.15419 1.17437 0.81403 0.75247 0.53593 0.91096 0.92733 0.79098 0.12129 0.18774 0.24474 1.17435 0.81402 0.75260 0.54032 0.91433 0.93900 0.77991 0.05441 0.20007 0.20606 1.17447 0.81403 0.76305 0.44908 0.88286 0.87026 0.83998 0.04770 0.15486 0.13443 1.17439 0.81412 0.75618 0.50288 0.90958 0.93267 0.77885 0.04471 0.10023 0.20724 1.17439 0.81411 0.75510 0.51385 0.91279 0.93044 0.77863 0.02976 0.09524 0.23322 1.17438 0.81415 0.75485 0.51736 0.92324 0.91307 0.78658 0.16023 -0.02045 0.22938 1.17440 0.81425 0.75468 0.57740 0.92369 0.86887 0.84607 0.23819 0.16408 0.22760 0.51209 0.26314 0.50262 0.26049 0.51360 0.26442 0.52107 0.24189 0.51288 0.20360 0.51439 0.22580 0.52032 0.25362 0.52024 0.25314 0.52028 0.25000 0.49617 0.16363 0.51888 0.25925 0.51863 0.25300 1.3873 0.4367 -1.0298 1.7820 -58.3777 -61.4981 -67.3293 -1.1342 0.4251 2.9131 4.0240 0.9036 -4.9276 -1.1342 0.4251 2.9131 -11.4615 -5.3725 -0.2291 -4.7901 -3.4525 -11.3706 1.7024 -3.5702 -9.0805 0.1835 -2107.3575 -487.2443 -182.0184 30.3428 35.0294 11.7407 16.0787 -23.7403 -10.2196 -411.4074 -428.3755 -117.8803 0.6209 -26.2352 15.2283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,7,10,8,9,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:23OCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s2;s2;s3;s5;s6;s7;s8;s9;s10;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420843 0.000000 1.487539 1.548652 0.000000 3.072861 1.523000 2.577994 0.000000 4.375487 2.551929 3.613288 1.418895 0.000000 3.071188 2.565005 3.245458 1.420605 2.440475 0.000000 2.451360 2.545465 1.514006 3.904647 4.803050 4.692623 0.000000 5.362124 3.858352 4.819703 2.465829 1.414260 2.825661 6.117865 0.000000 4.358160 3.862350 4.546129 2.460667 2.816867 1.412342 6.027960 2.443021 0.000000 5.359380 4.374823 5.204894 2.851873 2.448899 2.453913 6.643484 1.413368 1.415209 0.000000 3.533635 3.642794 2.537748 4.880387 5.548161 5.756050 1.356952 6.838345 7.005162 7.482861 0.000000 3.363463 1.105575 2.160529 2.163072 2.624169 3.462279 2.659421 4.035048 4.620641 4.855106 3.511012 0.000000 2.524321 1.107647 2.147689 2.178349 3.322205 2.839675 2.833358 4.533554 4.187835 4.884029 4.109816 1.783197 0.000000 2.137768 2.187102 1.110878 2.729569 3.467027 3.414572 2.158501 4.550148 4.506541 4.990083 2.651047 2.607652 3.067308 0.000000 4.852424 2.748774 3.798360 2.178463 1.097620 3.436065 4.716759 2.177130 3.914474 3.440850 5.292805 2.359177 3.580610 3.623560 0.000000 2.484353 2.758909 3.134133 2.171406 3.428964 1.094264 4.498436 3.919834 2.182678 3.447898 5.656170 3.816482 2.738729 3.512979 4.335711 0.000000 2.768629 2.859042 2.219420 4.334538 5.337482 5.045462 1.100554 6.677105 6.442266 7.153250 2.138145 2.983019 2.715877 3.118687 5.269220 4.717077 0.000000 6.366190 4.729977 5.694140 3.455111 2.178854 3.921842 6.903195 1.096201 3.438915 2.180111 7.502984 4.711435 5.445624 5.337627 2.503387 5.016005 7.499471 0.000000 4.815682 4.738639 5.281204 3.450507 3.913162 2.175170 6.763924 3.437214 1.096304 2.179454 7.774511 5.589876 4.932050 5.273062 5.010771 2.512264 7.128074 4.346473 0.000000 6.360905 5.470876 6.267473 3.947925 3.443702 3.447281 7.718364 2.181607 2.183777 1.096056 8.526480 5.929815 5.959731 5.995545 4.347362 4.354921 8.242707 2.515022 2.514007 0.000000 0.991202 3.291706 2.030061 3.957426 5.185832 3.913100 2.606056 6.136988 5.102312 6.105980 3.416873 4.127675 3.447977 2.412386 5.619783 3.294266 2.995902 7.114605 5.472876 7.065713 0.000000 4.423971 4.538606 3.538743 5.868404 6.519787 6.766036 2.146895 7.844599 8.047703 8.530244 1.095629 4.299824 4.862023 3.744779 6.180679 6.618058 2.494348 8.478246 8.813202 9.583204 4.239324 0.000000 3.855425 3.954539 2.798147 4.938562 5.431075 5.816889 2.145338 6.617232 6.934851 7.291555 1.097920 3.814762 4.648342 2.446707 5.158543 5.839642 3.122361 7.204338 7.719516 8.280969 3.674187 1.867418 0.000000 2.6412950 0.5524779 0.4863628 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3874 LenP2D= 13590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.06D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.607423642414 -462.679233006720 -0.071809364306 -462.811414423614 -0.132181416894 -462.818974471259 -0.007560047644 -462.822048205566 -0.003073734307 -462.822119434357 -0.000071228791 -462.822133059509 -0.000013625152 -462.822137474830 -0.000004415321 -462.822137445044 0.000000029786 -462.822137586779 -0.000000141735 -462.822137614964 -0.000000028185 -462.822137619205 -0.000000004240 -462.822137619253 -0.000000000048 -462.822137619268 -0.000000000015 -462.822137619264 0.000000000004 -462.822137619 15 4.609253250920e+02 -2.207395687050e+03 7.186929709366e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.45792559e-01 1.71823760e-01 -4.05137606e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008540063 -0.020660148 0.010074104 0.000751914 0.006512167 0.010322374 0.004069662 0.002108484 0.002067053 0.006864208 0.001763043 0.006074258 -0.000106660 0.003362161 0.000670115 0.003286976 -0.009364214 -0.000575301 -0.012160964 -0.013834371 0.002917793 -0.005487627 0.009718160 -0.000441622 -0.004967146 -0.007325920 -0.003737989 -0.009713567 -0.000198824 -0.003372982 0.016298132 0.018289998 -0.010255104 -0.001849414 -0.000768752 -0.003436811 0.004062933 0.000672298 -0.005703652 0.001659891 0.008577110 0.003689339 0.003717729 0.004661973 0.002278368 0.001104061 -0.000884259 0.000721514 0.003456142 -0.000623383 0.004336824 -0.003001802 0.004543412 -0.000223659 -0.002551084 -0.004366018 -0.001535011 -0.005666240 0.000353583 -0.001820345 0.008123285 -0.006098694 -0.009362973 0.010156548 0.001048624 0.004948263 -0.009506914 0.002513569 -0.007634555 0.020660148 0.006753562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -462.831108835009 -462.831288777133 -0.000179942124 -462.831289198834 -0.000000421701 -462.831297907702 -0.000008708868 -462.831297652883 0.000000254818 -462.831298172744 -0.000000519861 -462.831298181741 -0.000000008996 -462.831298192419 -0.000000010678 -462.831298192879 -0.000000000460 -462.831298192884 -0.000000000005 -462.831298192893 -0.000000000009 -462.831298193 11 4.603746621729e+02 -2.190305621200e+03 7.104869052833e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761360 -9.957468 -9.912955 -9.906717 -9.906356 -9.899050 -9.898532 -9.897493 -9.897021 -9.896507 -9.890208 -0.926365 -0.768589 -0.726416 -0.692575 -0.663657 -0.640703 -0.571029 -0.536489 -0.514957 -0.510207 -0.467071 -0.450549 -0.411229 -0.401700 -0.394161 -0.389135 -0.365217 -0.360003 -0.351043 -0.328714 -0.320728 -0.311976 -0.295923 -0.288098 -0.274979 -0.246952 -0.222832 -0.215434 -0.208961 -0.043925 -0.028994 -0.026174 0.054857 0.095341 0.099013 0.108397 0.114037 0.123200 0.130135 0.138865 0.140044 0.145742 0.164644 0.169995 0.172597 0.179442 0.190041 0.204672 0.231418 0.240250 0.246245 0.269113 0.279227 0.281190 0.286930 0.303112 0.307486 0.314051 0.325428 0.337132 0.343820 0.359122 0.368723 0.376701 0.379856 0.397793 0.402487 0.410976 0.412902 0.426066 0.431327 0.442857 0.450228 0.479326 0.493552 0.499101 0.513045 0.531905 0.573050 0.591336 0.601770 0.618530 0.639102 0.645531 0.668260 0.699853 0.732550 0.777246 0.794013 0.825616 0.871837 0.893648 0.916711 0.926339 0.946391 0.968334 0.976599 1.021551 1.046546 1.065067 1.071465 1.137592 1.150340 1.162455 1.187797 1.237011 1.285847 1.329931 1.344610 1.417404 1.496749 1.668468 22.310081 22.421104 22.536358 22.564307 22.578335 22.647460 22.670132 22.681743 22.699303 22.787059 41.490182 29.118747 15.960295 15.955860 15.955854 15.956936 15.955773 15.955998 15.956218 15.955183 15.955998 15.954652 2.516237 1.485966 1.580681 1.536497 1.604342 1.625095 1.570114 1.424653 1.450559 1.306102 1.399095 1.013845 1.155336 1.226525 1.391857 1.357041 1.294726 1.274136 1.231972 1.311270 1.221360 1.145193 1.392409 1.394527 1.851596 1.301474 1.915771 1.292112 1.235324 1.433921 1.372026 1.424389 1.422894 1.198765 1.470494 1.223602 1.495903 1.167787 1.207655 1.341519 1.214424 1.207578 1.396747 1.323190 1.255419 1.297953 1.159658 1.485292 0.993785 1.160644 1.157953 1.465689 1.212674 1.307304 1.257588 1.437551 1.286227 1.454873 1.389553 1.658203 1.561637 1.795865 1.642845 1.727002 1.806264 1.661409 1.809490 1.926998 1.826884 1.755019 1.830711 1.885189 2.092626 2.029146 1.981298 1.827353 1.722367 2.259928 2.234888 1.863833 2.759031 2.088765 3.257696 1.996873 1.864709 2.486343 2.483004 2.526186 2.603132 2.806702 2.840952 3.226007 2.976930 2.942247 2.989980 2.957636 2.881256 2.839478 2.943499 2.929745 2.865460 2.623021 2.645624 2.672113 2.563450 2.662602 2.708169 2.710345 2.867915 2.966677 2.915010 4.711750 57.408425 57.399164 57.410369 57.406523 57.403117 57.397586 57.387657 57.390932 57.394742 57.381448 105.851266 4.603746621729D+02 PT1035.700S 2018-02-10T13:18:16.000+01:00 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 O C C C C C C C C C C H H H H H H H H H H H H -0.457128 -0.572558 -0.114073 0.472929 -0.459825 -0.375063 -0.130720 -0.220843 -0.237532 -0.252801 -0.589235 0.224764 0.236896 0.221985 0.237040 0.283513 0.259813 0.226063 0.226627 0.229711 0.340195 0.221867 0.228377 0.00000 -9.89905 -9.89853 -9.89749 -9.89702 -9.89651 -9.89021 -0.92636 -0.76859 -0.72642 -0.69257 -0.66366 -0.64070 -0.57103 -0.53649 -0.51496 -0.51021 -0.46707 -0.45055 -0.41123 -0.40170 -0.39416 -0.38913 -0.36522 -0.36000 -0.35104 -0.32871 -0.32073 -0.31198 -0.29592 -0.28810 -0.27498 -0.24695 -0.22283 -0.21543 -0.20896 -0.04392 -0.02899 -0.02617 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76136 -9.95747 -9.91296 -9.90672 -9.90636 -9.89905 -9.89853 -9.89749 -9.89702 -9.89651 -9.89021 -0.92636 -0.76859 -0.72642 -0.69257 -0.66366 -0.64070 -0.57103 -0.53649 -0.51496 -0.51021 -0.46707 -0.45055 -0.41123 -0.40170 -0.39416 -0.38913 -0.36522 -0.36000 -0.35104 -0.32871 -0.32073 -0.31198 -0.29592 -0.28810 -0.27498 -0.24695 -0.22283 -0.21543 -0.20896 -0.04392 -0.02899 -0.02617 0.05486 0.09534 0.09901 0.10840 0.11404 0.12320 0.13013 0.13887 0.14004 0.14574 0.16464 0.17000 0.17260 0.17944 0.19004 0.20467 0.23142 0.24025 0.24625 0.26911 0.27923 0.28119 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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 23 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 1 O 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 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|23 H 1S|2S 1.13239 0.85945 0.94657 0.92443 1.21625 1.00178 1.20839 0.44209 0.30152 0.42448 1.17425 0.81412 0.72422 0.68497 0.86239 0.93778 0.88258 0.07280 0.27287 0.14997 1.17449 0.81405 0.74838 0.57557 0.89610 0.71053 0.92834 0.07688 0.01467 0.19295 1.17442 0.81398 0.75717 0.39648 0.88315 0.91688 0.77285 -0.10954 -0.25278 0.16747 1.17441 0.81405 0.75204 0.55439 0.90527 0.92228 0.77995 0.11124 0.17884 0.25194 1.17440 0.81403 0.75453 0.55351 0.90840 0.93682 0.76497 0.05711 0.19026 0.21707 1.17450 0.81410 0.76370 0.44538 0.88582 0.80974 0.87774 0.01295 0.17860 0.10520 1.17442 0.81416 0.75542 0.51577 0.90343 0.92860 0.77104 0.04657 0.09047 0.22253 1.17442 0.81414 0.75499 0.52377 0.90555 0.92770 0.76995 0.03029 0.09374 0.23880 1.17442 0.81418 0.75475 0.53186 0.91925 0.90829 0.77478 0.15357 -0.02377 0.23822 1.17447 0.81428 0.75591 0.60225 0.91926 0.80622 0.87907 0.21141 0.21826 0.21159 0.51218 0.26949 0.50797 0.26476 0.51480 0.27416 0.51696 0.25499 0.51263 0.21276 0.51268 0.24134 0.51656 0.26152 0.51648 0.26182 0.51630 0.25871 0.48840 0.16640 0.51228 0.26583 0.51190 0.26644 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 O C C C C C C C C C C H H H H H H H H H H H H -0.457344 -0.575960 -0.131961 0.479916 -0.444416 -0.371097 -0.067735 -0.222405 -0.233346 -0.245558 -0.592706 0.218325 0.227271 0.211038 0.228046 0.274612 0.245976 0.221918 0.221695 0.224991 0.345195 0.221887 0.221658 0.00000 6.45813123e-01 2.87368229e-01 -3.02054092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6415 0.7304 -0.7677 1.9538 -57.0177 -63.1675 -66.2436 -0.1098 0.2373 1.4165 5.1253 -1.0245 -4.1007 -0.1098 0.2373 1.4165 -4.3464 -3.4076 -1.5608 -11.0238 -0.9015 -13.8641 10.6220 -5.0341 -6.0235 0.1298 -2265.7988 -457.5267 -179.4968 25.9979 48.5231 -4.1534 -0.1188 -10.0804 -19.0297 -459.9277 -448.9263 -107.0068 -4.4491 -15.5583 1.2158 0 -462.8312982 5.892E-9 2.067E-5 3.8104996,-0.7617162,-3.0487834,-0.0816678,0.1764397,1.0531235 C01 [X(C10H12O1)] 0.6458131 0.2873682 -0.3020541 @ 0.000075506 0.000038927 0.000015031 0.000001805 -0.000007066 -0.000057005 -0.000076601 -0.000041465 0.000015052 0.000003099 -0.000030612 0.000016900 -0.000014186 0.000018032 -0.000000529 0.000020477 0.000012756 0.000003912 0.000050765 0.000005480 0.000004012 0.000008953 0.000008281 -0.000003928 -0.000022093 0.000003376 -0.000011982 -0.000007206 -0.000015845 -0.000006771 -0.000012345 -0.000032350 0.000012651 0.000001823 -0.000001481 0.000015109 -0.000005080 0.000007244 0.000015213 0.000017822 0.000003729 -0.000004076 -0.000001349 -0.000003573 -0.000001447 -0.000001559 -0.000000269 0.000000567 -0.000014953 0.000005191 0.000007516 -0.000005048 -0.000001750 -0.000003364 0.000002434 -0.000002647 -0.000005639 -0.000000575 -0.000001122 -0.000004399 -0.000036088 0.000002554 -0.000010352 0.000005568 0.000016158 -0.000001847 0.000008832 0.000016452 0.000005376 136.1064 AuxInfo=1/0/N:11,7,10,8,9,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:23OCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s2;s2;s3;s5;s6;s7;s8;s9;s10;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000250464 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,7,10,8,9,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:23OCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s2;s2;s3;s5;s6;s7;s8;s9;s10;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7709.inp" -scrdir="/scratch/" chk=000250464-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 000250464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000133 0.000043 0.099830 0.036138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.403252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.6127547593 134 312 134 40 40 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 23 23 23 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 0 136.1064 AuxInfo=1/0/N:11,7,10,8,9,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:23OCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s2;s2;s3;s5;s6;s7;s8;s9;s10;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420842 0.000000 1.487539 1.548652 0.000000 3.072860 1.523000 2.577994 0.000000 4.375487 2.551930 3.613288 1.418895 0.000000 3.071188 2.565004 3.245457 1.420605 2.440475 0.000000 2.451360 2.545466 1.514006 3.904647 4.803051 4.692623 0.000000 5.362124 3.858353 4.819704 2.465829 1.414261 2.825661 6.117866 0.000000 4.358160 3.862351 4.546130 2.460667 2.816867 1.412343 6.027961 2.443021 0.000000 5.359380 4.374823 5.204894 2.851873 2.448899 2.453914 6.643484 1.413367 1.415210 0.000000 3.533635 3.642794 2.537747 4.880387 5.548161 5.756050 1.356952 6.838345 7.005163 7.482861 0.000000 3.363463 1.105576 2.160529 2.163072 2.624169 3.462279 2.659422 4.035048 4.620643 4.855107 3.511012 0.000000 2.524321 1.107646 2.147689 2.178349 3.322206 2.839675 2.833358 4.533554 4.187836 4.884029 4.109816 1.783197 0.000000 2.137767 2.187102 1.110878 2.729569 3.467027 3.414571 2.158502 4.550148 4.506541 4.990083 2.651048 2.607652 3.067307 0.000000 4.852423 2.748774 3.798360 2.178462 1.097619 3.436064 4.716759 2.177130 3.914474 3.440850 5.292805 2.359178 3.580610 3.623559 0.000000 2.484353 2.758908 3.134133 2.171406 3.428964 1.094264 4.498437 3.919833 2.182678 3.447898 5.656170 3.816482 2.738729 3.512978 4.335710 0.000000 2.768629 2.859042 2.219420 4.334539 5.337482 5.045462 1.100554 6.677105 6.442267 7.153250 2.138145 2.983019 2.715877 3.118687 5.269220 4.717077 0.000000 6.366190 4.729977 5.694141 3.455111 2.178854 3.921842 6.903195 1.096201 3.438915 2.180110 7.502984 4.711435 5.445623 5.337627 2.503387 5.016004 7.499471 0.000000 4.815682 4.738639 5.281204 3.450507 3.913163 2.175171 6.763925 3.437213 1.096303 2.179455 7.774512 5.589877 4.932051 5.273062 5.010770 2.512264 7.128074 4.346473 0.000000 6.360905 5.470876 6.267474 3.947925 3.443702 3.447281 7.718365 2.181607 2.183776 1.096056 8.526481 5.929816 5.959732 5.995544 4.347362 4.354920 8.242707 2.515022 2.514007 0.000000 0.991202 3.291706 2.030061 3.957426 5.185832 3.913100 2.606057 6.136989 5.102312 6.105980 3.416874 4.127676 3.447977 2.412386 5.619783 3.294266 2.995903 7.114605 5.472876 7.065714 0.000000 4.423971 4.538606 3.538742 5.868404 6.519787 6.766035 2.146894 7.844599 8.047704 8.530244 1.095628 4.299824 4.862023 3.744779 6.180679 6.618058 2.494348 8.478245 8.813202 9.583204 4.239324 0.000000 3.855424 3.954539 2.798147 4.938561 5.431075 5.816889 2.145337 6.617232 6.934852 7.291555 1.097920 3.814762 4.648341 2.446708 5.158543 5.839641 3.122360 7.204338 7.719516 8.280970 3.674187 1.867417 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:11,7,10,8,9,5,6,2,4,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:23OCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s3;s5;s6;s8s9;s7;s2;s2;s3;s5;s6;s7;s8;s9;s10;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6412952 0.5524778 0.4863628 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= 4095 NPrTT= 20770 LenC2= 3874 LenP2D= 13590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.06D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.632731898372 -462.694717227691 -0.061985329319 -462.815487547715 -0.120770320025 -462.824899964369 -0.009412416654 -462.830811668594 -0.005911704224 -462.831197833063 -0.000386164469 -462.831212423778 -0.000014590715 -462.831214006331 -0.000001582553 -462.831287839508 -0.000073833177 -462.831287850143 -0.000000010635 -462.831287952250 -0.000000102107 -462.831287985729 -0.000000033479 -462.831287990804 -0.000000005076 -462.831287990885 -0.000000000080 -462.831287990901 -0.000000000016 -462.831287991 15 4.603746329820e+02 -2.190305486355e+03 7.104868106232e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.26D+02 7.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 5.22D+01 1.46D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 2.38D-01 5.81D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 3.82D-05 5.83D-04. 37 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 7.21D-09 9.45D-06. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 3.79D-13 4.89D-08. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 1.99D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.971 8.861 107.418 -6.471 4.316 68.960 235.158 20.344 218.780 -17.091 16.048 117.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.400S 2018-02-10T13:21:10.000+01:00 -18.76135 -9.95747 -9.91296 -9.90672 -9.90636 -9.89905 -9.89854 -9.89750 -9.89702 -9.89651 -9.89022 -0.92636 -0.76859 -0.72642 -0.69258 -0.66366 -0.64070 -0.57103 -0.53649 -0.51496 -0.51021 -0.46707 -0.45055 -0.41123 -0.40170 -0.39416 -0.38914 -0.36522 -0.36000 -0.35104 -0.32872 -0.32073 -0.31198 -0.29592 -0.28810 -0.27498 -0.24695 -0.22283 -0.21543 -0.20896 -0.04392 -0.02899 -0.02618 0.05486 0.09533 0.09901 0.10839 0.11404 0.12320 0.13013 0.13886 0.14004 0.14574 0.16464 0.16999 0.17260 0.17944 0.19004 0.20467 0.23142 0.24025 0.24624 0.26911 0.27922 0.28118 0.28692 0.30311 0.30746 0.31404 0.32541 0.33714 0.34383 0.35913 0.36872 0.37669 0.37986 0.39778 0.40247 0.41096 0.41286 0.42603 0.43133 0.44286 0.45020 0.47935 0.49355 0.49908 0.51307 0.53189 0.57306 0.59131 0.60177 0.61851 0.63909 0.64554 0.66832 0.69986 0.73254 0.77724 0.79400 0.82561 0.87183 0.89365 0.91671 0.92634 0.94639 0.96833 0.97659 1.02157 1.04654 1.06507 1.07146 1.13759 1.15033 1.16245 1.18779 1.23702 1.28583 1.32993 1.34462 1.41739 1.49674 1.66846 22.31008 22.42110 22.53635 22.56430 22.57833 22.64746 22.67013 22.68174 22.69930 22.78705 41.49019 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 O C C C C C C C C C C H H H H H H H H H H H H -0.457362 -0.576033 -0.131849 0.479946 -0.444424 -0.371147 -0.067748 -0.222393 -0.233387 -0.245548 -0.592694 0.218348 0.227280 0.210999 0.228054 0.274649 0.245965 0.221907 0.221716 0.224990 0.345191 0.221892 0.221649 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.112171 -0.130404 0.079151 0.479946 -0.216370 -0.096499 0.178217 -0.000486 -0.011671 -0.020558 -0.149153 0.00000 -6.37740549e-01 -2.66995512e-01 -3.36378343e-01 1.46971193e+02 8.86134462e+00 1.07417834e+02 -6.47142275e+00 4.31596951e+00 6.89603526e+01 -14.0350 -3.4219 0.0001 0.0005 0.0005 6.9266 23.6208 52.5223 87.2562 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 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|A|A|A 23.2145 52.5024 87.2420 119.7357 238.2491 258.8964 280.6974 319.6625 341.6470 384.6568 404.0122 459.2469 535.9760 579.9774 617.5445 683.7508 704.2548 756.2304 813.3569 829.9169 853.7387 904.5654 933.1772 960.1689 975.8348 984.9789 990.0965 994.4376 1007.5423 1016.4438 1028.2243 1081.8355 1133.2130 1168.8454 1172.7526 1189.0636 1213.8516 1248.1606 1265.8424 1287.7817 1312.2233 1332.2531 1353.4751 1382.1137 1429.4650 1439.5352 1454.3226 1483.5466 1591.4487 1613.9803 1649.6054 2968.2214 2992.8093 3056.2368 3084.4713 3100.0406 3112.4098 3123.4605 3137.1068 3154.4195 3168.2585 3196.5003 3557.6589 3.9167 3.7259 3.8560 3.0680 3.2455 2.5621 3.8840 1.2274 1.9812 2.4645 2.8191 2.8864 2.8917 4.2207 6.1490 1.8897 1.8171 1.7697 3.8146 2.9817 1.2460 1.4613 1.5069 1.3011 1.4098 2.9684 4.3293 1.4209 1.1584 2.3709 2.1625 1.5887 2.0134 1.1332 1.1193 1.1216 2.4614 1.2054 1.3039 1.2776 1.3364 1.2439 1.4895 7.1036 1.2139 2.0162 1.1577 2.3032 6.0369 6.1121 4.5928 1.0844 1.0615 1.1006 1.0607 1.0931 1.0863 1.0871 1.0932 1.0974 1.0981 1.1140 1.0662 0.0012 0.0061 0.0173 0.0259 0.1085 0.1012 0.1803 0.0739 0.1362 0.2148 0.2711 0.3587 0.4894 0.8365 1.3816 0.5205 0.5310 0.5963 1.4868 1.2100 0.5351 0.7045 0.7732 0.7068 0.7910 1.6968 2.5005 0.8279 0.6928 1.4432 1.3471 1.0955 1.5234 0.9122 0.9070 0.9343 2.1368 1.1065 1.2310 1.2484 1.3558 1.3008 1.6077 7.9949 1.4614 2.4617 1.4426 2.9867 9.0084 9.3808 7.3636 5.6291 5.6018 6.0572 5.9455 6.1896 6.2001 6.2488 6.3386 6.4335 6.4942 6.7062 7.9506 0.1055 1.2603 0.2522 1.0860 0.3841 5.3666 2.7997 115.9923 7.9524 27.4272 0.1956 6.1011 16.0291 9.4260 0.3268 18.5909 54.8146 43.9756 5.5329 22.3480 0.2808 8.8610 7.2153 85.7736 1.3550 36.7958 2.3387 0.3426 11.9262 32.8023 10.6897 12.7602 2.4132 4.5034 7.3212 0.5591 0.6693 29.4351 0.2780 8.6484 0.5677 1.2377 13.7850 0.0596 16.5369 6.3560 15.0281 21.7420 0.9467 8.2556 7.3705 27.1333 32.4295 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