Gaussian 09 GINC-KIMIK2020 CBGUSER 000290091 EM64L-G09RevD.01 12-Apr-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 184.10459999999995 0 1 AuxInfo=1/0/N:14,10,8,11,7,6,5,9,12,13,2,3,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s9s10;s2s6;s3s4s12;s1;s6;s6;s7;s8;s10;s11;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4088.inp" -scrdir="/scratch/" chk=000290091.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R24 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 14 14 14 9 14 12 13 24 13 6 7 8 12 15 16 9 17 10 18 11 11 19 20 13 21 22 23 1.3759 1.4485 1.1952 1.3671 0.9977 1.2018 1.506 1.3937 1.4067 1.5025 1.1181 1.1163 1.4105 1.087 1.3951 1.0866 1.4003 1.3992 1.091 1.0837 1.5564 1.0981 1.0938 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 6 6 7 5 5 5 12 12 15 5 5 9 5 5 10 1 1 7 8 8 11 9 9 10 2 2 6 3 3 4 1 1 1 21 21 22 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 24 7 8 8 12 15 16 15 16 16 9 17 17 10 18 18 7 11 11 11 19 19 10 20 20 6 13 13 4 12 12 21 22 23 22 23 23 117.9435 113.1468 119.7747 119.6554 120.5655 113.0174 110.7233 109.6935 108.61 110.0734 104.3671 118.4236 122.3918 119.181 119.7683 120.236 119.9897 112.4092 125.5914 121.9986 121.0917 119.6363 119.272 118.1514 121.7487 120.0993 129.0623 119.7104 111.2202 122.0704 108.939 128.9752 101.7213 110.336 110.3232 110.9553 111.0233 112.0292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 24 24 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 16 16 5 5 17 17 5 5 18 18 1 1 7 7 8 8 19 19 2 2 6 6 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 9 9 14 14 14 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 7 11 21 22 23 4 12 12 15 16 12 15 16 9 17 9 17 10 18 10 18 2 13 2 13 2 13 1 11 1 11 11 19 11 19 10 20 10 20 9 20 9 20 3 4 3 4 -178.6284 1.6936 179.2351 61.4321 -62.8893 -3.6721 177.636 103.5877 -18.5152 -133.1729 -77.1735 160.7236 46.066 179.2968 -1.3922 0.065 179.376 -179.4272 1.4609 -0.1945 -179.3064 -3.7666 175.2418 119.5133 -61.4783 -126.7955 52.2129 -179.7771 -0.0858 0.8892 -179.4195 0.3467 -179.6337 179.4608 -0.5195 179.8793 -0.4273 0.2303 179.9237 -0.3601 179.9412 179.6203 -0.0783 -97.9285 83.4974 82.958 -95.6161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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= 5460 NPrTT= 28290 LenC2= 4908 LenP2D= 16716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.94D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00069 0.00614 0.01032 0.01526 0.01935 0.02012 0.02028 0.02054 0.02073 0.02092 0.02100 0.02127 0.02131 0.02147 0.02514 0.04615 0.04948 0.06040 0.09932 0.10337 0.10594 0.13771 0.15162 0.15962 0.15998 0.16002 0.16004 0.16029 0.16045 0.16696 0.19788 0.21879 0.22190 0.23373 0.23520 0.24572 0.25093 0.25287 0.25711 0.26058 0.29404 0.30686 0.31705 0.31859 0.32090 0.33911 0.34389 0.34458 0.34738 0.35163 0.35305 0.35626 0.36397 0.39787 0.41581 0.42051 0.44634 0.45071 0.45992 0.46505 0.47642 0.48346 0.52355 0.86970 1.01637 RFO step: Lambda=-1.45494391D-08. 1 2 3 0.00211195 0.00000267 0.00000000 0.00000170 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 R24 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 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 2.65431 2.76720 2.35986 2.64967 1.88297 2.34930 2.86836 2.66439 2.68532 2.88571 2.09103 2.09996 2.67895 2.07016 2.66094 2.06885 2.67470 2.67439 2.07054 2.06728 2.94715 2.07847 2.09291 2.09317 2.04992 1.91820 2.08850 2.11292 2.08157 2.01674 1.94545 1.94104 1.87782 1.85500 1.81448 2.10432 2.11720 2.06166 2.09274 2.09615 2.09417 2.00726 2.17605 2.09987 2.11478 2.08955 2.07885 2.07309 2.11903 2.09107 2.19389 2.05535 2.03391 2.15375 1.94110 2.18834 1.83498 1.94325 1.94378 1.91423 1.91415 1.91204 -3.13116 0.01179 3.13303 1.06137 -1.07832 0.00028 -3.14053 2.11842 -0.03227 -2.04837 -1.04441 3.08809 1.07198 3.12065 -0.02301 -0.00009 3.13944 -3.11949 0.03949 0.00094 -3.12326 0.08080 -3.06894 2.26675 -0.88300 -2.08133 1.05211 3.14107 -0.00181 0.00148 -3.14140 0.00009 -3.13793 3.12432 -0.01371 -3.14021 -0.00122 0.00281 -3.14139 -0.00196 -3.14100 3.13608 -0.00295 3.11760 -0.02319 -0.01651 3.12589 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00013 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00009 0.00010 -0.00001 0.00017 -0.00006 -0.00002 0.00001 -0.00006 -0.00007 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00006 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00015 -0.00018 0.00012 0.00012 0.00012 0.00000 0.00004 0.00289 0.00279 0.00293 0.00270 0.00260 0.00274 -0.00027 -0.00025 -0.00008 -0.00007 0.00026 0.00034 0.00008 0.00016 0.00014 0.00012 0.00020 0.00017 0.00009 0.00006 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00009 -0.00008 0.00009 0.00001 0.00005 -0.00002 -0.00006 0.00001 -0.00007 0.00001 -0.00068 -0.00064 -0.00065 -0.00062 -0.00002 0.00000 0.00001 0.00007 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00008 0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00006 0.00007 -0.00011 0.00011 -0.00005 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00003 -0.00002 -0.00005 0.00007 0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00016 -0.00025 0.00021 0.00019 0.00024 -0.00004 -0.00009 0.00066 0.00083 0.00089 0.00037 0.00053 0.00059 -0.00013 -0.00013 0.00016 0.00016 0.00013 0.00016 -0.00016 -0.00014 -0.00092 -0.00074 -0.00105 -0.00087 -0.00111 -0.00093 -0.00009 -0.00001 -0.00009 0.00000 0.00001 0.00008 -0.00002 0.00006 -0.00005 0.00007 -0.00015 -0.00002 0.00015 0.00003 0.00007 -0.00004 0.00045 0.00040 0.00029 0.00024 0.00001 0.00000 0.00004 0.00012 0.00001 -0.00005 -0.00001 0.00002 -0.00001 -0.00011 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00008 0.00001 0.00000 -0.00001 -0.00004 -0.00006 -0.00006 0.00008 -0.00003 0.00021 -0.00012 0.00005 -0.00010 0.00005 -0.00013 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00011 -0.00007 -0.00003 -0.00005 -0.00002 0.00007 0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00031 -0.00044 0.00033 0.00031 0.00036 -0.00003 -0.00005 0.00355 0.00362 0.00382 0.00306 0.00313 0.00333 -0.00039 -0.00038 0.00008 0.00009 0.00040 0.00050 -0.00009 0.00002 -0.00077 -0.00062 -0.00086 -0.00071 -0.00102 -0.00087 -0.00011 0.00001 -0.00012 0.00000 0.00000 0.00008 -0.00010 -0.00002 0.00003 0.00008 -0.00010 -0.00005 0.00009 0.00004 0.00001 -0.00004 -0.00023 -0.00024 -0.00036 -0.00038 2.65432 2.76720 2.35990 2.64979 1.88298 2.34925 2.86835 2.66441 2.68531 2.88559 2.09107 2.09997 2.67895 2.07016 2.66093 2.06884 2.67467 2.67439 2.07054 2.06728 2.94706 2.07848 2.09291 2.09316 2.04988 1.91813 2.08845 2.11299 2.08154 2.01695 1.94533 1.94109 1.87772 1.85505 1.81435 2.10434 2.11718 2.06167 2.09274 2.09619 2.09413 2.00729 2.17603 2.09987 2.11481 2.08953 2.07884 2.07306 2.11904 2.09108 2.19400 2.05528 2.03388 2.15370 1.94108 2.18840 1.83502 1.94324 1.94375 1.91422 1.91417 1.91203 -3.13148 0.01135 3.13335 1.06168 -1.07796 0.00025 -3.14058 2.12197 -0.02865 -2.04455 -1.04135 3.09122 1.07531 3.12025 -0.02339 -0.00001 3.13953 -3.11910 0.03999 0.00086 -3.12324 0.08003 -3.06956 2.26590 -0.88370 -2.08235 1.05124 3.14096 -0.00180 0.00136 -3.14140 0.00009 -3.13785 3.12421 -0.01373 -3.14017 -0.00113 0.00271 -3.14143 -0.00187 -3.14096 3.13609 -0.00299 3.11737 -0.02343 -0.01687 3.12551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.007635 0.002112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.736444e-08 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 R24 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 14 14 14 9 14 12 13 24 13 6 7 8 12 15 16 9 17 10 18 11 11 19 20 13 21 22 23 1.4046 1.4643 1.2488 1.4021 0.9964 1.2432 1.5179 1.4099 1.421 1.527 1.1065 1.1112 1.4176 1.0955 1.4081 1.0948 1.4154 1.4152 1.0957 1.094 1.5596 1.0999 1.1075 1.1077 -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 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 9 13 6 6 7 5 5 5 12 12 15 5 5 9 5 5 10 1 1 7 8 8 11 9 9 10 2 2 6 3 3 4 1 1 1 21 21 22 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 24 7 8 8 12 15 16 15 16 16 9 17 17 10 18 18 7 11 11 11 19 19 10 20 20 6 13 13 4 12 12 21 22 23 22 23 23 117.4519 109.9045 119.6625 121.0613 119.2651 115.5507 111.466 111.2134 107.591 106.2834 103.962 120.5687 121.3067 118.1245 119.9053 120.1003 119.9869 115.0077 124.6785 120.3137 121.1678 119.7223 119.1096 118.7791 121.4113 119.8094 125.7009 117.763 116.5345 123.4007 111.2167 125.3826 105.1365 111.3401 111.3701 109.677 109.6728 109.552 -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 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 14 14 9 9 9 24 24 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 16 16 5 5 17 17 5 5 18 18 1 1 7 7 8 8 19 19 2 2 6 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 9 9 14 14 14 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 7 11 21 22 23 4 12 12 15 16 12 15 16 9 17 9 17 10 18 10 18 2 13 2 13 2 13 1 11 1 11 11 19 11 19 10 20 10 20 9 20 9 20 3 4 3 -179.4024 0.6752 179.5092 60.812 -61.7831 0.0159 -179.939 121.3766 -1.8487 -117.3629 -59.8403 176.9343 61.4201 178.7999 -1.3184 -0.0051 179.8765 -178.7337 2.2626 0.0541 -178.9496 4.6298 -175.8375 129.8754 -50.592 -119.2513 60.2814 179.9701 -0.1039 0.0848 -179.9892 0.0054 -179.7901 179.0102 -0.7853 -179.9207 -0.0698 0.1609 -179.9882 -0.1126 -179.9659 179.6841 -0.1692 178.6252 -1.3286 -0.9459 -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 0 184.10459999999995 AuxInfo=1/0/N:14,10,8,11,7,6,5,9,12,13,2,3,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s9s10;s2s6;s3s4s12;s1;s6;s6;s7;s8;s10;s11;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.660911 0.000000 7.156241 3.137026 0.000000 8.057422 3.188739 2.249047 0.000000 3.604200 2.882170 4.470177 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13228 0.85938 0.94377 0.89145 1.00780 1.14731 1.29598 0.16489 0.35650 0.46612 1.13249 0.85914 0.98299 0.83928 1.33302 0.94217 1.11930 0.39564 0.31708 0.18553 1.13232 0.85943 0.95231 0.86972 1.10493 1.11800 1.24206 0.32690 0.30864 0.49132 1.13248 0.85919 0.97859 0.82921 1.16877 1.19825 1.03714 0.28922 0.32237 0.35783 1.17436 0.81397 0.75656 0.35723 0.88865 0.92438 0.78740 -0.17315 -0.24569 0.16237 1.17419 0.81406 0.72278 0.73963 0.89028 0.93375 0.89239 0.09343 0.27934 0.15284 1.17430 0.81399 0.74810 0.55649 0.90410 0.93765 0.80674 0.14189 0.22311 0.24956 1.17432 0.81406 0.74852 0.53559 0.92498 0.91703 0.80056 0.13055 0.11793 0.23460 1.17444 0.81396 0.78030 0.28609 0.88846 0.84124 0.81836 -0.08292 -0.04689 0.17578 1.17439 0.81408 0.75520 0.52174 0.92008 0.93157 0.76612 -0.02643 0.12779 0.22882 1.17427 0.81412 0.74538 0.52718 0.94034 0.89941 0.82127 0.14880 0.05055 0.27319 1.17458 0.81383 0.79891 0.32523 0.90584 0.68103 0.90240 0.05676 0.14892 0.02037 1.17460 0.81376 0.81290 0.27139 0.92969 0.80103 0.73497 0.13895 0.07448 0.17661 1.17432 0.81428 0.75160 0.68081 0.70625 0.98436 0.96171 0.06302 0.22426 0.17910 0.49951 0.22505 0.50002 0.23349 0.51505 0.22087 0.51961 0.24123 0.51854 0.25562 0.51940 0.23109 0.51407 0.24168 0.51665 0.25789 0.51715 0.26037 0.46747 0.14893 -2.1171 0.8690 -2.2041 3.1774 -61.6322 -78.8825 -86.2384 9.4890 -8.9708 -0.9451 13.9522 -3.2982 -10.6540 9.4890 -8.9708 -0.9451 -53.1855 13.8865 -26.8912 -1.0567 75.9524 -10.6351 6.2623 11.3479 -3.4713 -1.4755 -3376.7607 -627.3739 -259.4515 329.6378 -120.4489 98.3276 15.9872 -46.6554 36.3944 -743.2861 -718.3086 -155.2716 -6.0934 -27.9452 25.1131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,10,8,11,7,6,5,9,12,13,2,3,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s9s10;s2s6;s3s4s12;s1;s6;s6;s7;s8;s10;s11;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.138399 0.000000 7.372971 3.582342 0.000000 8.306243 2.862685 2.330391 0.000000 3.691781 2.933610 4.265457 5.058529 0.000000 4.908673 2.473252 2.749908 3.799226 1.517869 0.000000 2.380365 4.015128 5.093406 6.049190 1.409935 2.531811 0.000000 4.226408 3.121807 5.162903 5.604415 1.421009 2.559088 2.442548 0.000000 1.404602 4.980572 6.486085 7.305022 2.455739 3.841242 1.417638 2.825632 0.000000 3.758287 4.284340 6.529494 6.931637 2.448925 3.847063 2.812311 1.408107 2.436168 0.000000 2.497706 5.103068 7.113330 7.699244 2.849098 4.366706 2.457343 2.459341 1.415390 1.415227 0.000000 5.970703 1.248786 2.445608 2.494610 2.575896 1.527050 3.663086 3.187619 4.870588 4.513247 5.227952 0.000000 7.276031 2.409587 1.402147 1.243196 3.989857 2.625252 4.969677 4.680255 6.277998 6.040990 6.744050 1.559563 0.000000 1.464340 7.281242 8.789098 9.625116 4.905862 6.242668 3.722187 5.134683 2.452264 4.301916 2.888202 7.252726 8.627402 0.000000 4.849437 3.197133 2.533760 3.977011 2.181190 1.106524 2.628089 3.478472 4.043706 4.629211 4.873179 2.139535 2.781195 6.276920 0.000000 5.575068 3.132846 2.642355 4.021411 2.181621 1.111250 3.254762 2.896133 4.478026 4.213008 4.873520 2.125644 2.834953 6.869641 1.747179 0.000000 2.546367 4.444972 4.905745 6.066743 2.189329 2.757195 1.095483 3.447128 2.161923 3.907381 3.435339 3.903022 4.971789 4.007828 2.387159 3.508539 0.000000 5.320875 2.857696 5.005919 5.215727 2.185922 2.776109 3.436783 1.094790 3.920298 2.173086 3.447556 3.034439 4.409677 6.206509 3.847873 2.870392 4.359376 0.000000 4.658471 4.846938 7.308896 7.535099 3.441154 4.727734 3.907988 2.170980 3.427200 1.095683 2.170738 5.229870 6.735223 4.959786 5.600973 4.982744 5.003021 2.498557 0.000000 2.793508 6.082633 8.207202 8.745534 3.942952 5.460588 3.456928 3.444465 2.194092 2.176898 1.093960 6.290035 7.818102 2.590226 5.948911 5.944763 4.345515 4.341575 2.492096 0.000000 2.048207 8.080477 9.364918 10.284300 5.724820 6.954090 4.428216 6.112489 3.329122 5.367488 3.960825 7.987333 9.282806 1.099881 6.837769 7.603466 4.471384 7.198629 6.055984 3.684045 0.000000 2.133364 7.188466 9.112445 9.688462 5.132877 6.525653 4.087509 5.183248 2.772792 4.224370 2.872113 7.348249 8.782175 1.107522 6.665273 7.234743 4.502515 6.206878 4.749944 2.384896 1.804629 0.000000 2.133841 7.701434 9.146453 10.083817 5.145928 6.532199 4.098435 5.195844 2.780199 4.233694 2.877188 7.639160 9.039427 1.107659 6.657462 7.007916 4.513373 6.225214 4.759303 2.383097 1.804694 1.809590 0.000000 8.308406 4.358094 0.996425 2.427852 5.261483 3.746313 6.061198 6.138798 7.462095 7.514138 8.108849 3.321496 1.977422 9.737451 3.467740 3.579391 5.808617 5.924607 8.272202 9.202639 10.278404 10.069269 10.110549 0.000000 1.7668683 0.2781302 0.2576155 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= 155 155 155 155 155 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 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 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= 5460 NPrTT= 28290 LenC2= 4885 LenP2D= 16583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.05D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.764891803023 -686.664984998301 0.099906804722 -686.976751474476 -0.311766476174 -686.983836691574 -0.007085217098 -687.062383504948 -0.078546813374 -687.068942812609 -0.006559307661 -687.070221831108 -0.001279018499 -687.070268307674 -0.000046476567 -687.070280647629 -0.000012339955 -687.070247250105 0.000033397524 -687.070247243047 0.000000007058 -687.070247419388 -0.000000176341 -687.070247454641 -0.000000035253 -687.070247466652 -0.000000012011 -687.070247467782 -0.000000001130 -687.070247467857 -0.000000000076 -687.070247467844 0.000000000013 -687.070247467858 -0.000000000014 -687.070247468 18 6.847393485552e+02 -3.267217890532e+03 1.065591530423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.32946783e-01 3.41898117e-01 -8.67175509e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003782380 0.011353839 -0.001671557 -0.026934210 -0.004086517 0.079779335 -0.001136573 0.030669616 -0.003196565 0.043852845 -0.060134708 -0.002198997 0.008540801 0.002849481 -0.007335984 -0.010990179 0.000691144 -0.015333662 -0.002108524 -0.007979742 0.002949797 0.001606027 -0.003859056 0.001797666 0.007950315 0.008237001 -0.003344745 -0.001192726 -0.011461711 0.002963966 -0.004418183 0.000709349 0.000960991 0.041595773 0.002171932 -0.073029086 -0.037453157 0.035729818 0.003864522 0.003470068 0.012867336 -0.003527513 0.001897286 -0.003856697 0.005392061 0.003064222 0.002492161 0.005280976 0.000586519 0.004335399 -0.001509829 0.004323905 -0.004516242 -0.000265729 -0.001142917 -0.003060030 0.000765728 -0.006712957 -0.000799456 0.001312018 -0.008028768 -0.001018590 0.001804273 -0.004832828 -0.003102120 0.007032468 -0.007186894 -0.005333951 -0.002890289 -0.000967467 -0.002898256 0.000400155 0.079779335 0.018654256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.085575819006 -687.085751630076 -0.000175811070 -687.085751599941 0.000000030136 -687.085751708162 -0.000000108221 -687.085750159828 0.000001548334 -687.085748867340 0.000001292488 -687.085750422552 -0.000001555212 -687.085750430161 -0.000000007609 -687.085750454837 -0.000000024676 -687.085750457440 -0.000000002603 -687.085750457586 -0.000000000146 -687.085750457587 -0.000000000001 -687.085750458 12 6.839081319712e+02 -3.241612037927e+03 1.053358941748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837585 -18.795586 -18.793578 -18.791755 -10.059753 -10.024417 -9.965936 -9.952490 -9.927959 -9.923233 -9.909268 -9.907544 -9.904614 -9.900390 -1.043484 -0.988588 -0.968993 -0.963216 -0.782431 -0.728545 -0.687656 -0.675555 -0.632719 -0.623923 -0.550373 -0.539858 -0.520725 -0.478894 -0.458235 -0.445242 -0.437530 -0.434621 -0.424635 -0.413924 -0.398773 -0.394007 -0.386169 -0.371501 -0.368966 -0.365004 -0.342794 -0.334121 -0.320222 -0.317793 -0.301020 -0.281254 -0.275426 -0.264309 -0.234676 -0.222144 -0.193861 -0.133953 -0.039701 -0.029292 -0.018398 0.016288 0.042193 0.082524 0.089937 0.094209 0.107593 0.117029 0.130526 0.141091 0.147650 0.152839 0.163630 0.166663 0.168449 0.173867 0.183968 0.198638 0.217602 0.225263 0.229998 0.236127 0.243764 0.260134 0.271201 0.278456 0.294966 0.299340 0.311018 0.320799 0.333485 0.341589 0.357785 0.363839 0.366917 0.374014 0.387190 0.395835 0.404207 0.415615 0.424653 0.430204 0.433598 0.443881 0.456614 0.465317 0.492699 0.504155 0.519915 0.538751 0.562600 0.587291 0.599101 0.617732 0.621653 0.626876 0.651311 0.672219 0.697452 0.715393 0.746289 0.758895 0.773425 0.779778 0.795997 0.800243 0.836336 0.854926 0.869722 0.882930 0.923994 0.941430 0.944260 0.972652 1.008743 1.025418 1.035940 1.042949 1.065126 1.076634 1.109972 1.139798 1.164157 1.203540 1.264205 1.347651 1.386733 1.468270 1.550474 1.634634 1.676257 1.777531 22.271533 22.380335 22.500490 22.511040 22.540687 22.553480 22.639237 22.663276 22.701519 22.780944 41.423450 41.495136 41.508565 41.555548 29.116139 29.116780 29.116566 29.116460 15.956585 15.956201 15.956866 15.958348 15.954290 15.955815 15.955674 15.954778 15.953605 15.954765 2.514600 2.684604 2.538556 2.879640 1.528768 1.569934 1.642985 1.707354 1.642053 1.744138 1.531713 1.773672 1.766646 1.385082 1.485755 1.283314 1.761567 2.053479 1.499321 1.162596 1.640472 1.408748 1.785431 1.559078 1.849714 1.913912 1.596286 1.175245 1.532852 1.564914 2.401810 2.063483 1.535233 2.498174 1.953751 1.604985 1.691325 2.218385 1.437139 1.596399 2.316888 1.617295 1.902393 1.333555 1.199688 1.575719 1.468754 2.538532 1.454354 1.618996 1.455288 1.566452 1.356951 1.194362 1.610025 1.595288 1.578807 1.844411 1.841730 1.089714 1.092204 1.225855 1.414946 1.537289 1.459485 1.199067 2.074124 1.478244 1.450436 1.573028 2.443399 1.403115 1.601317 1.438119 1.973226 1.611643 1.918247 1.993830 2.055485 1.830697 1.933436 1.701972 2.181873 2.112561 2.494023 2.268111 2.745032 1.697898 2.017009 2.397527 2.507008 2.583150 2.240711 2.980353 2.624305 2.460760 2.127024 1.971354 2.611921 2.674310 2.631763 2.745234 2.548182 2.650535 2.568175 2.699762 2.740463 2.952903 2.786567 2.857346 2.835327 2.892664 2.913254 2.808205 2.980729 2.990814 2.741501 2.501702 2.708574 2.954793 2.633313 2.820735 2.896660 2.627015 2.690466 2.795171 2.911574 2.964199 4.768944 5.102055 5.138689 5.392981 57.414201 57.410316 57.387708 57.390414 57.406632 57.409004 57.400337 57.385607 57.397427 57.382558 105.854078 105.844043 105.843268 105.841700 6.839081319712D+02 PT2345.500S 2018-04-12T17:50:10.000+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 O O O O C C C C C C C C C C H H H H H H H H H H -0.265477 -0.106640 -0.405630 -0.173036 0.553917 -0.692693 -0.555950 -0.398136 0.351184 -0.213360 -0.394509 0.172117 0.071615 -0.539689 0.275438 0.266486 0.264078 0.239168 0.225843 0.249509 0.244247 0.225450 0.222475 0.383593 0.00000 -10.02442 -9.96594 -9.95249 -9.92796 -9.92323 -9.90927 -9.90754 -9.90461 -9.90039 -1.04348 -0.98859 -0.96899 -0.96322 -0.78243 -0.72855 -0.68766 -0.67556 -0.63272 -0.62392 -0.55037 -0.53986 -0.52072 -0.47889 -0.45823 -0.44524 -0.43753 -0.43462 -0.42463 -0.41392 -0.39877 -0.39401 -0.38617 -0.37150 -0.36897 -0.36500 -0.34279 -0.33412 -0.32022 -0.31779 -0.30102 -0.28125 -0.27543 -0.26431 -0.23468 -0.22214 -0.19386 -0.13395 -0.03970 -0.02929 -0.01840 0.01629 0.04219 0.08252 0.08994 0.09421 0.10759 0.11703 0.13053 0.14109 0.14765 0.15284 0.16363 0.16666 0.16845 0.17387 0.18397 0.19864 0.21760 0.22526 0.23000 0.23613 0.24376 0.26013 0.27120 0.27846 0.29497 0.29934 0.31102 0.32080 0.33348 0.34159 0.35778 0.36384 0.36692 0.37401 0.38719 0.39583 0.40421 0.41562 0.42465 0.43020 0.43360 0.44388 0.45661 0.46532 0.49270 0.50416 0.51992 0.53875 0.56260 0.58729 0.59910 0.61773 0.62165 0.62688 0.65131 0.67222 0.69745 0.71539 0.74629 0.75890 0.77342 0.77978 0.79600 0.80024 0.83634 0.85493 0.86972 0.88293 0.92399 0.94143 0.94426 0.97265 1.00874 1.02542 1.03594 1.04295 1.06513 1.07663 1.10997 1.13980 1.16416 1.20354 1.26421 1.34765 1.38673 1.46827 1.55047 1.63463 1.67626 1.77753 22.27153 22.38033 22.50049 22.51104 22.54069 22.55348 22.63924 22.66328 22.70152 22.78094 41.42345 41.49514 41.50857 41.55555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83758 -18.79559 -18.79358 -18.79175 -10.05975 -10.02442 -9.96594 -9.95249 -9.92796 -9.92323 -9.90927 -9.90754 -9.90461 -9.90039 -1.04348 -0.98859 -0.96899 -0.96322 -0.78243 -0.72855 -0.68766 -0.67556 -0.63272 -0.62392 -0.55037 -0.53986 -0.52072 -0.47889 -0.45823 -0.44524 -0.43753 -0.43462 -0.42463 -0.41392 -0.39877 -0.39401 -0.38617 -0.37150 -0.36897 -0.36500 -0.34279 -0.33412 -0.32022 -0.31779 -0.30102 -0.28125 -0.27543 -0.26431 -0.23468 -0.22214 -0.19386 -0.13395 -0.03970 -0.02929 -0.01840 0.01629 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0.32993 0.46055 0.34555 1.13258 0.85908 0.98458 0.85156 1.15963 1.04700 1.15405 0.28819 0.36773 0.33519 1.17439 0.81401 0.75461 0.38188 0.88353 0.91723 0.78228 -0.16560 -0.26320 0.17861 1.17420 0.81408 0.72245 0.72847 0.87846 0.93584 0.89407 0.07587 0.27149 0.14988 1.17433 0.81401 0.74703 0.57110 0.89950 0.93336 0.80066 0.14606 0.23038 0.25573 1.17436 0.81408 0.74957 0.55016 0.92281 0.91335 0.78633 0.11099 0.11309 0.23316 1.17448 0.81399 0.77711 0.31016 0.87639 0.83676 0.81354 -0.08831 -0.04932 0.18652 1.17441 0.81410 0.75446 0.53346 0.91402 0.92871 0.76061 -0.02683 0.13036 0.24001 1.17432 0.81414 0.74565 0.54297 0.93536 0.89308 0.80859 0.14231 0.04428 0.27874 1.17469 0.81386 0.79798 0.37518 0.88942 0.70569 0.84513 0.05535 0.13662 0.05525 1.17470 0.81387 0.81131 0.28428 0.91478 0.73411 0.77286 0.13869 0.15857 0.08702 1.17435 0.81432 0.74829 0.68681 0.70242 0.97548 0.95697 0.06605 0.22740 0.18507 0.50395 0.22531 0.49957 0.23554 0.51232 0.23441 0.51548 0.24874 0.51608 0.26051 0.51549 0.24118 0.51304 0.24239 0.51154 0.26579 0.51174 0.26801 0.46968 0.13917 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 O O O O C C C C C C C C C C H H H H H H H H H H -0.273931 -0.131538 -0.411766 -0.179591 0.542251 -0.644816 -0.572155 -0.367904 0.348675 -0.223314 -0.379444 0.150824 0.109802 -0.537148 0.270740 0.264889 0.253267 0.235779 0.223404 0.243334 0.244565 0.222672 0.220247 0.391157 0.00000 -7.58208635e-01 3.20709221e-01 -1.30180356e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9272 0.8152 -3.3089 3.9150 -61.9952 -77.6860 -89.5271 6.7468 -16.7896 1.9212 14.4076 -1.2833 -13.1243 6.7468 -16.7896 1.9212 -78.0482 15.1817 -36.4834 6.6457 46.2970 -64.4062 -6.5601 16.6859 -8.4241 4.4107 -3623.9487 -572.5369 -315.9038 179.9801 -441.2732 128.0987 51.2185 -106.7777 74.8974 -752.4613 -816.6509 -162.1559 17.5777 -43.4496 50.8219 0 -687.0857505 9.14E-9 1.413E-5 10.7117059,-0.9540751,-9.7576308,5.016052,-12.4826488,1.4284007 C01 [X(C10H10O4)] -0.7582086 0.3207092 -1.3018036 @ 0.000005872 -0.000007335 0.000008439 -0.000001892 0.000015274 0.000007297 -0.000004132 0.000005171 -0.000031728 -0.000016308 0.000012772 -0.000029956 0.000007361 0.000012799 0.000014622 0.000005653 -0.000054397 -0.000025469 -0.000003036 0.000002639 -0.000006549 0.000002842 0.000015447 0.000004680 -0.000007546 -0.000010481 -0.000010342 0.000008096 -0.000003005 0.000002436 -0.000005891 0.000014440 0.000009718 0.000027972 0.000009213 -0.000009037 -0.000017431 -0.000033193 0.000054429 -0.000005166 -0.000005667 -0.000004573 -0.000000888 0.000015568 0.000003370 -0.000001066 0.000017151 -0.000000935 -0.000000180 -0.000005915 -0.000005670 0.000002629 -0.000007711 0.000007755 0.000000777 0.000001836 0.000012020 -0.000000171 0.000001770 0.000005915 -0.000004160 0.000000391 -0.000003176 0.000002373 0.000005370 -0.000001740 0.000003650 -0.000001573 0.000004329 0.000000640 -0.000000563 -0.000005836 184.10459999999995 AuxInfo=1/0/N:14,10,8,11,7,6,5,9,12,13,2,3,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s9s10;s2s6;s3s4s12;s1;s6;s6;s7;s8;s10;s11;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000290091 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,10,8,11,7,6,5,9,12,13,2,3,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s9s10;s2s6;s3s4s12;s1;s6;s6;s7;s8;s10;s11;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4984.inp" -scrdir="/scratch/" chk=000290091-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000090 0.000030 0.080314 0.020349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.712789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.2592115635 160 376 160 51 51 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 0 184.10459999999995 AuxInfo=1/0/N:14,10,8,11,7,6,5,9,12,13,2,3,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s9s10;s2s6;s3s4s12;s1;s6;s6;s7;s8;s10;s11;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.138398 0.000000 7.372970 3.582342 0.000000 8.306242 2.862685 2.330391 0.000000 3.691781 2.933610 4.265457 5.058529 0.000000 4.908673 2.473252 2.749908 3.799226 1.517870 0.000000 2.380365 4.015128 5.093405 6.049190 1.409934 2.531811 0.000000 4.226408 3.121807 5.162903 5.604415 1.421009 2.559088 2.442548 0.000000 1.404602 4.980572 6.486085 7.305022 2.455739 3.841242 1.417638 2.825632 0.000000 3.758288 4.284340 6.529494 6.931638 2.448925 3.847064 2.812311 1.408107 2.436168 0.000000 2.497707 5.103067 7.113330 7.699243 2.849098 4.366706 2.457343 2.459340 1.415390 1.415226 0.000000 5.970703 1.248786 2.445608 2.494610 2.575897 1.527051 3.663087 3.187619 4.870589 4.513247 5.227952 0.000000 7.276031 2.409587 1.402147 1.243197 3.989857 2.625252 4.969677 4.680255 6.277998 6.040991 6.744050 1.559562 0.000000 1.464340 7.281242 8.789097 9.625116 4.905861 6.242668 3.722187 5.134683 2.452264 4.301916 2.888202 7.252726 8.627402 0.000000 4.849437 3.197133 2.533759 3.977011 2.181191 1.106524 2.628089 3.478473 4.043707 4.629211 4.873179 2.139535 2.781195 6.276920 0.000000 5.575068 3.132846 2.642355 4.021411 2.181621 1.111251 3.254763 2.896133 4.478026 4.213008 4.873520 2.125644 2.834953 6.869641 1.747180 0.000000 2.546367 4.444972 4.905744 6.066743 2.189329 2.757194 1.095483 3.447128 2.161924 3.907382 3.435340 3.903023 4.971789 4.007828 2.387160 3.508539 0.000000 5.320875 2.857696 5.005919 5.215728 2.185922 2.776110 3.436783 1.094790 3.920298 2.173086 3.447555 3.034440 4.409677 6.206508 3.847873 2.870392 4.359377 0.000000 4.658471 4.846938 7.308895 7.535099 3.441154 4.727735 3.907988 2.170980 3.427200 1.095683 2.170737 5.229871 6.735223 4.959786 5.600973 4.982745 5.003022 2.498557 0.000000 2.793508 6.082634 8.207202 8.745534 3.942952 5.460589 3.456929 3.444465 2.194092 2.176899 1.093960 6.290036 7.818102 2.590225 5.948911 5.944763 4.345515 4.341575 2.492097 0.000000 2.048207 8.080477 9.364917 10.284300 5.724819 6.954090 4.428216 6.112489 3.329121 5.367488 3.960826 7.987334 9.282806 1.099882 6.837769 7.603466 4.471384 7.198629 6.055984 3.684045 0.000000 2.133365 7.188466 9.112445 9.688462 5.132876 6.525653 4.087509 5.183248 2.772792 4.224370 2.872114 7.348249 8.782175 1.107523 6.665274 7.234743 4.502516 6.206878 4.749944 2.384896 1.804629 0.000000 2.133842 7.701434 9.146453 10.083817 5.145927 6.532199 4.098435 5.195844 2.780198 4.233694 2.877188 7.639161 9.039427 1.107659 6.657463 7.007917 4.513373 6.225214 4.759303 2.383097 1.804694 1.809589 0.000000 8.308406 4.358094 0.996426 2.427852 5.261484 3.746314 6.061199 6.138798 7.462096 7.514139 8.108850 3.321496 1.977422 9.737451 3.467740 3.579392 5.808617 5.924607 8.272202 9.202640 10.278404 10.069269 10.110550 0.000000 C10H10O4 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 0 184.10459999999995 AuxInfo=1/0/N:14,10,8,11,7,6,5,9,12,13,2,3,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OO1OO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s7;s8;s9s10;s2s6;s3s4s12;s1;s6;s6;s7;s8;s10;s11;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7668681 0.2781302 0.2576155 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= 5460 NPrTT= 28290 LenC2= 4885 LenP2D= 16583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.05D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.776226855898 -686.849241719305 -0.073014863407 -686.921628106352 -0.072386387046 -686.380480656680 0.541147449671 -687.046502499612 -0.666021842931 -687.066748392571 -0.020245892959 -687.085540922532 -0.018792529962 -687.085761201188 -0.000220278656 -687.085787039457 -0.000025838269 -687.085794380305 -0.000007340847 -687.085755859220 0.000038521084 -687.085755630795 0.000000228426 -687.085756002161 -0.000000371366 -687.085756032076 -0.000000029915 -687.085756054794 -0.000000022718 -687.085756056091 -0.000000001298 -687.085756056138 -0.000000000047 -687.085756056152 -0.000000000014 -687.085756056137 0.000000000016 -687.085756056 19 6.839081077930e+02 -3.241612072467e+03 1.053358997055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. 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= 12880 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= 7.41D-15 1.33D-09 XBig12= 2.66D+02 7.87D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.03D+02 2.08D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 4.58D-01 6.51D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 2.54D-04 1.61D-03. 53 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 3.43D-08 1.70D-05. 10 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 2.26D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 6.75D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.036 -0.870 115.232 7.036 2.863 74.423 268.489 -8.559 247.008 11.206 17.353 138.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT920.100S 2018-04-12T17:54:06.000+02:00 -18.83758 -18.79559 -18.79358 -18.79175 -10.05975 -10.02442 -9.96593 -9.95249 -9.92796 -9.92324 -9.90926 -9.90754 -9.90461 -9.90039 -1.04348 -0.98859 -0.96899 -0.96322 -0.78243 -0.72855 -0.68766 -0.67555 -0.63272 -0.62392 -0.55037 -0.53986 -0.52072 -0.47890 -0.45824 -0.44524 -0.43753 -0.43462 -0.42463 -0.41393 -0.39877 -0.39401 -0.38617 -0.37150 -0.36897 -0.36500 -0.34279 -0.33412 -0.32022 -0.31779 -0.30102 -0.28125 -0.27543 -0.26431 -0.23467 -0.22214 -0.19386 -0.13395 -0.03970 -0.02929 -0.01840 0.01629 0.04219 0.08252 0.08993 0.09421 0.10759 0.11702 0.13052 0.14108 0.14765 0.15284 0.16363 0.16666 0.16844 0.17386 0.18397 0.19864 0.21760 0.22527 0.22998 0.23612 0.24377 0.26012 0.27120 0.27846 0.29498 0.29934 0.31104 0.32080 0.33348 0.34163 0.35777 0.36381 0.36692 0.37399 0.38719 0.39583 0.40419 0.41561 0.42466 0.43020 0.43361 0.44388 0.45662 0.46532 0.49267 0.50417 0.51991 0.53875 0.56259 0.58729 0.59910 0.61773 0.62165 0.62688 0.65130 0.67223 0.69746 0.71540 0.74628 0.75888 0.77342 0.77977 0.79599 0.80024 0.83633 0.85493 0.86973 0.88293 0.92400 0.94144 0.94426 0.97265 1.00873 1.02543 1.03595 1.04295 1.06514 1.07663 1.10998 1.13981 1.16416 1.20355 1.26421 1.34765 1.38673 1.46827 1.55048 1.63460 1.67626 1.77754 22.27153 22.38034 22.50049 22.51104 22.54069 22.55348 22.63924 22.66327 22.70152 22.78095 41.42345 41.49514 41.50857 41.55555 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 O O O O C C C C C C C C C C H H H H H H H H H H -0.273940 -0.131497 -0.411758 -0.179588 0.542179 -0.644812 -0.572147 -0.367937 0.348733 -0.223288 -0.379494 0.150733 0.109811 -0.537156 0.270743 0.264923 0.253255 0.235826 0.223404 0.243363 0.244562 0.222668 0.220261 0.391155 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.273940 -0.131497 -0.020603 -0.179588 0.542179 -0.109145 -0.318892 -0.132111 0.348733 0.000116 -0.136131 0.150733 0.109811 0.150335 0.00000 8.26171615e-01 -6.83453207e-01 -1.10568355e+00 1.69036264e+02 -8.69630709e-01 1.15232057e+02 7.03587663e+00 2.86293824e+00 7.44232188e+01 -5.4936 -0.0003 0.0008 0.0009 4.3664 7.4113 17.3265 26.4052 30.0323 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 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|A|A|A 16.7631 26.3527 29.9670 73.8040 99.2783 188.3980 199.8715 210.5641 239.5391 261.1698 301.5492 341.0103 357.7521 437.9804 445.9278 450.1067 540.3411 553.7902 577.4953 605.8951 640.1985 674.0988 694.2094 722.2717 769.7992 812.5973 874.7252 880.0044 884.7734 928.3246 965.4877 982.8898 1013.6435 1020.1275 1041.9806 1095.3619 1111.9599 1146.9946 1161.3929 1172.7868 1188.9902 1254.8032 1269.5309 1300.3255 1324.9172 1390.6402 1415.1761 1432.8666 1451.9260 1466.1357 1475.2359 1480.7647 1592.2644 1625.0129 1641.6381 1663.0360 2958.8668 2967.9699 3034.4074 3046.1739 3124.5753 3132.3760 3146.2033 3154.2895 3168.9411 3499.0623 8.4192 11.1763 4.3137 4.1283 4.0936 4.9327 1.7507 3.1153 5.1139 1.7762 2.7652 11.1706 3.2707 3.6576 5.9033 3.9796 4.4868 4.2810 5.4708 1.5703 4.6610 2.4112 2.0927 5.7731 1.8122 2.6266 1.7610 3.0933 1.6768 2.6674 1.3430 5.8395 5.6737 3.7507 2.4364 1.6795 1.2600 1.4718 1.2863 1.2827 1.1793 3.0170 1.9351 1.4641 1.8010 7.9463 1.1402 1.2492 2.2015 1.0509 1.1136 2.5244 6.1168 6.7092 10.0962 10.2508 1.0330 1.0670 1.0900 1.1039 1.0992 1.0864 1.0919 1.0929 1.0977 1.0643 0.0014 0.0046 0.0023 0.0132 0.0238 0.1032 0.0412 0.0814 0.1729 0.0714 0.1481 0.7654 0.2466 0.4134 0.6916 0.4750 0.7718 0.7735 1.0750 0.3396 1.1255 0.6455 0.5942 1.7744 0.6327 1.0219 0.7939 1.4114 0.7734 1.3544 0.7376 3.3238 3.4347 2.2997 1.5585 1.1872 0.9179 1.1409 1.0223 1.0395 0.9822 2.7988 1.8376 1.4586 1.8627 9.0541 1.3454 1.5111 2.7344 1.3310 1.4279 3.2612 9.1370 10.4383 16.0310 16.7036 5.3285 5.5379 5.9133 6.0352 6.3228 6.2806 6.3683 6.4064 6.4949 7.6773 2.0123 1.1155 0.2639 7.6810 3.4122 0.7300 0.8178 5.0989 2.2425 0.9088 0.3869 2.0818 2.1968 0.9636 11.3472 14.8913 2.7297 6.1312 26.0639 87.8756 22.8735 85.6890 19.3850 12.3528 49.2618 8.2813 1.6381 8.9745 16.4723 13.2747 0.5576 0.2057 32.5358 203.7252 146.0843 9.0423 0.2203 17.1258 18.4771 34.2785 2.2995 153.5682 3.5340 7.8811 39.3336 8.0166 32.6536 22.7117 38.2274 13.1927 13.6663 50.2143 55.5618 82.6307 173.6777 71.7708 67.8977 19.7307 3.0875 49.4157 25.6062 6.1051 6.8431 16.0569 12.3772 23.3730 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.05 0.02 0.14 0.08 -0.06 0.04 -0.11 0.30 -0.26 0.13 -0.27 0.33 -0.01 0.00 -0.09 -0.01 0.01 -0.07 -0.03 0.01 0.02 0.01 -0.02 -0.18 -0.03 0.01 0.03 0.01 -0.02 -0.17 -0.01 -0.01 -0.07 0.03 -0.02 0.00 0.03 -0.02 0.06 -0.05 0.03 0.17 -0.01 0.01 -0.13 -0.05 0.07 -0.05 -0.04 0.02 0.09 0.03 -0.03 -0.26 0.03 -0.03 -0.24 -0.01 -0.01 -0.06 -0.07 0.04 0.27 -0.09 0.09 0.12 -0.01 -0.05 0.16 -0.11 0.30 -0.23 -0.01 0.07 0.07 0.20 -0.45 0.42 -0.04 0.03 0.02 -0.06 0.31 -0.22 -0.01 -0.03 -0.08 -0.01 -0.02 -0.05 -0.01 0.00 -0.01 -0.03 -0.03 -0.15 -0.01 0.03 -0.01 -0.04 0.00 -0.15 -0.03 0.03 -0.08 0.07 -0.16 0.14 -0.02 0.09 -0.05 -0.02 0.10 0.09 0.00 -0.04 -0.18 -0.09 0.11 0.01 0.01 0.01 0.05 -0.04 -0.06 -0.20 -0.05 -0.01 -0.21 -0.04 0.05 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