Gaussian 09 GINC-KIMIK2132 CBGUSER 000076050 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1/rA:26OOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s7;s1s3s7;s2s4s8;s5;s6;s11;s12;s5;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21916.inp" -scrdir="/scratch/" chk=000076050.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076050 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 16 16 16 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 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 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 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 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 R25 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 5 9 6 10 9 10 11 15 16 12 17 18 8 9 19 10 20 13 21 14 22 23 24 25 26 1.4315 1.3603 1.4315 1.3603 1.2209 1.2208 1.4926 1.0964 1.0961 1.4927 1.0965 1.0961 1.3379 1.4796 1.0847 1.4797 1.0849 1.3376 1.0868 1.3375 1.0868 1.0844 1.0844 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 11 11 15 2 2 2 12 12 17 8 8 9 7 7 10 1 1 3 2 2 4 5 5 13 6 6 14 11 11 23 12 12 25 1 2 5 5 5 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 9 10 11 15 16 15 16 16 12 17 18 17 18 18 9 19 19 10 20 20 3 7 7 4 8 8 13 21 21 14 22 22 23 24 24 25 26 26 115.4554 115.4279 108.7511 109.3452 109.3156 111.3711 109.0482 108.9834 108.7444 109.3459 109.3232 111.3751 109.044 108.9821 119.3621 122.4227 118.2152 119.3505 122.4271 118.2224 126.9505 107.6237 125.4257 126.9532 107.6239 125.423 123.9604 117.3833 118.6558 123.9493 117.3808 118.6694 120.4172 121.5789 118.0039 120.4105 121.5927 117.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 10 10 10 6 6 1 1 15 15 16 16 2 2 17 17 18 18 9 9 19 19 8 8 19 19 7 7 20 20 5 5 21 21 6 6 22 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 5 5 5 9 9 6 6 6 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 15 16 3 7 12 17 18 4 8 13 21 13 21 13 21 14 22 14 22 14 22 10 20 10 20 1 3 1 3 2 4 2 4 23 24 23 24 25 26 25 26 -179.9991 -58.1932 61.0407 0.0029 179.9232 179.9976 -58.1953 61.0421 -0.0011 179.9535 120.1453 -60.1186 -0.4185 179.3176 -120.7271 59.0091 120.1377 -60.1265 -0.4252 179.3106 -120.7319 59.004 179.9778 -0.007 -0.009 -179.9937 -179.8882 0.0336 0.0991 -179.9791 -179.9126 0.0429 0.0728 -179.9717 179.8713 -0.1491 0.1383 -179.8821 179.8653 -0.1513 0.1327 -179.884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 115 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 4850 LenP2D= 15889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.43D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00228 0.00632 0.00863 0.01036 0.01275 0.01730 0.01837 0.02003 0.02048 0.02217 0.02316 0.02915 0.02915 0.02922 0.02942 0.03965 0.05542 0.06050 0.06683 0.06841 0.07068 0.07129 0.10766 0.11474 0.13798 0.14011 0.14685 0.15125 0.15804 0.15995 0.16000 0.16000 0.16000 0.16038 0.20048 0.20227 0.21165 0.22000 0.22002 0.22007 0.23176 0.23345 0.25000 0.25001 0.25005 0.25876 0.32355 0.32577 0.33162 0.34004 0.34080 0.34114 0.34456 0.34615 0.35187 0.35229 0.35421 0.35454 0.35470 0.35476 0.35527 0.35843 0.38945 0.40775 0.52884 0.53335 0.57756 0.57905 0.61826 0.85509 0.95009 RFO step: Lambda=-4.00285558D-09. 1 2 3 0.00168349 0.00000109 0.00000000 0.00000067 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 2.83806 2.64406 2.83806 2.64406 2.37326 2.37326 2.83837 2.08717 2.09156 2.83837 2.08717 2.09156 2.57223 2.80637 2.06940 2.80638 2.06940 2.56161 2.07540 2.56161 2.07540 2.06936 2.07321 2.06936 2.07321 2.02539 2.02538 1.87594 1.88558 1.87727 1.95930 1.96685 1.89543 1.87593 1.88559 1.87727 1.95931 1.96684 1.89543 2.11259 2.11369 2.05690 2.11259 2.11369 2.05690 2.16091 1.91326 2.20901 2.16091 1.91326 2.20902 2.16057 2.01951 2.10268 2.16058 2.01950 2.10268 2.12035 2.12458 2.03825 2.12035 2.12459 2.03824 2.73205 -1.43321 0.60982 0.00529 -3.13527 2.73211 -1.43315 0.60989 0.00525 -3.13524 2.19660 -0.97654 0.12553 -3.04762 -2.02132 1.08872 2.19662 -0.97652 0.12554 -3.04760 -2.02131 1.08873 -3.14053 0.00185 0.00185 -3.13897 3.13789 -0.00263 -0.00445 3.13821 3.13785 -0.00260 -0.00449 3.13824 3.09419 -0.04323 -0.01441 3.13135 3.09419 -0.04323 -0.01441 3.13135 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00002 -0.00006 0.00000 -0.00002 0.00001 0.00005 0.00002 -0.00006 0.00000 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00102 -0.00106 -0.00103 -0.00002 -0.00001 -0.00101 -0.00106 -0.00103 -0.00001 -0.00002 -0.00026 -0.00025 -0.00019 -0.00018 -0.00025 -0.00023 -0.00026 -0.00025 -0.00019 -0.00018 -0.00024 -0.00023 0.00002 0.00000 0.00000 -0.00002 -0.00017 -0.00016 -0.00015 -0.00014 -0.00016 -0.00017 -0.00014 -0.00015 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00021 -0.00022 -0.00023 0.00003 0.00011 -0.00021 -0.00023 -0.00024 0.00006 0.00010 -0.00005 -0.00002 -0.00003 0.00000 -0.00006 -0.00004 -0.00005 -0.00003 -0.00003 -0.00001 -0.00007 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00003 0.00011 0.00004 0.00011 0.00005 0.00009 0.00006 0.00010 0.00003 0.00011 0.00001 0.00009 0.00003 0.00012 0.00001 0.00009 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00009 0.00009 0.00003 -0.00008 -0.00003 -0.00003 0.00004 0.00006 0.00003 -0.00008 -0.00003 -0.00003 0.00004 0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00122 -0.00128 -0.00126 0.00001 0.00010 -0.00123 -0.00129 -0.00127 0.00005 0.00008 -0.00031 -0.00028 -0.00022 -0.00018 -0.00031 -0.00027 -0.00032 -0.00028 -0.00022 -0.00019 -0.00031 -0.00027 0.00005 0.00002 0.00002 0.00000 -0.00014 -0.00005 -0.00012 -0.00002 -0.00011 -0.00008 -0.00008 -0.00005 0.00004 0.00014 0.00000 0.00010 0.00004 0.00014 0.00000 0.00010 2.83805 2.64408 2.83805 2.64408 2.37327 2.37327 2.83839 2.08717 2.09156 2.83839 2.08717 2.09156 2.57224 2.80641 2.06941 2.80641 2.06941 2.56162 2.07541 2.56162 2.07541 2.06937 2.07322 2.06937 2.07322 2.02547 2.02547 1.87597 1.88551 1.87724 1.95927 1.96688 1.89550 1.87596 1.88551 1.87724 1.95928 1.96688 1.89550 2.11259 2.11368 2.05692 2.11259 2.11368 2.05692 2.16094 1.91326 2.20898 2.16094 1.91326 2.20898 2.16056 2.01953 2.10266 2.16057 2.01952 2.10266 2.12034 2.12460 2.03824 2.12034 2.12460 2.03824 2.73083 -1.43449 0.60856 0.00530 -3.13517 2.73088 -1.43443 0.60862 0.00530 -3.13516 2.19629 -0.97682 0.12531 -3.04780 -2.02163 1.08844 2.19631 -0.97680 0.12532 -3.04779 -2.02162 1.08846 -3.14048 0.00187 0.00187 -3.13897 3.13775 -0.00268 -0.00457 3.13818 3.13775 -0.00268 -0.00458 3.13818 3.09423 -0.04309 -0.01441 3.13145 3.09423 -0.04309 -0.01441 3.13145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.006043 0.001684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.198893e-09 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 R25 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 5 9 6 10 9 10 11 15 16 12 17 18 8 9 19 10 20 13 21 14 22 23 24 25 26 1.5018 1.3992 1.5018 1.3992 1.2559 1.2559 1.502 1.1045 1.1068 1.502 1.1045 1.1068 1.3612 1.4851 1.0951 1.4851 1.0951 1.3555 1.0983 1.3555 1.0983 1.0951 1.0971 1.0951 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 1 1 1 11 11 15 2 2 2 12 12 17 8 8 9 7 7 10 1 1 3 2 2 4 5 5 13 6 6 14 11 11 23 12 12 25 1 2 5 5 5 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 9 10 11 15 16 15 16 16 12 17 18 17 18 18 9 19 19 10 20 20 3 7 7 4 8 8 13 21 21 14 22 22 23 24 24 25 26 26 116.0461 116.046 107.4833 108.0359 107.5598 112.2598 112.6921 108.6002 107.4828 108.0361 107.5599 112.2602 112.6919 108.6003 121.0425 121.1058 117.8517 121.0426 121.1057 117.8516 123.811 109.6218 126.5672 123.8109 109.6218 126.5673 123.7913 115.7091 120.4748 123.7919 115.7087 120.4747 121.4874 121.7293 116.7829 121.4872 121.7298 116.7827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 10 10 10 6 6 1 1 15 15 16 16 2 2 17 17 18 18 9 9 19 19 8 8 19 19 7 7 20 20 5 5 21 21 6 6 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 5 5 5 9 9 6 6 6 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 11 15 16 3 7 12 17 18 4 8 13 21 13 21 13 21 14 22 14 22 14 22 10 20 10 20 1 3 1 3 2 4 2 4 23 24 23 24 25 26 25 156.5349 -82.1169 34.9403 0.3034 -179.6375 156.5383 -82.1132 34.9443 0.3009 -179.636 125.8562 -55.9519 7.1922 -174.6159 -115.8131 62.3788 125.8573 -55.9505 7.1932 -174.6146 -115.8124 62.3798 -179.9388 0.1058 0.1059 -179.8495 179.7881 -0.1507 -0.2552 179.806 179.7858 -0.1489 -0.2575 179.8078 177.2839 -2.477 -0.8258 179.4133 177.2842 -2.4768 -0.8259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1/rA:26OOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s7;s1s3s7;s2s4s8;s5;s6;s11;s12;s5;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.816651 0.000000 2.310352 4.957203 0.000000 4.956597 2.310253 5.097378 0.000000 1.431456 7.066771 2.727911 6.373161 0.000000 7.066418 1.431543 6.373737 2.727375 8.374870 0.000000 2.293058 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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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|25 H 1S|2S|26 H 1S|2S 1.13234 0.85926 0.95266 0.87871 0.99567 1.20088 1.25356 0.12446 0.37530 0.45265 1.13234 0.85926 0.95268 0.87878 0.99565 1.20077 1.25357 0.12452 0.37526 0.45265 1.13248 0.85920 0.97575 0.83780 1.30812 1.07065 1.02150 0.44594 0.19654 0.37130 1.13248 0.85920 0.97574 0.83771 1.30811 1.07080 1.02152 0.44586 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0.25342 0.0000 -0.0023 -0.0749 0.0749 -55.1358 -91.7131 -78.5007 4.5929 -0.0005 -0.0050 19.9807 -16.5966 -3.3841 4.5929 -0.0005 -0.0050 -0.0031 -0.0128 -4.1890 0.0060 -0.0398 16.1512 -0.0080 -0.0003 -2.5426 -11.3270 -6562.9890 -498.0825 -171.1662 206.4597 0.0355 36.8016 -0.0093 -0.0197 0.0024 -1285.3362 -1179.9741 -100.9770 -0.0922 0.0297 -25.1156 0 0 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:13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1/rA:26OOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s7;s1s3s7;s2s4s8;s5;s6;s11;s12;s5;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.976963 0.000000 2.343187 5.107870 0.000000 5.107878 2.343185 5.238084 0.000000 1.501836 7.281635 2.774379 6.590727 0.000000 7.281635 1.501835 6.590719 2.774374 8.650489 0.000000 2.357683 3.637282 2.450498 2.939426 3.753948 4.924450 0.000000 3.637282 2.357683 2.939422 2.450499 4.924451 3.753946 1.361166 0.000000 1.399177 4.829744 1.255877 4.423077 2.461417 6.227307 1.485070 2.478507 0.000000 4.829747 1.399177 4.423073 1.255877 6.227311 2.461414 2.478509 1.485070 3.852803 0.000000 2.422169 8.347928 4.178348 7.346354 1.502002 9.634806 4.737822 6.015392 3.678096 7.183146 0.000000 8.347925 2.422162 7.346333 4.178355 9.634802 1.502003 6.015388 4.737817 7.183134 3.678100 10.678084 0.000000 3.541183 9.511392 5.295242 8.415628 2.521560 10.779772 5.877469 7.178122 4.834087 8.318502 1.355545 11.878275 0.000000 9.511395 3.541188 8.415622 5.295243 10.779775 2.521568 7.178126 5.877473 8.318503 4.834089 11.878282 1.355544 13.049241 0.000000 2.121918 7.604378 3.040819 6.993679 1.104483 8.983496 4.180042 5.281895 2.891997 6.595906 2.175483 9.991438 2.679720 11.057380 0.000000 2.117435 7.273874 2.422248 6.884697 1.106808 8.700414 3.977179 4.965142 2.553839 6.359440 2.182589 9.540503 3.242157 10.689367 1.795756 0.000000 7.604369 2.121920 6.993677 3.040779 8.983490 1.104482 5.281886 4.180034 6.595905 2.891967 9.991436 2.175488 11.057369 2.679739 9.203501 9.127216 0.000000 7.273884 2.117436 6.884689 2.422272 8.700422 1.106808 4.965149 3.977183 6.359439 2.553857 9.540517 2.182586 10.689375 3.242156 9.127231 8.805934 1.795756 0.000000 2.491203 4.064600 3.382673 2.672307 3.992646 5.132225 1.095081 2.142920 2.219047 2.713450 4.687960 6.371531 5.748495 7.547407 4.459908 4.438115 5.423440 4.971465 0.000000 4.064597 2.491201 2.672299 3.382673 5.132224 3.992643 2.142920 1.095081 2.713447 2.219047 6.371527 4.687946 7.547400 5.748496 5.423456 4.971449 4.459912 4.438111 3.119269 0.000000 2.710521 8.296098 4.483431 7.209072 2.212094 9.527348 4.777963 6.036721 3.891789 7.114512 1.098255 10.540595 2.133944 11.796388 3.127741 2.621252 9.974798 9.331437 4.642580 6.454744 0.000000 8.296079 2.710494 7.209020 4.483447 9.527325 2.212090 6.036701 4.777940 7.114473 3.891794 10.540578 1.098256 11.796365 2.133942 9.974781 9.331405 3.127740 2.621249 6.454741 4.642536 10.325865 0.000000 4.426115 10.341059 6.280083 9.108083 3.520276 11.561673 6.710373 8.035713 5.759448 9.106320 2.141797 12.679147 1.095060 13.880953 3.772168 4.166452 11.860991 11.391742 6.473402 8.463896 2.484566 12.572460 0.000000 3.887921 9.777428 5.437970 8.773326 2.786155 11.070041 6.188195 7.447287 5.086869 8.624274 2.146005 12.180635 1.097095 13.290074 2.484149 3.534122 11.263716 11.065903 6.127956 7.754832 3.119401 12.165752 1.866946 0.000000 10.341051 4.426110 9.108059 6.280085 11.561663 3.520280 8.035707 6.710366 9.106305 5.759448 12.679142 2.141795 13.880942 1.095060 11.860990 11.391720 3.772186 4.166449 8.463897 6.473388 12.572469 2.484560 14.716757 14.136179 0.000000 9.777453 3.887947 8.773352 5.437974 11.070068 2.786175 7.447312 6.188220 8.624303 5.086880 12.180665 2.146009 13.290097 1.097096 11.263752 11.065918 2.484184 3.534131 7.754854 6.127987 12.165798 3.119403 14.136213 13.467762 1.866944 0.000000 2.8686300 0.1707171 0.1629701 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= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 4775 LenP2D= 15661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.58D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.917940636239 -687.826848986502 0.091091649737 -688.111668154397 -0.284819167895 -688.124550015427 -0.012881861031 -688.209617608329 -0.085067592901 -688.219570957696 -0.009953349367 -688.220019500542 -0.000448542846 -688.220117215343 -0.000097714801 -688.220123445861 -0.000006230518 -688.220200395359 -0.000076949498 -688.220199578678 0.000000816681 -688.220200571341 -0.000000992663 -688.220200570060 0.000000001281 -688.220200576166 -0.000000006105 -688.220200576370 -0.000000000204 -688.220200576382 -0.000000000012 -688.220200576386 -0.000000000004 -688.220200576 17 6.860476880785e+02 -3.200109085834e+03 1.030654208544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32645597e-05 -8.93690947e-04 -2.94498599e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001079896 -0.020874517 -0.001267726 0.001112246 0.020796015 -0.001240565 -0.007535954 0.050151803 -0.000015178 0.007520572 -0.050440232 -0.000034938 -0.029095952 0.008909823 -0.000328065 0.029109459 -0.008873703 -0.000304367 -0.013937511 0.001896074 0.000044923 0.013975285 -0.001839573 0.000078948 0.028530475 -0.041074477 -0.000521659 -0.028571542 0.041423921 -0.000545629 0.006696030 -0.002587089 -0.005103696 -0.006740986 0.002513957 -0.005058483 -0.008394732 -0.001046176 0.007121070 0.008512820 0.001171730 0.007071348 -0.001390416 0.005191179 0.003325684 0.002253022 0.007809413 -0.005014903 0.001388029 -0.005160510 0.003286836 -0.002277423 -0.007804271 -0.005028949 0.000119701 -0.006378565 0.000062721 -0.000128346 0.006296181 0.000065382 0.002830645 -0.003993158 -0.007196594 -0.002814633 0.004026624 -0.007213787 -0.006869070 -0.003672186 0.001349341 -0.000996763 0.003974988 0.007537738 0.006805422 0.003607570 0.001359694 0.000979521 -0.004024817 0.007570855 0.050440232 0.013632676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.235816773150 -688.236027907690 -0.000211134539 -688.236019582038 0.000008325652 -688.236029013292 -0.000009431254 -688.236078204479 -0.000049191187 -688.236077788270 0.000000416209 -688.236078349106 -0.000000560836 -688.236078340248 0.000000008858 -688.236078374208 -0.000000033961 -688.236078374411 -0.000000000203 -688.236078374446 -0.000000000035 -688.236078374451 -0.000000000005 -688.236078374 12 6.850049342651e+02 -3.164621021648e+03 1.013669246661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V -18.817361 -18.817360 -18.771270 -18.771270 -10.040747 -10.040731 -9.966747 -9.966747 -9.945316 -9.944816 -9.922988 -9.922987 -9.911732 -9.911732 -1.016060 -1.015395 -0.939670 -0.939590 -0.757533 -0.736252 -0.728274 -0.668599 -0.644822 -0.601789 -0.537536 -0.518486 -0.516697 -0.494275 -0.488239 -0.452503 -0.445708 -0.431966 -0.425259 -0.420931 -0.413315 -0.401963 -0.388084 -0.382909 -0.364639 -0.358096 -0.356427 -0.333848 -0.331421 -0.313969 -0.313015 -0.272854 -0.270601 -0.266793 -0.253305 -0.251486 -0.237079 -0.235265 -0.128521 -0.048834 -0.047767 -0.029989 0.029784 0.053200 0.060741 0.093127 0.098002 0.109685 0.112232 0.113435 0.115903 0.119832 0.129869 0.153050 0.154879 0.157335 0.168106 0.179246 0.185109 0.188263 0.214554 0.215052 0.231422 0.240755 0.250247 0.255162 0.260819 0.261567 0.275796 0.283039 0.288413 0.294172 0.302357 0.304817 0.314366 0.316737 0.325334 0.340122 0.345625 0.348666 0.359483 0.362166 0.385230 0.386563 0.390317 0.405525 0.414621 0.428685 0.457495 0.471134 0.476900 0.485069 0.508321 0.541979 0.543719 0.555609 0.557173 0.558453 0.601747 0.670424 0.693891 0.716838 0.720065 0.736343 0.745059 0.793554 0.805433 0.807853 0.820638 0.822249 0.845901 0.854387 0.860227 0.888029 0.901784 0.936122 0.958100 0.960939 1.024085 1.027785 1.065073 1.075118 1.129993 1.134765 1.158387 1.161620 1.201131 1.213978 1.297952 1.322535 1.335971 1.375135 1.621271 1.632514 1.728671 1.737775 22.275236 22.368820 22.370142 22.426086 22.528770 22.549118 22.554133 22.666108 22.667524 22.694237 41.483103 41.496643 41.532892 41.542068 29.115572 29.115745 29.117187 29.117271 15.956171 15.958024 15.958406 15.958406 15.953025 15.955128 15.956637 15.956673 15.957066 15.957081 2.480649 2.490258 2.808137 2.812074 1.649982 1.587742 1.602688 1.682494 1.679082 1.696716 1.831838 1.293855 1.349965 1.865938 1.233917 1.247378 1.207500 1.568573 1.990045 1.388710 1.411408 2.160229 1.350165 1.488943 1.568856 1.446621 1.418056 1.520217 1.477460 1.884445 1.971251 1.821372 2.213654 1.900710 1.728063 1.565780 1.906682 2.168618 1.910168 1.493036 1.478349 2.336231 1.965627 2.060160 1.993702 1.397063 1.430652 1.261508 1.208886 1.138613 1.229760 1.219628 1.513107 2.126257 1.633320 1.577071 1.903898 1.482754 2.176180 1.467658 0.880594 0.893053 1.762146 1.177873 1.170260 1.388634 1.460164 1.512728 1.460201 1.392671 1.263899 1.236596 1.241159 1.334708 2.190432 1.657594 1.568829 1.724965 1.522534 1.520344 1.695385 1.485968 1.686968 1.751416 1.949590 1.919152 2.056571 2.442145 1.818505 1.718071 2.169422 2.430987 2.832297 2.239178 1.981062 2.625240 2.898854 3.136135 1.908224 2.630929 2.544358 2.748043 2.514708 2.442290 2.610157 2.787482 2.841675 2.915129 2.730397 2.707233 2.739333 2.934630 2.845387 2.745502 2.992539 2.882385 2.967423 2.829759 2.733175 2.675160 2.676650 2.608057 2.943455 2.899144 2.625088 2.687076 2.620974 2.645473 2.822248 2.827695 2.866346 2.777179 4.995702 5.070195 5.354910 5.385123 57.409464 57.399041 57.399398 57.406036 57.384357 57.392484 57.391981 57.394900 57.394805 57.394762 105.851224 105.849900 105.841482 105.839979 6.850049342651D+02 PT2399.900S Fri Jun 9 11:03:38 2017 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 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.225483 -0.225487 -0.219279 -0.219125 -0.350765 -0.350835 -0.297822 -0.297858 0.255196 0.255211 -0.062749 -0.062807 -0.556367 -0.556345 0.234714 0.234145 0.234714 0.234162 0.293559 0.293514 0.237627 0.237680 0.228372 0.228841 0.228289 0.228899 0.00000 -10.04073 -9.96675 -9.96675 -9.94532 -9.94482 -9.92299 -9.92299 -9.91173 -9.91173 -1.01606 -1.01540 -0.93967 -0.93959 -0.75753 -0.73625 -0.72827 -0.66860 -0.64482 -0.60179 -0.53754 -0.51849 -0.51670 -0.49427 -0.48824 -0.45250 -0.44571 -0.43197 -0.42526 -0.42093 -0.41331 -0.40196 -0.38808 -0.38291 -0.36464 -0.35810 -0.35643 -0.33385 -0.33142 -0.31397 -0.31302 -0.27285 -0.27060 -0.26679 -0.25330 -0.25149 -0.23708 -0.23527 -0.12852 -0.04883 -0.04777 -0.02999 0.02978 0.05320 0.06074 0.09313 0.09800 0.10969 0.11223 0.11343 0.11590 0.11983 0.12987 0.15305 0.15488 0.15734 0.16811 0.17925 0.18511 0.18826 0.21455 0.21505 0.23142 0.24076 0.25025 0.25516 0.26082 0.26157 0.27580 0.28304 0.28841 0.29417 0.30236 0.30482 0.31437 0.31674 0.32533 0.34012 0.34563 0.34867 0.35948 0.36217 0.38523 0.38656 0.39032 0.40552 0.41462 0.42869 0.45749 0.47113 0.47690 0.48507 0.50832 0.54198 0.54372 0.55561 0.55717 0.55845 0.60175 0.67042 0.69389 0.71684 0.72006 0.73634 0.74506 0.79355 0.80543 0.80785 0.82064 0.82225 0.84590 0.85439 0.86023 0.88803 0.90178 0.93612 0.95810 0.96094 1.02408 1.02778 1.06507 1.07512 1.12999 1.13477 1.15839 1.16162 1.20113 1.21398 1.29795 1.32254 1.33597 1.37514 1.62127 1.63251 1.72867 1.73778 22.27524 22.36882 22.37014 22.42609 22.52877 22.54912 22.55413 22.66611 22.66752 22.69424 41.48310 41.49664 41.53289 41.54207 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|25 H 1S|2S|26 H 1S|2S 1.13245 0.85921 0.95557 0.90547 0.97152 1.18405 1.24445 0.15986 0.38410 0.46893 1.13245 0.85921 0.95557 0.90547 0.97152 1.18405 1.24445 0.15986 0.38411 0.46891 1.13255 0.85915 0.97825 0.85403 1.30472 1.04693 1.01949 0.45982 0.20965 0.38051 1.13255 0.85915 0.97825 0.85403 1.30472 1.04693 1.01949 0.45982 0.20965 0.38051 1.17441 0.81414 0.75016 0.65570 0.72499 0.89561 0.97224 0.04455 0.11098 0.20122 1.17441 0.81414 0.75016 0.65570 0.72499 0.89558 0.97227 0.04456 0.11093 0.20127 1.17444 0.81401 0.76475 0.54290 0.90878 0.95843 0.72664 0.02376 0.13755 0.21728 1.17444 0.81401 0.76475 0.54290 0.90878 0.95843 0.72664 0.02376 0.13755 0.21728 1.17462 0.81401 0.80804 0.22036 0.85474 0.86151 0.73700 0.04688 0.05304 0.16659 1.17462 0.81401 0.80804 0.22036 0.85474 0.86151 0.73700 0.04688 0.05304 0.16659 1.17447 0.81419 0.76492 0.43328 0.88224 0.79844 0.89920 0.02129 0.13999 0.11159 1.17447 0.81419 0.76492 0.43328 0.88224 0.79853 0.89911 0.02129 0.13990 0.11168 1.17448 0.81431 0.75987 0.57729 0.90194 0.80130 0.89855 0.14809 0.26282 0.20860 1.17448 0.81431 0.75987 0.57729 0.90195 0.80142 0.89843 0.14808 0.26283 0.20860 0.51192 0.25552 0.50602 0.24786 0.51192 0.25552 0.50602 0.24786 0.50436 0.20837 0.50436 0.20837 0.51298 0.25185 0.51298 0.25185 0.51218 0.26329 0.51203 0.26676 0.51218 0.26329 0.51203 0.26676 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 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.265599 -0.265599 -0.245087 -0.245087 -0.344008 -0.344008 -0.268540 -0.268538 0.263198 0.263199 -0.039598 -0.039598 -0.547238 -0.547240 0.232561 0.246119 0.232563 0.246118 0.287270 0.287270 0.235178 0.235177 0.224536 0.221208 0.224536 0.221209 0.00000 -8.84782369e-06 4.02064941e-05 -9.13359323e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0001 -0.2322 0.2322 -52.0305 -93.5327 -78.4260 3.5310 0.0009 -0.0059 22.6326 -18.8697 -3.7629 3.5310 0.0009 -0.0059 -0.0034 0.0654 -20.6996 0.0082 0.0054 8.4741 -0.0136 0.0122 -12.9708 -13.8497 -6651.8588 -509.2164 -133.3618 199.4797 0.1315 21.1828 -0.0764 0.0521 -0.0573 -1436.4175 -1251.2216 -97.7089 -0.0793 0.0382 -5.8614 0 -688.2360784 3.655E-9 5.201E-6 16.826759,-14.0291259,-2.7976331,2.6252367,0.000706,-0.0043967 C01 [X(C10H12O4)] -0.0000088 0.0000402 -0.0913359 @ -0.000017239 0.000005728 -0.000001195 0.000017205 -0.000005586 0.000001682 0.000001642 0.000013555 -0.000003485 -0.000001867 -0.000013515 -0.000000274 0.000003672 -0.000007172 -0.000001287 -0.000003145 0.000007507 -0.000001709 0.000001928 -0.000002541 -0.000003521 -0.000001680 0.000002503 -0.000001203 -0.000002189 -0.000007828 0.000009441 0.000001874 0.000007672 0.000001384 0.000006186 -0.000000470 -0.000006135 -0.000006417 0.000000436 -0.000006236 0.000001105 -0.000008709 0.000006709 -0.000001005 0.000008824 0.000006922 -0.000000761 -0.000001589 0.000002903 0.000004576 -0.000000473 -0.000000986 0.000000922 0.000001556 0.000002922 -0.000004747 0.000000341 -0.000000788 0.000002895 -0.000003469 0.000000267 -0.000002958 0.000003437 0.000000191 -0.000002826 -0.000001119 -0.000003373 0.000002927 0.000001034 -0.000003432 -0.000001210 -0.000003181 -0.000001494 -0.000006156 0.000001820 0.000002174 0.000001216 0.000003136 -0.000001561 0.000006052 -0.000001897 0.000002084 184.10459999999995 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1/rA:26OOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s7;s1s3s7;s2s4s8;s5;s6;s11;s12;s5;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000076050 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1/rA:26OOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s7;s1s3s7;s2s4s8;s5;s6;s11;s12;s5;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26508.inp" -scrdir="/scratch/" chk=000076050-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 000076050 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 16 16 16 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 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 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 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 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| 0.000016 0.000005 0.004498 0.001544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.097623e-09 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 777.7107693437 164 384 164 52 52 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 26 26 26 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 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1/rA:26OOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s7;s1s3s7;s2s4s8;s5;s6;s11;s12;s5;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.976963 0.000000 2.343187 5.107870 0.000000 5.107878 2.343185 5.238085 0.000000 1.501836 7.281635 2.774378 6.590728 0.000000 7.281634 1.501835 6.590718 2.774373 8.650488 0.000000 2.357683 3.637282 2.450497 2.939427 3.753947 4.924450 0.000000 3.637281 2.357683 2.939421 2.450499 4.924451 3.753946 1.361166 0.000000 1.399177 4.829744 1.255876 4.423078 2.461417 6.227307 1.485070 2.478507 0.000000 4.829747 1.399177 4.423073 1.255877 6.227312 2.461414 2.478510 1.485071 3.852804 0.000000 2.422169 8.347928 4.178348 7.346354 1.502002 9.634806 4.737821 6.015391 3.678096 7.183147 0.000000 8.347925 2.422162 7.346333 4.178355 9.634802 1.502003 6.015388 4.737817 7.183134 3.678100 10.678084 0.000000 3.541183 9.511392 5.295241 8.415628 2.521560 10.779772 5.877469 7.178122 4.834086 8.318503 1.355545 11.878275 0.000000 9.511395 3.541187 8.415621 5.295242 10.779775 2.521567 7.178126 5.877473 8.318503 4.834089 11.878282 1.355544 13.049240 0.000000 2.121919 7.604378 3.040819 6.993680 1.104483 8.983496 4.180042 5.281895 2.891997 6.595907 2.175484 9.991438 2.679719 11.057380 0.000000 2.117436 7.273875 2.422248 6.884698 1.106807 8.700414 3.977179 4.965141 2.553838 6.359441 2.182589 9.540503 3.242156 10.689367 1.795755 0.000000 7.604369 2.121919 6.993677 3.040779 8.983490 1.104482 5.281886 4.180035 6.595905 2.891967 9.991436 2.175487 11.057369 2.679738 9.203501 9.127216 0.000000 7.273884 2.117437 6.884689 2.422272 8.700423 1.106808 4.965149 3.977184 6.359440 2.553857 9.540517 2.182587 10.689375 3.242156 9.127232 8.805934 1.795756 0.000000 2.491203 4.064600 3.382673 2.672307 3.992645 5.132225 1.095081 2.142920 2.219048 2.713451 4.687959 6.371532 5.748494 7.547407 4.459908 4.438115 5.423440 4.971465 0.000000 4.064597 2.491202 2.672299 3.382674 5.132224 3.992643 2.142919 1.095081 2.713447 2.219047 6.371527 4.687947 7.547399 5.748496 5.423456 4.971449 4.459912 4.438112 3.119269 0.000000 2.710521 8.296098 4.483431 7.209072 2.212094 9.527347 4.777962 6.036720 3.891788 7.114512 1.098255 10.540595 2.133944 11.796387 3.127741 2.621252 9.974797 9.331437 4.642579 6.454743 0.000000 8.296079 2.710494 7.209020 4.483447 9.527325 2.212090 6.036701 4.777940 7.114474 3.891794 10.540578 1.098255 11.796365 2.133942 9.974781 9.331405 3.127740 2.621249 6.454742 4.642536 10.325864 0.000000 4.426114 10.341058 6.280082 9.108083 3.520276 11.561672 6.710372 8.035712 5.759447 9.106320 2.141797 12.679147 1.095059 13.880953 3.772167 4.166451 11.860990 11.391741 6.473401 8.463895 2.484566 12.572459 0.000000 3.887921 9.777428 5.437970 8.773326 2.786155 11.070040 6.188195 7.447286 5.086869 8.624274 2.146005 12.180634 1.097095 13.290074 2.484148 3.534121 11.263716 11.065903 6.127955 7.754832 3.119401 12.165752 1.866946 0.000000 10.341052 4.426110 9.108060 6.280085 11.561664 3.520281 8.035708 6.710366 9.106306 5.759448 12.679141 2.141795 13.880942 1.095060 11.860990 11.391720 3.772186 4.166449 8.463897 6.473389 12.572469 2.484560 14.716757 14.136179 0.000000 9.777453 3.887947 8.773352 5.437974 11.070068 2.786176 7.447312 6.188220 8.624304 5.086880 12.180665 2.146009 13.290097 1.097096 11.263752 11.065919 2.484184 3.534132 7.754854 6.127987 12.165798 3.119404 14.136213 13.467762 1.866944 0.000000 C10H12O4 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 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1/rA:26OOO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s7;s1s3s7;s2s4s8;s5;s6;s11;s12;s5;s5;s6;s6;s7;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8686297 0.1707171 0.1629701 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= 5886 NPrTT= 30220 LenC2= 4775 LenP2D= 15661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.58D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.939081404561 -688.013645307446 -0.074563902884 -688.049827586725 -0.036182279279 -687.707671781730 0.342155804994 -688.216181966630 -0.508510184900 -688.234719576567 -0.018537609937 -688.235980429104 -0.001260852537 -688.236018054076 -0.000037624972 -688.236029304672 -0.000011250596 -688.236078779791 -0.000049475119 -688.236078362244 0.000000417547 -688.236078947222 -0.000000584978 -688.236078934154 0.000000013068 -688.236078962664 -0.000000028510 -688.236078962950 -0.000000000286 -688.236078962985 -0.000000000035 -688.236078962999 -0.000000000015 -688.236078963 17 6.850049339572e+02 -3.164621030703e+03 1.013669248439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791035. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 4.19D+02 1.16D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.80D+02 3.56D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 6.80D-01 1.29D-01. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 4.63D-04 3.17D-03. 49 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 6.48D-08 3.15D-05. 8 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 6.77D-12 2.82D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 9.53D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.718 -18.351 98.453 0.000 0.000 75.221 350.799 -47.222 208.143 0.000 0.000 121.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT775.800S Fri Jun 9 11:07:38 2017 -18.81736 -18.81736 -18.77127 -18.77127 -10.04075 -10.04073 -9.96675 -9.96675 -9.94532 -9.94482 -9.92299 -9.92299 -9.91173 -9.91173 -1.01606 -1.01540 -0.93967 -0.93959 -0.75753 -0.73625 -0.72827 -0.66860 -0.64482 -0.60179 -0.53754 -0.51849 -0.51670 -0.49427 -0.48824 -0.45250 -0.44571 -0.43197 -0.42526 -0.42093 -0.41331 -0.40196 -0.38808 -0.38291 -0.36464 -0.35810 -0.35643 -0.33385 -0.33142 -0.31397 -0.31302 -0.27285 -0.27060 -0.26679 -0.25330 -0.25149 -0.23708 -0.23527 -0.12852 -0.04883 -0.04777 -0.02999 0.02978 0.05320 0.06074 0.09313 0.09800 0.10969 0.11223 0.11343 0.11590 0.11983 0.12987 0.15305 0.15488 0.15734 0.16811 0.17925 0.18511 0.18826 0.21455 0.21505 0.23142 0.24075 0.25025 0.25516 0.26082 0.26157 0.27580 0.28304 0.28841 0.29417 0.30236 0.30482 0.31437 0.31674 0.32533 0.34012 0.34563 0.34867 0.35948 0.36217 0.38523 0.38656 0.39032 0.40552 0.41462 0.42869 0.45749 0.47113 0.47690 0.48507 0.50832 0.54198 0.54372 0.55561 0.55717 0.55845 0.60175 0.67042 0.69389 0.71684 0.72006 0.73634 0.74506 0.79355 0.80543 0.80785 0.82064 0.82225 0.84590 0.85439 0.86023 0.88803 0.90178 0.93612 0.95810 0.96094 1.02408 1.02778 1.06507 1.07512 1.12999 1.13477 1.15839 1.16162 1.20113 1.21398 1.29795 1.32254 1.33597 1.37514 1.62127 1.63251 1.72867 1.73777 22.27524 22.36882 22.37014 22.42609 22.52877 22.54912 22.55413 22.66611 22.66752 22.69424 41.48310 41.49664 41.53289 41.54207 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 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.265599 -0.265598 -0.245085 -0.245086 -0.344010 -0.344010 -0.268539 -0.268538 0.263195 0.263196 -0.039596 -0.039596 -0.547238 -0.547240 0.232562 0.246119 0.232564 0.246118 0.287269 0.287269 0.235178 0.235177 0.224536 0.221207 0.224535 0.221208 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 -0.265599 -0.265598 -0.245085 -0.245086 0.134671 0.134672 0.018731 0.018732 0.263195 0.263196 0.195581 0.195581 -0.101494 -0.101496 0.00000 -7.15802778e-06 -7.99504316e-06 9.13388947e-02 2.39717753e+02 -1.83508247e+01 9.84530473e+01 -1.60764731e-04 -1.64311843e-04 7.52205743e+01 -1.4730 -0.0004 -0.0003 0.0008 2.7657 7.2199 14.1538 20.3428 40.4432 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 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|A|A|A|A|A|A 14.1142 19.5618 40.4405 40.5768 68.5169 75.7041 83.0582 117.1292 150.6420 197.0598 210.9904 237.5297 240.7089 290.5104 320.2064 333.6107 389.9629 447.2689 514.7576 608.9148 627.2234 634.4243 640.3009 723.5777 731.7915 846.4994 872.9673 919.5582 921.8351 933.0930 938.6476 948.7134 962.6510 963.1734 986.8754 991.4473 1012.7779 1013.4696 1013.7685 1121.9241 1123.7493 1152.5692 1153.3789 1216.9130 1217.1129 1272.5043 1282.8594 1286.0378 1287.3661 1335.5627 1339.3263 1433.7375 1433.9128 1467.3547 1467.4118 1611.8822 1616.4066 1659.2619 1665.5376 1665.5885 2999.7524 2999.7963 3069.0360 3069.0572 3094.8566 3094.8669 3122.8544 3122.8756 3162.5834 3166.4649 3205.6600 3205.6782 3.8419 3.8242 3.3242 4.9285 3.5096 2.5835 4.4070 3.5042 3.7430 2.8312 5.8407 3.5816 5.4488 6.6288 3.5484 3.2347 2.5153 2.2126 2.6427 4.0544 1.6586 4.2316 2.2396 10.6617 5.9278 4.4686 3.4754 2.1238 1.9768 1.6302 2.3826 2.7653 1.3630 1.3861 1.7703 1.7600 1.1578 1.3937 1.4906 4.2879 2.0998 1.7410 1.8147 1.2245 1.2253 1.7011 1.3138 1.2888 1.3663 1.3505 1.4278 1.1890 1.1920 1.0979 1.0978 11.4038 10.6171 6.6437 4.7250 4.7356 1.0577 1.0577 1.1053 1.1053 1.0609 1.0609 1.0951 1.0951 1.0991 1.0867 1.1144 1.1144 0.0005 0.0009 0.0032 0.0048 0.0097 0.0087 0.0179 0.0283 0.0500 0.0648 0.1532 0.1191 0.1860 0.3296 0.2144 0.2121 0.2254 0.2608 0.4126 0.8857 0.3845 1.0035 0.5410 3.2889 1.8703 1.8866 1.5605 1.0581 0.9897 0.8363 1.2368 1.4664 0.7442 0.7576 1.0159 1.0193 0.6997 0.8434 0.9026 3.1799 1.5623 1.3626 1.4224 1.0683 1.0694 1.6229 1.2739 1.2559 1.3341 1.4193 1.5090 1.4401 1.4440 1.3928 1.3928 17.4568 16.3440 10.7768 7.7226 7.7404 5.6075 5.6077 6.1337 6.1339 5.9869 5.9870 6.2924 6.2925 6.4767 6.4199 6.7475 6.7476 0.1598 0.0184 4.0338 0.7585 0.1967 0.6840 0.0109 2.5903 0.5548 4.8539 1.8705 6.2642 11.5857 0.0916 36.8392 2.4796 7.2710 2.1635 0.2771 0.3382 5.1839 2.0681 23.7987 15.6090 0.0170 20.1793 0.0058 0.4985 16.2065 7.5063 307.7593 0.1338 23.0415 97.4082 185.1048 5.5173 55.8865 5.0290 19.8915 0.0001 540.6635 28.2942 0.5727 1.3564 0.9994 533.6688 0.2950 54.5475 0.0730 0.2068 31.1804 6.0093 19.4765 4.0161 21.0752 312.2952 0.0145 0.0151 8.7748 1.6282 29.9484 1.1150 0.4882 23.8856 7.5349 11.1919 4.5557 14.0806 0.0001 1.2841 19.7757 26.8087 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 0.10 0.00 -0.01 0.05 0.00 0.01 0.05 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.09 -0.04 0.05 -0.14 0.04 -0.05 -0.14 0.00 -0.03 -0.26 0.00 0.03 -0.26 0.09 -0.14 0.06 -0.04 0.06 0.16 -0.09 0.14 0.06 0.04 -0.06 0.16 0.00 0.00 0.09 0.00 0.00 0.09 -0.12 0.17 -0.17 0.12 -0.17 -0.17 -0.04 0.02 -0.39 0.07 -0.15 -0.23 0.04 -0.02 -0.39 -0.07 0.15 -0.23 0.01 0.01 0.18 0.01 0.01 -0.18 0.00 0.01 -0.12 0.00 0.01 0.12 0.02 -0.02 0.16 0.02 -0.02 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