Gaussian 09 GINC-KIMIK2074 CBGUSER 000272747 EM64L-G09RevD.01 14-Mar-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s4;s6;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22717.inp" -scrdir="/scratch/" chk=000272747.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272747 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 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 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 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 (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 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 13 13 13 4 8 9 25 9 5 9 14 6 7 10 15 11 16 13 17 18 12 19 12 20 21 22 23 24 1.4333 1.4622 1.3843 0.9924 1.2008 1.5084 1.5407 1.117 1.4014 1.4022 1.3977 1.0924 1.3972 1.0883 1.5159 1.1035 1.1054 1.3983 1.0889 1.3994 1.0887 1.0888 1.0955 1.0987 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 9 1 1 1 5 5 9 4 4 6 5 5 10 5 5 11 1 1 1 13 13 17 2 2 3 6 6 12 7 7 12 10 10 11 8 8 8 22 22 23 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 25 5 9 14 9 14 14 6 7 7 10 15 15 11 16 16 13 17 18 17 18 18 3 4 4 12 19 19 12 20 20 11 21 21 22 23 24 23 24 24 114.1915 113.166 106.4756 107.116 110.6169 110.7008 112.2728 109.5016 120.1345 119.5501 120.3152 119.7369 119.4446 120.8182 119.6105 120.5932 119.7962 103.2598 107.7992 109.3979 112.8798 112.9698 110.157 119.7946 107.6126 132.5889 120.0849 119.8194 120.0953 120.1891 119.8431 119.9678 120.0627 119.9958 119.9415 111.4538 111.3312 111.0515 108.205 108.1149 106.483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 8 8 8 4 4 4 25 25 1 1 9 9 14 14 1 1 5 5 14 14 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 1 1 1 17 17 17 18 18 18 6 6 19 19 7 7 20 20 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 8 8 8 9 9 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 5 9 14 13 17 18 3 4 6 7 6 7 6 7 2 3 2 3 2 3 10 15 10 15 11 16 11 16 12 19 12 19 12 20 12 20 22 23 24 22 23 24 22 23 24 11 21 11 21 10 21 10 21 160.0603 -81.4644 37.8143 169.4988 -70.8193 48.9655 0.2432 -179.1277 34.7887 -145.0248 -81.3056 98.8809 155.9823 -23.8312 94.7287 -84.5298 -149.5752 31.1663 -25.2657 155.4758 -179.7064 0.0883 0.1056 179.9004 179.9405 -0.1809 0.1274 -179.9941 -0.2476 179.9899 179.9605 0.198 -0.2191 179.776 179.9013 -0.1035 176.0173 -63.0636 55.4057 59.8932 -179.1877 -60.7184 -65.9166 55.0025 173.4717 0.1567 -179.7636 179.9185 -0.0018 0.0781 179.9985 -179.917 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4924 LenP2D= 16878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.82D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00240 0.00367 0.00592 0.01193 0.01534 0.01907 0.02082 0.02093 0.02103 0.02108 0.02114 0.02115 0.02122 0.02132 0.04218 0.05463 0.05593 0.05698 0.05800 0.06252 0.06386 0.07882 0.11011 0.13749 0.15464 0.15808 0.15977 0.15990 0.15999 0.16001 0.16022 0.16147 0.16545 0.18572 0.20298 0.21977 0.22016 0.22196 0.23493 0.24060 0.24664 0.25794 0.28963 0.30439 0.31232 0.32010 0.32604 0.33263 0.33618 0.33780 0.34185 0.34328 0.34573 0.34941 0.34960 0.34985 0.35055 0.38633 0.41071 0.41755 0.42264 0.45355 0.45844 0.45956 0.47249 0.48545 0.50252 0.92496 RFO step: Lambda=-2.09231298D-08. 1 2 3 0.00283288 0.00000342 0.00000000 0.00000207 0.00000006 0.00000006 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 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.74002 2.79443 2.65311 1.88179 2.35392 2.89112 2.92420 2.09980 2.67493 2.67504 2.66975 2.06649 2.66948 2.07180 2.88585 2.10246 2.09557 2.67283 2.07078 2.67305 2.07059 2.07089 2.08863 2.08505 2.08517 1.99107 1.91312 1.89339 1.94646 1.94384 1.89915 1.91689 1.86366 2.09369 2.09733 2.09198 2.09205 2.07697 2.11403 2.09650 2.09181 2.09485 1.86565 1.90799 1.91216 1.94080 1.93707 1.89976 2.14365 1.91372 2.22578 2.10044 2.08875 2.09399 2.09604 2.09087 2.09627 2.08935 2.09753 2.09630 1.92465 1.92491 1.93191 1.89276 1.89648 1.89222 3.05870 -1.13315 0.94699 -3.04573 -0.94327 1.13715 -0.07087 3.06199 0.48407 -2.67850 -1.63657 1.48403 2.61234 -0.55024 2.71532 -0.43552 -1.47994 1.65241 0.58814 -2.56270 3.12616 -0.03316 0.00549 3.12935 -3.12363 0.01004 -0.00300 3.13067 -0.00515 3.13604 -3.12862 0.01256 0.00014 -3.13769 -3.13352 0.01184 -3.13451 -1.04448 1.04952 1.06733 -3.12584 -1.03183 -1.05022 1.03980 3.13381 0.00228 -3.14130 -3.13890 0.00071 0.00023 -3.13938 3.13805 -0.00156 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 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 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00006 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00008 -0.00005 0.00002 0.00015 0.00003 -0.00014 -0.00004 -0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00006 -0.00001 -0.00009 0.00000 0.00005 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00000 -0.00002 0.00002 0.00001 0.00010 0.00003 0.00012 0.00054 0.00046 0.00056 -0.00010 -0.00021 -0.00257 -0.00248 -0.00268 -0.00260 -0.00255 -0.00246 0.00115 0.00104 0.00117 0.00106 0.00104 0.00093 0.00013 0.00011 0.00004 0.00002 -0.00009 -0.00025 -0.00001 -0.00016 0.00001 -0.00003 0.00003 -0.00001 -0.00008 -0.00006 0.00008 0.00010 0.00016 0.00013 0.00018 0.00015 0.00011 0.00016 0.00014 0.00011 0.00016 -0.00009 0.00006 -0.00006 0.00009 0.00013 -0.00002 0.00011 -0.00004 -0.00007 0.00010 0.00007 0.00002 -0.00001 0.00008 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00005 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00007 0.00002 0.00001 -0.00006 0.00003 -0.00007 -0.00001 0.00010 0.00006 -0.00008 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00005 -0.00005 -0.00004 -0.00012 0.00003 0.00013 -0.00001 0.00001 -0.00006 -0.00002 0.00008 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00007 -0.00013 0.00006 0.00001 -0.00002 0.00001 -0.00012 -0.00024 -0.00013 -0.00104 -0.00098 -0.00103 0.00012 0.00018 -0.00078 -0.00141 -0.00068 -0.00131 -0.00075 -0.00138 -0.00004 0.00002 -0.00011 -0.00005 -0.00011 -0.00005 -0.00063 -0.00081 -0.00001 -0.00018 0.00062 0.00066 0.00000 0.00003 -0.00004 0.00000 0.00014 0.00018 0.00006 0.00006 0.00002 0.00002 0.00038 0.00035 0.00032 0.00048 0.00046 0.00042 0.00039 0.00036 0.00033 0.00009 -0.00007 0.00005 -0.00011 -0.00010 0.00006 -0.00010 0.00006 -0.00012 0.00006 0.00006 0.00000 -0.00001 0.00011 -0.00005 0.00000 -0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00010 0.00005 -0.00021 -0.00005 0.00007 0.00009 -0.00013 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00004 -0.00006 0.00001 0.00003 -0.00001 0.00006 -0.00001 -0.00006 0.00007 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00008 0.00006 -0.00001 0.00000 0.00002 -0.00002 -0.00021 -0.00001 -0.00050 -0.00052 -0.00047 0.00002 -0.00003 -0.00336 -0.00390 -0.00336 -0.00390 -0.00330 -0.00384 0.00110 0.00105 0.00106 0.00101 0.00093 0.00088 -0.00050 -0.00069 0.00004 -0.00015 0.00053 0.00041 -0.00001 -0.00013 -0.00003 -0.00003 0.00017 0.00017 -0.00002 -0.00001 0.00010 0.00012 0.00054 0.00048 0.00050 0.00063 0.00057 0.00058 0.00053 0.00047 0.00049 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00002 2.73990 2.79449 2.65317 1.88179 2.35392 2.89124 2.92414 2.09981 2.67488 2.67505 2.66978 2.06647 2.66946 2.07181 2.88584 2.10244 2.09555 2.67280 2.07078 2.67307 2.07059 2.07089 2.08863 2.08506 2.08517 1.99109 1.91308 1.89342 1.94656 1.94389 1.89894 1.91684 1.86373 2.09378 2.09720 2.09200 2.09203 2.07695 2.11407 2.09648 2.09184 2.09483 1.86561 1.90793 1.91217 1.94084 1.93706 1.89982 2.14364 1.91366 2.22585 2.10046 2.08873 2.09399 2.09605 2.09086 2.09626 2.08933 2.09755 2.09630 1.92466 1.92483 1.93197 1.89275 1.89648 1.89225 3.05868 -1.13336 0.94698 -3.04622 -0.94379 1.13668 -0.07086 3.06196 0.48072 -2.68240 -1.63994 1.48013 2.60903 -0.55408 2.71642 -0.43447 -1.47888 1.65342 0.58907 -2.56182 3.12566 -0.03386 0.00553 3.12919 -3.12310 0.01044 -0.00301 3.13053 -0.00518 3.13601 -3.12845 0.01273 0.00011 -3.13770 -3.13342 0.01196 -3.13396 -1.04400 1.05002 1.06795 -3.12527 -1.03125 -1.04969 1.04027 3.13430 0.00228 -3.14131 -3.13891 0.00070 0.00026 -3.13934 3.13806 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.009160 0.002833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.072631e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 13 13 13 4 8 9 25 9 5 9 14 6 7 10 15 11 16 13 17 18 12 19 12 20 21 22 23 24 1.45 1.4787 1.404 0.9958 1.2456 1.5299 1.5474 1.1112 1.4155 1.4156 1.4128 1.0935 1.4126 1.0963 1.5271 1.1126 1.1089 1.4144 1.0958 1.4145 1.0957 1.0959 1.1053 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 9 1 1 1 5 5 9 4 4 6 5 5 10 5 5 11 1 1 1 13 13 17 2 2 3 6 6 12 7 7 12 10 10 11 8 8 8 22 22 23 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 8 8 8 4 4 4 25 25 1 1 9 9 14 14 1 1 5 5 14 14 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 1 1 1 17 17 17 18 18 18 6 6 19 19 7 7 20 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 4 4 4 8 8 8 9 9 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 5 9 14 13 17 18 3 4 6 7 6 7 6 7 2 3 2 3 2 3 10 15 10 15 11 16 11 16 12 19 12 19 12 20 12 20 22 23 24 22 23 24 22 23 24 11 21 11 21 10 21 10 175.2506 -64.9247 54.2587 -174.5073 -54.0456 65.1542 -4.0608 175.4393 27.7354 -153.4669 -93.7688 85.0289 149.6758 -31.5265 155.5763 -24.9535 -84.7941 94.6762 33.6981 -146.8317 179.116 -1.9001 0.3146 179.2985 -178.9709 0.5751 -0.172 179.3739 -0.2948 179.6816 -179.2567 0.7197 0.0079 -179.7764 -179.5372 0.6785 -179.5939 -59.8446 60.1332 61.1534 -179.0973 -59.1195 -60.1729 59.5764 179.5542 0.1306 -179.9831 -179.8457 0.0405 0.0132 -179.8731 179.7969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13238 0.85932 0.94379 0.92862 1.03192 1.09155 1.29893 0.22429 0.32070 0.44418 1.13232 0.85942 0.95036 0.87715 1.14308 1.10779 1.21294 0.37697 0.34132 0.43085 1.13246 0.85920 0.97828 0.81739 1.16406 1.16511 1.08124 0.38234 0.38736 0.19841 1.17435 0.81393 0.73987 0.65862 0.88497 0.78134 0.92424 0.02794 0.03014 0.17419 1.17434 0.81394 0.75463 0.39426 0.89192 0.85452 0.86445 -0.17245 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15.1561 12.1441 -4.1246 -1.6512 -4.7719 5.2930 -7.2011 18.8601 -2181.1238 -720.7937 -406.7415 -39.8254 -20.7944 -64.1981 -8.2473 10.3563 -54.3305 -475.7383 -455.3733 -196.0228 -4.4131 -17.8223 3.5456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s4;s6;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650389 0.000000 2.904185 2.327789 0.000000 1.449954 2.413835 2.508869 0.000000 2.418582 3.132488 3.338256 1.529917 0.000000 2.771405 4.275093 3.795771 2.550939 1.415513 0.000000 3.700743 3.336682 4.293532 2.553658 1.415569 2.450078 0.000000 1.478748 4.065191 3.251837 2.457380 3.778305 4.241756 4.940240 0.000000 2.478557 1.403966 1.245643 1.547417 2.502410 3.371994 3.292701 3.019503 0.000000 4.161622 5.294225 4.995443 3.849329 2.447707 1.412771 2.823859 5.637651 4.586345 0.000000 4.831428 4.571608 5.382866 3.852986 2.450774 2.829254 1.412626 6.181038 4.529030 2.446336 0.000000 5.019001 5.421054 5.681113 4.362057 2.832261 2.452666 2.449541 6.476211 5.064267 1.414401 1.414516 0.000000 2.414813 5.556762 4.423008 3.749576 4.814754 4.919879 6.071333 1.527127 4.409751 6.232953 7.177007 7.249257 0.000000 2.124011 2.452822 3.281483 1.111168 2.174560 3.411934 2.695302 2.702671 2.149876 4.586088 4.084080 4.858146 4.066928 0.000000 2.411392 4.632825 3.608682 2.734995 2.168057 1.093538 3.434401 3.783992 3.471892 2.188355 3.922621 3.449850 4.217133 3.721063 0.000000 4.072790 2.972807 4.489703 2.755347 2.179634 3.442891 1.096347 5.083311 3.339568 3.920186 2.178865 3.442922 6.355891 2.493949 4.336836 0.000000 2.124411 4.079321 3.874819 2.677420 4.062050 4.790562 4.994572 1.112572 3.358282 6.145496 6.307296 6.800307 2.190607 2.441766 4.532009 4.926955 0.000000 2.124700 3.745549 2.625384 2.764630 4.167044 4.654038 5.314151 1.108929 2.708119 6.064953 6.585280 6.905733 2.185138 3.110208 4.173869 5.404156 1.806850 0.000000 4.795648 6.235239 5.636703 4.724234 3.439075 2.174785 3.919661 6.237873 5.410868 1.095807 3.440088 2.179483 6.624023 5.536622 2.520644 5.015989 6.856059 6.660878 0.000000 5.804093 5.118120 6.237419 4.728126 3.441987 3.924955 2.175881 7.092391 5.323155 3.440859 1.095709 2.180906 8.145671 4.785690 5.018287 2.505768 7.110635 7.486149 4.347797 0.000000 6.080678 6.424663 6.690650 5.457919 3.928127 3.445477 3.442749 7.546255 6.120333 2.181712 2.181061 1.095868 8.258997 5.933577 4.357767 4.348444 7.877279 7.982920 2.512829 2.513890 0.000000 3.389055 6.143418 5.038702 4.603558 5.800522 5.993520 7.011936 2.173351 5.095022 7.324513 8.179055 8.318298 1.105257 4.785699 5.295901 7.192745 2.541762 2.530324 7.722543 9.118844 9.340404 0.000000 2.659873 5.850424 4.322520 4.054086 4.940729 4.767011 6.301084 2.172115 4.560839 6.024385 7.298392 7.183674 1.103362 4.622558 3.885241 6.732561 3.104720 2.525766 6.263257 8.328962 8.150102 1.791861 0.000000 2.668329 6.077612 5.177979 4.006243 4.865097 4.910023 6.048957 2.177245 4.980295 6.115702 7.063547 7.095322 1.103425 4.216391 4.273487 6.371768 2.534094 3.103264 6.478438 8.009156 8.059510 1.794313 1.790029 0.000000 4.412414 0.995799 2.416877 3.290893 3.947209 4.953533 4.131347 4.718707 1.975177 5.912633 5.243860 6.040402 6.177932 3.426972 5.254558 3.790798 4.809136 4.196999 6.797006 5.738189 6.992428 6.692707 6.385469 6.809292 0.000000 1.1690141 0.5182258 0.4170345 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4910 LenP2D= 16805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.07D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.860842226996 -612.853703429376 0.007138797620 -613.042517885755 -0.188814456378 -613.055889169745 -0.013371283990 -613.134912011950 -0.079022842205 -613.137081773714 -0.002169761764 -613.137283899622 -0.000202125908 -613.137356007724 -0.000072108101 -613.137357959989 -0.000001952265 -613.137375774930 -0.000017814941 -613.137375764447 0.000000010482 -613.137375901218 -0.000000136771 -613.137375933261 -0.000000032042 -613.137375936501 -0.000000003241 -613.137375936630 -0.000000000129 -613.137375936646 -0.000000000016 -613.137375936651 -0.000000000005 -613.137375937 17 6.108519537630e+02 -2.998729330085e+03 9.918355914664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.16905290e-01 -2.59351293e-01 6.75104082e-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 25 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 0.003579298 0.012451477 -0.004882362 0.020827824 -0.011487717 0.021377457 -0.029863118 0.001751436 -0.067506756 -0.013853069 -0.004577956 -0.002000881 0.006279759 -0.005980519 0.007986657 0.006580725 0.003897037 -0.007365299 0.001484932 -0.002751247 0.001522147 0.000194845 0.004330488 -0.005492468 0.017383473 -0.003041055 0.055060606 -0.000458511 0.006177535 -0.006593755 -0.008450564 -0.004708423 0.005374379 -0.010865134 0.001554578 -0.000283700 0.006907837 0.005414603 -0.000051884 -0.002949768 -0.001737374 -0.006162169 0.000618080 0.000587748 0.000307506 0.002366532 -0.003610393 0.004013508 0.003687752 -0.000630909 0.004708095 0.004039681 0.000515090 0.002310307 -0.001372417 0.003101281 -0.003065435 -0.003590384 -0.001936230 0.002839984 -0.004777614 0.001118531 -0.000349198 0.006207802 0.000878811 0.002527304 0.000328210 -0.003025925 -0.003067304 -0.002363213 0.001152779 0.003090220 -0.001942959 0.000556355 -0.004296958 0.067506756 0.012251620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.150491802927 -613.150628804428 -0.000137001500 -613.150627476064 0.000001328363 -613.150629616577 -0.000002140513 -613.150603936766 0.000025679812 -613.150603351926 0.000000584840 -613.150604124669 -0.000000772744 -613.150604118983 0.000000005686 -613.150604138675 -0.000000019692 -613.150604139026 -0.000000000351 -613.150604139036 -0.000000000010 -613.150604139049 -0.000000000013 -613.150604139 12 6.101799884315e+02 -2.979167991825e+03 9.824356972407e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -18.819905 -18.777207 -18.772115 -10.043594 -9.977221 -9.946089 -9.921557 -9.907992 -9.907536 -9.906845 -9.905640 -9.902525 -9.887236 -1.025727 -0.951248 -0.940544 -0.780425 -0.722112 -0.678278 -0.672739 -0.646173 -0.576754 -0.551017 -0.540434 -0.523053 -0.469942 -0.463908 -0.448183 -0.424660 -0.418866 -0.408559 -0.395050 -0.389036 -0.374495 -0.369620 -0.351990 -0.341536 -0.338005 -0.322393 -0.313302 -0.303593 -0.301342 -0.285443 -0.274668 -0.249648 -0.226663 -0.223146 -0.212972 -0.068096 -0.037041 -0.031027 0.028057 0.056497 0.089169 0.091084 0.100471 0.107475 0.126062 0.130467 0.140330 0.142626 0.152060 0.157462 0.164436 0.172707 0.175699 0.183650 0.190920 0.192968 0.212544 0.223028 0.225599 0.256863 0.260787 0.271327 0.278523 0.280791 0.286326 0.296925 0.315401 0.321579 0.323913 0.332376 0.346965 0.357658 0.361940 0.367207 0.386483 0.393031 0.396926 0.401405 0.409830 0.429086 0.441733 0.457339 0.460315 0.480749 0.495475 0.500126 0.506481 0.543567 0.575302 0.597365 0.607739 0.622649 0.637385 0.658505 0.681074 0.706960 0.727363 0.768852 0.773356 0.800784 0.833630 0.854013 0.874134 0.890538 0.899869 0.920363 0.925006 0.954358 0.967878 0.986674 1.021986 1.038037 1.052874 1.063888 1.085202 1.097133 1.128254 1.138651 1.174000 1.213357 1.251475 1.270643 1.315348 1.338470 1.487487 1.590763 1.722139 1.798460 22.292257 22.434023 22.510576 22.543023 22.555491 22.607054 22.628408 22.660278 22.682789 22.778287 41.443324 41.532457 41.560283 29.116093 29.116862 29.117147 15.956998 15.957446 15.959660 15.954586 15.954889 15.955880 15.956261 15.955931 15.954603 15.956590 2.507512 2.657626 2.682302 1.510180 1.575024 1.571946 1.612887 1.732545 1.695301 1.536989 1.510411 1.639221 1.255693 1.277152 1.562708 1.436067 2.006088 1.368449 1.443339 1.377756 1.352943 1.460703 2.066355 1.383051 1.298060 1.047083 1.183440 1.495869 1.428554 2.384964 2.097790 2.263392 1.309231 1.434731 2.011689 2.120323 1.389645 1.684149 1.657211 1.892009 1.408916 1.501497 1.436889 1.398354 1.609869 1.292006 1.987984 1.273632 1.373301 1.337038 1.312824 1.286146 1.405400 0.987572 1.509602 1.189218 1.437076 1.358659 1.149095 2.017526 1.441340 1.357948 1.405300 1.396054 1.518452 1.472367 1.588355 1.379158 1.453367 1.612124 1.391745 2.088593 1.927226 2.110934 1.477751 1.642693 1.879991 1.950672 1.708161 2.303462 1.973617 2.140877 2.596736 2.120179 1.827383 1.943680 2.476214 2.041681 2.522585 2.158551 2.300403 2.700561 2.761651 1.992409 2.290669 2.691438 2.537769 2.755043 2.630761 2.736769 2.619795 2.859323 2.877427 2.885672 2.918355 2.931031 2.954161 2.895010 2.785370 2.972957 2.865707 2.830229 2.977302 2.829948 2.626867 2.657708 2.638226 2.685284 2.563021 2.929790 2.780070 2.733186 2.912351 2.775602 2.928942 4.862382 5.236958 5.232805 57.409361 57.399662 57.402171 57.408091 57.406151 57.394908 57.388758 57.387879 57.396561 57.382184 105.854490 105.840963 105.844034 6.101799884315D+02 PT2756.600S 2018-03-14T06:52:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.275684 -0.432202 -0.165831 -0.209588 0.448428 -0.347852 -0.449374 -0.232527 0.161571 -0.231747 -0.225196 -0.240345 -0.690167 0.232323 0.263035 0.236745 0.202105 0.223269 0.229954 0.228815 0.230931 0.206440 0.231039 0.234583 0.371275 0.00000 -9.94609 -9.92156 -9.90799 -9.90754 -9.90685 -9.90564 -9.90252 -9.88724 -1.02573 -0.95125 -0.94054 -0.78043 -0.72211 -0.67828 -0.67274 -0.64617 -0.57675 -0.55102 -0.54043 -0.52305 -0.46994 -0.46391 -0.44818 -0.42466 -0.41887 -0.40856 -0.39505 -0.38904 -0.37449 -0.36962 -0.35199 -0.34154 -0.33800 -0.32239 -0.31330 -0.30359 -0.30134 -0.28544 -0.27467 -0.24965 -0.22666 -0.22315 -0.21297 -0.06810 -0.03704 -0.03103 0.02806 0.05650 0.08917 0.09108 0.10047 0.10748 0.12606 0.13047 0.14033 0.14263 0.15206 0.15746 0.16444 0.17271 0.17570 0.18365 0.19092 0.19297 0.21254 0.22303 0.22560 0.25686 0.26079 0.27133 0.27852 0.28079 0.28633 0.29693 0.31540 0.32158 0.32391 0.33238 0.34697 0.35766 0.36194 0.36721 0.38648 0.39303 0.39693 0.40140 0.40983 0.42909 0.44173 0.45734 0.46031 0.48075 0.49547 0.50013 0.50648 0.54357 0.57530 0.59737 0.60774 0.62265 0.63738 0.65851 0.68107 0.70696 0.72736 0.76885 0.77336 0.80078 0.83363 0.85401 0.87413 0.89054 0.89987 0.92036 0.92501 0.95436 0.96788 0.98667 1.02199 1.03804 1.05287 1.06389 1.08520 1.09713 1.12825 1.13865 1.17400 1.21336 1.25148 1.27064 1.31535 1.33847 1.48749 1.59076 1.72214 1.79846 22.29226 22.43402 22.51058 22.54302 22.55549 22.60705 22.62841 22.66028 22.68279 22.77829 41.44332 41.53246 41.56028 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13240 0.85932 0.94322 0.93668 0.99049 1.08857 1.33027 0.20223 0.34219 0.45861 1.13237 0.85937 0.95445 0.88660 1.25764 0.98996 1.19530 0.50262 0.20667 0.43109 1.13255 0.85912 0.97998 0.84779 1.02122 1.30206 1.04818 0.34247 0.44807 0.22752 1.17438 0.81394 0.73908 0.64469 0.87477 0.77143 0.93014 0.03245 0.04389 0.15616 1.17439 0.81392 0.75518 0.41551 0.87309 0.86129 0.85227 -0.16662 0.01840 0.01094 1.17439 0.81402 0.75349 0.55754 0.93687 0.84441 0.82873 0.08073 0.18136 0.19058 1.17439 0.81406 0.75192 0.55119 0.91753 0.85318 0.84310 0.04831 0.21168 0.23042 1.17443 0.81421 0.74717 0.60553 0.69775 0.93326 0.94764 0.03491 0.10200 0.16502 1.17473 0.81389 0.81273 0.26386 0.73290 0.83459 0.84300 0.16919 0.10510 0.09481 1.17442 0.81414 0.75533 0.52325 0.91474 0.84881 0.83970 -0.02395 0.18601 0.18920 1.17442 0.81415 0.75547 0.51768 0.92256 0.84456 0.83671 0.06159 0.14352 0.15410 1.17443 0.81417 0.75610 0.53271 0.93772 0.83493 0.82752 0.13523 0.10802 0.11682 1.17422 0.81435 0.72686 0.68252 0.91441 0.86907 0.93415 0.19512 0.13456 0.23551 0.51030 0.25327 0.51108 0.21556 0.51497 0.24211 0.51546 0.29911 0.51420 0.26403 0.51585 0.25759 0.51603 0.25796 0.51588 0.25590 0.50798 0.28682 0.50823 0.25724 0.50878 0.26298 0.47220 0.14875 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 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 -0.283969 -0.416073 -0.208969 -0.180930 0.391632 -0.362112 -0.395782 -0.221910 0.155207 -0.221640 -0.224757 -0.237639 -0.680776 0.236431 0.273361 0.242923 0.185425 0.221770 0.226564 0.226007 0.228219 0.205199 0.234533 0.228234 0.379053 0.00000 1.23754674e-01 -4.77865621e-01 6.06541045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3146 -1.2146 1.5417 1.9877 -65.9768 -69.5745 -79.6049 0.0557 4.6843 -3.1973 5.7419 2.1443 -7.8862 0.0557 4.6843 -3.1973 -27.7920 -38.2664 6.1469 4.2490 7.6931 9.2633 -13.7739 4.6107 -14.3020 9.2421 -2200.6590 -768.8991 -345.0589 -55.5646 26.1015 -131.1284 39.9891 20.6231 -13.8837 -536.7655 -476.7081 -204.6181 -31.0788 -1.7060 -13.6248 0 -613.1506041 3.787E-9 1.011E-5 4.2689749,1.594214,-5.8631889,0.0414071,3.4826521,-2.3771098 C01 [X(C10H12O3)] 0.1237547 -0.4778656 0.606541 @ -0.000034489 0.000019208 -0.000009216 -0.000011124 0.000002431 0.000005473 -0.000009023 0.000000649 0.000014020 0.000013373 -0.000019943 0.000005785 -0.000000294 0.000019887 0.000020143 0.000005871 -0.000011010 -0.000019332 0.000024749 0.000003524 -0.000015188 0.000010690 -0.000008046 0.000017723 0.000008528 0.000006212 -0.000022720 0.000000191 -0.000009444 0.000008967 -0.000000413 -0.000013114 -0.000001827 -0.000002109 0.000010218 -0.000004383 0.000009236 0.000004968 -0.000002772 -0.000005559 -0.000006674 -0.000004108 -0.000001646 0.000013142 0.000011478 -0.000005746 -0.000003965 0.000008654 -0.000007914 -0.000000345 -0.000009346 0.000013526 -0.000000795 -0.000005339 0.000000936 0.000000209 -0.000000086 0.000000581 -0.000002129 0.000000768 0.000000970 -0.000001556 0.000002970 -0.000003303 0.000003095 -0.000001851 -0.000007537 -0.000007605 0.000000464 0.000001586 -0.000002384 0.000002487 -0.000001078 0.000003469 -0.000002765 168.10519999999997 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s4;s6;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000272747 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s4;s6;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27325.inp" -scrdir="/scratch/" chk=000272747-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 000272747 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 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 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 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 (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| 0.000103 0.000030 0.020797 0.005762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.891030e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.4016825855 154 360 154 48 48 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 25 25 25 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 0 168.10519999999997 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s4;s6;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650389 0.000000 2.904185 2.327790 0.000000 1.449954 2.413835 2.508869 0.000000 2.418582 3.132488 3.338257 1.529917 0.000000 2.771405 4.275094 3.795771 2.550939 1.415513 0.000000 3.700743 3.336682 4.293533 2.553657 1.415569 2.450078 0.000000 1.478748 4.065191 3.251837 2.457380 3.778305 4.241756 4.940239 0.000000 2.478556 1.403966 1.245644 1.547417 2.502409 3.371994 3.292701 3.019503 0.000000 4.161621 5.294225 4.995443 3.849329 2.447706 1.412771 2.823859 5.637650 4.586345 0.000000 4.831428 4.571608 5.382867 3.852986 2.450774 2.829254 1.412626 6.181039 4.529030 2.446337 0.000000 5.019002 5.421054 5.681114 4.362057 2.832261 2.452666 2.449541 6.476211 5.064267 1.414402 1.414516 0.000000 2.414813 5.556763 4.423008 3.749576 4.814755 4.919879 6.071333 1.527127 4.409750 6.232953 7.177007 7.249257 0.000000 2.124011 2.452822 3.281483 1.111168 2.174560 3.411934 2.695302 2.702671 2.149876 4.586087 4.084080 4.858146 4.066928 0.000000 2.411392 4.632825 3.608683 2.734995 2.168058 1.093538 3.434401 3.783992 3.471892 2.188354 3.922622 3.449851 4.217133 3.721063 0.000000 4.072790 2.972807 4.489703 2.755347 2.179634 3.442892 1.096347 5.083311 3.339567 3.920186 2.178865 3.442923 6.355891 2.493949 4.336836 0.000000 2.124411 4.079321 3.874820 2.677421 4.062051 4.790563 4.994572 1.112572 3.358282 6.145496 6.307297 6.800308 2.190606 2.441766 4.532010 4.926956 0.000000 2.124700 3.745549 2.625384 2.764630 4.167045 4.654039 5.314151 1.108930 2.708119 6.064953 6.585281 6.905734 2.185138 3.110209 4.173870 5.404156 1.806850 0.000000 4.795647 6.235239 5.636703 4.724233 3.439075 2.174784 3.919661 6.237872 5.410867 1.095807 3.440088 2.179483 6.624022 5.536622 2.520644 5.015989 6.856058 6.660878 0.000000 5.804093 5.118120 6.237419 4.728125 3.441986 3.924955 2.175881 7.092391 5.323155 3.440858 1.095708 2.180905 8.145670 4.785690 5.018287 2.505769 7.110635 7.486149 4.347797 0.000000 6.080678 6.424663 6.690651 5.457918 3.928126 3.445477 3.442749 7.546254 6.120332 2.181712 2.181061 1.095867 8.258996 5.933577 4.357767 4.348444 7.877279 7.982920 2.512829 2.513889 0.000000 3.389055 6.143418 5.038703 4.603559 5.800522 5.993520 7.011936 2.173351 5.095022 7.324512 8.179055 8.318298 1.105257 4.785699 5.295901 7.192744 2.541762 2.530324 7.722542 9.118844 9.340404 0.000000 2.659873 5.850424 4.322519 4.054086 4.940729 4.767011 6.301084 2.172115 4.560838 6.024384 7.298392 7.183674 1.103363 4.622558 3.885241 6.732561 3.104720 2.525765 6.263256 8.328961 8.150102 1.791861 0.000000 2.668329 6.077613 5.177979 4.006244 4.865097 4.910024 6.048957 2.177245 4.980295 6.115702 7.063547 7.095322 1.103425 4.216391 4.273487 6.371768 2.534094 3.103265 6.478437 8.009156 8.059509 1.794312 1.790029 0.000000 4.412414 0.995799 2.416877 3.290893 3.947208 4.953532 4.131347 4.718708 1.975177 5.912633 5.243860 6.040402 6.177932 3.426972 5.254558 3.790797 4.809137 4.196999 6.797005 5.738189 6.992427 6.692707 6.385468 6.809292 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,8,12,10,11,6,7,5,4,9,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s4;s6;s7;s8;s8;s10;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1690140 0.5182258 0.4170345 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= 5253 NPrTT= 26874 LenC2= 4910 LenP2D= 16805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.07D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.879511657648 -612.828818555833 0.050693101815 -613.034292523829 -0.205473967996 -613.006332235882 0.027960287947 -613.122937247139 -0.116605011257 -613.150095847100 -0.027158599961 -613.150428589987 -0.000332742887 -613.150577020096 -0.000148430109 -613.150580395539 -0.000003375442 -613.150569881386 0.000010514153 -613.150569425310 0.000000456076 -613.150570118248 -0.000000692939 -613.150570136499 -0.000000018251 -613.150570142847 -0.000000006348 -613.150570143210 -0.000000000363 -613.150570143259 -0.000000000049 -613.150570143262 -0.000000000003 -613.150570143 17 6.101801470477e+02 -2.979168231545e+03 9.824358317684e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.24D+02 5.59D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 6.12D+01 2.01D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 2.87D-01 5.57D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 8.61D-05 7.13D-04. 49 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.51D-08 1.29D-05. 5 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.39D-12 1.33D-07. 1 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 4.94D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.817 2.496 107.350 5.023 -18.264 89.539 241.021 4.302 186.037 20.541 -59.868 179.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT922.700S 2018-03-14T06:56:15.000+01:00 -18.81990 -18.77720 -18.77210 -10.04359 -9.97722 -9.94609 -9.92156 -9.90799 -9.90753 -9.90685 -9.90564 -9.90252 -9.88723 -1.02572 -0.95124 -0.94054 -0.78042 -0.72211 -0.67828 -0.67274 -0.64617 -0.57675 -0.55102 -0.54043 -0.52305 -0.46993 -0.46390 -0.44818 -0.42466 -0.41886 -0.40856 -0.39505 -0.38904 -0.37450 -0.36962 -0.35199 -0.34154 -0.33800 -0.32239 -0.31330 -0.30359 -0.30134 -0.28544 -0.27466 -0.24965 -0.22666 -0.22315 -0.21296 -0.06809 -0.03704 -0.03103 0.02806 0.05651 0.08916 0.09108 0.10047 0.10748 0.12607 0.13047 0.14033 0.14263 0.15207 0.15747 0.16444 0.17271 0.17570 0.18365 0.19092 0.19297 0.21255 0.22302 0.22561 0.25687 0.26076 0.27134 0.27852 0.28079 0.28630 0.29695 0.31538 0.32161 0.32394 0.33239 0.34700 0.35766 0.36195 0.36723 0.38648 0.39303 0.39694 0.40143 0.40986 0.42907 0.44174 0.45734 0.46033 0.48076 0.49547 0.50012 0.50646 0.54359 0.57531 0.59738 0.60773 0.62265 0.63738 0.65855 0.68106 0.70697 0.72733 0.76887 0.77335 0.80077 0.83363 0.85402 0.87412 0.89052 0.89985 0.92036 0.92500 0.95436 0.96788 0.98667 1.02198 1.03803 1.05287 1.06391 1.08520 1.09714 1.12824 1.13864 1.17401 1.21335 1.25148 1.27064 1.31534 1.33848 1.48749 1.59077 1.72214 1.79847 22.29226 22.43402 22.51058 22.54302 22.55549 22.60706 22.62841 22.66028 22.68279 22.77828 41.44333 41.53246 41.56029 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 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 -0.284045 -0.416072 -0.209005 -0.180704 0.391463 -0.362000 -0.395830 -0.221955 0.155233 -0.221723 -0.224691 -0.237631 -0.680696 0.236386 0.273345 0.242961 0.185437 0.221772 0.226607 0.225984 0.228209 0.205173 0.234516 0.228220 0.379045 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.284045 -0.037027 -0.209005 0.055682 0.391463 -0.088655 -0.152869 0.185253 0.155233 0.004884 0.001293 -0.009422 -0.012787 0.00000 6.78135105e-02 4.95820399e-01 -6.00904234e-01 1.46816811e+02 2.49641307e+00 1.07349576e+02 5.02347864e+00 -1.82642753e+01 8.95385012e+01 -6.5803 -4.5785 -0.0009 -0.0005 0.0004 5.6926 23.3830 49.3525 60.8168 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 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 23.3584 49.3504 60.7879 76.7929 91.0467 116.7698 210.5511 236.7425 260.2922 282.8238 306.8262 347.9206 401.8810 470.9946 496.6386 550.1975 611.1123 618.5833 630.6662 687.9004 702.7819 752.3046 819.4440 840.6811 852.1779 855.2752 881.1191 934.2870 980.5327 990.2170 998.8626 1008.4455 1024.2611 1028.1379 1069.7986 1092.2474 1116.4269 1137.5640 1172.5478 1185.1967 1195.0425 1227.2007 1259.8090 1271.1016 1309.1815 1329.3691 1378.7655 1387.3652 1397.1964 1439.4714 1459.7635 1478.6057 1481.3547 1489.8363 1595.9912 1611.7942 1670.0118 2937.3340 2957.2192 2995.8192 3006.5269 3093.3926 3104.5481 3123.6241 3131.9378 3144.9565 3160.7784 3176.6484 3509.1967 3.9317 8.9743 2.2832 3.5675 3.3588 4.3130 2.7982 1.7625 2.7565 5.5143 4.5523 4.9237 2.8260 3.5482 3.1523 2.7464 4.4733 2.1323 4.9366 4.2174 1.8920 1.8703 1.1184 3.5157 3.4320 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