Gaussian 09 GINC-KIMIK2072 CBGUSER 000137610 EM64L-G09RevD.01 11-Jul-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 172.13849999999996 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;s1s4s5;s2;s3;s4;s5;s9;s10s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25211.inp" -scrdir="/scratch/" chk=000137610.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137610 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 R26 R27 1 2 2 2 3 3 4 4 4 5 5 5 6 7 9 9 10 10 11 11 11 12 12 12 13 13 14 8 3 6 9 7 10 6 8 11 7 8 12 15 16 13 17 14 18 19 20 21 22 23 24 14 25 26 1.2281 1.4036 1.4694 1.4095 1.4696 1.4096 1.3413 1.4874 1.5023 1.341 1.4874 1.5023 1.0897 1.0896 1.3943 1.089 1.3942 1.0889 1.0952 1.095 1.0951 1.0952 1.095 1.0951 1.3871 1.0858 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 6 2 2 7 6 6 8 7 7 8 2 2 4 3 3 5 1 1 4 2 2 13 3 3 14 4 4 4 19 19 20 5 5 5 22 22 23 9 9 14 10 10 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 6 9 9 7 10 10 8 11 11 8 12 12 4 15 15 5 16 16 4 5 5 13 17 17 14 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 13 26 26 124.5914 118.9405 116.4182 124.5866 118.9514 116.4128 123.4078 121.7279 114.8381 123.4204 121.7216 114.8307 127.9964 114.2526 117.639 127.996 114.2528 117.6374 120.9287 120.9191 117.7006 121.3701 120.5122 118.1176 121.3636 120.5113 118.1249 110.2731 110.5831 112.1818 108.5137 107.5057 107.6457 112.1798 110.579 110.2758 107.6457 107.5015 108.5217 119.6809 120.0935 120.2247 119.6878 120.086 120.2254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 6 6 9 9 3 3 9 9 3 3 6 6 2 2 10 10 2 2 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 8 8 12 12 7 7 12 12 7 7 7 8 8 8 2 2 17 17 3 3 18 18 9 9 25 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 13 13 13 13 3 3 3 3 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 10 7 10 4 15 4 15 13 17 13 17 5 16 5 16 14 18 14 18 2 15 2 15 1 5 1 5 19 20 21 19 20 21 3 16 3 16 1 4 1 4 22 23 24 22 23 24 14 25 14 25 13 26 13 26 10 26 10 26 0.0254 -177.3273 177.3569 0.0042 -32.7652 151.2127 149.8423 -26.1799 0.6165 -179.5342 178.1637 -1.9869 32.7423 -151.2652 -149.8441 26.1484 -0.6164 179.5444 -178.183 1.9777 3.0187 178.9246 -175.0218 0.8841 -137.2225 50.4191 40.941 -131.4174 -124.8116 115.1686 -5.0166 56.9909 -63.0289 176.7859 -3.0361 -178.9115 174.9637 -0.9117 137.2345 -50.4064 -40.8909 131.4682 5.0309 -115.1501 124.8211 -176.8085 63.0105 -57.0183 -0.6296 179.7072 179.5175 -0.1456 0.6122 -179.6955 -179.5449 0.1475 0.0129 -179.6791 179.6756 -0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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= 5558 LenP2D= 19253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.36D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00307 0.00736 0.01416 0.01628 0.01635 0.01659 0.01807 0.01934 0.02053 0.02062 0.02069 0.02114 0.02188 0.02201 0.02223 0.02371 0.02482 0.04309 0.06910 0.07054 0.07322 0.07418 0.15883 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16052 0.16194 0.16411 0.22000 0.22487 0.22901 0.23534 0.24496 0.24799 0.25000 0.25000 0.25000 0.25203 0.31818 0.32140 0.32560 0.33469 0.34097 0.34221 0.34226 0.34239 0.34244 0.34470 0.34698 0.34849 0.34909 0.34932 0.35187 0.35204 0.35300 0.35831 0.40965 0.40987 0.44243 0.45643 0.46788 0.48215 0.54569 0.58503 0.89346 RFO step: Lambda=-6.13342544D-08. 1 2 0.00071248 0.00000060 0.00000114 0.00000099 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 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D54 D55 D56 D57 D58 D59 D60 2.43135 2.72412 2.74543 2.70700 2.74543 2.70700 2.61427 2.81460 2.86824 2.61428 2.81460 2.86824 2.08015 2.08015 2.64812 2.07195 2.64813 2.07195 2.08849 2.08858 2.08419 2.08419 2.08859 2.08849 2.68453 2.06916 2.06916 2.19581 2.06396 2.02342 2.19581 2.06395 2.02342 2.23879 2.06881 1.97558 2.23879 2.06881 1.97558 2.33288 1.96132 1.98899 2.33288 1.96132 1.98898 2.05511 2.05511 2.17297 2.13472 2.06333 2.08513 2.13472 2.06333 2.08513 1.92821 1.92809 1.94903 1.83701 1.90916 1.90896 1.94903 1.92809 1.92821 1.90896 1.90916 1.83701 2.08451 2.09857 2.10011 2.08451 2.09857 2.10011 0.00000 3.14149 -3.14148 0.00000 0.00488 -3.13846 -3.13682 0.00303 -0.00045 3.14159 3.14124 0.00009 -0.00488 3.13845 3.13682 -0.00304 0.00044 -3.14159 -3.14124 -0.00010 -0.00088 -3.14071 3.14008 0.00026 3.13689 -0.00664 -0.00411 3.13555 -2.12760 2.13012 0.00143 1.01346 -1.01201 -3.14069 0.00087 3.14071 -3.14011 -0.00027 -3.13688 0.00665 0.00413 -3.13553 -0.00143 -2.13012 2.12760 3.14069 1.01200 -1.01347 0.00045 -3.14129 -3.14159 -0.00015 -0.00045 3.14129 3.14159 0.00015 0.00000 3.14144 -3.14144 0.00000 0.00018 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 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 0.00001 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 -0.00001 -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 0.00011 -0.00012 0.00012 0.00000 0.00012 0.00000 -0.00003 -0.00011 -0.00002 -0.00003 -0.00011 -0.00002 -0.00003 -0.00003 0.00004 -0.00003 0.00004 -0.00003 0.00009 -0.00009 0.00001 0.00001 -0.00009 0.00009 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00003 0.00004 -0.00006 0.00000 -0.00007 0.00008 0.00000 -0.00007 0.00007 -0.00006 -0.00006 0.00013 -0.00006 -0.00006 0.00013 -0.00005 -0.00005 0.00010 -0.00005 0.00011 -0.00006 -0.00005 0.00011 -0.00006 -0.00010 0.00020 0.00000 -0.00005 -0.00019 0.00013 0.00000 0.00020 -0.00010 0.00013 -0.00019 -0.00005 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00007 0.00009 -0.00008 -0.00006 -0.00004 -0.00006 -0.00003 -0.00009 0.00007 -0.00009 0.00007 0.00006 0.00004 0.00006 0.00003 -0.00004 0.00013 -0.00029 -0.00012 -0.00007 -0.00008 0.00017 0.00016 0.00171 0.00171 0.00140 0.00149 0.00149 0.00118 0.00004 -0.00012 0.00028 0.00012 0.00007 0.00008 -0.00016 -0.00015 -0.00139 -0.00170 -0.00170 -0.00119 -0.00150 -0.00150 0.00006 0.00008 0.00004 0.00006 -0.00006 -0.00008 -0.00004 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00015 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00005 -0.00005 0.00010 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00010 -0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00010 0.00006 0.00003 0.00001 0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00000 -0.00012 0.00013 0.00000 -0.00018 0.00021 -0.00031 0.00009 0.00003 -0.00007 0.00015 0.00004 0.00018 -0.00019 0.00031 -0.00006 -0.00004 0.00007 -0.00015 -0.00004 0.00023 -0.00017 0.00024 -0.00016 -0.00013 -0.00017 -0.00014 -0.00018 0.00028 0.00027 0.00032 0.00028 0.00028 0.00032 -0.00023 0.00014 -0.00019 0.00018 0.00013 0.00017 0.00010 0.00014 -0.00033 -0.00029 -0.00029 -0.00030 -0.00026 -0.00026 -0.00003 -0.00010 0.00007 0.00001 0.00004 0.00010 -0.00007 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00026 -0.00012 0.00009 -0.00002 0.00009 -0.00002 -0.00001 -0.00015 -0.00003 -0.00001 -0.00014 -0.00003 -0.00003 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00008 -0.00007 -0.00001 -0.00001 -0.00007 0.00008 -0.00002 0.00000 0.00000 0.00005 0.00005 -0.00010 0.00005 0.00005 -0.00010 -0.00005 -0.00004 0.00010 -0.00005 -0.00004 0.00009 -0.00010 -0.00006 0.00016 -0.00010 -0.00006 0.00016 -0.00010 -0.00010 0.00019 -0.00007 0.00012 -0.00005 -0.00007 0.00012 -0.00005 -0.00004 0.00010 -0.00001 -0.00002 -0.00018 0.00016 -0.00001 0.00009 -0.00004 0.00016 -0.00018 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00013 0.00013 0.00000 -0.00009 0.00014 -0.00022 0.00001 -0.00003 -0.00011 0.00009 0.00001 0.00009 -0.00012 0.00021 0.00001 0.00003 0.00011 -0.00009 -0.00001 0.00019 -0.00004 -0.00005 -0.00029 -0.00021 -0.00025 0.00003 -0.00001 0.00199 0.00198 0.00172 0.00177 0.00177 0.00151 -0.00019 0.00002 0.00009 0.00030 0.00020 0.00025 -0.00006 -0.00002 -0.00173 -0.00199 -0.00199 -0.00149 -0.00175 -0.00176 0.00003 -0.00001 0.00011 0.00007 -0.00003 0.00002 -0.00011 -0.00007 0.00000 -0.00004 0.00004 0.00000 2.43161 2.72400 2.74552 2.70698 2.74552 2.70698 2.61427 2.81446 2.86821 2.61427 2.81446 2.86821 2.08012 2.08012 2.64815 2.07194 2.64815 2.07194 2.08857 2.08851 2.08419 2.08419 2.08851 2.08857 2.68450 2.06915 2.06915 2.19586 2.06400 2.02332 2.19586 2.06400 2.02332 2.23874 2.06877 1.97568 2.23874 2.06877 1.97568 2.33278 1.96126 1.98915 2.33278 1.96126 1.98914 2.05501 2.05501 2.17316 2.13465 2.06345 2.08508 2.13465 2.06345 2.08508 1.92817 1.92818 1.94901 1.83699 1.90898 1.90912 1.94901 1.92818 1.92817 1.90912 1.90898 1.83699 2.08453 2.09855 2.10011 2.08453 2.09855 2.10011 0.00000 3.14136 -3.14135 0.00000 0.00479 -3.13832 -3.13703 0.00304 -0.00047 3.14148 3.14133 0.00010 -0.00479 3.13833 3.13703 -0.00303 0.00047 -3.14148 -3.14133 -0.00010 -0.00069 -3.14074 3.14003 -0.00002 3.13668 -0.00689 -0.00408 3.13554 -2.12561 2.13210 0.00315 1.01524 -1.01024 -3.13919 0.00068 3.14073 -3.14002 0.00003 -3.13667 0.00689 0.00407 -3.13555 -0.00316 -2.13210 2.12560 3.13920 1.01025 -1.01523 0.00048 -3.14131 -3.14148 -0.00008 -0.00048 3.14131 3.14148 0.00008 0.00000 3.14140 -3.14140 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000019 0.003328 0.000712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.490243e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 4 5 5 5 6 7 9 9 10 10 11 11 11 12 12 12 13 13 14 8 3 6 9 7 10 6 8 11 7 8 12 15 16 13 17 14 18 19 20 21 22 23 24 14 25 26 1.2866 1.4415 1.4528 1.4325 1.4528 1.4325 1.3834 1.4894 1.5178 1.3834 1.4894 1.5178 1.1008 1.1008 1.4013 1.0964 1.4013 1.0964 1.1052 1.1052 1.1029 1.1029 1.1052 1.1052 1.4206 1.0949 1.0949 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 6 2 2 7 6 6 8 7 7 8 2 2 4 3 3 5 1 1 4 2 2 13 3 3 14 4 4 4 19 19 20 5 5 5 22 22 23 9 9 14 10 10 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 6 9 9 7 10 10 8 11 11 8 12 12 4 15 15 5 16 16 4 5 5 13 17 17 14 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 13 26 26 125.8107 118.256 115.9334 125.8107 118.2559 115.9334 128.2734 118.534 113.1926 128.2734 118.534 113.1927 133.6641 112.3754 113.9605 133.6641 112.3755 113.9604 117.749 117.749 124.5019 122.3106 118.2203 119.4691 122.3106 118.2203 119.4691 110.4785 110.4712 111.6711 105.2527 109.387 109.3755 111.6711 110.4713 110.4784 109.3755 109.3871 105.2527 119.4334 120.2392 120.3274 119.4334 120.2392 120.3274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 9 9 3 3 9 9 3 3 6 6 2 2 10 10 2 2 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 8 8 12 12 7 7 12 12 7 7 7 8 8 8 2 2 17 17 3 3 18 18 9 9 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 13 13 13 3 3 3 3 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 10 7 10 4 15 4 15 13 17 13 17 5 16 5 16 14 18 14 18 2 15 2 15 1 5 1 5 19 20 21 19 20 21 3 16 3 16 1 4 1 4 22 23 24 22 23 24 14 25 14 25 13 26 13 26 10 26 10 0.0002 179.9941 -179.9938 0.0001 0.2796 -179.8207 -179.7263 0.1734 -0.0255 179.9998 179.9799 0.0053 -0.2795 179.82 179.7266 -0.174 0.0255 -180.0 -179.9801 -0.0055 -0.0507 -179.9493 179.9136 0.015 179.7303 -0.3804 -0.2356 179.6538 -121.9023 122.0468 0.0821 58.0672 -57.9837 -179.9484 0.0499 179.9493 -179.9149 -0.0156 -179.7298 0.3808 0.2366 -179.6528 -0.082 -122.0467 121.9025 179.948 57.9834 -58.0675 0.0257 -179.9828 -179.9999 -0.0085 -0.0258 179.9827 179.9999 0.0085 0.0001 179.9915 -179.9913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;s1s4s5;s2;s3;s4;s5;s9;s10s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.114463 0.000000 4.114600 1.403600 0.000000 2.366039 2.526799 3.155709 0.000000 2.365943 3.155536 2.526725 2.545900 0.000000 3.501112 1.469396 2.543816 1.341274 3.101565 0.000000 3.500981 2.543903 1.469556 3.101562 1.341031 3.072000 0.000000 1.228061 3.066597 3.066728 1.487397 1.487415 2.491636 2.491588 0.000000 5.318957 1.409542 2.423145 3.682059 4.539045 2.447233 3.806903 4.375121 0.000000 5.319166 2.423296 1.409559 4.539299 3.681915 3.806885 2.447313 4.375298 2.768000 0.000000 2.891203 3.890770 4.640834 1.502269 3.723399 2.484975 4.492136 2.519199 4.866922 6.025475 0.000000 2.890621 4.640806 3.890654 3.723641 1.502277 4.492492 2.484698 2.519117 6.025315 4.866519 4.559400 0.000000 6.286744 2.444769 2.814835 4.917540 5.264148 3.749612 4.280321 5.366968 1.394266 2.404866 6.196937 6.687419 0.000000 6.286812 2.814905 2.444632 5.264347 4.917273 4.280221 3.749600 5.367000 2.404855 1.394182 6.687683 6.196448 1.387100 0.000000 4.381741 2.159193 3.420477 2.083901 4.136158 1.089736 4.073186 3.460748 2.608117 4.547623 2.655318 5.469374 3.983393 4.777198 0.000000 4.381372 3.420630 2.159258 4.136119 2.083586 4.073233 1.089635 3.460567 4.547727 2.608027 5.468875 2.654892 4.777334 3.983307 5.014200 0.000000 5.727170 2.175213 3.416472 3.900008 5.272414 2.643639 4.709644 4.857565 1.089034 3.856721 4.818088 6.764479 2.135689 3.379424 2.381625 5.519838 0.000000 5.727272 3.416483 2.175134 5.272493 3.899746 4.709486 2.643576 4.857630 3.856623 1.088932 6.764383 4.817438 3.379377 2.135611 5.519577 2.381335 4.945100 0.000000 3.080465 4.562624 5.098780 2.143951 3.740687 3.223101 4.660920 2.765743 5.669243 6.508074 1.095227 4.246193 6.957718 7.316256 3.452148 5.515461 5.714763 7.134798 0.000000 2.735693 4.484245 5.234619 2.147637 4.223600 3.173067 5.101666 2.815644 5.375575 6.578637 1.094959 4.988519 6.684842 7.203717 3.370707 6.116271 5.269022 7.311172 1.777651 0.000000 3.948111 4.092881 5.066077 2.167538 4.567942 2.625823 5.138346 3.469526 4.837403 6.401410 1.095081 5.491509 6.221013 6.892649 2.326934 6.103761 4.577387 7.235579 1.766427 1.767791 0.000000 3.947656 5.066195 4.092762 4.568333 2.167601 5.138851 2.625580 3.469563 6.401381 4.836840 5.491566 1.095186 6.892420 6.220415 6.104390 2.326474 7.235847 4.576460 5.154151 6.010052 6.351200 0.000000 2.734859 5.234039 4.483778 4.223540 2.147633 5.101567 3.172687 2.815354 6.577790 5.374841 4.988562 1.095013 7.202769 6.683865 6.116373 3.370251 7.310528 5.268196 4.726421 5.195100 6.010003 1.767920 0.000000 3.079950 5.099207 4.562739 3.741328 2.143911 4.661829 3.222832 2.765826 6.508484 5.669023 4.246472 1.095119 7.316494 6.957538 5.516581 3.451638 7.135555 5.714132 3.691700 4.726384 5.154467 1.766377 1.777697 0.000000 7.240895 3.425510 3.900591 5.817916 6.337155 4.601405 5.365865 6.362807 2.154314 3.392053 7.004229 7.769241 1.085787 2.149254 4.652538 5.838028 2.452028 4.275156 7.823383 7.449811 6.918712 7.975810 8.268503 8.388156 0.000000 7.240976 3.900729 3.425417 6.337407 5.817639 5.365835 4.601392 6.362864 3.392141 2.154215 7.769572 7.003626 2.149319 1.085855 5.837971 4.652411 4.275290 2.451929 8.387934 8.269564 7.976120 6.917926 7.448714 7.823058 2.480300 0.000000 1.2355554 0.5375524 0.4049361 -9.91827 -9.91229 -9.91227 -9.90860 -9.90859 -9.90793 -9.90756 -9.89145 -9.89143 -0.96791 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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|V|V|V -18.74929 -9.98110 -9.92322 -9.92288 -9.91831 -9.91827 -9.91229 -9.91227 -9.90860 -9.90859 -9.90793 -9.90756 -9.89145 -9.89143 -0.96791 -0.80563 -0.75907 -0.74171 -0.69956 -0.69352 -0.63421 -0.62762 -0.58897 -0.55946 -0.55522 -0.50598 -0.48684 -0.44524 -0.43481 -0.41607 -0.40199 -0.40186 -0.38530 -0.38466 -0.37463 -0.37363 -0.35363 -0.34851 -0.34197 -0.33368 -0.33332 -0.32357 -0.30950 -0.30260 -0.27143 -0.26124 -0.21454 -0.21009 -0.19946 -0.08711 -0.06539 -0.04427 0.01697 0.02390 0.08906 0.09693 0.10647 0.10794 0.12211 0.12465 0.13169 0.13740 0.15109 0.15402 0.16267 0.16319 0.17689 0.18342 0.20018 0.20261 0.21364 0.21439 0.22706 0.23533 0.23878 0.25082 0.26155 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2.188112 1.094950 5.845235 4.562915 4.338111 2.492164 8.495833 8.498166 7.939622 6.749909 7.736098 7.731632 2.526359 0.000000 1.2529470 0.5053736 0.3617246 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= 160 160 160 160 160 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 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= 5523 LenP2D= 19047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.62D-04 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.748405824509 -576.782421203006 -0.034015378497 -576.907714815057 -0.125293612052 -576.259202412913 0.648512402144 -576.950217113654 -0.691014700741 -577.002084158617 -0.051867044963 -577.006129481661 -0.004045323044 -577.006520012440 -0.000390530779 -577.006559964570 -0.000039952130 -577.006567526595 -0.000007562025 -577.006586868247 -0.000019341652 -577.006587001839 -0.000000133593 -577.006586969131 0.000000032709 -577.006587088108 -0.000000118977 -577.006587092003 -0.000000003895 -577.006587092307 -0.000000000304 -577.006587092329 -0.000000000022 -577.006587092336 -0.000000000007 -577.006587092 18 5.748703959444e+02 -2.980678837683e+03 1.009569026604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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. 7.93466396e-01 -3.52865135e-05 -9.12815608e-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 26 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.044491485 -0.000008855 0.042359104 -0.010629125 -0.024746973 -0.003276178 -0.010744291 0.024821447 -0.003303464 -0.019947799 0.002909828 -0.000912007 -0.020215409 -0.002946082 -0.000812568 0.029595914 0.002111822 -0.003068073 0.029932390 -0.002170066 -0.003078710 0.031932775 0.000008369 -0.030105795 0.007917453 -0.006528144 -0.001035895 0.007823970 0.006450335 -0.001056320 -0.000400207 -0.003720218 -0.000557875 -0.000349716 0.003805944 -0.000553659 0.005146033 -0.017735487 0.001454243 0.005258723 0.017749975 0.001508666 0.001529608 -0.007322938 0.000442055 0.001557264 0.007376652 0.000407165 -0.003368072 -0.004877450 -0.000836039 -0.003359995 0.004941863 -0.000846148 -0.007530107 0.001751990 -0.001801061 -0.005209288 0.000401948 0.004921668 0.003907794 -0.003962200 -0.002669247 0.003885810 0.003910089 -0.002634244 -0.005194325 -0.000415412 0.004886953 -0.007589604 -0.001775932 -0.001827537 0.005285188 -0.003744579 0.001207251 0.005256501 0.003714074 0.001187716 0.044491485 0.012040536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.027602096219 -577.027635145353 -0.000033049134 -577.027634970333 0.000000175020 -577.027635184481 -0.000000214148 -577.027635192922 -0.000000008440 -577.027635200051 -0.000000007129 -577.027635200153 -0.000000000102 -577.027635200156 -0.000000000003 -577.027635200178 -0.000000000022 -577.027635200 9 5.740388268426e+02 -2.948864730149e+03 9.941376349859e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.730894 -9.973438 -9.938632 -9.938395 -9.929295 -9.929278 -9.925062 -9.925050 -9.923768 -9.923484 -9.922291 -9.922274 -9.886337 -9.886331 -0.924722 -0.804483 -0.750531 -0.740358 -0.698755 -0.698274 -0.634673 -0.617524 -0.587849 -0.561897 -0.559683 -0.505889 -0.489286 -0.447059 -0.445247 -0.417338 -0.404124 -0.386713 -0.381888 -0.377522 -0.364291 -0.361676 -0.353365 -0.350540 -0.343199 -0.322397 -0.319365 -0.313762 -0.312538 -0.305159 -0.278659 -0.276171 -0.220845 -0.207316 -0.189698 -0.097727 -0.091002 -0.044695 0.009175 0.067923 0.080667 0.094720 0.096168 0.102035 0.108940 0.112654 0.121053 0.126987 0.146153 0.148801 0.168208 0.171513 0.174639 0.181016 0.195762 0.213507 0.214339 0.229571 0.233451 0.234221 0.237386 0.251660 0.253379 0.259703 0.265527 0.272503 0.285547 0.290128 0.297477 0.306198 0.310605 0.310900 0.336881 0.341176 0.349440 0.351307 0.357597 0.359221 0.364945 0.371809 0.376419 0.405046 0.406419 0.418687 0.423464 0.427141 0.437180 0.438394 0.476556 0.495169 0.498769 0.511352 0.519813 0.526527 0.549667 0.555673 0.557493 0.577631 0.597662 0.632746 0.636535 0.657419 0.697705 0.746323 0.746330 0.765761 0.782972 0.840240 0.867739 0.872996 0.893056 0.913622 0.939750 0.945885 0.959536 0.964520 0.984501 1.023578 1.055978 1.068843 1.074837 1.078628 1.086919 1.088760 1.127801 1.160734 1.188782 1.203334 1.235210 1.252063 1.286329 1.357751 1.374886 1.395815 1.466480 1.709018 22.259251 22.460938 22.551281 22.555065 22.559595 22.625336 22.635419 22.639202 22.674991 22.685086 22.762469 22.767108 22.781665 41.576760 29.117243 15.955007 15.953990 15.953881 15.953681 15.955610 15.952660 15.953975 15.955012 15.955433 15.952941 15.955304 15.955313 15.955874 2.551549 1.495036 1.579671 1.538461 1.658710 1.552889 1.541569 1.426442 1.651872 1.536587 1.416189 1.401862 1.261749 1.311085 1.411797 1.310116 1.219819 0.968975 1.235753 1.727248 1.248568 0.942615 0.955349 1.318035 1.355809 1.280575 1.801315 1.471176 1.399135 1.546688 1.187810 1.092457 1.204972 1.514971 2.376634 1.701989 1.415782 1.458945 1.587208 1.879851 1.266879 1.200823 1.116917 1.604867 1.056976 1.232143 1.124152 1.253311 1.219189 1.243739 0.911575 1.354126 0.942341 0.897703 1.342116 1.618340 1.358902 1.315836 1.715200 1.164419 1.377517 1.367872 1.101199 1.531873 1.293545 1.875270 1.518197 1.056655 1.351797 1.499761 1.879743 1.515926 2.458184 1.498453 2.098138 1.855245 1.816013 1.928303 1.779243 1.491071 1.450644 2.476895 1.478985 1.984417 2.354198 1.475356 2.214043 1.453015 1.951748 2.337730 1.583409 2.421790 2.769743 1.567187 1.515558 2.569124 1.826756 3.159778 2.138555 2.017507 2.394375 3.184699 2.366097 2.559908 2.638904 2.218985 2.629354 2.361817 2.624099 2.557878 3.129636 3.125493 2.761599 2.736386 2.839876 2.917796 2.624524 2.955482 2.951407 2.885824 2.512266 2.928326 2.753174 2.528176 2.807350 2.662312 2.999381 2.871529 2.597662 2.668063 2.795854 2.724700 2.845047 2.849222 2.881990 5.222672 57.416338 57.409219 57.407206 57.413396 57.401321 57.389318 57.396941 57.402736 57.391414 57.400780 57.393945 57.383230 57.395411 105.843384 5.740388268426D+02 PT1756.700S 2017-07-11T22:19:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C C C H H H H H H H H H H H H -0.162618 0.353011 0.353040 0.376802 0.376689 -0.530251 -0.530287 -0.151384 -0.411663 -0.411720 -0.812541 -0.812470 -0.252478 -0.252363 0.232604 0.232632 0.243715 0.243778 0.232588 0.262114 0.225434 0.225363 0.262113 0.232620 0.237656 0.237615 0.00000 -9.92928 -9.92506 -9.92505 -9.92377 -9.92348 -9.92229 -9.92227 -9.88634 -9.88633 -0.92472 -0.80448 -0.75053 -0.74036 -0.69875 -0.69827 -0.63467 -0.61752 -0.58785 -0.56190 -0.55968 -0.50589 -0.48929 -0.44706 -0.44525 -0.41734 -0.40412 -0.38671 -0.38189 -0.37752 -0.36429 -0.36168 -0.35336 -0.35054 -0.34320 -0.32240 -0.31936 -0.31376 -0.31254 -0.30516 -0.27866 -0.27617 -0.22084 -0.20732 -0.18970 -0.09773 -0.09100 -0.04469 0.00918 0.06792 0.08067 0.09472 0.09617 0.10204 0.10894 0.11265 0.12105 0.12699 0.14615 0.14880 0.16821 0.17151 0.17464 0.18102 0.19576 0.21351 0.21434 0.22957 0.23345 0.23422 0.23739 0.25166 0.25338 0.25970 0.26553 0.27250 0.28555 0.29013 0.29748 0.30620 0.31061 0.31090 0.33688 0.34118 0.34944 0.35131 0.35760 0.35922 0.36494 0.37181 0.37642 0.40505 0.40642 0.41869 0.42346 0.42714 0.43718 0.43839 0.47656 0.49517 0.49877 0.51135 0.51981 0.52653 0.54967 0.55567 0.55749 0.57763 0.59766 0.63275 0.63653 0.65742 0.69771 0.74632 0.74633 0.76576 0.78297 0.84024 0.86774 0.87300 0.89306 0.91362 0.93975 0.94589 0.95954 0.96452 0.98450 1.02358 1.05598 1.06884 1.07484 1.07863 1.08692 1.08876 1.12780 1.16073 1.18878 1.20333 1.23521 1.25206 1.28633 1.35775 1.37489 1.39581 1.46648 1.70902 22.25925 22.46094 22.55128 22.55507 22.55959 22.62534 22.63542 22.63920 22.67499 22.68509 22.76247 22.76711 22.78166 41.57676 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13254 0.85916 0.97332 0.86974 1.03931 1.35327 0.97030 0.22507 0.42260 0.37819 1.17437 0.81380 0.75678 0.45002 0.92006 0.91263 0.76598 -0.05760 -0.38352 0.20007 1.17437 0.81380 0.75678 0.45002 0.92007 0.91263 0.76598 -0.05761 -0.38352 0.20007 1.17447 0.81379 0.75933 0.42481 0.92360 0.89675 0.73213 -0.14662 -0.15218 0.20800 1.17447 0.81379 0.75933 0.42481 0.92360 0.89675 0.73213 -0.14663 -0.15217 0.20799 1.17441 0.81383 0.75402 0.57072 0.92799 0.92922 0.74646 0.23436 0.19771 0.25036 1.17441 0.81383 0.75402 0.57072 0.92799 0.92922 0.74646 0.23436 0.19771 0.25036 1.17455 0.81370 0.78154 0.42559 0.85279 0.92450 0.71616 0.08341 0.11102 0.19328 1.17439 0.81398 0.75409 0.56155 0.91777 0.93995 0.75258 0.05516 0.19268 0.25213 1.17439 0.81398 0.75409 0.56155 0.91777 0.93995 0.75258 0.05516 0.19268 0.25213 1.17419 0.81429 0.72498 0.72881 0.92078 0.87669 0.93341 0.18271 0.17768 0.24774 1.17419 0.81429 0.72498 0.72881 0.92079 0.87668 0.93341 0.18271 0.17768 0.24774 1.17441 0.81411 0.75421 0.54530 0.94011 0.91861 0.74766 0.11392 0.00675 0.23904 1.17441 0.81411 0.75421 0.54530 0.94011 0.91861 0.74766 0.11393 0.00674 0.23904 0.51664 0.27445 0.51664 0.27445 0.51665 0.24317 0.51665 0.24317 0.50427 0.24605 0.50428 0.24631 0.51310 0.28619 0.51310 0.28619 0.50428 0.24631 0.50427 0.24605 0.51550 0.24793 0.51550 0.24793 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 C C C C C C C C C C C C C H H H H H H H H H H H H -0.223490 0.447406 0.447406 0.365921 0.365921 -0.599088 -0.599087 -0.076534 -0.414282 -0.414282 -0.781273 -0.781272 -0.254130 -0.254130 0.208917 0.208917 0.240185 0.240185 0.249675 0.249404 0.200712 0.200712 0.249404 0.249676 0.236564 0.236564 0.00000 1.70027163e+00 -6.74819843e-05 8.90997446e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3217 -0.0002 0.2265 4.3276 -87.6913 -69.3519 -86.2987 0.0010 -0.7486 0.0009 -6.5773 11.7620 -5.1847 0.0010 -0.7486 0.0009 128.4302 -0.0160 34.3724 10.3510 -0.0106 18.6949 -3.7314 -0.0061 9.9146 0.0001 -2768.7573 -1149.0510 -121.3403 0.0499 -82.3839 0.0285 -0.0183 -63.6916 -0.0257 -591.8176 -490.5567 -238.9835 -0.0026 -18.5356 0.0107 0 -577.0276352 6.102E-9 4.22E-5 -4.8900618,8.7447925,-3.8547307,0.0007419,-0.5565559,0.0006646 C01 [X(C13H12O1)] 1.7002716 -0.0000675 0.0890997 @ -0.000180063 0.000000130 -0.000005234 0.000028725 0.000082164 0.000003721 0.000029212 -0.000082185 0.000003380 -0.000045396 0.000025883 0.000015815 -0.000044780 -0.000025810 0.000017068 -0.000027943 -0.000050605 -0.000021624 -0.000028553 0.000050667 -0.000020871 0.000263235 -0.000000181 -0.000002167 -0.000035832 -0.000025967 -0.000000840 -0.000035945 0.000026055 -0.000000937 0.000011002 0.000004071 0.000028501 0.000010708 -0.000004175 0.000027801 0.000008553 0.000020338 0.000002687 0.000008539 -0.000020411 0.000002769 0.000011099 0.000010528 0.000001713 0.000011194 -0.000010573 0.000001487 0.000009893 0.000002192 0.000004026 0.000009862 -0.000002240 0.000004029 -0.000001534 -0.000005809 -0.000012691 0.000001349 0.000002665 -0.000013560 -0.000000082 0.000001773 -0.000006417 -0.000000049 -0.000001716 -0.000006498 0.000001574 -0.000002785 -0.000013597 -0.000001639 0.000005995 -0.000012768 -0.000001572 -0.000001495 0.000002072 -0.000001558 0.000001490 0.000002136 172.13849999999996 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;s1s4s5;s2;s3;s4;s5;s9;s10s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000137610 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;s1s4s5;s2;s3;s4;s5;s9;s10s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20270.inp" -scrdir="/scratch/" chk=000137610-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 000137610 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000256 0.000042 0.024630 0.004626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.203580e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.6606142283 164 384 164 49 49 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 0 172.13849999999996 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;s1s4s5;s2;s3;s4;s5;s9;s10s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.575507 0.000000 4.575506 1.441540 0.000000 2.378705 2.607650 3.255782 0.000000 2.378705 3.255783 2.607650 2.636264 0.000000 3.691152 1.452819 2.576724 1.383415 3.193129 0.000000 3.691153 2.576724 1.452818 3.193128 1.383415 3.141656 0.000000 1.286618 3.311168 3.311167 1.489423 1.489423 2.585500 2.585500 0.000000 5.947038 1.432485 2.466825 3.800955 4.671524 2.446010 3.843546 4.706275 0.000000 5.947038 2.466824 1.432484 4.671522 3.800955 3.843545 2.446010 4.706274 2.797848 0.000000 2.698441 3.920068 4.750277 1.517809 3.932899 2.494716 4.680938 2.510522 4.881538 6.148188 0.000000 2.698445 4.750277 3.920067 3.932900 1.517809 4.680939 2.494715 2.510523 6.148188 4.881537 4.993412 0.000000 7.036550 2.482268 2.865222 5.057211 5.414835 3.760208 4.313023 5.757984 1.401327 2.436866 6.238207 6.782980 0.000000 7.036550 2.865221 2.482269 5.414834 5.057212 4.313023 3.760208 5.757984 2.436865 1.401328 6.782980 6.238206 1.420590 0.000000 4.461900 2.130712 3.486473 2.088631 4.276634 1.100769 4.220054 3.508645 2.512901 4.592986 2.576376 5.746093 3.914222 4.777658 0.000000 4.461900 3.486474 2.130713 4.276633 2.088631 4.220055 1.100769 3.508644 4.592988 2.512903 5.746092 2.576373 4.777661 3.914225 5.282936 0.000000 6.295170 2.177050 3.454541 3.977612 5.383143 2.608607 4.741721 5.139328 1.096430 3.894278 4.755817 6.894813 2.162779 3.430359 2.188406 5.581642 0.000000 6.295172 3.454541 2.177051 5.383143 3.977613 4.741722 2.608608 5.139329 3.894279 1.096431 6.894814 4.755817 3.430359 2.162779 5.581642 2.188409 4.990709 0.000000 2.627082 4.593452 5.308096 2.167695 4.199946 3.234157 5.087359 2.766233 5.594642 6.710722 1.105182 5.072738 6.924724 7.411143 3.363142 6.102711 5.493667 7.394475 0.000000 2.628977 4.594769 5.307643 2.167642 4.196233 3.234950 5.084240 2.765508 5.598012 6.711090 1.105231 5.066960 6.928232 7.413298 3.364653 6.098463 5.498266 7.393938 1.756602 0.000000 3.795546 4.028848 5.118943 2.180937 4.795107 2.592920 5.334406 3.469826 4.693445 6.432944 1.102906 5.979861 6.092872 6.852017 2.191207 6.430126 4.325255 7.295990 1.801959 1.801872 0.000000 3.795549 5.118943 4.028846 4.795107 2.180937 5.334406 2.592919 3.469826 6.432943 4.693444 5.979860 1.102906 6.852016 6.092871 6.430126 2.191203 7.295988 4.325254 6.099466 6.092772 6.917581 0.000000 2.628983 5.307635 4.594762 4.196228 2.167642 5.084232 3.234948 2.765508 6.711080 5.598007 5.066959 1.105231 7.413289 6.928225 6.098456 3.364651 7.393925 5.498266 5.208018 4.896960 6.092770 1.801871 0.000000 2.627082 5.308105 4.593456 4.199952 2.167694 5.087368 3.234157 2.766236 6.710734 5.594644 5.072738 1.105182 7.411153 6.924730 6.102721 3.363138 7.394486 5.493667 4.908716 5.208015 6.099468 1.801959 1.756601 0.000000 8.045496 3.470011 3.960156 5.965912 6.500174 4.615790 5.407631 6.777862 2.169815 3.431685 7.031112 7.877289 1.094949 2.188112 4.562913 5.845236 2.492164 4.338110 7.731627 7.736104 6.749911 7.939620 8.498155 8.495844 0.000000 8.045496 3.960155 3.470012 6.500173 5.965913 5.407631 4.615790 6.777862 3.431685 2.169815 7.877289 7.031111 2.188112 1.094950 5.845234 4.562915 4.338111 2.492163 8.495833 8.498166 7.939622 6.749909 7.736097 7.731631 2.526359 0.000000 C13H12O 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 0 172.13849999999996 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,4,5,2,3,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;s1s4s5;s2;s3;s4;s5;s9;s10s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2529468 0.5053736 0.3617246 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= 5523 LenP2D= 19047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.62D-04 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.780240614422 -576.739652911589 0.040587702833 -576.608737565717 0.130915345872 -576.844869034455 -0.236131468739 -576.964347282959 -0.119478248503 -577.020771219734 -0.056423936775 -577.024804924593 -0.004033704860 -577.026934566823 -0.002129642229 -577.027531334062 -0.000596767240 -577.027546144047 -0.000014809984 -577.027563600464 -0.000017456418 -577.027630505540 -0.000066905076 -577.027630770926 -0.000000265386 -577.027630695996 0.000000074930 -577.027630808677 -0.000000112681 -577.027630850349 -0.000000041672 -577.027630850887 -0.000000000538 -577.027630851060 -0.000000000173 -577.027630851066 -0.000000000006 -577.027630851 19 5.740388410041e+02 -2.948864708702e+03 9.941376226180e+02 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=93790930. 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= 6.96D-15 1.23D-09 XBig12= 1.16D+03 2.65D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.96D-15 1.23D-09 XBig12= 4.52D+02 4.74D+00. 78 vectors produced by pass 2 Test12= 6.96D-15 1.23D-09 XBig12= 1.48D+00 1.52D-01. 78 vectors produced by pass 3 Test12= 6.96D-15 1.23D-09 XBig12= 8.27D-04 3.27D-03. 57 vectors produced by pass 4 Test12= 6.96D-15 1.23D-09 XBig12= 1.49D-07 5.04D-05. 11 vectors produced by pass 5 Test12= 6.96D-15 1.23D-09 XBig12= 2.21D-11 4.86D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.23D-09 XBig12= 7.46D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.569 0.000 154.908 0.008 0.000 64.768 657.819 0.000 298.993 0.422 -0.001 100.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1133.800S 2017-07-11T22:24:15.000+02:00 -18.73089 -9.97344 -9.93863 -9.93840 -9.92929 -9.92928 -9.92506 -9.92505 -9.92377 -9.92348 -9.92229 -9.92228 -9.88634 -9.88633 -0.92472 -0.80448 -0.75053 -0.74036 -0.69875 -0.69827 -0.63467 -0.61752 -0.58785 -0.56190 -0.55968 -0.50589 -0.48929 -0.44706 -0.44525 -0.41734 -0.40412 -0.38671 -0.38189 -0.37752 -0.36429 -0.36168 -0.35337 -0.35054 -0.34320 -0.32240 -0.31936 -0.31376 -0.31254 -0.30516 -0.27866 -0.27617 -0.22084 -0.20731 -0.18970 -0.09773 -0.09100 -0.04470 0.00918 0.06792 0.08067 0.09472 0.09617 0.10204 0.10894 0.11266 0.12105 0.12699 0.14615 0.14880 0.16820 0.17151 0.17463 0.18101 0.19576 0.21351 0.21434 0.22957 0.23345 0.23423 0.23739 0.25166 0.25338 0.25970 0.26553 0.27250 0.28555 0.29013 0.29749 0.30620 0.31059 0.31090 0.33688 0.34118 0.34945 0.35131 0.35759 0.35922 0.36494 0.37180 0.37642 0.40504 0.40642 0.41868 0.42346 0.42713 0.43718 0.43840 0.47655 0.49518 0.49877 0.51135 0.51981 0.52652 0.54967 0.55567 0.55748 0.57763 0.59766 0.63274 0.63653 0.65742 0.69769 0.74632 0.74633 0.76576 0.78297 0.84024 0.86774 0.87300 0.89305 0.91362 0.93975 0.94588 0.95953 0.96453 0.98450 1.02358 1.05596 1.06884 1.07483 1.07862 1.08690 1.08876 1.12781 1.16073 1.18879 1.20333 1.23522 1.25206 1.28632 1.35775 1.37488 1.39582 1.46647 1.70902 22.25925 22.46094 22.55128 22.55507 22.55959 22.62534 22.63542 22.63920 22.67499 22.68509 22.76247 22.76711 22.78167 41.57676 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 C C C C C C C C C C C C C H H H H H H H H H H H H -0.223488 0.447404 0.447405 0.365948 0.365949 -0.599102 -0.599101 -0.076571 -0.414286 -0.414286 -0.781276 -0.781276 -0.254118 -0.254118 0.208910 0.208910 0.240190 0.240190 0.249675 0.249408 0.200712 0.200713 0.249408 0.249675 0.236563 0.236563 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 C C C C C C C C C C C C C -0.223488 0.447404 0.447405 0.365948 0.365949 -0.390191 -0.390191 -0.076571 -0.174096 -0.174096 -0.081481 -0.081481 -0.017555 -0.017555 0.00000 1.70260478e+00 1.74747483e-06 6.87054783e-03 2.53568920e+02 -1.01204524e-05 1.54907573e+02 8.38520038e-03 -1.75463468e-04 6.47677716e+01 -10.1485 -5.4060 -3.0757 0.0006 0.0007 0.0007 47.2845 84.2335 125.1458 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 47.2433 84.2326 125.1452 158.2788 158.3303 259.4589 260.5009 290.7896 297.8328 334.6340 360.3663 365.8877 393.9196 471.9351 472.0129 481.1303 573.8607 584.8757 638.0834 653.5374 717.8592 756.9132 775.5060 782.4688 804.8461 868.5702 884.4842 925.4511 941.4437 952.9690 971.8422 994.4846 1008.2580 1045.5228 1052.5225 1052.9299 1058.2245 1125.0912 1167.0534 1183.4909 1223.8627 1231.7601 1268.4476 1312.4846 1376.6449 1397.3680 1398.9294 1413.5792 1419.3786 1435.1438 1440.0792 1440.8539 1449.9288 1470.5874 1487.2012 1494.5874 1558.5473 1607.6069 1625.5564 1630.6201 2986.1638 2986.3812 3066.3582 3067.0292 3077.1065 3079.1658 3096.4424 3096.9499 3122.9649 3127.5468 3146.6380 3167.1721 5.5414 3.4484 3.1858 1.1149 1.0419 3.4919 3.2495 3.9673 2.7391 6.0973 7.8569 3.2619 4.8074 5.1232 3.3322 2.7422 2.9180 4.4881 6.0149 5.5961 6.8449 1.4264 2.8104 2.8208 3.3550 1.3099 4.4170 1.3685 1.6654 4.5324 1.4435 1.3709 1.9030 1.7132 1.5347 1.6183 1.9764 1.9567 2.3667 1.2086 1.8733 2.5615 2.3373 2.1966 2.5472 1.2589 1.2154 1.8329 2.5346 1.7324 1.0472 1.0458 1.4951 1.2181 2.0579 3.7387 6.3528 5.7466 5.8884 6.8132 1.0360 1.0360 1.0954 1.0955 1.0886 1.0891 1.1006 1.1002 1.0866 1.0893 1.0934 1.1006 0.0073 0.0144 0.0294 0.0165 0.0154 0.1385 0.1299 0.1977 0.1432 0.4023 0.6012 0.2573 0.4395 0.6723 0.4374 0.3740 0.5662 0.9046 1.4429 1.4082 2.0782 0.4815 0.9959 1.0175 1.2805 0.5822 2.0359 0.6906 0.8697 2.4251 0.8033 0.7988 1.1398 1.1034 1.0017 1.0571 1.3040 1.4593 1.8992 0.9974 1.6532 2.2898 2.2157 2.2294 2.8442 1.4483 1.4013 2.1578 3.0086 2.1022 1.2796 1.2792 1.8519 1.5520 2.6818 4.9206 9.0919 8.7503 9.1675 10.6736 5.4430 5.4438 6.0686 6.0716 6.0730 6.0837 6.2173 6.2173 6.2438 6.2776 6.3787 6.5049 4.0838 0.0000 5.1651 0.9240 0.0029 0.1204 0.0344 0.0197 2.1508 4.6950 2.5473 0.4366 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