Gaussian 09 GINC-KIMIK2063 CBGUSER 000180041 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:9,10,3,4,6,8,12,11,5,7,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26O1O1CC3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s5;s1s7;s2s8;s3;s3;s4;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28329.inp" -scrdir="/scratch/" chk=000180041.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 000180041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 11 12 4 6 13 14 5 15 9 10 7 16 8 11 12 17 18 19 20 21 22 23 24 25 26 1.2151 1.211 1.5011 1.4972 1.1137 1.1133 1.3442 1.0872 1.4984 1.494 1.3452 1.0996 1.5008 1.4863 1.5136 1.1127 1.1194 1.097 1.0994 1.0989 1.1081 1.0957 1.0976 1.1026 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 13 3 3 5 4 4 9 3 3 7 6 6 8 7 7 7 12 12 17 5 5 5 19 19 20 5 5 5 22 22 23 1 1 7 2 2 8 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 13 14 13 14 14 5 15 15 9 10 10 7 16 16 8 11 11 12 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 25 25 8 26 26 112.2062 109.8107 109.0864 108.8846 111.3718 105.244 124.4372 114.531 121.0312 121.0315 123.4096 115.5566 125.95 114.4461 119.5966 121.2335 123.3491 115.4098 113.5685 110.254 109.3415 108.8491 109.9178 104.5207 113.0993 110.921 110.9932 107.1446 107.1824 107.2161 110.9653 113.2074 111.9415 106.6097 106.3874 107.3371 122.6323 120.9112 116.4565 124.0039 121.236 114.7523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 13 14 14 4 4 13 13 14 14 3 3 15 15 4 4 4 10 10 10 4 4 4 9 9 9 3 3 16 16 6 6 6 11 11 11 6 6 8 8 7 7 17 17 18 18 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 5 15 5 15 5 15 7 16 7 16 7 16 9 10 9 10 19 20 21 19 20 21 22 23 24 22 23 24 8 11 8 11 12 17 18 12 17 18 1 25 1 25 2 26 2 26 2 26 -61.0907 119.1919 177.6684 -2.049 62.8103 -116.9071 158.0355 -20.975 -80.193 100.7965 35.4188 -143.5917 -179.8016 0.7814 -0.1017 -179.5186 -2.1186 -122.5264 118.3899 177.3419 56.9341 -62.1496 69.6158 -170.5593 -49.075 -109.8304 9.9945 131.4788 -178.5054 0.4462 0.4587 179.4102 58.0309 -64.4271 -178.8055 -120.9995 116.5425 2.164 177.8292 -2.1888 -3.1632 176.8187 -26.2301 154.7777 97.0007 -81.9914 -149.0772 31.9306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 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= 5050 NPrTT= 25494 LenC2= 4755 LenP2D= 16351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.66D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00159 0.00211 0.00387 0.00664 0.00841 0.00974 0.01465 0.01526 0.01723 0.02148 0.02883 0.04113 0.04323 0.05035 0.06055 0.06314 0.06427 0.07054 0.07087 0.07130 0.07339 0.07399 0.09446 0.10204 0.13194 0.13425 0.15285 0.15868 0.15938 0.15969 0.16002 0.16018 0.16024 0.16085 0.16178 0.16738 0.20426 0.21928 0.22145 0.22735 0.23071 0.24232 0.24947 0.25209 0.26607 0.28430 0.31114 0.31464 0.31952 0.32161 0.32272 0.32404 0.32438 0.32712 0.32855 0.32994 0.33431 0.33676 0.33705 0.33780 0.33797 0.33935 0.34001 0.34115 0.34940 0.35255 0.36517 0.56781 0.58061 0.83079 0.98298 RFO step: Lambda=-6.81962421D-09. 1 2 3 0.00224426 0.00000320 0.00000000 0.00000228 0.00000023 0.00000023 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 A42 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 2.39290 2.36533 2.89276 2.86787 2.09334 2.08583 2.58141 2.07636 2.86910 2.87028 2.59722 2.08183 2.86398 2.79194 2.89062 2.09706 2.09646 2.08606 2.09393 2.09349 2.09516 2.08855 2.08590 2.10600 2.11827 1.90252 1.89810 1.94117 1.90278 1.95585 1.86202 2.18541 2.02622 2.07024 2.10794 2.15667 2.01831 2.25458 1.97919 2.04761 2.12381 2.13728 2.02126 1.99718 1.95755 1.92158 1.86271 1.85825 1.85868 1.95648 1.92923 1.93643 1.88899 1.89004 1.85924 1.92978 1.93450 1.96606 1.87980 1.86584 1.88432 2.15278 2.09343 2.03686 2.19862 2.10320 1.98134 -1.29241 1.79293 2.91820 -0.27965 0.87267 -2.32518 2.15129 -0.92324 -2.06225 1.14641 -0.00508 -3.07961 3.09308 -0.02228 0.00904 -3.10632 -0.03254 -2.14163 2.08295 3.08481 0.97571 -1.08289 1.58735 -2.61250 -0.49909 -1.52924 0.55409 2.66751 -3.01749 0.07853 0.05482 -3.13234 1.48751 -0.63752 -2.70381 -1.61137 2.54679 0.48050 3.11242 -0.01305 -0.07225 3.08547 -0.10356 3.04515 2.07262 -1.06186 -2.23045 0.91826 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00005 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00007 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00003 0.00032 0.00001 -0.00005 -0.00009 -0.00005 -0.00015 -0.00003 0.00005 -0.00001 0.00005 0.00005 -0.00010 0.00000 -0.00001 0.00003 -0.00004 -0.00002 0.00005 0.00027 0.00016 -0.00030 0.00005 -0.00003 -0.00018 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00007 -0.00005 0.00011 0.00000 -0.00009 0.00008 0.00003 -0.00004 0.00001 0.00011 0.00001 -0.00012 0.00090 0.00090 0.00082 0.00082 0.00103 0.00103 0.00160 0.00128 0.00175 0.00143 0.00147 0.00115 0.00001 -0.00002 0.00001 -0.00002 -0.00015 -0.00015 -0.00017 -0.00012 -0.00012 -0.00014 0.00260 0.00253 0.00268 0.00257 0.00250 0.00265 -0.00052 -0.00054 -0.00019 -0.00021 -0.00398 -0.00437 -0.00405 -0.00395 -0.00435 -0.00402 0.00008 0.00007 0.00006 0.00004 0.00135 0.00128 0.00178 0.00171 0.00158 0.00151 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00005 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00009 0.00005 -0.00004 0.00006 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00005 0.00000 -0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00013 0.00022 0.00019 0.00028 0.00020 0.00029 0.00001 -0.00016 -0.00005 -0.00022 -0.00006 -0.00022 0.00013 0.00008 0.00003 -0.00002 -0.00025 -0.00028 -0.00026 -0.00020 -0.00023 -0.00021 -0.00009 -0.00004 -0.00005 -0.00014 -0.00009 -0.00010 -0.00020 -0.00010 -0.00004 0.00007 -0.00031 -0.00040 -0.00042 -0.00041 -0.00050 -0.00051 -0.00003 0.00007 0.00006 0.00017 0.00049 0.00038 0.00055 0.00044 0.00062 0.00051 0.00004 0.00000 -0.00007 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00005 0.00002 -0.00005 -0.00002 0.00008 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00003 0.00035 -0.00004 -0.00003 -0.00013 -0.00002 -0.00015 -0.00005 0.00011 -0.00005 0.00004 0.00004 -0.00008 0.00005 -0.00002 -0.00001 -0.00006 0.00000 0.00005 0.00029 0.00016 -0.00038 0.00010 -0.00007 -0.00012 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 0.00008 0.00002 -0.00013 0.00010 0.00004 -0.00005 0.00001 0.00011 -0.00001 -0.00010 0.00103 0.00113 0.00100 0.00110 0.00122 0.00132 0.00161 0.00113 0.00169 0.00121 0.00141 0.00093 0.00014 0.00006 0.00004 -0.00005 -0.00040 -0.00042 -0.00043 -0.00032 -0.00035 -0.00035 0.00251 0.00249 0.00263 0.00243 0.00240 0.00255 -0.00072 -0.00065 -0.00023 -0.00015 -0.00429 -0.00477 -0.00446 -0.00436 -0.00484 -0.00454 0.00005 0.00014 0.00012 0.00021 0.00184 0.00166 0.00232 0.00215 0.00220 0.00202 2.39294 2.36533 2.89269 2.86788 2.09338 2.08586 2.58140 2.07636 2.86910 2.87023 2.59722 2.08183 2.86402 2.79196 2.89056 2.09704 2.09654 2.08607 2.09393 2.09350 2.09514 2.08858 2.08586 2.10600 2.11830 1.90287 1.89806 1.94114 1.90265 1.95583 1.86187 2.18536 2.02632 2.07019 2.10798 2.15671 2.01823 2.25463 1.97918 2.04760 2.12375 2.13729 2.02132 1.99747 1.95770 1.92120 1.86281 1.85818 1.85855 1.95648 1.92927 1.93643 1.88900 1.89002 1.85923 1.92977 1.93445 1.96614 1.87982 1.86571 1.88442 2.15282 2.09338 2.03687 2.19873 2.10319 1.98125 -1.29138 1.79406 2.91921 -0.27854 0.87389 -2.32386 2.15290 -0.92211 -2.06056 1.14762 -0.00367 -3.07868 3.09322 -0.02222 0.00908 -3.10637 -0.03294 -2.14206 2.08251 3.08449 0.97537 -1.08325 1.58986 -2.61002 -0.49646 -1.52681 0.55649 2.67006 -3.01821 0.07789 0.05459 -3.13249 1.48323 -0.64229 -2.70827 -1.61573 2.54194 0.47596 3.11247 -0.01291 -0.07213 3.08568 -0.10172 3.04682 2.07494 -1.05971 -2.22825 0.92028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.008283 0.002244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.007325e-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 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 11 12 4 6 13 14 5 15 9 10 7 16 8 11 12 17 18 19 20 21 22 23 24 25 26 1.2663 1.2517 1.5308 1.5176 1.1077 1.1038 1.366 1.0988 1.5183 1.5189 1.3744 1.1017 1.5156 1.4774 1.5296 1.1097 1.1094 1.1039 1.1081 1.1078 1.1087 1.1052 1.1038 1.1144 1.1209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 13 3 3 5 4 4 9 3 3 7 6 6 8 7 7 7 12 12 17 5 5 5 19 19 20 5 5 5 22 22 23 1 1 7 2 2 8 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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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|-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 6 6 13 13 14 14 4 4 13 13 14 14 3 3 15 15 4 4 4 10 10 10 4 4 4 9 9 9 3 3 16 16 6 6 6 11 11 11 6 6 8 8 7 7 17 17 18 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 5 15 5 15 5 15 7 16 7 16 7 16 9 10 9 10 19 20 21 19 20 21 22 23 24 22 23 24 8 11 8 11 12 17 18 12 17 18 1 25 1 25 2 26 2 26 2 -74.0494 102.7272 167.2008 -16.0225 50.0003 -133.2231 123.2597 -52.8976 -118.1584 65.6843 -0.2913 -176.4486 177.2202 -1.2767 0.5179 -177.979 -1.8643 -122.7066 119.344 176.7464 55.9042 -62.0452 90.9484 -149.6855 -28.5956 -87.6191 31.747 152.8369 -172.8894 4.4995 3.141 -179.4701 85.2283 -36.5272 -154.9169 -92.3245 145.9201 27.5304 178.3283 -0.7478 -4.1397 176.7842 -5.9335 174.4744 118.7522 -60.8399 -127.7955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 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-0.01878 1.51693 1.05901 -2.18612 1.53203 -0.52654 0.94412 0.72913 0.07657 -0.33253 -0.18338 0.08859 0.03535 -0.17212 -0.02279 -1.40932 0.39443 -0.09545 0.04488 -0.07898 -0.01534 -0.00577 0.00851 0.00885 0.00429 0.02299 0.02203 -0.11023 0.00798 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13247 0.85920 0.97595 0.84052 1.09810 1.19915 1.09798 0.20945 0.40763 0.36449 1.13248 0.85920 0.97746 0.84221 1.12538 1.31934 0.95231 0.19455 0.41683 0.34526 1.17420 0.81419 0.72387 0.66166 0.88423 0.90092 0.92222 0.10534 0.15675 0.20777 1.17436 0.81410 0.74358 0.49668 0.87249 0.88869 0.85919 0.15514 0.13643 0.23844 1.17444 0.81408 0.76086 0.32294 0.87614 0.87355 0.81544 -0.08280 -0.02385 0.01647 1.17451 0.81385 0.76441 0.52789 0.91980 0.84093 0.80309 -0.01579 0.15509 0.20621 1.17434 0.81402 0.75089 0.39608 0.92057 0.85542 0.83916 -0.13267 -0.00627 0.06991 1.17417 0.81416 0.72120 0.70677 0.93244 0.86675 0.92028 0.20369 0.06646 0.22969 1.17419 0.81428 0.72688 0.72446 0.88841 0.92683 0.92472 0.16061 0.24535 0.24660 1.17414 0.81423 0.72026 0.75382 0.93332 0.91553 0.90695 0.21069 0.21579 0.19795 1.17455 0.81387 0.79473 0.49178 0.88074 0.85975 0.78318 0.11364 0.16666 0.15647 1.17464 0.81397 0.80421 0.44669 0.90175 0.94421 0.64393 0.05247 0.11816 0.14205 0.50640 0.26593 0.50658 0.26989 0.52199 0.24508 0.51219 0.21954 0.49913 0.24557 0.49608 0.22787 0.51483 0.25597 0.51108 0.26222 0.51139 0.26254 0.50093 0.19993 0.51441 0.25872 0.51193 0.27013 0.52186 0.28764 0.51833 0.29485 -1.0778 -0.1944 1.6964 2.0192 -75.0024 -74.1564 -71.5693 -8.4470 6.1835 1.9388 -1.4264 -0.5803 2.0067 -8.4470 6.1835 1.9388 28.3761 14.2284 -7.7802 16.1788 -39.6242 19.6363 15.7385 -1.9130 0.6311 1.9210 -2511.5464 -826.7680 -281.5461 -157.8792 87.0056 -99.4164 39.5662 43.7491 31.9774 -550.8468 -466.5750 -181.1086 49.7194 20.5538 -39.3915 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 0 152.1058 AuxInfo=1/0/N:9,10,3,4,6,8,12,11,5,7,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26O1O1CC3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s5;s1s7;s2s8;s3;s3;s4;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.963909 0.000000 4.394471 4.536636 0.000000 5.491792 4.624418 1.530782 0.000000 5.620659 4.238782 2.573116 1.366021 0.000000 3.659321 3.448187 1.517611 2.481853 3.214922 0.000000 2.417223 2.917423 2.612930 3.638807 4.053897 1.374388 0.000000 2.851186 2.481083 3.981190 4.802471 5.090150 2.524677 1.515551 0.000000 7.047950 5.080445 3.959663 2.508696 1.518260 4.561380 5.442928 6.307707 0.000000 4.728272 3.586987 3.088728 2.543123 1.518885 3.416612 3.736051 4.718623 2.570585 0.000000 1.266270 3.635190 3.128241 4.265812 4.523202 2.500248 1.477432 2.535640 5.996244 3.837351 0.000000 3.587160 1.251680 4.710903 5.121625 5.036002 3.357653 2.560139 1.529648 6.019928 4.500176 3.413362 0.000000 5.066753 5.478892 1.107749 2.158870 3.432570 2.150833 3.290952 4.586712 4.659251 4.146526 3.828558 5.506281 0.000000 3.962537 4.825088 1.103776 2.187415 2.866283 2.186284 2.800773 4.301108 4.328522 2.962891 2.748555 5.042551 1.774138 0.000000 6.464491 5.414471 2.242801 1.098761 2.123908 3.154051 4.452621 5.514537 2.690695 3.526506 5.220375 5.860279 2.387904 3.041130 0.000000 4.533695 3.526140 2.201077 2.715131 3.495579 1.101658 2.119525 2.694740 4.596964 3.974708 3.478038 3.372752 2.571305 3.122302 3.074838 0.000000 3.827766 3.141589 4.256663 5.046726 5.514190 2.747130 2.190223 1.109718 6.642773 5.414115 3.425278 2.132677 4.660574 4.789573 5.568121 2.517203 0.000000 2.444423 3.183110 4.758798 5.732808 6.010501 3.393794 2.164072 1.109399 7.285465 5.474857 2.616995 2.129041 5.312200 4.899238 6.492106 3.702322 1.778010 0.000000 7.735261 5.757739 4.166319 2.637063 2.187396 4.840748 5.908929 6.763467 1.103898 3.525615 6.608532 6.585544 4.638159 4.710582 2.345586 4.698102 6.936524 7.793400 0.000000 7.205626 4.661922 4.599989 3.249799 2.171007 4.881584 5.615973 6.244176 1.108061 2.816743 6.257131 5.699979 5.386118 5.017984 3.481055 4.802752 6.576222 7.233161 1.792135 0.000000 7.542436 5.835552 4.614229 3.235335 2.176038 5.385427 6.191053 7.144085 1.107827 2.868866 6.534571 6.841302 5.306458 4.766029 3.456174 5.560593 7.575067 8.060951 1.792624 1.775796 0.000000 4.415382 2.545979 3.484262 3.083424 2.172445 3.314433 3.390700 4.058643 3.068254 1.108710 3.667741 3.570576 4.577427 3.518840 4.031726 3.745623 4.783325 4.827020 3.997352 2.937438 3.560380 0.000000 5.485936 4.302982 4.088773 3.392209 2.173213 4.520087 4.780270 5.706468 2.671297 1.105211 4.722640 5.336487 5.101444 3.846542 4.266514 5.061348 6.447618 6.407623 3.742293 2.838673 2.561234 1.787742 0.000000 3.960433 3.857867 2.767620 2.753713 2.194661 3.189113 3.324236 4.502592 3.486694 1.103808 3.068968 4.560927 3.809999 2.287041 3.831977 4.005767 5.291641 5.108583 4.341203 3.882155 3.705570 1.777457 1.786721 0.000000 2.062589 4.368530 2.755988 3.913298 4.203726 2.720821 2.214635 3.539010 5.707087 3.563488 1.114448 4.359002 3.422900 2.030334 4.885750 3.813654 4.342162 3.716549 6.314734 6.139005 6.112485 3.722326 4.373415 2.602973 0.000000 4.287942 2.060971 5.782109 6.185831 6.090059 4.373645 3.544511 2.228227 6.978075 5.554025 4.339570 1.120939 6.520264 6.138468 6.865969 4.260776 2.528790 2.472150 7.517269 6.555288 7.815578 4.569055 6.330722 5.648371 5.353918 0.000000 1.2664727 0.5500214 0.4848387 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5050 NPrTT= 25494 LenC2= 4769 LenP2D= 16456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.72D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.837428982909 -538.934396161696 -0.096967178787 -539.037715911885 -0.103319750189 -538.424980701229 0.612735210656 -539.064729790316 -0.639749089087 -539.124345475055 -0.059615684739 -539.125184489811 -0.000839014755 -539.125451551234 -0.000267061423 -539.125463955563 -0.000012404329 -539.125465994460 -0.000002038897 -539.125559939384 -0.000093944924 -539.125560079521 -0.000000140137 -539.125560062248 0.000000017274 -539.125560173510 -0.000000111263 -539.125560177875 -0.000000004365 -539.125560178239 -0.000000000364 -539.125560178247 -0.000000000009 -539.125560178252 -0.000000000004 -539.125560178 18 5.371757228932e+02 -2.608406041620e+03 8.565356025889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24032361e-01 -7.64848022e-02 6.67423779e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.070205403 0.004550232 -0.024988032 -0.059446145 -0.023991183 -0.008096088 -0.000820803 0.013121529 -0.006358394 0.001928874 0.015706270 0.007016638 -0.012251621 -0.007178606 -0.000106138 -0.016054746 -0.001538669 0.007412002 0.021479783 0.002880490 -0.005875848 0.018254155 0.007293502 -0.000209505 -0.007564397 -0.000916175 0.004385321 0.012456289 -0.008157277 -0.003838561 -0.060814452 -0.009067891 0.025028925 0.049519689 0.017939362 0.009450210 -0.001664325 -0.002250238 -0.001086500 0.001756597 -0.000319813 0.002410672 -0.008019659 0.000238883 0.003936992 0.002104466 0.002317130 0.000929088 -0.000417856 -0.004227163 -0.000261194 -0.006301006 -0.002850213 0.002020053 -0.001037843 0.003952459 0.003582795 -0.000236884 -0.005932606 0.000380172 -0.002849133 -0.001662139 -0.005280678 -0.000200362 0.000292264 -0.001877870 -0.005556142 -0.002188912 -0.001607185 0.003525649 0.003331086 -0.004443037 -0.006798685 0.005847519 -0.002107833 0.008803152 -0.007189838 -0.000416006 0.070205403 0.015946596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.140295957594 -539.140310394098 -0.000014436505 -539.140308456271 0.000001937827 -539.140310610586 -0.000002154315 -539.140310657726 -0.000000047140 -539.140310666081 -0.000000008356 -539.140310666713 -0.000000000632 -539.140310666737 -0.000000000023 -539.140310666755 -0.000000000018 -539.140310666741 0.000000000014 -539.140310667 10 5.364119858882e+02 -2.601469800951e+03 8.535229939873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 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 -18.777283 -18.760943 -10.000455 -9.982852 -9.937519 -9.928590 -9.922518 -9.918619 -9.914613 -9.898876 -9.889541 -9.881874 -0.969017 -0.948872 -0.766370 -0.737279 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2.54607 -1.92542 -0.52072 0.26481 0.26246 0.16817 0.16881 -0.17360 -0.22348 0.12062 -0.06665 0.20679 -1.03725 0.59812 -0.14349 0.04104 -0.06580 0.00582 0.00090 0.00170 0.01245 0.00120 -0.01529 -0.00896 -0.08315 0.03774 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13257 0.85913 0.97877 0.86656 1.06290 1.07618 1.21544 0.27017 0.38037 0.37813 1.13256 0.85914 0.98021 0.86463 1.07875 1.32195 0.95836 0.25018 0.42203 0.32213 1.17423 0.81419 0.72363 0.68105 0.85917 0.89696 0.93341 0.09251 0.16226 0.21873 1.17443 0.81413 0.74515 0.51468 0.84101 0.86236 0.88342 0.15697 0.13223 0.20174 1.17451 0.81410 0.76210 0.36555 0.84539 0.83821 0.84612 -0.05113 0.03221 -0.05840 1.17456 0.81392 0.76428 0.54324 0.85542 0.77307 0.90820 0.04189 0.14236 0.18749 1.17440 0.81405 0.75550 0.38848 0.88334 0.82761 0.87780 -0.07245 0.10072 -0.13180 1.17422 0.81414 0.72390 0.71727 0.92641 0.85788 0.91933 0.20637 0.06255 0.21866 1.17422 0.81432 0.72548 0.73285 0.88611 0.91446 0.92286 0.16774 0.21883 0.24667 1.17418 0.81426 0.72045 0.75674 0.92155 0.92760 0.88530 0.19055 0.24398 0.17449 1.17462 0.81391 0.79314 0.50521 0.83703 0.77240 0.87962 0.12879 0.17331 0.13822 1.17473 0.81401 0.80248 0.46108 0.84307 0.93319 0.67030 0.06998 0.11059 0.14631 0.50892 0.26987 0.51267 0.26497 0.51615 0.26232 0.51528 0.24922 0.50343 0.25252 0.49813 0.22722 0.51155 0.26346 0.50648 0.26489 0.50760 0.26798 0.49962 0.21426 0.50985 0.27513 0.51244 0.27432 0.51510 0.31176 0.51038 0.31590 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.220208 -0.189945 -0.556144 -0.326118 0.431323 -0.204444 0.382346 -0.620740 -0.803535 -0.809099 -0.216271 -0.025739 0.221209 0.222359 0.221530 0.235500 0.244044 0.274643 0.224993 0.228622 0.224427 0.286125 0.215025 0.213231 0.173141 0.173724 0.00000 -5.38003612e-01 4.06499766e-01 1.34902676e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3675 1.0332 3.4289 3.8334 -71.3103 -74.4011 -72.7052 -3.9003 9.2597 -0.1067 1.4953 -1.5956 0.1003 -3.9003 9.2597 -0.1067 49.2368 31.6583 15.4563 24.9696 -22.6333 27.9110 6.2370 2.9123 3.9260 -5.3607 -2173.5864 -771.7777 -468.7835 -0.2119 100.7276 5.5035 3.9553 72.2800 21.4281 -473.7842 -462.0353 -193.2261 20.0838 18.2437 -13.0676 0 -539.1403107 3.931E-9 8.305E-6 1.1116913,-1.1862776,0.0745863,-2.899743,6.8843273,-0.079364 C01 [X(C10H14O2)] -0.5380036 0.4064998 1.3490268 @ 0.000011341 -0.000003939 -0.000007122 -0.000006404 -0.000003645 -0.000002207 -0.000016949 -0.000015404 0.000001357 0.000014046 0.000034689 0.000007294 0.000000710 -0.000001632 -0.000006874 0.000006857 -0.000009850 -0.000004979 -0.000008991 0.000010363 0.000009700 0.000002921 0.000000992 0.000030503 0.000005971 0.000002244 0.000002318 -0.000009964 -0.000001149 0.000010190 -0.000006377 -0.000015698 -0.000015070 -0.000000068 -0.000003552 -0.000007536 0.000007513 0.000006061 -0.000004554 0.000002044 0.000003069 -0.000004658 -0.000004282 -0.000002238 -0.000000216 0.000003156 -0.000001287 -0.000001795 -0.000000024 0.000000167 -0.000008116 -0.000000965 -0.000009912 -0.000009599 -0.000001528 0.000006951 0.000004979 -0.000004314 0.000002480 0.000000137 -0.000004792 0.000006303 -0.000000276 0.000002464 0.000000328 -0.000003975 -0.000005538 0.000000667 0.000000557 0.000008491 -0.000002135 0.000003864 0.000002375 0.000003522 -0.000000237 0.000002310 -0.000007394 0.000006314 152.1058 AuxInfo=1/0/N:9,10,3,4,6,8,12,11,5,7,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26O1O1CC3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s5;s1s7;s2s8;s3;s3;s4;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000180041 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:9,10,3,4,6,8,12,11,5,7,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26O1O1CC3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s5;s1s7;s2s8;s3;s3;s4;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6929.inp" -scrdir="/scratch/" chk=000180041-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 000180041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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| 0.000155 0.000052 0.069055 0.019302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.084894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.3945306708 148 344 148 45 45 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 0 152.1058 AuxInfo=1/0/N:9,10,3,4,6,8,12,11,5,7,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26O1O1CC3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s5;s1s7;s2s8;s3;s3;s4;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.963909 0.000000 4.394470 4.536635 0.000000 5.491792 4.624417 1.530782 0.000000 5.620659 4.238782 2.573115 1.366021 0.000000 3.659320 3.448187 1.517611 2.481853 3.214922 0.000000 2.417223 2.917422 2.612930 3.638807 4.053897 1.374387 0.000000 2.851185 2.481083 3.981190 4.802471 5.090151 2.524678 1.515551 0.000000 7.047950 5.080444 3.959663 2.508696 1.518260 4.561380 5.442928 6.307707 0.000000 4.728272 3.586986 3.088728 2.543123 1.518885 3.416612 3.736051 4.718623 2.570585 0.000000 1.266269 3.635190 3.128241 4.265812 4.523203 2.500248 1.477432 2.535640 5.996245 3.837351 0.000000 3.587159 1.251680 4.710903 5.121625 5.036002 3.357653 2.560139 1.529647 6.019928 4.500176 3.413362 0.000000 5.066752 5.478892 1.107749 2.158869 3.432569 2.150833 3.290952 4.586713 4.659251 4.146526 3.828558 5.506281 0.000000 3.962537 4.825088 1.103776 2.187415 2.866283 2.186284 2.800773 4.301108 4.328522 2.962892 2.748556 5.042551 1.774137 0.000000 6.464490 5.414470 2.242800 1.098760 2.123908 3.154051 4.452621 5.514537 2.690696 3.526507 5.220375 5.860279 2.387903 3.041129 0.000000 4.533694 3.526139 2.201076 2.715130 3.495580 1.101658 2.119524 2.694741 4.596964 3.974708 3.478038 3.372752 2.571305 3.122301 3.074838 0.000000 3.827766 3.141589 4.256663 5.046726 5.514191 2.747131 2.190223 1.109718 6.642774 5.414115 3.425278 2.132677 4.660575 4.789573 5.568121 2.517203 0.000000 2.444423 3.183110 4.758798 5.732808 6.010502 3.393795 2.164073 1.109400 7.285466 5.474858 2.616994 2.129041 5.312200 4.899239 6.492106 3.702322 1.778010 0.000000 7.735261 5.757739 4.166318 2.637063 2.187396 4.840748 5.908929 6.763467 1.103898 3.525615 6.608532 6.585545 4.638158 4.710581 2.345586 4.698101 6.936524 7.793400 0.000000 7.205626 4.661922 4.599988 3.249799 2.171007 4.881584 5.615973 6.244176 1.108060 2.816744 6.257132 5.699979 5.386118 5.017984 3.481055 4.802753 6.576222 7.233162 1.792135 0.000000 7.542436 5.835552 4.614228 3.235336 2.176038 5.385427 6.191053 7.144086 1.107827 2.868866 6.534572 6.841303 5.306458 4.766029 3.456174 5.560594 7.575067 8.060952 1.792625 1.775796 0.000000 4.415382 2.545979 3.484262 3.083425 2.172446 3.314433 3.390700 4.058643 3.068254 1.108710 3.667742 3.570577 4.577427 3.518841 4.031726 3.745624 4.783325 4.827020 3.997352 2.937438 3.560381 0.000000 5.485936 4.302982 4.088772 3.392210 2.173213 4.520087 4.780269 5.706468 2.671297 1.105211 4.722641 5.336488 5.101444 3.846543 4.266515 5.061348 6.447619 6.407623 3.742294 2.838674 2.561235 1.787743 0.000000 3.960433 3.857866 2.767620 2.753713 2.194661 3.189113 3.324236 4.502592 3.486694 1.103809 3.068968 4.560928 3.809999 2.287042 3.831977 4.005767 5.291642 5.108583 4.341203 3.882155 3.705570 1.777457 1.786721 0.000000 2.062588 4.368530 2.755988 3.913298 4.203727 2.720820 2.214635 3.539010 5.707088 3.563489 1.114448 4.359002 3.422900 2.030335 4.885750 3.813654 4.342162 3.716549 6.314735 6.139005 6.112486 3.722327 4.373416 2.602974 0.000000 4.287942 2.060971 5.782108 6.185830 6.090059 4.373645 3.544511 2.228226 6.978075 5.554025 4.339569 1.120939 6.520264 6.138468 6.865969 4.260776 2.528790 2.472150 7.517269 6.555288 7.815578 4.569054 6.330722 5.648370 5.353918 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:9,10,3,4,6,8,12,11,5,7,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:26O1O1CC3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s5;s1s7;s2s8;s3;s3;s4;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2664729 0.5500215 0.4848387 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= 5050 NPrTT= 25494 LenC2= 4769 LenP2D= 16456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.72D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.861000843339 -538.947291585956 -0.086290742616 -539.024798613790 -0.077507027834 -538.552528343544 0.472270270246 -539.101822298959 -0.549293955415 -539.136971050908 -0.035148751949 -539.139919367080 -0.002948316172 -539.140047788235 -0.000128421156 -539.140063500042 -0.000015711807 -539.140065451947 -0.000001951905 -539.140310719205 -0.000245267258 -539.140311166762 -0.000000447557 -539.140311109597 0.000000057164 -539.140311325235 -0.000000215638 -539.140311334388 -0.000000009154 -539.140311337220 -0.000000002832 -539.140311337299 -0.000000000079 -539.140311337356 -0.000000000057 -539.140311337355 0.000000000001 -539.140311337 19 5.364119430578e+02 -2.601469718457e+03 8.535229333911e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 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= 5.72D-15 1.23D-09 XBig12= 3.10D+02 9.82D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 1.65D+02 2.84D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 3.82D-01 5.69D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 9.16D-05 8.15D-04. 41 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 8.99D-09 1.17D-05. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 1.10D-12 1.19D-07. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 5.20D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.490 -3.368 99.791 7.118 7.155 101.399 272.612 -8.524 167.492 42.032 29.147 207.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT949.500S Fri Oct 6 19:24:14 2017 -18.77729 -18.76094 -10.00046 -9.98286 -9.93752 -9.92860 -9.92252 -9.91862 -9.91462 -9.89887 -9.88954 -9.88187 -0.96902 -0.94887 -0.76637 -0.73728 -0.69825 -0.65320 -0.62160 -0.59506 -0.56838 -0.53454 -0.47323 -0.46571 -0.44590 -0.43573 -0.42245 -0.40768 -0.39029 -0.38530 -0.37789 -0.37411 -0.35631 -0.34929 -0.34120 -0.33828 -0.33139 -0.32581 -0.32210 -0.31568 -0.29481 -0.24321 -0.21548 -0.20889 -0.20338 -0.10273 -0.08233 -0.01743 0.00467 0.07124 0.08572 0.09737 0.09857 0.10504 0.11799 0.12083 0.13441 0.14245 0.14651 0.15009 0.16048 0.16786 0.17317 0.17597 0.18466 0.18813 0.19504 0.20984 0.21683 0.22732 0.23435 0.24646 0.26326 0.27377 0.28810 0.28879 0.29245 0.30705 0.31600 0.32788 0.33849 0.34363 0.35165 0.35588 0.36573 0.36841 0.38650 0.39478 0.41795 0.42716 0.45284 0.46816 0.47854 0.48388 0.49786 0.50835 0.51313 0.51890 0.54000 0.55475 0.57940 0.60819 0.62712 0.69193 0.71034 0.73685 0.74437 0.74959 0.76918 0.79283 0.84658 0.86094 0.87312 0.89010 0.91208 0.93746 0.96801 0.98287 1.01186 1.03062 1.05764 1.06961 1.07955 1.08862 1.10721 1.13472 1.15629 1.19752 1.26309 1.27813 1.30248 1.31468 1.34260 1.37989 1.60488 1.71125 22.32654 22.41412 22.45175 22.53818 22.60671 22.62050 22.62912 22.66351 22.70516 22.72424 41.48727 41.54154 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.220207 -0.189941 -0.556109 -0.326075 0.431410 -0.204445 0.382297 -0.620790 -0.803682 -0.809136 -0.216253 -0.025727 0.221198 0.222355 0.221519 0.235486 0.244065 0.274652 0.225015 0.228652 0.224454 0.286118 0.215016 0.213245 0.173168 0.173716 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.220207 -0.189941 -0.112556 -0.104556 0.431410 0.031040 0.382297 -0.102072 -0.125561 -0.094758 -0.043086 0.147989 0.00000 -6.25712416e-01 -2.23980481e-01 -1.35388006e+00 1.48489714e+02 -3.36804437e+00 9.97913112e+01 7.11750485e+00 7.15466912e+00 1.01398978e+02 -7.6966 -0.0005 -0.0002 0.0002 3.6311 10.4376 24.8634 43.4234 60.1128 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 24.5074 42.9399 60.0952 79.8375 108.8965 121.3705 154.9882 183.4404 189.5830 197.7694 235.8808 271.7648 293.7454 341.1066 394.0872 436.4661 445.0676 489.9183 542.3802 607.8309 680.9249 731.7088 765.7508 800.4285 833.5321 878.3046 935.1257 956.9553 958.2147 973.7697 987.1726 991.4033 1009.8869 1082.4112 1085.1659 1105.6151 1149.8757 1191.4482 1220.1029 1246.9080 1276.0766 1298.3870 1348.7756 1358.0044 1381.8125 1390.3053 1393.9444 1405.5206 1416.7647 1456.1867 1457.8219 1466.8939 1475.2141 1483.3449 1579.4873 1634.3698 1649.7453 1675.9993 2871.4617 2922.4087 2962.2296 2969.4882 2972.5702 2988.9310 3023.7980 3036.8170 3050.7432 3052.8684 3079.5398 3081.7382 3084.1534 3108.2573 5.6772 4.2000 4.2827 2.9923 3.0863 3.9914 1.1245 1.4878 1.8824 3.4610 2.5782 2.7486 2.0219 3.0736 2.4688 3.8677 2.4605 2.3980 2.8736 3.1223 2.4960 1.8677 2.9877 2.3192 1.8970 1.7014 2.3745 1.7939 1.4310 1.7592 1.6398 1.3418 2.1706 2.9322 1.7307 1.8936 1.4819 1.2663 2.0681 1.5616 1.4110 1.7116 1.4995 1.3132 1.1921 1.2533 1.5313 1.2166 1.1923 1.0733 1.0621 1.0617 1.0612 1.0645 7.5977 6.7752 7.4732 6.3002 1.0851 1.0851 1.0369 1.0390 1.0610 1.0625 1.0978 1.0967 1.0960 1.0948 1.0989 1.0908 1.0982 1.0911 0.0020 0.0046 0.0091 0.0112 0.0216 0.0346 0.0159 0.0295 0.0399 0.0798 0.0845 0.1196 0.1028 0.2107 0.2259 0.4341 0.2872 0.3391 0.4981 0.6797 0.6819 0.5892 1.0322 0.8755 0.7765 0.7733 1.2234 0.9679 0.7741 0.9828 0.9415 0.7770 1.3043 2.0241 1.2008 1.3638 1.1545 1.0591 1.8139 1.4305 1.3537 1.7000 1.6073 1.4269 1.3411 1.4274 1.7531 1.4160 1.4100 1.3409 1.3300 1.3461 1.3607 1.3800 11.1678 10.6628 11.9837 10.4268 5.2713 5.4604 5.3605 5.3977 5.5237 5.5924 5.9139 5.9592 6.0102 6.0116 6.1404 6.1038 6.1548 6.2108 2.3164 0.6437 1.8112 1.4135 4.9833 2.3962 1.6088 6.6876 4.3917 6.8077 6.0574 12.8104 2.0676 6.6424 1.9567 2.6617 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