Gaussian 09 GINC-KIMIK2081 CBGUSER 000007012 EM64L-G09RevD.01 14-Apr-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 152.1058 0 1 AuxInfo=1/0/N:6,4,12,10,11,8,9,5,3,7,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s5;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16076.inp" -scrdir="/scratch/" chk=000007012.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 000007012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 7 24 7 4 5 7 13 6 14 15 8 9 16 17 18 10 19 11 20 12 21 12 22 23 1.3597 0.981 1.2241 1.542 1.5217 1.5247 1.0995 1.5236 1.0981 1.0958 1.38 1.3801 1.0929 1.0949 1.0951 1.3948 1.0837 1.395 1.0858 1.3949 1.0861 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 7 3 3 3 6 6 14 3 3 8 4 4 4 16 16 17 1 1 2 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 24 5 7 13 7 13 13 6 14 15 14 15 15 8 9 9 16 17 18 17 18 18 2 3 3 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 111.8416 113.9518 109.7298 107.7357 111.18 107.728 106.1377 112.9853 109.0265 112.1733 106.9991 110.3068 104.8886 118.9253 118.9107 122.1639 112.5758 110.9128 109.7926 108.3406 107.3101 107.7267 122.4661 112.1228 125.411 118.9175 123.2012 117.8625 118.917 121.5959 119.487 120.0065 120.0286 119.9638 119.9989 119.9999 120.0012 119.9961 120.005 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 5 5 5 7 7 7 13 13 13 4 4 7 7 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 3 3 9 9 3 3 8 8 5 5 19 19 5 5 20 20 8 8 21 21 9 9 22 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 3 6 14 15 6 14 15 6 14 15 8 9 8 9 8 9 1 2 1 2 1 2 16 17 18 16 17 18 16 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 -0.0007 -179.8837 59.7254 178.5542 -65.7218 -174.8723 -56.0434 59.6805 -59.7395 59.0894 174.8133 34.6211 -145.3634 -90.0092 90.0064 154.0903 -25.8941 56.4358 -123.443 -176.5872 3.5339 -59.7108 120.4103 -67.0218 54.5578 173.5001 172.9798 -65.4406 53.5018 59.4259 -178.9945 -60.0522 -179.9841 1.6271 -0.0002 -178.3889 180.0 -0.1666 0.016 179.8495 -0.0159 -179.6465 178.4591 -1.1715 -0.0158 179.9264 -179.8528 0.0894 0.016 -179.8883 179.6469 -0.2574 0.0 179.9043 -179.9422 -0.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4443 LenP2D= 15647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.50D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00258 0.00367 0.00439 0.01768 0.02137 0.02153 0.02156 0.02175 0.02188 0.02198 0.02238 0.02300 0.02338 0.03663 0.04108 0.04773 0.04877 0.05173 0.05533 0.05613 0.06022 0.08391 0.11926 0.14638 0.15209 0.15982 0.15992 0.16001 0.16009 0.16013 0.16054 0.16172 0.16432 0.18693 0.19704 0.21997 0.22016 0.22539 0.23429 0.25352 0.26858 0.27730 0.30369 0.31059 0.33464 0.33856 0.33981 0.34235 0.34263 0.34405 0.34653 0.35262 0.35265 0.35305 0.35471 0.36060 0.41329 0.42448 0.43732 0.46493 0.47090 0.48876 0.51302 0.51637 0.88679 RFO step: Lambda=-4.20312232D-08. 1 2 3 0.00214802 0.00000235 0.00000000 0.00000161 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.64999 1.88327 2.36541 2.94730 2.90479 2.88145 2.08730 2.91285 2.09320 2.08903 2.68223 2.67644 2.08701 2.09104 2.08805 2.66821 2.07178 2.67193 2.07234 2.67382 2.07097 2.67098 2.07086 2.07072 1.90426 1.96381 1.91402 1.90590 1.90950 1.89517 1.87316 1.96536 1.89549 1.89754 1.91462 1.92885 1.85860 2.10689 2.09912 2.07695 1.94339 1.94197 1.92957 1.88220 1.88439 1.87985 2.12507 1.94695 2.21115 2.10122 2.08738 2.09446 2.10551 2.08662 2.09106 2.09993 2.08961 2.09363 2.09591 2.09130 2.09597 2.08682 2.09827 2.09809 -0.03455 3.10192 1.10310 -3.05606 -1.04044 -3.05055 -0.92652 1.08910 -1.00255 1.12148 3.13710 1.12858 -1.99017 -1.00351 2.16092 -3.04280 0.12163 2.37525 -0.77178 -1.74627 1.38989 0.30687 -2.84015 -1.05597 1.04437 3.13248 3.11409 -1.06876 1.01934 1.06992 -3.11293 -1.02482 -3.11362 0.04494 0.00542 -3.11920 3.11187 -0.03031 -0.00727 3.13374 0.00002 -3.13790 3.12458 -0.01334 0.00367 -3.13968 -3.13734 0.00250 -0.00369 3.14139 3.13422 -0.00388 0.00186 3.13996 -3.13797 0.00013 0.00001 0.00003 -0.00005 0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00005 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00009 0.00008 0.00004 -0.00005 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 0.00006 0.00028 0.00016 -0.00029 -0.00015 -0.00006 0.00003 0.00008 0.00003 -0.00004 0.00000 -0.00011 -0.00006 0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00014 -0.00019 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00023 -0.00036 -0.00059 -0.00055 -0.00062 -0.00072 -0.00069 -0.00076 -0.00054 -0.00051 -0.00058 -0.00033 -0.00068 -0.00052 -0.00086 -0.00020 -0.00054 0.00321 0.00307 0.00328 0.00313 0.00291 0.00277 -0.00007 -0.00008 -0.00007 -0.00016 -0.00018 -0.00017 -0.00001 -0.00003 -0.00002 -0.00016 -0.00018 0.00018 0.00016 0.00016 0.00017 -0.00018 -0.00017 -0.00005 -0.00009 -0.00003 -0.00006 0.00004 0.00008 0.00003 0.00007 -0.00008 -0.00004 -0.00005 -0.00001 0.00009 0.00005 0.00005 0.00001 0.00001 0.00002 -0.00005 -0.00011 -0.00015 0.00020 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00007 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00022 -0.00016 0.00003 -0.00017 0.00005 0.00004 -0.00004 0.00002 -0.00003 0.00013 -0.00003 -0.00003 0.00009 -0.00001 -0.00008 -0.00003 0.00000 0.00000 -0.00003 0.00005 0.00001 0.00003 0.00000 -0.00003 0.00007 -0.00003 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00018 -0.00098 -0.00084 -0.00089 -0.00117 -0.00103 -0.00108 -0.00121 -0.00106 -0.00111 -0.00120 -0.00125 -0.00101 -0.00107 -0.00098 -0.00104 0.00002 -0.00015 0.00007 -0.00010 0.00006 -0.00011 -0.00011 -0.00017 -0.00016 -0.00020 -0.00026 -0.00024 -0.00021 -0.00027 -0.00026 -0.00023 -0.00032 -0.00017 -0.00027 0.00022 0.00024 0.00016 0.00019 0.00004 0.00011 0.00014 0.00021 -0.00002 -0.00009 -0.00005 -0.00011 0.00010 0.00000 0.00003 -0.00007 -0.00011 -0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00007 -0.00020 -0.00007 0.00024 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00004 0.00003 0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00005 0.00027 0.00011 0.00018 -0.00046 -0.00009 -0.00003 -0.00001 0.00010 -0.00001 0.00009 -0.00003 -0.00014 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00004 0.00004 0.00002 0.00007 0.00014 -0.00021 0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00024 -0.00054 -0.00157 -0.00139 -0.00151 -0.00189 -0.00172 -0.00184 -0.00175 -0.00158 -0.00170 -0.00153 -0.00193 -0.00153 -0.00193 -0.00118 -0.00159 0.00324 0.00292 0.00335 0.00303 0.00297 0.00266 -0.00018 -0.00025 -0.00023 -0.00036 -0.00043 -0.00041 -0.00022 -0.00030 -0.00028 -0.00039 -0.00050 0.00001 -0.00011 0.00038 0.00041 -0.00001 0.00002 -0.00001 0.00002 0.00011 0.00014 0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00004 -0.00002 -0.00008 -0.00002 0.00004 0.00001 0.00007 2.64997 1.88330 2.36534 2.94709 2.90472 2.88169 2.08729 2.91284 2.09323 2.08902 2.68219 2.67648 2.08703 2.09105 2.08805 2.66823 2.07182 2.67194 2.07234 2.67381 2.07098 2.67101 2.07086 2.07073 1.90432 1.96409 1.91413 1.90608 1.90903 1.89507 1.87314 1.96535 1.89558 1.89753 1.91471 1.92882 1.85846 2.10692 2.09912 2.07693 1.94337 1.94195 1.92959 1.88217 1.88443 1.87987 2.12514 1.94710 2.21094 2.10125 2.08739 2.09442 2.10552 2.08662 2.09104 2.09992 2.08962 2.09364 2.09590 2.09132 2.09597 2.08683 2.09824 2.09811 -0.03480 3.10137 1.10153 -3.05745 -1.04195 -3.05244 -0.92824 1.08726 -1.00430 1.11990 3.13540 1.12705 -1.99210 -1.00504 2.15899 -3.04399 0.12005 2.37849 -0.76885 -1.74292 1.39292 0.30984 -2.83750 -1.05615 1.04412 3.13224 3.11373 -1.06919 1.01893 1.06970 -3.11322 -1.02510 -3.11400 0.04444 0.00543 -3.11931 3.11225 -0.02989 -0.00729 3.13376 0.00001 -3.13788 3.12469 -0.01320 0.00369 -3.13969 -3.13735 0.00245 -0.00368 3.14135 3.13420 -0.00396 0.00184 3.14000 -3.13796 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.008573 0.002148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.248552e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 7 24 7 4 5 7 13 6 14 15 8 9 16 17 18 10 19 11 20 12 21 12 22 23 1.4023 0.9966 1.2517 1.5596 1.5371 1.5248 1.1045 1.5414 1.1077 1.1055 1.4194 1.4163 1.1044 1.1065 1.1049 1.412 1.0963 1.4139 1.0966 1.4149 1.0959 1.4134 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 4 5 5 7 3 3 3 6 6 14 3 3 8 4 4 4 16 16 17 1 1 2 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 24 5 7 13 7 13 13 6 14 15 14 15 15 8 9 9 16 17 18 17 18 18 2 3 3 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 109.1062 112.5183 109.665 109.1999 109.406 108.5852 107.3244 112.6066 108.6033 108.7208 109.6999 110.5151 106.49 120.716 120.2708 119.0005 111.3482 111.2669 110.5564 107.8424 107.9676 107.7077 121.7574 111.5522 126.6896 120.3908 119.5981 120.0039 120.6371 119.5543 119.8086 120.3173 119.7259 119.9564 120.0869 119.8228 120.0902 119.566 120.222 120.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 5 5 5 7 7 7 13 13 13 4 4 7 7 13 13 4 4 5 5 13 13 3 3 3 14 14 14 15 15 15 3 3 9 9 3 3 8 8 5 5 19 19 5 5 20 20 8 8 21 21 9 9 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 3 6 14 15 6 14 15 6 14 15 8 9 8 9 8 9 1 2 1 2 1 2 16 17 18 16 17 18 16 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 -1.9796 177.7267 63.2029 -175.0992 -59.6128 -174.7835 -53.0857 62.4007 -57.4418 64.256 179.7425 64.663 -114.0284 -57.4971 123.8115 -174.3396 6.969 136.0919 -44.2195 -100.0536 79.635 17.5825 -162.7289 -60.5024 59.8381 179.4777 178.424 -61.2355 58.4041 61.302 -178.3575 -58.7179 -178.3971 2.575 0.3106 -178.7172 178.297 -1.7364 -0.4166 179.5499 0.0013 -179.7884 179.0252 -0.7645 0.2103 -179.8905 -179.7562 0.143 -0.2116 179.9884 179.5776 -0.2223 0.1066 179.9066 -179.7923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 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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 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 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 1.13228 0.85945 0.94978 0.87051 1.04222 1.18594 1.25223 0.23631 0.39162 0.48452 1.13249 0.85919 0.97556 0.83774 1.27032 1.10077 1.02605 0.41472 0.26163 0.32195 1.17425 0.81395 0.72384 0.64915 0.88070 0.86048 0.92225 0.05312 0.05893 0.16996 1.17425 0.81423 0.72430 0.62559 0.92187 0.84334 0.91158 0.18850 0.05893 0.17108 1.17433 0.81393 0.75636 0.35630 0.89557 0.81400 0.90945 -0.14698 0.09477 -0.20466 1.17420 0.81434 0.72527 0.68188 0.92796 0.88466 0.91523 0.21791 0.15121 0.20472 1.17461 0.81387 0.80914 0.21684 0.80760 0.88767 0.76033 0.08008 0.14050 0.17272 1.17431 0.81398 0.75215 0.52740 0.93244 0.80843 0.90968 0.06876 0.23707 0.15966 1.17433 0.81402 0.75328 0.52721 0.93021 0.80416 0.91244 0.09150 0.21434 0.21091 1.17438 0.81408 0.75518 0.51781 0.92717 0.79065 0.90787 0.02404 0.20350 0.14644 1.17438 0.81410 0.75605 0.50974 0.92748 0.79356 0.90374 0.03809 0.22106 0.09738 1.17438 0.81413 0.75557 0.51772 0.94124 0.79420 0.89110 0.14816 0.19172 0.01823 0.51387 0.24437 0.51566 0.23871 0.51964 0.26967 0.51554 0.23840 0.51476 0.27257 0.51515 0.26783 0.52252 0.23509 0.52132 0.23793 0.52142 0.24884 0.52113 0.24872 0.52058 0.24734 0.47755 0.14257 0.9880 1.2376 0.6126 1.6980 -60.7185 -74.5441 -67.5331 -1.7153 -0.5389 -5.3765 6.8801 -6.9456 0.0655 -1.7153 -0.5389 -5.3765 1.8503 -10.1213 -0.6062 12.9057 -33.9346 -11.8496 -6.5271 -4.1654 4.5804 5.7960 -1503.5046 -801.5806 -311.8538 -107.6180 -32.2629 -30.4586 -10.2626 2.1539 -10.8695 -368.5799 -330.6492 -185.9180 -5.9642 -2.0328 -2.5460 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:6,4,12,10,11,8,9,5,3,7,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s5;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319697 0.000000 2.421250 2.484458 0.000000 3.632683 2.979541 1.559642 0.000000 3.311980 3.214525 1.537149 2.575191 0.000000 4.857652 4.487556 2.580056 1.541415 3.119548 0.000000 1.402313 1.251719 1.524797 2.521522 2.499073 3.906386 0.000000 4.089762 3.240780 2.570269 3.199448 1.419372 3.844425 3.055722 0.000000 4.043555 4.513947 2.561960 3.622222 1.416311 3.694619 3.623177 2.443314 0.000000 5.268630 4.542703 3.868730 4.494925 2.456820 4.859699 4.384418 1.411957 2.820412 0.000000 5.236500 5.526762 3.866411 4.807315 2.458886 4.743509 4.800666 2.825105 1.413925 2.444046 0.000000 5.760419 5.542879 4.381098 5.166873 2.844250 5.246275 5.113099 2.452055 2.449627 1.414923 1.413423 0.000000 2.408809 3.302862 1.104549 2.187597 2.159888 2.800474 2.132626 3.458560 2.612712 4.615960 4.024519 4.846226 0.000000 3.618564 3.072400 2.182125 1.107674 3.513869 2.180367 2.690574 4.174803 4.531617 5.523995 5.800669 6.220306 2.533813 0.000000 4.094140 2.767403 2.182038 1.105468 2.806088 2.189145 2.767322 2.901791 4.050312 4.171407 5.040525 5.093476 3.091338 1.773174 0.000000 5.261689 4.843807 2.852963 2.198878 2.802108 1.104396 4.274727 3.379056 3.177448 4.142069 3.980399 4.404828 3.168110 3.107717 2.557376 0.000000 4.887765 5.016451 2.847400 2.199469 3.511660 1.106529 4.216008 4.523071 3.774394 5.508081 4.913316 5.677333 2.617437 2.545679 3.114392 1.786887 0.000000 5.726141 5.099906 3.538077 2.189279 4.119156 1.104948 4.705197 4.641181 4.753935 5.620118 5.714621 6.098377 3.812339 2.515983 2.529335 1.787030 1.785801 0.000000 4.099918 2.643400 2.771056 3.098222 2.180311 4.023195 2.878431 1.096341 3.437104 2.178017 3.921340 3.444532 3.824545 3.936267 2.487482 3.755557 4.840693 4.654359 0.000000 4.025591 4.957649 2.757719 3.833011 2.177326 3.756241 3.880543 3.437651 1.096636 3.917038 2.177930 3.441632 2.345741 4.580993 4.510628 3.417821 3.510189 4.842760 4.343825 0.000000 6.035325 4.997568 4.743507 5.218648 3.447071 5.638165 5.083075 2.174667 3.916302 1.095909 3.438138 2.179818 5.585963 6.217662 4.697245 4.920400 6.394735 6.275559 2.503634 5.012921 0.000000 5.984809 6.525869 4.738310 5.689681 3.448473 5.455996 5.711862 3.920943 2.177433 3.439231 1.095850 2.179856 4.700604 6.648013 6.022832 4.673723 5.461763 6.422011 5.017163 2.504057 4.346729 0.000000 6.786647 6.549360 5.476843 6.224379 3.940027 6.220504 6.174672 3.445070 3.443659 2.182560 2.181100 1.095777 5.920785 7.290947 6.100779 5.307479 6.649601 7.021186 4.349571 4.347664 2.513720 2.514234 0.000000 0.996582 2.390722 3.287066 4.378337 4.098764 5.712822 1.968383 4.653347 4.895143 5.793407 5.993004 6.385748 3.392344 4.267547 4.685643 6.134652 5.808090 6.517931 4.508307 4.951279 6.443107 6.759766 7.371113 0.000000 1.2722934 0.6650053 0.5728848 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 4656 NPrTT= 23724 LenC2= 4441 LenP2D= 15578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.87D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.720639439624 -537.720405559832 0.000233879792 -537.904527973380 -0.184122413548 -537.310995490184 0.593532483197 -537.954743408533 -0.643747918350 -538.011785668998 -0.057042260464 -538.012757004362 -0.000971335364 -538.012800817629 -0.000043813267 -538.012813433733 -0.000012616104 -538.012814847473 -0.000001413741 -538.012870185599 -0.000055338126 -538.012870375628 -0.000000190029 -538.012870315675 0.000000059953 -538.012870413776 -0.000000098101 -538.012870419067 -0.000000005291 -538.012870419354 -0.000000000287 -538.012870419394 -0.000000000040 -538.012870419406 -0.000000000012 -538.012870419 18 5.360889852924e+02 -2.625621492891e+03 8.662771905619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.88716498e-01 4.86906116e-01 2.41029497e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.026417712 0.014148056 0.012230541 -0.013937921 -0.033915921 -0.020598889 0.002117406 0.000087162 -0.001139267 0.009869576 0.004738393 0.005122387 0.044298988 0.005959616 0.003676629 -0.001708930 0.004852499 -0.001877912 -0.016458130 0.020344434 0.009081624 -0.015142559 0.002969843 -0.018021509 -0.012279047 -0.007151963 0.011750509 -0.005445133 0.003489763 -0.010243974 -0.007609436 -0.006333595 0.009702231 -0.013327995 -0.001208052 -0.001625363 0.003556039 0.001526194 0.005787610 0.005268399 -0.004025433 0.001174200 -0.003247297 -0.002307497 -0.006733485 -0.007144987 -0.000107262 -0.000394604 -0.000293310 0.000314042 0.007199761 0.003051223 0.006317386 -0.001661788 0.007108114 0.003106801 -0.002245681 0.005001407 -0.001504454 0.005233592 -0.003225334 0.002097221 -0.005660507 -0.004125607 -0.002934138 0.004549172 -0.006683701 -0.000661195 -0.000785820 0.003940523 -0.009801901 -0.004519458 0.044298988 0.010475949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.026682433260 -538.026759707992 -0.000077274732 -538.026758644423 0.000001063569 -538.026760205508 -0.000001561086 -538.026878188104 -0.000117982595 -538.026878224839 -0.000000036736 -538.026878358326 -0.000000133486 -538.026878447534 -0.000000089208 -538.026878472920 -0.000000025387 -538.026878474146 -0.000000001226 -538.026878474176 -0.000000000030 -538.026878474198 -0.000000000022 -538.026878474 12 5.353176020878e+02 -2.603810448468e+03 8.557676601621e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.813122 -18.768771 -10.038371 -9.927901 -9.922247 -9.909253 -9.908469 -9.908387 -9.908096 -9.904828 -9.902802 -9.884714 -1.018308 -0.937916 -0.784618 -0.739055 -0.677110 -0.675792 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1.306640 1.335588 1.377258 1.500916 1.606353 1.711312 22.294726 22.445231 22.537679 22.555538 22.566472 22.637421 22.655001 22.672614 22.686967 22.777694 41.449761 41.540655 29.116050 29.117015 15.956882 15.956019 15.955544 15.955863 15.954425 15.956459 15.956125 15.954513 15.958371 15.957392 2.510381 2.855781 1.473610 1.460864 1.545086 1.575061 1.598821 1.713602 1.431370 1.444945 1.496138 1.127901 1.435920 1.345553 2.150364 1.298255 1.367236 1.258764 1.184641 1.446857 1.355475 1.936317 1.087677 1.283788 1.436821 1.300431 1.322407 1.256929 2.395138 2.152908 1.164427 1.450673 2.088622 1.381593 1.704394 1.563267 1.578324 1.199050 1.200183 1.087827 1.415531 1.694559 1.254793 1.348831 1.023527 1.241011 1.030975 1.346983 1.300752 1.627624 1.146225 1.375439 1.073203 1.213049 1.329226 1.430353 1.568424 1.308581 1.457901 1.390464 1.368209 1.476162 1.665254 1.576783 1.417318 1.675317 1.794719 1.827385 1.930485 1.692568 1.806770 1.999834 1.835859 1.868615 1.864129 2.108551 1.997565 2.461337 2.053269 2.687897 2.239999 1.884260 1.799390 2.328540 2.221483 2.131230 2.786356 2.819190 2.105912 2.294755 2.358418 2.438955 2.509722 2.604112 2.637175 2.939424 2.680443 3.043471 2.888285 2.942071 2.960313 2.823885 2.934989 2.886334 3.016109 2.967481 2.769024 2.753871 2.570380 2.743301 2.624246 2.716124 2.542965 2.819750 2.697550 2.754818 2.788891 2.975522 4.761423 5.237342 57.408993 57.401305 57.410721 57.406222 57.407664 57.395136 57.389807 57.382823 57.396236 57.382517 105.854585 105.841326 5.353176020878D+02 PT1991.900S 2017-04-14T09:48:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.404869 -0.200429 -0.306619 -0.433661 0.536933 -0.697379 0.136624 -0.383885 -0.432407 -0.261124 -0.235576 -0.246444 0.241759 0.245637 0.210692 0.246065 0.212668 0.217023 0.242389 0.240753 0.229741 0.230151 0.232075 0.379882 0.00000 -9.90925 -9.90847 -9.90839 -9.90810 -9.90483 -9.90280 -9.88471 -1.01831 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22.44523 22.53768 22.55554 22.56647 22.63742 22.65500 22.67261 22.68697 22.77769 41.44976 41.54065 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 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 -18.81312 -18.76877 -10.03837 -9.92790 -9.92225 -9.90925 -9.90847 -9.90839 -9.90810 -9.90483 -9.90280 -9.88471 -1.01831 -0.93792 -0.78462 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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 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 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 1.13239 0.85934 0.95708 0.88647 1.19552 1.05464 1.18933 0.43705 0.27944 0.41819 1.13254 0.85916 0.97621 0.85397 1.08936 1.23453 1.05206 0.38969 0.43808 0.21189 1.17427 0.81399 0.72347 0.65995 0.86445 0.86381 0.92115 0.05910 0.05268 0.16860 1.17431 0.81426 0.72562 0.62944 0.91078 0.82747 0.91184 0.16794 0.06054 0.16277 1.17442 0.81396 0.75541 0.40077 0.87592 0.77590 0.92265 -0.14311 0.20918 -0.26767 1.17424 0.81436 0.72385 0.69139 0.91923 0.88977 0.89783 0.21511 0.17533 0.18908 1.17472 0.81382 0.80952 0.27118 0.75177 0.80971 0.84875 0.16505 0.12355 0.07802 1.17438 0.81403 0.75163 0.55764 0.92423 0.76001 0.93157 0.07292 0.23876 0.15159 1.17440 0.81405 0.75324 0.55088 0.91733 0.76504 0.92793 0.09772 0.24368 0.19160 1.17442 0.81413 0.75526 0.52938 0.91511 0.75409 0.93408 0.00714 0.24015 0.11050 1.17442 0.81415 0.75579 0.52147 0.91692 0.75674 0.92931 0.04138 0.24495 0.06613 1.17442 0.81417 0.75537 0.53560 0.93466 0.75797 0.90908 0.14216 0.24329 -0.02431 0.51239 0.24716 0.51366 0.27580 0.51274 0.25729 0.50969 0.25363 0.51058 0.28393 0.51051 0.26900 0.51277 0.22552 0.51626 0.24930 0.51590 0.25772 0.51599 0.25741 0.51580 0.25508 0.47325 0.15095 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.409445 -0.237503 -0.301469 -0.384965 0.482558 -0.690186 0.153904 -0.376748 -0.435874 -0.234256 -0.221257 -0.242421 0.240452 0.210540 0.229966 0.236682 0.205493 0.220493 0.261704 0.234436 0.226377 0.226598 0.229118 0.375802 0.00000 -1.56340715e-01 5.07843019e-02 5.17622789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3974 0.1291 1.3157 1.3804 -65.0606 -69.4003 -72.1269 -0.8021 3.1674 0.2601 3.8020 -0.5377 -3.2643 -0.8021 3.1674 0.2601 -27.3481 -38.2556 25.0544 20.9096 -26.4970 9.1220 -27.4864 -4.3240 -1.7486 4.1104 -1512.1754 -687.3916 -475.0133 -64.2940 54.0372 -90.9819 -44.7050 76.6439 -65.4708 -357.7760 -372.0739 -220.0244 -10.7379 -0.4267 6.0213 0 -538.0268785 7.603E-9 2.323E-5 2.8266625,-0.3997514,-2.4269111,-0.5963703,2.3548879,0.1934098 C01 [X(C10H12O2)] -0.1563407 0.0507843 0.5176228 @ 0.000001088 -0.000000996 -0.000001634 -0.000018367 0.000008803 0.000043687 -0.000103979 0.000062390 0.000028621 0.000012539 0.000012893 -0.000001661 0.000077285 0.000018648 -0.000043234 -0.000000074 0.000006745 -0.000026676 0.000043910 -0.000045517 -0.000034517 -0.000022549 -0.000016809 0.000031033 -0.000017732 -0.000010850 0.000021065 -0.000007353 -0.000008813 0.000011487 0.000011093 0.000000229 0.000022072 0.000003450 -0.000004139 0.000001934 0.000002859 -0.000000249 -0.000017858 0.000007609 0.000009581 -0.000018182 -0.000002026 -0.000009944 -0.000004915 -0.000009990 -0.000004394 -0.000009080 0.000000420 0.000003652 -0.000010810 -0.000000464 0.000002006 -0.000014829 0.000003010 0.000001429 -0.000005050 0.000006028 0.000012335 0.000007248 -0.000003773 -0.000014278 0.000006814 0.000006344 0.000002494 0.000011366 -0.000001577 -0.000004559 0.000010934 0.000012249 -0.000020656 -0.000007815 152.1058 AuxInfo=1/0/N:6,4,12,10,11,8,9,5,3,7,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s5;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000007012 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:6,4,12,10,11,8,9,5,3,7,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s5;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6267.inp" -scrdir="/scratch/" chk=000007012-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.000121 0.000044 0.067879 0.022307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.929844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.6983034600 144 336 144 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:6,4,12,10,11,8,9,5,3,7,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s5;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319697 0.000000 2.421250 2.484457 0.000000 3.632683 2.979540 1.559641 0.000000 3.311980 3.214524 1.537149 2.575191 0.000000 4.857652 4.487556 2.580056 1.541415 3.119547 0.000000 1.402313 1.251718 1.524797 2.521522 2.499073 3.906387 0.000000 4.089762 3.240780 2.570270 3.199448 1.419373 3.844425 3.055722 0.000000 4.043555 4.513947 2.561961 3.622222 1.416311 3.694619 3.623178 2.443315 0.000000 5.268630 4.542703 3.868731 4.494924 2.456820 4.859699 4.384418 1.411957 2.820413 0.000000 5.236500 5.526762 3.866412 4.807314 2.458887 4.743508 4.800666 2.825106 1.413925 2.444047 0.000000 5.760419 5.542879 4.381098 5.166872 2.844250 5.246274 5.113099 2.452055 2.449627 1.414924 1.413423 0.000000 2.408809 3.302863 1.104550 2.187598 2.159888 2.800474 2.132626 3.458560 2.612711 4.615959 4.024518 4.846225 0.000000 3.618564 3.072400 2.182125 1.107675 3.513869 2.180367 2.690575 4.174803 4.531618 5.523995 5.800669 6.220306 2.533814 0.000000 4.094140 2.767403 2.182038 1.105467 2.806088 2.189144 2.767322 2.901791 4.050312 4.171407 5.040525 5.093476 3.091338 1.773174 0.000000 5.261690 4.843808 2.852964 2.198879 2.802108 1.104395 4.274728 3.379057 3.177449 4.142070 3.980399 4.404828 3.168110 3.107717 2.557376 0.000000 4.887765 5.016451 2.847400 2.199470 3.511660 1.106528 4.216008 4.523071 3.774393 5.508081 4.913316 5.677333 2.617437 2.545679 3.114391 1.786886 0.000000 5.726142 5.099906 3.538077 2.189280 4.119156 1.104948 4.705197 4.641181 4.753935 5.620118 5.714622 6.098377 3.812340 2.515983 2.529334 1.787030 1.785802 0.000000 4.099919 2.643401 2.771057 3.098222 2.180311 4.023195 2.878432 1.096341 3.437104 2.178016 3.921340 3.444532 3.824545 3.936267 2.487482 3.755557 4.840693 4.654359 0.000000 4.025591 4.957649 2.757719 3.833011 2.177326 3.756241 3.880543 3.437652 1.096635 3.917038 2.177930 3.441631 2.345741 4.580994 4.510628 3.417822 3.510189 4.842761 4.343825 0.000000 6.035325 4.997568 4.743507 5.218647 3.447071 5.638165 5.083075 2.174667 3.916302 1.095908 3.438137 2.179818 5.585962 6.217662 4.697245 4.920400 6.394734 6.275559 2.503634 5.012921 0.000000 5.984809 6.525868 4.738311 5.689680 3.448473 5.455996 5.711862 3.920943 2.177433 3.439231 1.095850 2.179856 4.700604 6.648013 6.022832 4.673723 5.461763 6.422011 5.017163 2.504057 4.346728 0.000000 6.786647 6.549360 5.476843 6.224379 3.940027 6.220504 6.174672 3.445071 3.443659 2.182560 2.181099 1.095778 5.920785 7.290948 6.100779 5.307480 6.649601 7.021187 4.349571 4.347664 2.513720 2.514234 0.000000 0.996583 2.390721 3.287066 4.378337 4.098764 5.712821 1.968383 4.653347 4.895144 5.793407 5.993005 6.385747 3.392344 4.267547 4.685643 6.134653 5.808090 6.517931 4.508308 4.951280 6.443107 6.759766 7.371113 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:6,4,12,10,11,8,9,5,3,7,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:24OO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s5;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2722934 0.6650053 0.5728849 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= 4656 NPrTT= 23724 LenC2= 4441 LenP2D= 15578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.87D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.756237971204 -537.740921738180 0.015316233025 -537.913905532723 -0.172983794544 -537.349415915313 0.564489617410 -537.977089318853 -0.627673403540 -538.025825973374 -0.048736654520 -538.026746315017 -0.000920341643 -538.026807562453 -0.000061247436 -538.026817147274 -0.000009584821 -538.026818808828 -0.000001661554 -538.026868612003 -0.000049803175 -538.026868683577 -0.000000071574 -538.026868676044 0.000000007533 -538.026868724602 -0.000000048559 -538.026868733441 -0.000000008839 -538.026868733581 -0.000000000140 -538.026868733606 -0.000000000025 -538.026868733622 -0.000000000016 -538.026868734 18 5.353176128301e+02 -2.603810442139e+03 8.557676571153e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033373. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.12D+02 7.74D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 4.77D+01 2.40D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 1.91D-01 4.87D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 4.06D-05 6.52D-04. 42 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.29D-08 1.41D-05. 4 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.92D-12 1.33D-07. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 6.12D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 335 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.995 2.730 85.512 -1.461 8.397 106.774 228.322 6.358 124.457 -7.376 29.771 234.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT912.500S 2017-04-14T09:52:28.000+02:00 -18.81313 -18.76877 -10.03837 -9.92790 -9.92225 -9.90925 -9.90847 -9.90838 -9.90810 -9.90483 -9.90281 -9.88472 -1.01831 -0.93792 -0.78461 -0.73905 -0.67711 -0.67579 -0.64619 -0.57088 -0.55327 -0.54640 -0.50899 -0.46349 -0.45175 -0.42304 -0.41404 -0.40278 -0.39599 -0.39222 -0.37471 -0.36481 -0.34982 -0.34264 -0.32634 -0.31735 -0.31062 -0.30471 -0.29519 -0.28951 -0.27767 -0.23764 -0.22792 -0.22066 -0.05966 -0.04094 -0.03222 0.03728 0.08995 0.09445 0.09713 0.10443 0.11423 0.12578 0.13086 0.13893 0.14527 0.15342 0.17170 0.17293 0.17613 0.18892 0.19764 0.21238 0.21343 0.23292 0.23508 0.24968 0.25522 0.27353 0.27980 0.28672 0.29907 0.30644 0.31111 0.32206 0.33779 0.34361 0.36349 0.36775 0.37356 0.37747 0.39548 0.40302 0.40896 0.42607 0.43723 0.45069 0.46335 0.46733 0.47619 0.48609 0.50269 0.54003 0.54127 0.56235 0.58789 0.60627 0.61564 0.63152 0.65216 0.67218 0.68923 0.71816 0.74743 0.77804 0.80168 0.81191 0.84936 0.89193 0.90774 0.91792 0.92372 0.96312 0.98426 0.99474 1.03687 1.04865 1.07265 1.09146 1.10520 1.12863 1.13880 1.15356 1.19080 1.24408 1.30664 1.33558 1.37724 1.50091 1.60635 1.71131 22.29472 22.44523 22.53768 22.55553 22.56647 22.63742 22.65500 22.67261 22.68696 22.77769 41.44976 41.54066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.409447 -0.237542 -0.301473 -0.385142 0.482698 -0.690118 0.154028 -0.376963 -0.435940 -0.234203 -0.221260 -0.242426 0.240442 0.210584 0.230016 0.236673 0.205483 0.220488 0.261798 0.234428 0.226354 0.226600 0.229123 0.375799 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 -0.033647 -0.237542 -0.061031 0.055458 0.482698 -0.027474 0.154028 -0.115164 -0.201513 -0.007849 0.005340 -0.013303 0.00000 -1.97562943e-01 2.25415484e-01 4.52928561e-01 1.32995185e+02 2.72964296e+00 8.55116151e+01 -1.46064002e+00 8.39748054e+00 1.06773595e+02 -8.4701 -5.6571 -0.0005 -0.0002 0.0003 5.4830 37.5966 43.3769 72.1238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5829 43.3734 72.0988 109.1008 153.0395 161.8667 226.9359 253.8527 323.0134 344.2184 404.5986 410.6287 492.4768 561.0913 603.5351 617.0580 631.4094 704.5910 711.6554 740.1146 773.9724 833.9656 855.2607 882.0598 910.4045 941.6485 978.7598 990.0758 997.0227 1025.1577 1034.4757 1052.7315 1077.1764 1085.2202 1119.2212 1172.5083 1191.4895 1192.9276 1229.9601 1238.1725 1297.7987 1317.8604 1338.9887 1354.0160 1385.1691 1392.9696 1442.6897 1467.5939 1475.5145 1481.5500 1483.9978 1593.4456 1609.9457 1655.0795 2979.6037 2993.2566 3033.5211 3052.4509 3076.2894 3085.4818 3120.7457 3126.4871 3138.0267 3148.1029 3164.0055 3502.0099 4.4980 6.1395 2.9341 3.1592 3.1240 2.3104 1.6481 2.6618 5.5082 3.9034 2.8386 3.7139 3.4241 2.7850 3.1344 4.3912 1.8185 1.8954 3.6756 1.6635 2.0419 1.8002 1.2464 2.5999 1.8191 2.2799 1.3996 5.4034 1.3495 2.2583 1.8707 2.2681 1.7351 1.9838 2.0477 1.0604 1.1300 2.3546 1.4468 1.3284 1.3637 1.5126 1.2794 1.7309 5.8442 1.2154 2.1418 1.0759 1.0438 2.0104 1.1131 6.0405 5.9881 8.2276 1.0363 1.0621 1.0876 1.0966 1.0991 1.1005 1.0855 1.0872 1.0919 1.0963 1.1016 1.0638 0.0037 0.0068 0.0090 0.0222 0.0431 0.0357 0.0500 0.1011 0.3386 0.2725 0.2738 0.3690 0.4893 0.5166 0.6727 0.9851 0.4272 0.5544 1.0968 0.5369 0.7207 0.7377 0.5372 1.1918 0.8883 1.1911 0.7900 3.1207 0.7904 1.3983 1.1795 1.4810 1.1862 1.3765 1.5113 0.8589 0.9452 1.9742 1.2896 1.1999 1.3532 1.5478 1.3515 1.8697 6.6067 1.3895 2.6265 1.3654 1.3390 2.6000 1.4443 9.0365 9.1445 13.2789 5.4207 5.6066 5.8965 6.0198 6.1284 6.1731 6.2287 6.2617 6.3353 6.4016 6.4975 7.6865 1.0477 1.5712 0.0910 1.0459 0.5514 0.7565 0.3867 0.2081 2.4032 6.0496 0.0622 4.0429 1.2644 39.3574 45.9373 19.9555 84.4120 55.9552 30.8341 22.1054 38.1807 7.9655 0.1300 2.8113 14.9107 9.4511 0.0263 0.6428 0.0410 28.0346 117.7564 107.7560 7.7193 16.2550 35.8798 0.2267 0.0937 0.7305 1.7761 2.3596 4.3154 29.5951 3.3533 35.7142 2.6629 13.7587 11.4490 5.5744 11.6663 13.0873 15.3704 2.3504 9.6964 184.3515 29.0410 28.3005 3.4126 7.1507 45.2920 51.2774 4.3320 0.4101 15.7088 31.2089 22.4752 20.4003 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.26 0.07 -0.06 -0.11 -0.04 -0.06 -0.02 -0.06 0.03 -0.04 -0.01 0.08 -0.02 -0.05 0.01 -0.02 -0.03 0.18 0.02 -0.02 -0.03 0.01 -0.18 0.04 -0.06 0.15 -0.06 0.01 -0.13 0.02 -0.06 0.21 -0.09 -0.03 0.07 -0.05 -0.02 -0.10 0.04 -0.03 -0.02 0.05 -0.08 0.05 0.07 -0.03 -0.02 0.22 0.02 -0.08 0.19 -0.05 0.01 0.21 0.04 -0.32 0.10 -0.08 0.26 -0.09 0.03 -0.24 0.05 -0.09 0.36 -0.14 -0.03 0.11 -0.08 0.30 0.11 -0.10 0.29 0.21 0.08 -0.23 -0.19 0.05 -0.02 -0.02 0.02 0.03 -0.04 0.00 -0.02 0.00 -0.02 0.03 -0.02 -0.05 -0.02 -0.02 0.05 -0.04 0.18 -0.07 -0.01 -0.17 0.03 -0.04 0.19 -0.09 -0.01 -0.16 0.02 -0.02 0.03 -0.05 -0.04 0.00 0.01 0.02 -0.05 0.05 0.07 -0.06 0.00 0.03 -0.01 -0.10 -0.02 -0.01 -0.05 0.07 -0.04 -0.05 -0.04 0.29 -0.10 0.01 -0.31 0.07 -0.05 0.33 -0.14 0.01 -0.29 0.05 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