Gaussian 09 GINC-KIMIK2024 CBGUSER 000138432 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:24CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20528.inp" -scrdir="/scratch/" chk=000138432.chk nprocshared=4 mem=7GB #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 000138432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 2 3 5 6 4 7 8 4 13 14 15 16 9 17 10 18 11 19 12 20 11 21 12 22 23 24 1.5934 1.5629 1.4989 1.5011 1.5628 1.5011 1.4988 1.5414 1.0952 1.0975 1.0951 1.0975 1.3394 1.0862 1.3388 1.0859 1.3389 1.0859 1.3393 1.0862 1.4403 1.0854 1.4406 1.0853 1.0853 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 5 1 1 1 4 4 7 1 1 1 4 4 13 2 2 2 3 3 15 1 1 9 1 1 10 2 2 11 2 2 12 5 5 11 6 6 12 7 7 9 8 8 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 6 5 6 6 4 7 8 7 8 8 4 13 14 13 14 14 3 15 16 15 16 16 9 17 17 10 18 18 11 19 19 12 20 20 11 21 21 12 22 22 9 23 23 10 24 24 87.5479 115.2631 115.1584 113.6585 113.1328 110.4594 87.5522 115.1539 115.264 113.1274 113.6691 110.4555 89.4048 116.5814 114.9744 114.6709 112.9861 107.5976 89.4052 116.5854 114.9703 114.6738 112.9913 107.5911 120.4142 119.711 119.8739 120.3043 119.2972 120.3971 120.307 119.2969 120.3949 120.4108 119.7109 119.8774 123.1057 119.8646 117.0065 123.0193 119.9097 117.0654 123.0246 119.903 117.067 123.1106 119.8631 117.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 7 7 7 8 8 8 1 1 4 4 8 8 1 1 4 4 7 7 1 1 1 13 13 13 14 14 14 1 1 17 17 1 1 18 18 2 2 19 19 2 2 20 20 5 5 21 21 6 6 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 4 7 8 4 7 8 4 7 8 4 13 14 4 13 14 4 13 14 9 17 9 17 9 17 10 18 10 18 10 18 3 15 16 3 15 16 3 15 16 11 19 11 19 11 19 12 20 12 20 12 20 2 15 16 2 15 16 2 15 16 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 7 23 7 23 8 24 8 24 18.2426 -96.2294 133.3391 133.325 18.853 -111.5784 -96.234 149.294 18.8625 -18.4889 -135.9772 96.7233 -135.0788 107.4329 -19.8666 97.8973 -19.591 -146.8905 -11.5627 168.7918 87.3597 -92.2859 -144.2338 36.1206 -14.32 166.0958 -112.9035 67.5124 118.4046 -61.1796 -18.4897 -135.9825 96.7277 97.8927 -19.6001 -146.8899 -135.0844 107.4228 -19.867 -14.302 166.0966 -112.8855 67.513 118.4159 -61.1856 -11.5712 168.7949 87.3627 -92.2712 -144.2328 36.1333 18.8466 138.0396 -98.1666 138.0342 -102.7728 21.021 -98.1698 21.0232 144.817 -1.4751 -179.6695 178.1699 -0.0246 1.5127 -179.3731 -178.9078 0.2064 1.4848 -179.3855 -178.9182 0.2116 -1.4572 -179.6563 178.1761 -0.023 7.5146 -171.6383 -174.2429 6.6043 7.4859 -174.267 -171.6518 6.5953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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= 4547 LenP2D= 16588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.76D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00743 0.01369 0.01416 0.01461 0.01660 0.01672 0.01965 0.02108 0.02152 0.02156 0.02440 0.02490 0.02535 0.03128 0.03521 0.03923 0.04826 0.04833 0.05364 0.05473 0.05952 0.07000 0.07306 0.07867 0.09273 0.09783 0.10492 0.13409 0.15238 0.15970 0.15980 0.15993 0.15995 0.16000 0.16028 0.16149 0.18248 0.20464 0.21974 0.22030 0.24246 0.26128 0.26918 0.30741 0.31121 0.31506 0.31621 0.33961 0.34192 0.34225 0.34283 0.35211 0.35254 0.35281 0.35293 0.35345 0.35357 0.35364 0.35687 0.37366 0.37490 0.54308 0.54654 0.55605 0.59508 RFO step: Lambda=-6.95308462D-08. 1 2 0.00060683 0.00000022 0.00000265 0.00000265 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.03741 3.00002 2.86604 2.86715 3.00003 2.86715 2.86604 2.96467 2.08544 2.08562 2.08544 2.08561 2.58045 2.07599 2.58116 2.07791 2.58116 2.07791 2.58045 2.07599 2.78669 2.07269 2.78669 2.07329 2.07329 2.07269 1.54108 2.03404 1.97208 1.99521 1.94940 1.94100 1.54108 1.97208 2.03404 1.94940 1.99521 1.94100 1.56489 2.02706 1.94377 2.03096 1.96639 1.91100 1.56489 2.02705 1.94377 2.03096 1.96639 1.91100 2.11503 2.05814 2.11001 2.14958 2.03056 2.10268 2.14958 2.03056 2.10268 2.11503 2.05814 2.11001 2.11885 2.10106 2.06281 2.12865 2.09148 2.06197 2.12865 2.09148 2.06197 2.11885 2.10106 2.06281 0.26222 -1.70821 2.29491 2.29492 0.32449 -1.95557 -1.70821 2.60454 0.32448 -0.26531 -2.35027 1.72959 -2.33350 1.86472 -0.33860 1.72655 -0.35842 -2.56174 -0.28440 2.86160 1.47681 -1.66038 -2.57894 0.56706 -0.17519 2.99523 -1.88044 1.28999 2.15071 -0.96206 -0.26531 -2.35027 1.72959 1.72655 -0.35841 -2.56174 -2.33350 1.86472 -0.33861 -0.17520 2.99523 -1.88044 1.28998 2.15070 -0.96206 -0.28440 2.86161 1.47681 -1.66037 -2.57894 0.56706 0.26858 2.35011 -1.70549 2.35012 -1.85153 0.37605 -1.70549 0.37605 2.60363 0.06525 -3.10965 -3.08088 0.02741 -0.04135 -3.13209 3.07026 -0.02047 -0.04134 -3.13208 3.07027 -0.02047 0.06525 -3.10964 -3.08088 0.02741 0.11208 -3.07954 -2.99692 0.09465 0.11208 -2.99692 -3.07954 0.09464 0.00006 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00005 0.00001 0.00004 0.00001 0.00004 0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00045 0.00008 0.00003 -0.00015 0.00008 -0.00015 0.00003 -0.00012 0.00011 0.00007 0.00011 0.00007 0.00008 0.00005 0.00005 0.00001 0.00005 0.00001 0.00008 0.00005 -0.00012 0.00004 -0.00012 0.00007 0.00007 0.00004 -0.00011 -0.00008 -0.00004 0.00004 -0.00005 0.00017 -0.00011 -0.00004 -0.00008 -0.00005 0.00004 0.00017 0.00008 0.00002 -0.00005 0.00013 0.00001 -0.00015 0.00008 0.00002 -0.00005 0.00013 0.00001 -0.00015 -0.00003 0.00015 -0.00012 0.00002 0.00009 -0.00011 0.00002 0.00009 -0.00011 -0.00003 0.00015 -0.00012 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00011 0.00022 0.00008 0.00008 0.00019 0.00005 0.00022 0.00034 0.00019 -0.00013 -0.00033 -0.00010 0.00000 -0.00020 0.00003 -0.00023 -0.00043 -0.00020 -0.00013 -0.00005 -0.00028 -0.00020 -0.00017 -0.00009 -0.00007 -0.00024 0.00010 -0.00007 -0.00005 -0.00022 -0.00013 -0.00033 -0.00010 -0.00023 -0.00043 -0.00020 0.00000 -0.00020 0.00003 -0.00007 -0.00024 0.00010 -0.00007 -0.00005 -0.00022 -0.00013 -0.00005 -0.00028 -0.00020 -0.00017 -0.00009 0.00016 0.00026 0.00018 0.00026 0.00037 0.00028 0.00018 0.00028 0.00019 -0.00006 -0.00004 -0.00013 -0.00012 -0.00013 -0.00007 0.00005 0.00011 -0.00013 -0.00007 0.00005 0.00011 -0.00006 -0.00004 -0.00013 -0.00012 0.00022 0.00018 0.00021 0.00016 0.00023 0.00021 0.00017 0.00016 0.00011 -0.00009 -0.00007 -0.00001 -0.00009 -0.00001 -0.00007 -0.00021 -0.00005 -0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00006 0.00002 0.00006 0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00004 -0.00004 -0.00001 -0.00012 0.00002 -0.00013 0.00013 0.00005 0.00002 -0.00011 -0.00013 0.00002 0.00005 0.00013 0.00002 -0.00001 0.00008 -0.00014 0.00011 0.00004 -0.00008 -0.00001 0.00008 -0.00014 0.00012 0.00004 -0.00008 -0.00004 0.00004 0.00000 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00004 0.00004 0.00001 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0.00003 -0.00009 0.00003 0.00003 0.00003 -0.00022 -0.00006 -0.00017 0.00017 -0.00001 0.00020 -0.00022 -0.00017 -0.00006 -0.00001 0.00017 0.00020 0.00006 0.00010 -0.00019 0.00025 0.00005 -0.00022 0.00006 0.00010 -0.00019 0.00025 0.00005 -0.00022 -0.00008 0.00019 -0.00011 0.00004 0.00010 -0.00015 0.00004 0.00010 -0.00015 -0.00008 0.00019 -0.00011 0.00004 -0.00014 0.00009 0.00002 -0.00008 0.00006 0.00002 -0.00008 0.00006 0.00004 -0.00013 0.00009 0.00055 0.00068 0.00061 0.00061 0.00074 0.00067 0.00068 0.00081 0.00074 -0.00058 -0.00093 -0.00054 -0.00045 -0.00079 -0.00040 -0.00087 -0.00121 -0.00082 -0.00047 -0.00064 -0.00068 -0.00085 -0.00037 -0.00054 -0.00056 -0.00045 -0.00022 -0.00011 -0.00061 -0.00050 -0.00058 -0.00093 -0.00054 -0.00087 -0.00122 -0.00082 -0.00045 -0.00080 -0.00040 -0.00056 -0.00045 -0.00022 -0.00011 -0.00061 -0.00050 -0.00047 -0.00064 -0.00068 -0.00085 -0.00037 -0.00054 0.00064 0.00087 0.00081 0.00086 0.00109 0.00103 0.00081 0.00104 0.00098 -0.00004 -0.00031 0.00014 -0.00013 0.00009 0.00010 -0.00002 -0.00001 0.00009 0.00010 -0.00002 -0.00001 -0.00004 -0.00031 0.00014 -0.00013 0.00029 0.00027 0.00055 0.00053 0.00029 0.00055 0.00027 0.00053 3.03796 3.00001 2.86600 2.86699 3.00001 2.86699 2.86600 2.96434 2.08549 2.08567 2.08549 2.08567 2.58056 2.07602 2.58127 2.07794 2.58127 2.07794 2.58056 2.07602 2.78660 2.07272 2.78660 2.07331 2.07331 2.07272 1.54085 2.03399 1.97190 1.99538 1.94940 1.94121 1.54085 1.97191 2.03399 1.94939 1.99538 1.94121 1.56496 2.02716 1.94358 2.03121 1.96643 1.91077 1.56496 2.02716 1.94358 2.03121 1.96643 1.91078 2.11494 2.05833 2.10990 2.14963 2.03066 2.10253 2.14963 2.03066 2.10253 2.11494 2.05833 2.10990 2.11889 2.10092 2.06290 2.12867 2.09140 2.06204 2.12867 2.09140 2.06204 2.11889 2.10092 2.06290 0.26277 -1.70753 2.29553 2.29553 0.32523 -1.95490 -1.70753 2.60535 0.32522 -0.26589 -2.35120 1.72905 -2.33395 1.86393 -0.33900 1.72568 -0.35963 -2.56256 -0.28487 2.86096 1.47613 -1.66123 -2.57931 0.56652 -0.17575 2.99478 -1.88065 1.28988 2.15010 -0.96256 -0.26589 -2.35120 1.72905 1.72568 -0.35963 -2.56256 -2.33395 1.86392 -0.33901 -0.17576 2.99478 -1.88066 1.28987 2.15009 -0.96256 -0.28487 2.86096 1.47613 -1.66123 -2.57932 0.56652 0.26922 2.35098 -1.70468 2.35098 -1.85044 0.37709 -1.70468 0.37709 2.60462 0.06521 -3.10995 -3.08074 0.02728 -0.04126 -3.13198 3.07024 -0.02048 -0.04126 -3.13198 3.07024 -0.02048 0.06522 -3.10995 -3.08074 0.02728 0.11237 -3.07928 -2.99636 0.09518 0.11236 -2.99636 -3.07928 0.09518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.002505 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.321239e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 2 3 5 6 4 7 8 4 13 14 15 16 9 17 10 18 11 19 12 20 11 21 12 22 23 24 1.6073 1.5875 1.5166 1.5172 1.5875 1.5172 1.5166 1.5688 1.1036 1.1037 1.1036 1.1037 1.3655 1.0986 1.3659 1.0996 1.3659 1.0996 1.3655 1.0986 1.4747 1.0968 1.4747 1.0971 1.0971 1.0968 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 5 1 1 1 4 4 7 1 1 1 4 4 13 2 2 2 3 3 15 1 1 9 1 1 10 2 2 11 2 2 12 5 5 11 6 6 12 7 7 9 8 8 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 6 5 6 6 4 7 8 7 8 8 4 13 14 13 14 14 3 15 16 15 16 16 9 17 17 10 18 18 11 19 19 12 20 20 11 21 21 12 22 22 9 23 23 10 24 24 88.2972 116.542 112.9916 114.3171 111.6924 111.2113 88.2972 112.9917 116.5421 111.6924 114.3169 111.2113 89.6619 116.1417 111.3698 116.3654 112.6657 109.4921 89.6618 116.1416 111.3698 116.3654 112.6657 109.4923 121.1822 117.9227 120.8946 123.1621 116.3424 120.4747 123.1621 116.3424 120.4747 121.1821 117.9228 120.8946 121.4014 120.3817 118.1903 121.9627 119.8331 118.1423 121.9626 119.8332 118.1423 121.4014 120.3817 118.1904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 7 7 7 8 8 8 1 1 4 4 8 8 1 1 4 4 7 7 1 1 1 13 13 13 14 14 14 1 1 17 17 1 1 18 18 2 2 19 19 2 2 20 20 5 5 21 21 6 6 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 4 7 8 4 7 8 4 7 8 4 13 14 4 13 14 4 13 14 9 17 9 17 9 17 10 18 10 18 10 18 3 15 16 3 15 16 3 15 16 11 19 11 19 11 19 12 20 12 20 12 20 2 15 16 2 15 16 2 15 16 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 7 23 7 23 8 24 8 15.024 -97.8734 131.4889 131.4891 18.5917 -112.046 -97.8735 149.2291 18.5914 -15.2009 -134.6605 99.0983 -133.6997 106.8407 -19.4005 98.9239 -20.5357 -146.7769 -16.2946 163.9579 84.615 -95.1325 -147.7622 32.4903 -10.0376 171.6143 -107.741 73.9109 123.2264 -55.1217 -15.2009 -134.6605 99.0983 98.924 -20.5356 -146.7769 -133.6998 106.8406 -19.4007 -10.0381 171.614 -107.7415 73.9105 123.2263 -55.1217 -16.2947 163.958 84.615 -95.1324 -147.7625 32.4901 15.3883 134.6517 -97.7172 134.6518 -106.0848 21.5463 -97.7173 21.5461 149.1772 3.7386 -178.1696 -176.5214 1.5704 -2.3691 -179.4553 175.9132 -1.173 -2.3688 -179.4551 175.9134 -1.1729 3.7387 -178.1694 -176.5214 1.5705 6.4216 -176.4448 -171.7107 5.4229 6.4216 -171.7108 -176.4449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:24CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.593361 0.000000 1.562907 2.183663 0.000000 2.183704 1.562840 1.541407 0.000000 1.498861 2.612252 2.563073 3.445671 0.000000 1.501134 2.612634 2.557244 3.071022 2.464330 0.000000 2.612562 1.501125 3.070860 2.557101 2.905308 3.886082 0.000000 2.612213 1.498799 3.445700 2.563120 3.643969 2.905442 2.464215 0.000000 2.464385 2.882941 3.330786 3.909078 1.339391 3.639705 2.443201 3.937442 0.000000 2.464578 2.886402 3.533121 3.505706 3.485095 1.338842 4.221904 2.444778 4.448892 0.000000 2.886329 2.464664 3.505405 3.532935 2.444552 4.221926 1.338914 3.485152 1.440319 4.781481 0.000000 2.882828 2.464254 3.909101 3.330812 3.937439 2.443284 3.639536 1.339349 4.538120 1.440551 4.448898 0.000000 2.274618 3.110465 1.095169 2.232616 3.270432 2.702077 4.147278 4.156658 4.239434 3.713389 4.573065 4.357641 0.000000 2.257319 2.780079 1.097462 2.213945 2.685238 3.469798 3.159543 4.216085 3.155938 4.528838 3.316751 4.845372 1.769340 0.000000 3.110512 2.274566 2.232613 1.095120 4.156613 4.147402 2.701971 3.270414 4.357596 4.573314 3.713198 4.239387 2.906728 2.454599 0.000000 2.780163 2.257249 2.214048 1.097513 4.216161 3.159776 3.469688 2.685312 4.845442 3.317190 4.528739 3.156024 2.454676 3.076301 1.769268 0.000000 2.245080 3.607898 3.185307 4.305447 1.086242 2.699635 3.989956 4.523893 2.103151 3.824798 3.424623 4.571184 3.610659 3.280608 5.067798 4.971298 0.000000 2.242259 3.601587 2.987507 3.841834 2.849892 1.085850 4.808706 3.988573 4.161826 2.107788 4.981565 3.427049 2.797513 3.796122 4.889230 3.884424 2.674251 0.000000 3.601585 2.242297 3.841713 2.987388 3.988491 4.808793 1.085909 2.849842 3.426968 4.981676 2.107879 4.161735 4.889140 3.884194 2.797381 3.796011 5.072626 5.775103 0.000000 3.607807 2.244973 4.305363 3.185221 4.523850 3.990033 2.699528 1.086181 4.571150 3.424818 3.824902 2.103098 5.067725 4.971103 3.610510 3.280513 5.463214 5.072651 2.674185 0.000000 3.457282 3.962267 4.280303 4.969045 2.102371 4.500138 3.383312 4.947653 1.085423 5.333291 2.161592 5.485415 5.117301 3.966031 5.363732 5.917245 2.420929 4.875961 4.265981 5.533095 0.000000 3.458174 3.964145 4.440644 4.468473 4.374063 2.102215 5.299213 3.383099 5.403139 1.085259 5.828169 2.162328 4.427803 5.458434 5.538536 4.118155 4.522511 2.429425 6.037437 4.259499 6.215484 0.000000 3.964163 3.458285 4.468181 4.440425 3.383000 5.299340 2.102283 4.374159 2.162209 5.828273 1.085347 5.403227 5.538295 4.117686 4.427521 5.458302 4.259419 6.037435 2.429426 4.522645 2.429622 6.866222 0.000000 3.962191 3.457178 4.969072 4.280306 4.947722 3.383398 4.500022 2.102340 5.485490 2.161784 5.333401 1.085451 5.363764 5.917185 5.117221 3.966047 5.533195 4.266084 4.875901 2.420902 6.383414 2.429737 6.215686 0.000000 1.5237540 1.0030659 0.9261535 -9.89169 -9.89090 -9.89089 -9.88892 -9.88891 -9.88751 -9.88743 -0.80903 -0.73728 -0.71754 -0.70354 -0.65118 -0.61756 -0.57961 -0.55015 -0.52788 -0.51057 -0.45459 -0.44892 -0.43929 -0.42582 -0.40757 -0.39964 -0.37156 -0.35162 -0.34904 -0.34145 -0.32459 -0.31380 -0.31000 -0.29014 -0.27723 -0.27238 -0.26240 -0.25173 -0.18260 -0.18100 -0.06844 -0.04057 0.04439 0.06762 0.09679 0.09752 0.10330 0.11165 0.12675 0.12842 0.14020 0.14292 0.15137 0.15335 0.17062 0.17998 0.18700 0.19655 0.19664 0.21320 0.23227 0.23458 0.24032 0.24409 0.26625 0.27296 0.27792 0.28443 0.29194 0.30266 0.30595 0.34488 0.34867 0.35190 0.37215 0.37291 0.37503 0.38551 0.38858 0.40933 0.41251 0.41611 0.43244 0.44120 0.44364 0.45024 0.46621 0.48345 0.49687 0.51725 0.52346 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3.640246 3.239536 4.363164 1.098568 2.698751 4.006887 4.565420 2.147553 3.887798 3.481446 4.668335 3.654459 3.296478 5.126479 5.022614 0.000000 2.234204 3.602472 3.009905 3.920848 2.810524 1.099584 4.785256 4.011329 4.158850 2.144331 4.988987 3.484417 2.827158 3.775920 4.974838 3.989928 2.575745 0.000000 3.602472 2.234203 3.920845 3.009900 4.011329 4.785256 1.099584 2.810522 3.484418 4.988986 2.144331 4.158849 4.974834 3.989925 2.827149 3.775915 5.105378 5.753708 0.000000 3.640247 2.251108 4.363162 3.239532 4.565420 4.006887 2.698749 1.098568 4.668332 3.481445 3.887794 2.147554 5.126477 5.022613 3.654452 3.296473 5.478568 5.105378 2.575744 0.000000 3.514652 4.067749 4.337464 5.030533 2.140707 4.593976 3.445332 5.110401 1.096819 5.542079 2.214897 5.738458 5.169457 3.943168 5.386554 5.985176 2.484452 4.872162 4.347949 5.644710 0.000000 3.528891 4.014144 4.462319 4.538160 4.482410 2.135502 5.371603 3.443057 5.588397 1.097136 5.990032 2.214613 4.397596 5.474202 5.616710 4.150559 4.564490 2.469432 6.060779 4.354623 6.419765 0.000000 4.014146 3.528891 4.538164 4.462321 3.443057 5.371604 2.135503 4.482408 2.214614 5.990033 1.097136 5.588398 5.616715 4.150566 4.397596 5.474203 4.354623 6.060781 2.469434 4.564487 2.511938 7.037497 0.000000 4.067752 3.514650 5.030530 4.337457 5.110405 3.445333 4.593975 2.140706 5.738458 2.214897 5.542078 1.096819 5.386552 5.985175 5.169449 3.943158 5.644715 4.347950 4.872161 2.484451 6.665853 2.511940 6.419765 0.000000 1.5154932 0.9612745 0.8790478 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. 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= 4534 LenP2D= 16493. 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 -463.512201422022 -463.587802981634 -0.075601559612 -463.718178888857 -0.130375907223 -463.719700778406 -0.001521889549 -463.721409890206 -0.001709111799 -463.721544499241 -0.000134609036 -463.721558235129 -0.000013735888 -463.721757347379 -0.000199112249 -463.721757378414 -0.000000031035 -463.721757499600 -0.000000121187 -463.721757570111 -0.000000070510 -463.721757580037 -0.000000009927 -463.721757580924 -0.000000000886 -463.721757580946 -0.000000000022 -463.721757580969 -0.000000000024 -463.721757581 15 4.620336602607e+02 -2.431834038802e+03 8.284278647458e+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= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. -5.51244340e-05 -3.36249273e-05 2.58690463e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015880935 0.006482721 0.001610871 -0.015827028 -0.006471439 0.001564650 -0.005265000 0.010105638 0.013263402 0.005192204 -0.010103087 0.013262903 -0.011659120 0.009722795 0.001589703 0.010594054 0.002196810 0.008319476 -0.010514129 -0.002198144 0.008314193 0.011647735 -0.009694954 0.001625026 0.019022824 0.006940069 -0.010645532 -0.020758171 0.004751407 -0.005674075 0.020776556 -0.004985577 -0.005656805 -0.019094305 -0.006783390 -0.010670855 -0.003605092 0.005845081 0.002187564 0.005131852 0.000253779 -0.004027488 0.003631702 -0.005862589 0.002198336 -0.005105312 -0.000236979 -0.004032137 -0.003629965 0.007690789 -0.001308132 0.003110259 0.008477027 0.001370000 -0.003115623 -0.008437130 0.001359912 0.003626517 -0.007730702 -0.001317116 0.005900033 0.004597999 -0.003958523 -0.007079397 0.004391492 -0.002715352 0.007026701 -0.004369868 -0.002702757 -0.005888230 -0.004581748 -0.003957263 0.020776556 0.008215941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.733076892074 -463.733090930436 -0.000014038362 -463.733090336074 0.000000594362 -463.733091160502 -0.000000824428 -463.733091202880 -0.000000042378 -463.733091205253 -0.000000002372 -463.733091205526 -0.000000000273 -463.733091205545 -0.000000000019 -463.733091205549 -0.000000000004 -463.733091206 9 4.612107332911e+02 -2.410365102798e+03 8.181847077440e+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= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.917409 -9.917370 -9.900351 -9.900337 -9.899796 -9.899794 -9.898607 -9.898601 -9.897759 -9.897756 -9.893952 -9.893892 -0.797447 -0.727829 -0.708001 -0.696801 -0.644904 -0.613892 -0.577173 -0.545497 -0.522077 -0.511131 -0.449833 -0.447932 -0.434573 -0.417928 -0.403787 -0.396754 -0.366976 -0.353377 -0.345775 -0.341214 -0.325059 -0.317775 -0.307757 -0.289454 -0.272810 -0.272251 -0.262011 -0.249635 -0.182321 -0.181849 -0.071768 -0.047333 0.032764 0.054872 0.092634 0.094668 0.100672 0.112401 0.119410 0.125746 0.130030 0.139125 0.139419 0.146971 0.169999 0.174829 0.178813 0.190361 0.197427 0.202400 0.227092 0.227871 0.240225 0.242465 0.259970 0.267172 0.273116 0.286119 0.288231 0.299944 0.311460 0.337668 0.342900 0.346673 0.357694 0.362133 0.371985 0.373991 0.384567 0.398885 0.405819 0.409536 0.413178 0.426444 0.429740 0.446049 0.464025 0.466490 0.490662 0.497271 0.505110 0.511298 0.526437 0.529871 0.557331 0.578112 0.595874 0.623143 0.630108 0.644518 0.649728 0.671511 0.690676 0.715476 0.736460 0.738767 0.796532 0.882014 0.898588 0.901029 0.922235 0.928152 0.981107 0.990274 1.005978 1.028854 1.034652 1.118562 1.131343 1.142941 1.143922 1.181307 1.199799 1.232777 1.245916 1.295903 1.352023 1.422019 1.492421 1.524106 22.330213 22.448461 22.536183 22.538979 22.566043 22.631733 22.640177 22.686710 22.698853 22.719459 22.755617 22.774295 15.958639 15.956847 15.954415 15.955932 15.956461 15.956654 15.955201 15.955895 15.955775 15.956090 15.958302 15.956244 1.346534 1.523433 1.504385 1.530906 1.638262 1.487188 1.494285 1.438922 1.248336 1.413086 1.380655 1.001955 1.121507 1.201756 1.015037 1.250149 1.157407 1.293543 1.172848 1.368992 1.193923 1.186374 1.270061 1.277138 1.061527 1.351524 1.194046 1.413522 1.334936 1.256677 1.344028 1.401806 1.487686 1.522078 1.226720 1.199159 1.208784 1.336999 1.258226 1.208034 1.202821 1.145797 1.219970 1.136905 1.138894 1.358436 1.359647 1.410210 1.082373 1.501441 1.161301 1.407879 1.008647 1.250804 1.480114 1.165348 1.130324 1.301182 1.340509 1.225622 1.377141 1.499474 1.894859 1.929003 1.928866 1.942354 1.606891 1.564712 1.565462 1.614328 1.890929 1.645507 1.631660 1.738832 1.759852 1.645319 2.820210 1.849373 2.000338 2.594247 2.541702 1.909619 1.648536 2.223682 2.526157 1.758662 2.398658 1.490540 1.588055 1.697160 1.846518 3.193891 2.006585 1.984662 2.938126 1.994799 2.536931 2.903241 2.760195 2.755975 2.958284 2.851263 3.116497 3.175588 3.152756 3.108951 3.012425 2.632199 2.688124 2.734184 2.569960 2.840692 2.544228 2.711075 2.860622 2.685977 3.077073 2.875966 2.920727 3.213029 57.408806 57.403828 57.387651 57.392103 57.408696 57.398295 57.421680 57.409616 57.395879 57.390435 57.376236 57.395131 4.612107332911D+02 PT771.300S 2017-07-12T15:11:00.000+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 C C C C C C C C C C C C H H H H H H H H H H H H 0.236759 0.236778 -0.544622 -0.544620 -0.294185 -0.337059 -0.337044 -0.294211 -0.240306 -0.229575 -0.229526 -0.240285 0.234805 0.248888 0.234838 0.248852 0.242274 0.242086 0.242046 0.242314 0.220942 0.219995 0.219954 0.220900 0.00000 -9.89979 -9.89861 -9.89860 -9.89776 -9.89776 -9.89395 -9.89389 -0.79745 -0.72783 -0.70800 -0.69680 -0.64490 -0.61389 -0.57717 -0.54550 -0.52208 -0.51113 -0.44983 -0.44793 -0.43457 -0.41793 -0.40379 -0.39675 -0.36698 -0.35338 -0.34578 -0.34121 -0.32506 -0.31778 -0.30776 -0.28945 -0.27281 -0.27225 -0.26201 -0.24963 -0.18232 -0.18185 -0.07177 -0.04733 0.03276 0.05487 0.09263 0.09467 0.10067 0.11240 0.11941 0.12575 0.13003 0.13912 0.13942 0.14697 0.17000 0.17483 0.17881 0.19036 0.19743 0.20240 0.22709 0.22787 0.24022 0.24246 0.25997 0.26717 0.27312 0.28612 0.28823 0.29994 0.31146 0.33767 0.34290 0.34667 0.35769 0.36213 0.37199 0.37399 0.38457 0.39889 0.40582 0.40954 0.41318 0.42644 0.42974 0.44605 0.46403 0.46649 0.49066 0.49727 0.50511 0.51130 0.52644 0.52987 0.55733 0.57811 0.59587 0.62314 0.63011 0.64452 0.64973 0.67151 0.69068 0.71548 0.73646 0.73877 0.79653 0.88201 0.89859 0.90103 0.92223 0.92815 0.98111 0.99027 1.00598 1.02885 1.03465 1.11856 1.13134 1.14294 1.14392 1.18131 1.19980 1.23278 1.24592 1.29590 1.35202 1.42202 1.49242 1.52411 22.33021 22.44846 22.53618 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.17436 0.81387 0.72504 0.59318 0.87866 0.85184 0.85160 0.01010 -0.13347 0.00196 1.17436 0.81387 0.72504 0.59318 0.87866 0.85183 0.85160 0.01011 -0.13344 0.00193 1.17438 0.81413 0.73098 0.64959 0.93274 0.85738 0.83688 0.23530 0.16412 0.12103 1.17438 0.81413 0.73098 0.64959 0.93274 0.85740 0.83685 0.23531 0.16415 0.12101 1.17445 0.81402 0.75593 0.53552 0.87486 0.91524 0.78862 0.06041 0.16538 0.20596 1.17444 0.81405 0.75398 0.52041 0.88562 0.92242 0.77280 0.07592 0.16325 0.22934 1.17444 0.81405 0.75398 0.52040 0.88562 0.92244 0.77279 0.07593 0.16325 0.22934 1.17445 0.81402 0.75593 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 0.5061 0.5061 -66.9011 -65.1123 -73.4602 -0.9631 -0.0003 0.0012 1.5901 3.3789 -4.9690 -0.9631 -0.0003 0.0012 -0.0039 0.0034 0.7723 0.0002 0.0028 -18.7787 -0.0015 -0.0012 -5.6509 -4.1837 -1062.1491 -576.8314 -509.7000 -15.5370 0.0019 -14.9169 -0.0013 0.0077 -0.0082 -281.8258 -264.9810 -188.4394 -0.0020 -0.0019 5.2490 0 -463.7330912 4.307E-9 4.056E-5 1.182235,2.5121008,-3.6943358,-0.7160272,-0.0001951,0.0008997 C01 [X(C12H12)] 0.0000035 -0.0000284 0.1990959 @ 0.000033363 0.000124894 0.000005935 -0.000033657 -0.000124794 0.000006332 -0.000088828 -0.000113018 -0.000021862 0.000088940 0.000113036 -0.000022401 -0.000058668 0.000025958 0.000004246 0.000058597 -0.000019226 0.000029307 -0.000058440 0.000018994 0.000029447 0.000058617 -0.000025836 0.000004124 0.000043464 -0.000054818 0.000013221 -0.000031133 -0.000052258 -0.000027853 0.000031297 0.000052965 -0.000027982 -0.000043399 0.000054234 0.000013199 0.000013766 0.000023206 0.000016424 0.000013720 0.000015990 -0.000001605 -0.000013790 -0.000023321 0.000016517 -0.000013729 -0.000015979 -0.000001540 0.000003878 0.000009389 -0.000008881 -0.000019666 0.000004715 0.000004056 0.000019657 -0.000004689 0.000003986 -0.000003849 -0.000009486 -0.000008907 -0.000011365 0.000022258 -0.000015325 -0.000006490 0.000002963 0.000002390 0.000006399 -0.000003084 0.000002511 0.000011316 -0.000022093 -0.000015340 144.1284 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:24CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000138432 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:24CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20977.inp" -scrdir="/scratch/" chk=000138432-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 000138432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000165 0.000051 0.020921 0.007069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.528909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.2365693613 144 336 144 42 42 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 0 144.1284 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:24CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.607326 0.000000 1.587545 2.225342 0.000000 2.225341 1.587545 1.568835 0.000000 1.516642 2.657503 2.608342 3.495667 0.000000 1.517232 2.605873 2.569610 3.116170 2.503459 0.000000 2.605873 1.517230 3.116170 2.569609 2.912106 3.879738 0.000000 2.657503 1.516640 3.495666 2.608338 3.720446 2.912106 2.503458 0.000000 2.511853 2.976980 3.379322 3.960893 1.365517 3.721300 2.484508 4.085261 0.000000 2.536704 2.920561 3.555354 3.554803 3.604425 1.365891 4.281406 2.477417 4.638669 0.000000 2.920563 2.536703 3.554808 3.555356 2.477419 4.281407 1.365891 3.604422 1.474654 4.937031 0.000000 2.976983 2.511852 3.960891 3.379317 4.085264 2.484509 3.721300 1.365517 4.768966 1.474653 4.638669 0.000000 2.298252 3.147206 1.103567 2.284039 3.311463 2.700765 4.197007 4.192235 4.285967 3.690923 4.627978 4.372244 0.000000 2.239476 2.816186 1.103659 2.239142 2.668534 3.460221 3.196116 4.265752 3.124165 4.548865 3.315387 4.902470 1.802425 0.000000 3.147204 2.298250 2.284039 1.103567 4.192235 4.197007 2.700760 3.311457 4.372244 4.627973 3.690922 4.285960 2.999091 2.512562 0.000000 2.816184 2.239476 2.239142 1.103659 4.265753 3.196115 3.460219 2.668529 4.902471 3.315381 4.548866 3.124156 2.512562 3.115992 1.802426 0.000000 2.251109 3.640246 3.239536 4.363164 1.098568 2.698751 4.006887 4.565419 2.147553 3.887798 3.481446 4.668336 3.654459 3.296478 5.126478 5.022614 0.000000 2.234204 3.602472 3.009905 3.920848 2.810524 1.099584 4.785256 4.011328 4.158850 2.144331 4.988988 3.484418 2.827158 3.775919 4.974837 3.989927 2.575746 0.000000 3.602472 2.234203 3.920845 3.009900 4.011329 4.785256 1.099584 2.810522 3.484418 4.988986 2.144332 4.158850 4.974834 3.989925 2.827148 3.775914 5.105378 5.753708 0.000000 3.640246 2.251107 4.363162 3.239531 4.565419 4.006886 2.698749 1.098568 4.668332 3.481445 3.887794 2.147553 5.126477 5.022612 3.654451 3.296472 5.478567 5.105377 2.575743 0.000000 3.514652 4.067749 4.337463 5.030533 2.140707 4.593976 3.445333 5.110401 1.096819 5.542079 2.214897 5.738458 5.169457 3.943168 5.386553 5.985176 2.484452 4.872162 4.347950 5.644710 0.000000 3.528891 4.014145 4.462320 4.538160 4.482410 2.135503 5.371603 3.443057 5.588398 1.097136 5.990033 2.214614 4.397597 5.474202 5.616710 4.150559 4.564491 2.469432 6.060780 4.354623 6.419765 0.000000 4.014146 3.528890 4.538164 4.462321 3.443057 5.371603 2.135503 4.482407 2.214614 5.990033 1.097136 5.588398 5.616714 4.150566 4.397596 5.474203 4.354623 6.060781 2.469434 4.564486 2.511938 7.037497 0.000000 4.067752 3.514650 5.030530 4.337457 5.110405 3.445334 4.593975 2.140706 5.738458 2.214897 5.542079 1.096819 5.386552 5.985174 5.169448 3.943158 5.644715 4.347949 4.872161 2.484451 6.665853 2.511939 6.419765 0.000000 C12H12 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 0 144.1284 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:24CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5154932 0.9612745 0.8790477 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= 4534 LenP2D= 16493. 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 -463.548078407557 -463.615144121722 -0.067065714165 -463.729647903972 -0.114503782250 -463.729703069688 -0.000055165716 -463.732490154767 -0.002787085079 -463.732880224079 -0.000390069312 -463.732889092788 -0.000008868709 -463.733077430593 -0.000188337805 -463.733077588021 -0.000000157428 -463.733077597304 -0.000000009284 -463.733077626455 -0.000000029151 -463.733077629730 -0.000000003275 -463.733077629824 -0.000000000094 -463.733077629838 -0.000000000015 -463.733077629839 0.000000000000 -463.733077630 15 4.612108123820e+02 -2.410365211901e+03 8.181847525278e+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=56033380. 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= 5.71D-15 1.33D-09 XBig12= 3.35D+02 1.15D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.71D-15 1.33D-09 XBig12= 1.23D+02 2.69D+00. 72 vectors produced by pass 2 Test12= 5.71D-15 1.33D-09 XBig12= 4.75D-01 8.86D-02. 72 vectors produced by pass 3 Test12= 5.71D-15 1.33D-09 XBig12= 1.67D-04 1.58D-03. 43 vectors produced by pass 4 Test12= 5.71D-15 1.33D-09 XBig12= 3.09D-08 2.26D-05. 3 vectors produced by pass 5 Test12= 5.71D-15 1.33D-09 XBig12= 5.80D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 5.71D-15 1.33D-09 XBig12= 1.26D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.320 -1.383 123.032 -0.001 0.005 88.481 240.285 -5.188 278.983 -0.002 0.019 146.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1009.400S 2017-07-12T15:15:43.000+02:00 -9.91741 -9.91737 -9.90035 -9.90034 -9.89980 -9.89979 -9.89861 -9.89860 -9.89776 -9.89775 -9.89395 -9.89389 -0.79745 -0.72783 -0.70800 -0.69680 -0.64490 -0.61389 -0.57717 -0.54550 -0.52208 -0.51113 -0.44983 -0.44793 -0.43457 -0.41793 -0.40379 -0.39675 -0.36698 -0.35338 -0.34577 -0.34121 -0.32506 -0.31777 -0.30776 -0.28945 -0.27281 -0.27225 -0.26201 -0.24963 -0.18232 -0.18185 -0.07177 -0.04733 0.03276 0.05487 0.09264 0.09467 0.10068 0.11240 0.11941 0.12575 0.13003 0.13913 0.13942 0.14697 0.17000 0.17483 0.17881 0.19036 0.19743 0.20240 0.22710 0.22787 0.24023 0.24247 0.25997 0.26718 0.27312 0.28613 0.28823 0.29995 0.31147 0.33767 0.34290 0.34667 0.35770 0.36213 0.37199 0.37400 0.38459 0.39889 0.40582 0.40954 0.41318 0.42644 0.42974 0.44605 0.46403 0.46649 0.49067 0.49728 0.50511 0.51131 0.52644 0.52988 0.55733 0.57811 0.59588 0.62314 0.63011 0.64451 0.64974 0.67151 0.69067 0.71547 0.73646 0.73877 0.79653 0.88201 0.89859 0.90103 0.92224 0.92816 0.98111 0.99028 1.00599 1.02885 1.03465 1.11856 1.13134 1.14295 1.14393 1.18131 1.19980 1.23278 1.24592 1.29590 1.35203 1.42202 1.49242 1.52411 22.33021 22.44846 22.53618 22.53898 22.56605 22.63174 22.64018 22.68671 22.69885 22.71946 22.75562 22.77430 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 C C C C C C C C C C C C H H H H H H H H H H H H 0.232856 0.232857 -0.516493 -0.516493 -0.290401 -0.312257 -0.312256 -0.290401 -0.241692 -0.238929 -0.238931 -0.241693 0.233483 0.241295 0.233483 0.241295 0.232785 0.226190 0.226190 0.232786 0.217703 0.215460 0.215461 0.217704 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.232856 0.232857 -0.041715 -0.041715 -0.057616 -0.086067 -0.086066 -0.057615 -0.023989 -0.023470 -0.023471 -0.023990 0.00000 3.14761187e-06 -3.11365050e-05 1.99081751e-01 1.32320278e+02 -1.38289009e+00 1.23031704e+02 -9.27978140e-04 5.00410340e-03 8.84805852e+01 -17.7131 -3.3741 -2.2721 -0.0006 0.0005 0.0006 81.8576 128.0241 198.8536 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 81.7044 128.0219 198.8393 227.5341 245.4922 374.7248 411.0090 426.8514 445.5792 492.9676 511.2164 556.1116 597.1534 631.2142 640.0008 686.4620 721.6548 738.2081 780.8967 792.6638 824.7605 873.5859 894.5306 945.8043 946.4993 948.6453 957.0516 963.0530 974.4456 974.9002 985.8603 1007.0460 1018.5744 1090.7190 1125.2322 1161.5770 1161.9016 1172.9245 1181.0862 1189.1479 1223.9511 1231.6179 1237.8891 1276.8861 1349.6267 1366.1390 1398.7710 1406.2150 1449.1960 1459.5807 1591.3713 1609.5352 1648.7649 1650.2261 3007.9188 3017.4168 3076.1909 3091.3506 3091.8640 3098.5105 3099.5950 3101.3366 3125.1224 3126.1862 3144.7005 3146.4682 2.5529 4.2908 3.2414 2.1226 2.7952 2.4789 3.1039 2.3437 4.0640 5.0418 3.9985 3.0376 5.1899 3.7506 3.2290 1.4156 1.7007 1.9166 1.3752 1.4963 1.9512 4.2891 1.8010 2.5251 2.2982 2.1701 1.3712 1.5752 1.3141 1.5686 2.0637 4.9937 2.0828 3.2020 1.6971 1.6122 1.6975 1.2276 1.0646 1.5643 1.3950 1.3936 1.2622 1.9941 1.3553 1.5939 1.8405 1.6990 1.0839 1.1126 9.8136 9.0189 6.0981 5.9650 1.0557 1.0618 1.1084 1.0844 1.0856 1.0944 1.0983 1.0857 1.0957 1.0958 1.1000 1.0998 0.0100 0.0414 0.0755 0.0647 0.0993 0.2051 0.3089 0.2516 0.4754 0.7219 0.6157 0.5535 1.0904 0.8804 0.7793 0.3930 0.5218 0.6154 0.4941 0.5539 0.7820 1.9285 0.8491 1.3309 1.2130 1.1506 0.7400 0.8607 0.7352 0.8784 1.1818 2.9838 1.2731 2.2444 1.2660 1.2816 1.3502 0.9950 0.8750 1.3033 1.2313 1.2455 1.1396 1.9156 1.4545 1.7527 2.1217 1.9795 1.3412 1.3965 14.6427 13.7659 9.7669 9.5708 5.6274 5.6962 6.1800 6.1055 6.1144 6.1908 6.2168 6.1527 6.3046 6.3097 6.4089 6.4152 0.4890 0.1746 0.1318 0.0982 0.2903 0.5996 6.3436 14.0177 3.4157 3.2700 0.2587 0.5005 1.4085 16.2782 0.1435 30.3668 122.9788 20.5594 7.0879 0.4106 2.0985 0.7588 0.0206 2.1795 2.8725 0.8072 0.1889 0.1630 0.0769 2.0498 6.5228 10.9319 6.7157 6.6259 0.0592 4.9262 2.3333 1.5596 1.7906 0.4175 12.3146 2.7836 2.3358 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