Gaussian 09 GINC-KIMIK2024 CBGUSER 000263208 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:20,21,15,17,16,18,9,11,10,12,7,8,13,14,5,6,4,19,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s2s13s14;s15s17;s16s18;s7;s8;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25357.inp" -scrdir="/scratch/" chk=000263208.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263208 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 21 3 28 19 37 4 5 6 7 8 9 11 10 12 13 22 14 23 15 24 16 25 17 26 18 27 19 29 19 30 20 31 21 32 20 33 21 34 35 36 1.4525 0.979 1.374 0.9881 1.524 1.527 1.5249 1.3997 1.4077 1.4001 1.405 1.4031 1.401 1.3976 1.0921 1.3903 1.095 1.3992 1.0919 1.3968 1.0889 1.396 1.0905 1.398 1.0936 1.4015 1.0842 1.4062 1.0875 1.397 1.089 1.3992 1.0884 1.3994 1.0887 1.3978 1.0886 1.0885 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 19 1 1 1 4 4 5 3 3 7 3 3 9 3 3 10 4 4 13 4 4 14 5 5 15 6 6 16 5 5 17 6 6 18 7 7 19 8 8 19 9 9 20 10 10 21 11 11 20 12 12 21 2 2 13 15 15 17 16 16 18 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 28 37 4 5 6 5 6 6 7 8 8 9 11 11 10 12 12 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 29 29 19 30 30 20 31 31 21 32 32 20 33 33 21 34 34 13 14 14 17 35 35 18 36 36 110.5213 112.2118 107.9511 106.8664 104.5617 113.4282 109.761 113.6862 121.6769 118.474 119.8143 121.2919 119.3347 119.3082 119.9512 120.289 119.7597 120.6676 120.179 119.153 120.7631 118.9952 120.2416 120.2426 120.3592 119.3974 119.991 120.1993 119.8092 120.3587 120.0686 119.5706 120.0435 119.5499 120.4062 118.2364 120.5222 121.2413 118.1895 121.9971 119.812 120.2403 119.6995 120.0598 120.1902 119.8402 119.9692 120.1003 119.9194 119.9803 120.1631 119.765 120.0719 122.5007 115.1772 122.3221 119.7466 120.1782 120.075 119.8524 120.0352 120.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 28 28 28 37 37 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 22 22 4 4 23 23 5 5 24 24 6 6 25 25 5 5 26 26 6 6 27 27 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 1 1 1 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 5 6 13 14 7 8 7 8 7 8 9 11 9 11 9 11 10 12 10 12 10 12 13 22 13 22 14 23 14 23 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 19 29 19 29 19 30 19 30 20 31 20 31 21 32 21 32 20 33 20 33 21 34 21 34 2 14 2 14 2 13 2 13 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 -73.8474 48.4935 169.3222 0.7521 -179.3178 152.855 -29.2971 34.6403 -147.5118 -93.7408 84.1071 101.9885 -75.0534 -139.1711 43.787 -12.8393 170.1189 171.2033 -8.6998 55.6289 -124.2741 -72.6099 107.4871 178.6772 -1.5858 0.8576 -179.4054 -178.9188 1.059 -1.0296 178.9481 -177.7365 1.9308 -0.6939 178.9734 177.6998 -2.8249 0.5987 -179.9261 -179.9432 -0.2071 -0.0396 179.6965 179.8297 0.0603 -0.0736 -179.843 -0.2797 179.87 179.9806 0.1303 0.6098 -179.8347 -179.3677 0.1878 0.3659 -179.8754 -179.3045 0.4542 0.0884 179.879 -179.6487 0.1419 -0.173 179.8722 -179.6509 0.3943 0.1385 -179.7985 179.9059 -0.0311 179.7837 -0.1414 -0.3671 179.7077 -179.9538 -0.0235 0.4807 -179.5891 0.0658 179.9122 -179.692 0.1544 -0.0238 179.8473 -179.8142 0.057 -0.1616 179.9919 179.7932 -0.0533 -0.0898 -179.9608 179.847 -0.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11334 LenP2D= 37005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.50D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00485 0.00807 0.00909 0.01420 0.01531 0.01708 0.01931 0.02005 0.02006 0.02043 0.02056 0.02078 0.02086 0.02092 0.02097 0.02097 0.02103 0.02108 0.02109 0.02110 0.02112 0.02114 0.02116 0.02118 0.02124 0.02127 0.02133 0.02141 0.02146 0.02164 0.02345 0.05369 0.09514 0.09732 0.14329 0.15509 0.15924 0.15970 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16016 0.16027 0.16077 0.16147 0.18052 0.20573 0.21845 0.22000 0.22010 0.22015 0.22041 0.22302 0.23116 0.23540 0.24150 0.24654 0.25553 0.27073 0.28597 0.29911 0.30943 0.32217 0.33603 0.34370 0.34582 0.34720 0.34856 0.34927 0.34946 0.34971 0.34980 0.35001 0.35014 0.35075 0.35102 0.35363 0.35478 0.41321 0.41628 0.41666 0.41743 0.41880 0.42084 0.44756 0.44946 0.45336 0.45477 0.45599 0.45665 0.45824 0.45883 0.45931 0.46175 0.46644 0.48863 0.49950 0.50432 0.51928 RFO step: Lambda=-1.01793515D-08. 1 2 3 0.00196610 0.00000223 0.00000000 0.00000132 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.82827 1.87426 2.65792 1.86963 2.91881 2.92633 2.91521 2.67511 2.68379 2.67509 2.68825 2.67812 2.67632 2.66942 2.06997 2.65860 2.06809 2.67164 2.06783 2.66876 2.06956 2.66586 2.07402 2.67131 2.06517 2.67295 2.07517 2.67284 2.06746 2.66946 2.07087 2.67277 2.07111 2.67357 2.07092 2.67107 2.07129 2.07065 2.07111 1.87754 1.93442 1.89775 1.86882 1.82912 1.96996 1.92824 1.96238 2.14048 2.07552 2.06538 2.13756 2.07523 2.06703 2.10429 2.10176 2.07646 2.11307 2.09328 2.07680 2.11670 2.07023 2.09626 2.10640 2.08836 2.08842 2.10452 2.09257 2.08601 2.11163 2.08946 2.08191 2.10247 2.07035 2.11028 2.08729 2.09360 2.10229 2.08645 2.12090 2.07583 2.10213 2.08700 2.09406 2.09871 2.08884 2.09560 2.09560 2.09100 2.09658 2.10040 2.08786 2.09492 2.14596 2.03980 2.09742 2.08357 2.10024 2.09938 2.08377 2.09873 2.10067 -1.23119 0.90232 2.98993 0.01269 -3.13010 2.60838 -0.59873 0.53743 -2.66968 -1.67650 1.39958 1.81940 -1.23270 -2.37607 0.85502 -0.18039 3.05070 2.81631 -0.36528 0.77507 -2.40652 -1.44306 1.65853 3.08749 -0.06385 0.01105 -3.14028 -3.09261 0.05024 -0.01370 3.12916 -3.05387 0.08765 -0.00137 3.14015 3.05112 -0.11146 -0.00463 3.11597 3.10214 -0.05398 -0.00003 3.12704 -3.10942 0.04619 -0.00719 -3.13477 -0.00278 3.13731 -3.13472 0.00537 0.00797 -3.13796 -3.13491 0.00235 0.00608 -3.13874 -3.13545 0.00293 0.00466 3.13848 -3.12246 0.01135 0.00595 -3.14122 -3.11474 0.02127 0.00985 -3.13297 3.13710 -0.00571 3.13714 -0.00323 -0.00294 3.13988 -3.13977 0.00067 0.00604 -3.13670 -0.00475 3.13872 3.14007 0.00036 -0.00207 3.13417 -3.13585 0.00038 -0.00121 3.13851 -3.13720 0.00251 -0.00514 -3.14137 3.13768 0.00145 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 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-0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00014 -0.00030 -0.00027 -0.00027 -0.00066 -0.00049 -0.00066 -0.00049 -0.00061 -0.00044 0.00115 0.00090 0.00110 0.00085 0.00125 0.00099 -0.00250 -0.00307 -0.00255 -0.00312 -0.00253 -0.00310 0.00014 0.00024 -0.00002 0.00008 -0.00015 -0.00011 0.00001 0.00005 -0.00020 -0.00020 0.00005 0.00005 0.00020 0.00017 -0.00005 -0.00008 -0.00048 -0.00066 0.00008 -0.00010 0.00046 0.00054 -0.00010 -0.00001 0.00003 0.00002 -0.00007 -0.00008 -0.00001 0.00001 -0.00005 -0.00003 -0.00004 0.00001 -0.00004 0.00001 -0.00002 -0.00006 0.00016 0.00012 0.00004 0.00002 0.00006 0.00005 0.00005 0.00005 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00007 -0.00003 0.00006 0.00001 0.00010 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00008 0.00002 -0.00008 2.82825 1.87425 2.65799 1.86964 2.91875 2.92640 2.91520 2.67509 2.68380 2.67507 2.68827 2.67810 2.67635 2.66944 2.06997 2.65860 2.06809 2.67166 2.06782 2.66879 2.06954 2.66584 2.07403 2.67128 2.06518 2.67293 2.07517 2.67283 2.06745 2.66944 2.07087 2.67275 2.07111 2.67358 2.07092 2.67108 2.07129 2.07064 2.07111 1.87760 1.93439 1.89772 1.86887 1.82907 1.96989 1.92847 1.96225 2.14055 2.07546 2.06539 2.13768 2.07513 2.06702 2.10439 2.10165 2.07645 2.11306 2.09327 2.07681 2.11670 2.07020 2.09628 2.10640 2.08838 2.08841 2.10451 2.09254 2.08604 2.11164 2.08944 2.08192 2.10249 2.07030 2.11031 2.08728 2.09360 2.10230 2.08642 2.12089 2.07587 2.10214 2.08699 2.09406 2.09872 2.08883 2.09560 2.09559 2.09100 2.09658 2.10039 2.08788 2.09492 2.14593 2.03980 2.09745 2.08356 2.10024 2.09938 2.08377 2.09874 2.10066 -1.23126 0.90217 2.98963 0.01241 -3.13037 2.60772 -0.59922 0.53678 -2.67017 -1.67710 1.39914 1.82055 -1.23180 -2.37496 0.85587 -0.17914 3.05169 2.81381 -0.36835 0.77252 -2.40964 -1.44560 1.65543 3.08763 -0.06361 0.01103 -3.14021 -3.09276 0.05014 -0.01369 3.12921 -3.05407 0.08745 -0.00132 3.14020 3.05132 -0.11129 -0.00468 3.11590 3.10166 -0.05464 0.00005 3.12694 -3.10896 0.04674 -0.00729 -3.13478 -0.00275 3.13733 -3.13479 0.00529 0.00796 -3.13795 -3.13496 0.00232 0.00604 -3.13872 -3.13548 0.00294 0.00464 3.13842 -3.12230 0.01148 0.00599 -3.14120 -3.11468 0.02132 0.00989 -3.13292 3.13706 -0.00575 3.13711 -0.00325 -0.00295 3.13986 -3.13976 0.00068 0.00603 -3.13671 -0.00473 3.13870 3.14004 0.00029 -0.00210 3.13423 -3.13585 0.00048 -0.00123 3.13853 -3.13721 0.00254 -0.00512 -3.14145 3.13770 0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.009844 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.533068e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 21 3 28 19 37 4 5 6 7 8 9 11 10 12 13 22 14 23 15 24 16 25 17 26 18 27 19 29 19 30 20 31 21 32 20 33 21 34 35 36 1.4967 0.9918 1.4065 0.9894 1.5446 1.5485 1.5427 1.4156 1.4202 1.4156 1.4226 1.4172 1.4162 1.4126 1.0954 1.4069 1.0944 1.4138 1.0942 1.4122 1.0952 1.4107 1.0975 1.4136 1.0928 1.4145 1.0981 1.4144 1.0941 1.4126 1.0959 1.4144 1.096 1.4148 1.0959 1.4135 1.0961 1.0957 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 19 1 1 1 4 4 5 3 3 7 3 3 9 3 3 10 4 4 13 4 4 14 5 5 15 6 6 16 5 5 17 6 6 18 7 7 19 8 8 19 9 9 20 10 10 21 11 11 20 12 12 21 2 2 13 15 15 17 16 16 18 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 28 37 4 5 6 5 6 6 7 8 8 9 11 11 10 12 12 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 29 29 19 30 30 20 31 31 21 32 32 20 33 33 21 34 34 13 14 14 17 35 35 18 36 36 107.5752 110.8343 108.7333 107.0754 104.8007 112.8704 110.4802 112.4362 122.6407 118.9186 118.3377 122.4734 118.902 118.4319 120.5669 120.4218 118.9724 121.0699 119.936 118.9918 121.2778 118.6152 120.1069 120.6879 119.6544 119.6577 120.5799 119.8955 119.5195 120.9873 119.7172 119.2847 120.4627 118.6223 120.91 119.5928 119.9547 120.4525 119.5446 121.5188 118.9362 120.4431 119.576 119.9806 120.2473 119.6819 120.0692 120.0688 119.8052 120.1252 120.3443 119.6258 120.0298 122.9547 116.8722 120.1731 119.3795 120.3349 120.2855 119.3911 120.2487 120.3595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 28 28 28 37 37 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 22 22 4 4 23 23 5 5 24 24 6 6 25 25 5 5 26 26 6 6 27 27 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 1 1 1 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 5 6 13 14 7 8 7 8 7 8 9 11 9 11 9 11 10 12 10 12 10 12 13 22 13 22 14 23 14 23 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 19 29 19 29 19 30 19 30 20 31 20 31 21 32 21 32 20 33 20 33 21 34 21 34 2 14 2 14 2 13 2 13 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 -70.5422 51.6989 171.3104 0.7268 -179.3413 149.4491 -34.3047 30.7927 -152.9611 -96.0562 80.19 104.244 -70.6285 -136.1386 48.9889 -10.3355 174.792 161.3627 -20.9291 44.4081 -137.8836 -82.6814 95.0268 176.9001 -3.6581 0.6331 -179.9251 -177.1937 2.8788 -0.7849 179.2877 -174.974 5.022 -0.0786 179.9175 174.8164 -6.3864 -0.265 178.5322 177.7394 -3.0927 -0.0017 179.1662 -178.1564 2.6466 -0.412 -179.609 -0.1591 179.7545 -179.606 0.3075 0.4566 -179.7918 -179.617 0.1346 0.3482 -179.8363 -179.6479 0.1677 0.267 179.8215 -178.9039 0.6505 0.3409 -179.9787 -178.4615 1.2189 0.5641 -179.5057 179.7426 -0.3272 179.7447 -0.1849 -0.1684 179.9019 -179.8957 0.0382 0.3463 -179.7199 -0.2722 179.8355 179.913 0.0207 -0.1185 179.5745 -179.6712 0.0218 -0.0691 179.8233 -179.7484 0.1439 -0.2945 -179.9871 179.7756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 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6.664988 3.917733 5.913863 6.263893 6.309623 1.095984 7.581505 3.437029 6.412795 7.432115 2.180596 5.153882 5.817698 4.388626 2.494592 7.107590 5.010440 6.672474 6.380698 6.952971 6.496457 0.000000 5.083214 7.890913 4.732274 5.075127 3.454751 6.011231 4.881011 6.164144 3.918936 6.671701 2.174382 6.819883 5.817327 6.932511 3.436745 7.937836 1.095884 8.066877 6.778089 2.181494 8.568585 4.326780 6.621697 5.013163 6.404837 2.492369 6.652564 4.459965 6.039971 7.863029 4.345927 8.580989 0.000000 4.701817 9.419472 4.742772 5.844982 5.507451 3.445492 6.882630 6.122184 5.236503 3.915530 6.848458 2.175200 7.981979 7.329335 6.388634 3.437000 7.764236 1.096079 8.176419 7.570197 2.179438 7.028295 5.608466 4.358548 5.010550 7.334588 2.516860 5.640303 8.841746 7.791100 6.530367 4.346539 8.792304 0.000000 6.024361 9.622552 5.492437 6.285493 3.947732 6.283274 6.118287 7.581068 3.446799 6.788039 3.442022 6.877904 7.272105 8.543656 2.181659 7.766987 2.183091 7.851850 8.405805 1.095738 8.259892 5.289254 7.964289 4.345408 6.676208 4.342285 6.816719 5.713509 7.438103 9.549297 2.513635 8.344700 2.517401 8.484110 0.000000 6.051223 9.190967 5.483818 6.215178 6.213414 3.941680 6.864406 6.599996 5.827045 3.444666 7.626995 3.446833 7.776392 7.541673 6.968105 2.182520 8.532000 2.182891 8.083190 8.249283 1.095984 6.913781 6.413369 4.819466 4.343854 8.145331 4.356879 7.015412 8.444226 8.068508 6.999212 2.515616 9.598444 2.515941 9.146922 0.000000 7.016458 0.989365 6.251487 4.720013 6.898018 6.914217 3.942107 4.419763 8.016247 6.602714 6.764309 8.169099 2.541426 3.244837 8.879610 7.624008 7.770361 9.011941 1.986700 8.777887 8.777092 4.657144 5.379729 8.378812 5.761448 6.081673 8.607416 6.986765 2.386326 3.568547 9.795890 7.677491 7.939572 10.003334 9.628859 9.621647 0.000000 0.3611601 0.2665370 0.1823630 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11298 LenP2D= 36715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.92D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.553638821374 -882.666562860406 -0.112924039032 -882.862151152026 -0.195588291620 -882.873581283783 -0.011430131757 -882.881310482227 -0.007729198444 -882.882402283210 -0.001091800983 -882.882436722478 -0.000034439268 -882.882446852289 -0.000010129811 -882.882361680700 0.000085171589 -882.882362061693 -0.000000380993 -882.882362033919 0.000000027773 -882.882362277138 -0.000000243219 -882.882362286907 -0.000000009769 -882.882362287069 -0.000000000162 -882.882362287241 -0.000000000172 -882.882362287285 -0.000000000044 -882.882362287 16 8.793361462766e+02 -5.202023898991e+03 1.867003559337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16043487e-01 7.96557062e-01 8.53999612e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003596018 -0.005969221 -0.024314441 0.025817980 0.000048694 0.009278548 0.000520973 0.000376841 0.000558935 -0.005492631 0.001376577 -0.000673999 0.003061121 -0.009770288 0.004636611 0.002846433 0.005867643 0.000156155 -0.005313702 0.002145799 0.006637616 -0.003166493 -0.003989502 -0.009927787 -0.006824355 -0.006509940 0.000281956 0.001646071 0.002659580 0.004392989 0.006169248 0.002616423 -0.002790541 -0.000948856 0.003331767 -0.011385174 -0.001212326 -0.001393177 -0.002360336 0.000159529 -0.000113099 0.001258695 -0.008992238 -0.002657453 0.001470826 -0.000072051 -0.002477697 0.009327638 0.003558257 0.009254790 -0.001058079 -0.003226136 -0.005290513 -0.005808895 0.000582403 -0.001095100 -0.003163126 -0.005766277 0.008868185 0.003406927 -0.004553798 -0.010132529 0.001289825 -0.001703729 0.001481029 0.000670799 -0.000513843 0.000705788 0.000902829 0.000674585 -0.001657207 0.000274137 0.001790439 0.001936779 0.003215651 0.004332768 0.000358750 -0.000037965 0.000629204 0.000709504 0.001892082 0.002449392 0.009428974 -0.000392920 0.002748269 0.002781733 0.008023453 0.003748283 -0.001022216 -0.001042159 -0.004426860 -0.000539970 0.001213346 -0.000173552 -0.001932450 0.004848203 0.001902497 0.004494004 0.000047668 -0.001919756 -0.002759242 -0.003811542 -0.002791159 0.003862483 0.001713958 -0.002080161 -0.005045231 0.000986983 0.000136487 0.000049491 0.000281135 0.025817980 0.005310760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.890660477974 -882.890746712283 -0.000086234309 -882.890745997855 0.000000714428 -882.890803671588 -0.000057673733 -882.890803648199 0.000000023389 -882.890803979961 -0.000000331762 -882.890804176341 -0.000000196380 -882.890804190642 -0.000000014301 -882.890804191086 -0.000000000444 -882.890804191156 -0.000000000070 -882.890804191173 -0.000000000017 -882.890804191 11 8.783450216209e+02 -5.160042755394e+03 1.846558513092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794968 -18.761615 -9.975974 -9.970350 -9.920090 -9.912128 -9.912043 -9.911172 -9.911065 -9.911005 -9.910835 -9.910359 -9.909878 -9.906062 -9.904617 -9.904114 -9.902130 -9.901748 -9.900700 -9.899695 -9.894833 -0.972230 -0.930829 -0.787178 -0.776563 -0.770306 -0.716803 -0.682589 -0.679521 -0.675661 -0.669476 -0.666946 -0.609184 -0.568167 -0.552269 -0.548849 -0.541777 -0.534815 -0.510102 -0.494268 -0.476380 -0.457761 -0.452402 -0.424982 -0.417965 -0.412324 -0.400039 -0.395947 -0.390482 -0.385321 -0.378238 -0.377230 -0.371291 -0.366323 -0.356173 -0.344715 -0.335284 -0.325793 -0.318575 -0.312687 -0.307762 -0.303813 -0.297967 -0.294436 -0.285525 -0.278691 -0.238833 -0.232591 -0.229614 -0.219683 -0.218315 -0.216685 -0.195811 -0.051871 -0.046193 -0.040518 -0.035851 -0.029406 -0.026298 0.029874 0.055790 0.077854 0.087686 0.091965 0.094330 0.101635 0.102003 0.127493 0.132367 0.134381 0.135225 0.142221 0.146613 0.149347 0.150945 0.158081 0.167063 0.168828 0.175231 0.178397 0.186299 0.194662 0.208489 0.210000 0.215328 0.228875 0.241389 0.243775 0.249241 0.260357 0.265086 0.268313 0.271780 0.279346 0.282835 0.284732 0.300601 0.307145 0.309439 0.320820 0.322099 0.331123 0.336938 0.340068 0.343619 0.350007 0.357312 0.359546 0.363973 0.366291 0.368520 0.376760 0.380669 0.385283 0.391904 0.397227 0.404301 0.406669 0.407676 0.417903 0.424303 0.426821 0.432922 0.438218 0.440795 0.449728 0.454276 0.465195 0.472057 0.483509 0.492252 0.499931 0.502989 0.512243 0.522895 0.528860 0.545031 0.553534 0.565441 0.571308 0.594391 0.597277 0.615095 0.618547 0.625673 0.634395 0.638455 0.646664 0.654478 0.661525 0.672803 0.681391 0.692138 0.702922 0.711626 0.722535 0.739742 0.757438 0.771454 0.779142 0.809070 0.846628 0.871827 0.878899 0.884974 0.902345 0.907629 0.920310 0.932566 0.937223 0.941477 0.950579 0.974123 0.995165 1.008267 1.022531 1.034025 1.049544 1.057213 1.065034 1.073235 1.086823 1.111400 1.130301 1.150276 1.175863 1.197070 1.201842 1.240465 1.263801 1.291268 1.322561 1.361033 1.372102 1.404850 1.431907 1.488081 1.508393 1.531119 1.723394 1.808613 22.269953 22.370544 22.391565 22.543004 22.551894 22.564274 22.568000 22.577684 22.584075 22.647001 22.650922 22.684193 22.686113 22.693644 22.712198 22.755425 22.778377 22.780427 22.796496 41.517526 41.576887 29.116939 29.117140 15.958719 15.957293 15.954263 15.954626 15.955479 15.955891 15.953468 15.953952 15.954328 15.954515 15.955674 15.954050 15.954332 15.954595 15.955627 15.956086 15.955861 15.954109 15.954312 2.582978 2.464004 1.550775 1.521489 1.501269 1.642802 1.587353 1.617343 1.672835 1.653214 1.658485 1.710094 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229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13238 0.85936 0.94533 0.93504 1.33356 1.09069 1.00273 0.51513 0.32427 0.31880 1.13231 0.85944 0.94886 0.89918 1.07992 1.28310 1.09027 0.34785 0.49812 0.29310 1.17447 0.81356 0.72834 0.70905 0.89842 0.90400 0.70984 0.06891 0.07456 0.01595 1.17436 0.81388 0.74519 0.45012 0.88321 0.81812 0.89361 -0.12346 0.12633 -0.13097 1.17441 0.81385 0.75266 0.42011 0.89998 0.89342 0.78573 -0.17069 -0.13186 0.19549 1.17439 0.81380 0.75095 0.44939 0.81268 0.86186 0.90985 0.13602 -0.09172 -0.13370 1.17438 0.81398 0.75023 0.55777 0.92336 0.79498 0.89775 0.10147 0.21655 0.14654 1.17439 0.81401 0.75184 0.55754 0.90885 0.77729 0.92364 0.02045 0.20841 0.23102 1.17438 0.81397 0.75350 0.57458 0.89783 0.95030 0.76642 0.09036 0.15188 0.20359 1.17437 0.81397 0.75161 0.54782 0.81883 0.88858 0.90998 0.20856 0.06248 0.18241 1.17437 0.81399 0.74982 0.54640 0.92544 0.91472 0.77767 0.20327 0.01866 0.26001 1.17438 0.81401 0.75244 0.55737 0.79232 0.88934 0.93161 0.16816 0.06857 0.23296 1.17432 0.81414 0.74233 0.54440 0.90698 0.82763 0.90240 0.07013 0.25094 0.17427 1.17434 0.81410 0.74804 0.55389 0.93650 0.81081 0.88265 0.11654 0.22757 0.08237 1.17441 0.81411 0.75470 0.53525 0.92145 0.91341 0.76982 0.16278 -0.04020 0.24013 1.17441 0.81412 0.75387 0.53208 0.80456 0.88535 0.91557 0.16668 0.07344 0.12617 1.17441 0.81412 0.75377 0.53810 0.90032 0.93573 0.76974 -0.00132 0.15226 0.21864 1.17441 0.81413 0.75381 0.53239 0.80952 0.88620 0.90839 0.21883 0.06479 0.06791 1.17448 0.81403 0.77625 0.32852 0.77161 0.83298 0.91752 -0.00342 0.14657 -0.03828 1.17442 0.81415 0.75538 0.54018 0.90387 0.92776 0.77006 0.05655 0.07302 0.22586 1.17442 0.81416 0.75477 0.54016 0.80668 0.89989 0.89550 0.19323 0.16087 0.00128 0.51502 0.21898 0.51178 0.20930 0.51362 0.22604 0.51684 0.23283 0.51560 0.22464 0.51123 0.20268 0.48644 0.16614 0.51350 0.26628 0.51126 0.23834 0.51592 0.25644 0.51632 0.26000 0.51624 0.25474 0.51627 0.25882 0.51578 0.25378 0.51609 0.25834 0.48506 0.16166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.457288 -0.432150 -0.097112 0.349598 0.366905 0.316478 -0.377012 -0.367449 -0.376814 -0.358599 -0.384347 -0.381158 -0.407538 -0.346811 -0.245866 -0.246255 -0.255777 -0.230368 0.279752 -0.241251 -0.240957 0.266000 0.278912 0.260342 0.250334 0.259761 0.286088 0.347413 0.220225 0.250409 0.227642 0.223678 0.229018 0.224915 0.230444 0.225564 0.353275 0.00000 -1.93184017e-01 7.91265734e-01 9.08272303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4910 2.0112 2.3086 3.1009 -119.8738 -112.3885 -113.7538 5.4309 5.4604 1.1849 -4.5351 2.9502 1.5849 5.4309 5.4604 1.1849 -36.4993 19.0854 11.8589 -31.7163 19.7555 38.4728 42.7194 0.3250 2.1385 3.0168 -4323.7682 -2908.4339 -849.0980 49.5301 -85.8379 67.5077 -158.1578 -118.8645 -149.7340 -1156.2346 -665.4371 -663.7499 82.7077 -94.7371 68.2220 0 -882.8908042 5.318E-9 8.565E-6 -3.3717482,2.1934129,1.1783354,4.0377683,4.0596733,0.880968 C01 [X(C19H16O2)] -0.193184 0.7912657 0.9082723 @ 0.000012652 0.000013102 0.000015772 0.000033155 -0.000009918 0.000004920 0.000019050 0.000000099 -0.000015509 -0.000009375 -0.000004513 0.000001135 -0.000014828 -0.000001133 0.000007720 0.000005510 -0.000004500 -0.000015051 -0.000001439 0.000000562 -0.000008508 -0.000004370 -0.000001554 -0.000003322 0.000001884 -0.000000159 -0.000000123 -0.000007428 0.000006610 0.000010505 0.000006277 0.000007555 0.000000324 -0.000013260 -0.000004685 0.000001610 0.000017167 -0.000003688 0.000007086 0.000019466 -0.000000523 0.000005839 0.000002561 0.000004484 -0.000000619 -0.000007736 0.000003186 0.000000976 -0.000000530 -0.000001167 0.000000839 -0.000005569 -0.000000053 0.000007525 -0.000048138 -0.000001682 -0.000022867 0.000004623 0.000000363 0.000006017 0.000004730 -0.000002730 -0.000003639 -0.000000202 -0.000001109 -0.000000227 -0.000004418 0.000000154 -0.000000734 0.000001550 0.000001824 0.000000332 0.000004951 -0.000002398 -0.000007030 -0.000000253 -0.000004485 -0.000001416 -0.000001160 0.000005819 0.000007159 -0.000008837 -0.000005419 0.000001354 0.000001085 -0.000003116 -0.000005361 -0.000006310 -0.000002507 -0.000004194 0.000002440 0.000003574 0.000003674 -0.000000608 0.000000265 -0.000000609 0.000002113 0.000000009 0.000001850 -0.000003495 0.000001343 0.000001201 0.000003098 0.000001439 0.000001746 -0.000005620 0.000003441 0.000001634 0.000001265 0.000001509 -0.000000008 260.20209999999986 AuxInfo=1/0/N:20,21,15,17,16,18,9,11,10,12,7,8,13,14,5,6,4,19,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s2s13s14;s15s17;s16s18;s7;s8;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000263208 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:20,21,15,17,16,18,9,11,10,12,7,8,13,14,5,6,4,19,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s2s13s14;s15s17;s16s18;s7;s8;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26123.inp" -scrdir="/scratch/" chk=000263208-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 000263208 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000043 0.053386 0.015635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.581009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.2483501241 242 568 242 73 73 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:20,21,15,17,16,18,9,11,10,12,7,8,13,14,5,6,4,19,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s2s13s14;s15s17;s16s18;s7;s8;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408799 0.000000 1.496658 5.788836 0.000000 2.471951 4.246931 1.544569 0.000000 2.449295 6.609076 1.548548 2.577374 0.000000 2.408197 6.441886 1.542662 2.536309 2.569293 0.000000 3.757287 3.752206 2.597751 1.415609 3.000405 3.461678 0.000000 2.828126 3.697590 2.554242 1.420198 3.842862 3.271164 2.435055 0.000000 3.444666 7.793265 2.599201 3.789998 1.415596 2.916092 4.077683 5.072401 0.000000 3.732135 6.253009 2.571357 2.986846 3.352647 1.417199 3.439735 3.753709 3.486580 0.000000 3.094259 6.547630 2.559507 3.048824 1.422564 3.885979 3.179968 4.218640 2.438272 4.631023 0.000000 2.695365 7.613247 2.568689 3.748057 3.460292 1.416249 4.827875 4.203456 3.529793 2.441035 4.775300 0.000000 4.887966 2.478591 3.894251 2.462392 4.393787 4.660819 1.412595 2.819063 5.476242 4.460535 4.386278 6.004267 0.000000 4.206858 2.403585 3.862198 2.463931 5.007575 4.518018 2.822957 1.406870 6.253857 4.707977 5.190316 5.508456 2.452006 0.000000 4.602761 8.756869 3.893796 4.958477 2.458753 4.328941 5.025202 6.283113 1.413771 4.804713 2.814654 4.856282 6.360044 7.397199 0.000000 4.841511 7.279550 3.872655 4.350611 4.599750 2.457500 4.784012 4.934342 4.440165 1.412246 5.943594 2.821773 5.679160 5.807016 5.674126 0.000000 4.344321 7.670718 3.867869 4.418863 2.465810 5.034479 4.332002 5.615880 2.823079 5.692489 1.410711 5.824259 5.452868 6.522604 2.440921 6.916746 0.000000 4.095162 8.473263 3.871186 4.903270 4.681917 2.456412 5.861761 5.281069 4.479431 2.819479 6.059701 1.413596 6.956305 6.469016 5.724101 2.441434 7.029922 0.000000 5.064045 1.406511 4.384619 2.841729 5.227189 5.090835 2.443265 2.437673 6.420131 5.005281 5.256731 6.288033 1.414463 1.414405 7.427973 6.137028 6.450378 7.218586 0.000000 4.975703 8.710946 4.397055 5.220843 2.851997 5.218542 5.139366 6.518361 2.453171 5.769701 2.447808 5.863485 6.358603 7.520694 1.412619 6.807363 1.414794 6.892725 7.449566 0.000000 4.993130 8.332817 4.387855 5.154141 5.155429 2.845704 5.851266 5.596556 4.872449 2.450968 6.562406 2.452545 6.825874 6.606318 6.092485 1.414372 7.514159 1.413468 7.161044 7.318068 0.000000 4.136622 4.639641 2.818226 2.179781 2.668690 3.620043 1.095383 3.433235 3.504620 3.493045 2.812632 5.001108 2.166847 3.918270 4.265274 4.805028 3.723224 5.992792 3.430434 4.365818 5.918879 0.000000 2.464068 4.574769 2.720125 2.168728 4.149635 3.259665 3.422592 1.094386 5.315504 4.003638 4.633685 3.837140 3.913400 2.172923 6.577652 5.044551 6.038153 4.908965 3.432225 6.890135 5.435857 4.333384 0.000000 3.672148 8.118490 2.812686 4.089731 2.175797 2.511836 4.490397 5.278678 1.094248 2.941045 3.433353 2.909308 5.871876 6.495547 2.174191 3.626655 3.917292 3.606771 6.743995 3.440579 3.922613 4.002115 5.427652 0.000000 4.143051 5.531857 2.774219 2.711333 3.389117 2.180593 2.719006 3.604230 3.674897 1.095162 4.465036 3.436070 3.620391 4.329708 4.878468 2.172081 5.501952 3.914514 4.333583 5.680508 3.439185 2.708467 4.141034 3.369882 0.000000 3.078121 5.820248 2.747653 2.764324 2.185447 4.249466 2.905110 3.699545 3.435608 5.012950 1.097524 5.191060 3.893353 4.517776 3.911932 6.394297 2.170105 6.536633 4.595590 3.437356 7.056612 2.846841 4.168474 4.345240 4.764150 0.000000 2.281155 7.995024 2.746572 4.038752 3.552037 2.164001 5.253560 4.384127 3.726722 3.425379 4.702819 1.092842 6.450635 5.756140 4.948603 3.914520 5.718017 2.186252 6.658794 5.826841 3.447556 5.467640 3.837730 3.303994 4.331434 5.067596 0.000000 0.991813 6.406964 2.029810 2.714109 2.533094 3.271645 3.843704 3.071733 3.681379 4.524902 2.687072 3.651652 4.910621 4.324480 4.627788 5.722037 3.880634 5.059709 5.102702 4.715375 5.948908 4.197435 2.827473 4.159522 4.779695 2.470493 3.162084 0.000000 5.861697 2.746083 4.775252 3.453522 5.033163 5.502869 2.179545 3.917186 5.990990 5.140186 4.905752 6.889855 1.098134 3.449503 6.712790 6.291939 5.769331 7.786343 2.186566 6.623320 7.536006 2.491839 5.011503 6.426077 4.173856 4.473164 7.388624 5.840484 0.000000 4.850682 2.596561 4.741043 3.461894 5.975164 5.299769 3.916854 2.187587 7.227945 5.525734 6.151623 6.126548 3.435248 1.094052 8.400161 6.503599 7.493135 7.016240 2.166771 8.523710 7.191801 5.012093 2.527816 7.427035 5.240805 5.423415 6.306875 4.966263 4.342864 0.000000 5.473368 9.699029 4.770861 5.897626 3.446411 4.938013 5.949280 7.221503 2.174636 5.285661 3.910491 5.301835 7.276616 8.352235 1.095857 5.930785 3.436098 5.952341 8.374261 2.177961 6.244619 5.142978 7.481899 2.496117 5.433410 5.007752 5.444656 5.586501 7.581572 9.355194 0.000000 5.829004 7.431794 4.744653 5.005260 5.382978 3.446657 5.190290 5.582499 5.177273 2.174515 6.664989 3.917733 5.913863 6.263893 6.309623 1.095984 7.581505 3.437030 6.412795 7.432115 2.180596 5.153882 5.817697 4.388627 2.494592 7.107590 5.010440 6.672474 6.380698 6.952970 6.496457 0.000000 5.083215 7.890912 4.732274 5.075127 3.454752 6.011230 4.881011 6.164143 3.918936 6.671701 2.174381 6.819883 5.817327 6.932511 3.436745 7.937835 1.095884 8.066878 6.778089 2.181494 8.568585 4.326781 6.621697 5.013163 6.404837 2.492368 6.652564 4.459965 6.039971 7.863028 4.345927 8.580989 0.000000 4.701817 9.419473 4.742772 5.844982 5.507451 3.445493 6.882631 6.122184 5.236503 3.915530 6.848458 2.175200 7.981979 7.329335 6.388634 3.437000 7.764236 1.096078 8.176419 7.570197 2.179438 7.028295 5.608466 4.358547 5.010550 7.334588 2.516860 5.640303 8.841746 7.791099 6.530366 4.346539 8.792304 0.000000 6.024361 9.622552 5.492438 6.285494 3.947733 6.283274 6.118287 7.581067 3.446799 6.788038 3.442022 6.877904 7.272106 8.543657 2.181659 7.766987 2.183091 7.851850 8.405806 1.095738 8.259893 5.289255 7.964290 4.345408 6.676208 4.342285 6.816719 5.713510 7.438104 9.549297 2.513635 8.344701 2.517401 8.484110 0.000000 6.051223 9.190967 5.483817 6.215178 6.213414 3.941679 6.864406 6.599995 5.827045 3.444665 7.626995 3.446832 7.776392 7.541673 6.968104 2.182520 8.531999 2.182891 8.083190 8.249283 1.095983 6.913780 6.413368 4.819465 4.343854 8.145330 4.356879 7.015412 8.444225 8.068507 6.999212 2.515616 9.598444 2.515941 9.146922 0.000000 7.016459 0.989364 6.251487 4.720013 6.898018 6.914217 3.942107 4.419763 8.016248 6.602714 6.764310 8.169100 2.541426 3.244836 8.879611 7.624008 7.770361 9.011942 1.986700 8.777888 8.777092 4.657144 5.379729 8.378812 5.761448 6.081674 8.607416 6.986765 2.386326 3.568547 9.795891 7.677492 7.939572 10.003334 9.628860 9.621647 0.000000 C19H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:20,21,15,17,16,18,9,11,10,12,7,8,13,14,5,6,4,19,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s2s13s14;s15s17;s16s18;s7;s8;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3611601 0.2665370 0.1823630 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= 12561 NPrTT= 64750 LenC2= 11298 LenP2D= 36715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.92D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.581783040006 -882.679204802304 -0.097421762298 -882.863846545959 -0.184641743655 -882.878889761819 -0.015043215859 -882.888728304729 -0.009838542911 -882.890650372563 -0.001922067834 -882.890724305993 -0.000073933430 -882.890735315437 -0.000011009443 -882.890774744451 -0.000039429015 -882.890774926507 -0.000000182056 -882.890775097644 -0.000000171136 -882.890775262506 -0.000000164862 -882.890775276101 -0.000000013595 -882.890775276398 -0.000000000297 -882.890775276514 -0.000000000116 -882.890775276499 0.000000000015 -882.890775276 16 8.783452649409e+02 -5.160042929171e+03 1.846558538829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468176. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.36D+02 9.49D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 8.71D+01 1.05D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.67D-01 6.01D-02. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.58D-04 7.75D-04. 88 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 4.27D-08 1.90D-05. 14 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 4.31D-12 3.24D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.62D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 549 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.952 -10.036 215.472 0.820 7.831 160.853 424.295 -31.034 382.691 -1.272 28.158 344.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3674S Tue Mar 6 20:33:36 2018 -18.79496 -18.76161 -9.97598 -9.97035 -9.92009 -9.91213 -9.91204 -9.91117 -9.91106 -9.91101 -9.91083 -9.91035 -9.90987 -9.90606 -9.90461 -9.90411 -9.90213 -9.90175 -9.90070 -9.89970 -9.89484 -0.97223 -0.93083 -0.78717 -0.77656 -0.77030 -0.71680 -0.68259 -0.67952 -0.67566 -0.66948 -0.66695 -0.60918 -0.56816 -0.55227 -0.54885 -0.54178 -0.53482 -0.51010 -0.49426 -0.47637 -0.45775 -0.45239 -0.42498 -0.41796 -0.41232 -0.40004 -0.39595 -0.39048 -0.38532 -0.37824 -0.37723 -0.37129 -0.36633 -0.35617 -0.34471 -0.33528 -0.32579 -0.31858 -0.31268 -0.30776 -0.30381 -0.29797 -0.29444 -0.28552 -0.27869 -0.23883 -0.23259 -0.22962 -0.21969 -0.21831 -0.21669 -0.19581 -0.05187 -0.04619 -0.04052 -0.03585 -0.02941 -0.02630 0.02988 0.05579 0.07786 0.08770 0.09198 0.09433 0.10164 0.10201 0.12751 0.13237 0.13439 0.13522 0.14222 0.14661 0.14935 0.15094 0.15808 0.16707 0.16883 0.17521 0.17838 0.18631 0.19468 0.20850 0.21000 0.21532 0.22886 0.24137 0.24377 0.24923 0.26034 0.26510 0.26830 0.27178 0.27936 0.28286 0.28478 0.30058 0.30713 0.30942 0.32083 0.32208 0.33112 0.33694 0.34003 0.34361 0.35002 0.35732 0.35954 0.36396 0.36630 0.36852 0.37677 0.38071 0.38527 0.39199 0.39724 0.40433 0.40667 0.40769 0.41789 0.42433 0.42683 0.43294 0.43823 0.44080 0.44974 0.45428 0.46520 0.47207 0.48353 0.49226 0.49991 0.50299 0.51225 0.52291 0.52885 0.54506 0.55353 0.56545 0.57131 0.59438 0.59729 0.61508 0.61853 0.62567 0.63440 0.63845 0.64666 0.65453 0.66152 0.67275 0.68137 0.69216 0.70290 0.71163 0.72253 0.73972 0.75742 0.77149 0.77916 0.80907 0.84661 0.87186 0.87889 0.88498 0.90232 0.90763 0.92031 0.93257 0.93722 0.94147 0.95058 0.97410 0.99518 1.00828 1.02254 1.03403 1.04956 1.05717 1.06503 1.07322 1.08681 1.11140 1.13032 1.15026 1.17586 1.19709 1.20185 1.24045 1.26379 1.29130 1.32256 1.36101 1.37210 1.40487 1.43190 1.48807 1.50838 1.53111 1.72342 1.80860 22.26996 22.37055 22.39157 22.54301 22.55190 22.56427 22.56800 22.57769 22.58408 22.64701 22.65092 22.68419 22.68612 22.69364 22.71220 22.75543 22.77838 22.78043 22.79650 41.51753 41.57688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.457191 -0.432177 -0.097552 0.349795 0.367016 0.316627 -0.376938 -0.367603 -0.376784 -0.358455 -0.384488 -0.381366 -0.407708 -0.346690 -0.245818 -0.246256 -0.255782 -0.230449 0.279813 -0.241184 -0.240911 0.265946 0.278994 0.260327 0.250291 0.259777 0.286209 0.347417 0.220253 0.250391 0.227644 0.223671 0.229016 0.224939 0.230409 0.225549 0.353268 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.109774 -0.078909 -0.097552 0.349795 0.367016 0.316627 -0.110993 -0.088609 -0.116457 -0.108163 -0.124711 -0.095157 -0.187455 -0.096299 -0.018174 -0.022585 -0.026766 -0.005510 0.279813 -0.010774 -0.015362 0.00000 -4.69304994e-02 -9.01436771e-01 -8.21027824e-01 2.35952406e+02 -1.00357318e+01 2.15472083e+02 8.19598826e-01 7.83055142e+00 1.60853162e+02 -8.3671 -2.3175 -0.0007 -0.0007 0.0002 2.2725 25.3459 40.4394 48.1148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9511 40.3856 48.0822 58.9882 70.4553 82.4806 163.4230 184.8673 218.2060 252.1733 258.4680 270.7111 295.2213 326.0877 328.0221 355.6534 362.6648 401.1745 402.2910 404.5733 414.4471 459.1582 494.1432 533.0294 568.3578 582.5600 615.6618 616.3739 625.9342 635.3317 674.5125 705.7169 707.0718 730.1907 762.3967 772.1019 801.6060 805.4792 839.6913 854.7037 860.8914 885.1228 897.6923 921.4107 942.2389 945.4922 954.8480 978.2430 980.4321 985.0480 990.0211 990.4839 997.0781 1000.4289 1006.4345 1028.2246 1029.4505 1084.8901 1086.1759 1104.4379 1141.2534 1148.5769 1162.1616 1171.0987 1173.4717 1180.5146 1191.0736 1194.9561 1212.0655 1248.0084 1293.3312 1306.8918 1318.0157 1326.7809 1376.7136 1380.1916 1386.7732 1420.8251 1433.1570 1435.2352 1478.9536 1481.0949 1498.4637 1587.2313 1591.0812 1594.4883 1608.5302 1611.5102 1622.6243 3110.6299 3113.0771 3121.7661 3127.7553 3132.3350 3139.9689 3144.4559 3146.1780 3152.3683 3154.8557 3159.5828 3166.6439 3173.3485 3179.2615 3549.9743 3580.7422 3.8898 4.4195 4.7895 4.2245 4.8654 4.5550 5.8248 4.9331 4.7476 3.5277 5.7656 1.6759 3.0954 4.9669 3.8737 1.1357 5.3037 3.9422 2.8634 2.8582 3.0140 4.8081 3.7520 2.9104 4.3044 5.1115 6.3198 6.3848 5.3911 6.7372 6.2625 1.7915 1.7356 3.9811 1.9808 1.9725 5.7308 1.4190 1.5017 1.2510 1.2531 3.0600 3.1996 1.7054 1.7795 1.4752 3.4793 1.3503 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