Gaussian 09 GINC-KIMIK2030 CBGUSER 000167855 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,20,18,17,16,15,14,13,11,19,12,10,7,8,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5s8;s7;s5;s1s4;s10s11;s6;s8;s7;s10;s14;s2s9;s15s18;s16;s17s21;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4616.inp" -scrdir="/scratch/" chk=000167855.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 000167855 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 16 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 12 36 19 4 5 7 6 12 9 11 8 14 10 16 9 15 19 13 17 13 23 24 25 26 18 27 20 28 21 29 22 30 20 31 32 33 22 34 35 1.419 0.9723 1.226 1.4184 1.4165 1.441 1.4081 1.5017 1.4059 1.3975 1.4065 1.4058 1.4195 1.4177 1.4013 1.4054 1.4694 1.3964 1.4054 1.3908 1.0874 1.0895 1.0911 1.0885 1.3952 1.0824 1.3947 1.0873 1.3977 1.0692 1.3913 1.0886 1.3908 1.0864 1.1034 1.0861 1.3861 1.0867 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 12 4 4 5 3 3 6 3 3 9 4 4 8 3 3 10 6 6 9 5 5 8 7 7 13 5 5 13 1 1 1 4 4 24 10 10 11 6 6 18 8 8 20 7 7 21 10 10 22 14 14 20 2 2 9 15 15 18 16 16 22 17 17 21 1 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 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 22 22 22 36 5 7 7 6 12 12 9 11 11 8 14 14 10 16 16 9 15 15 8 19 19 13 17 17 13 23 23 4 24 25 24 25 25 11 26 26 18 27 27 20 28 28 21 29 29 22 30 30 20 31 31 9 32 32 18 33 33 22 34 34 21 35 35 107.1066 116.6396 124.1778 119.1826 122.9306 123.3496 113.7198 120.6588 119.9397 119.4015 119.1613 121.6607 119.1781 119.2175 124.2015 116.581 118.907 119.45 121.643 121.7027 119.6757 118.6216 119.9105 120.6451 119.4445 120.931 122.3729 116.6959 109.0083 117.7331 106.911 114.8681 113.7052 93.6248 120.8187 120.6974 118.4839 120.8036 126.0366 113.0491 120.708 122.0071 117.2848 122.2107 128.0823 108.3771 121.0266 120.5407 118.4326 119.9418 120.1126 119.9401 122.4963 122.0134 115.4903 119.9186 120.0334 120.0478 119.9881 120.1413 119.8117 119.5486 120.1754 120.2726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 36 36 36 5 5 7 7 4 4 7 7 4 4 5 5 3 3 12 12 3 3 3 6 6 6 3 3 11 11 3 3 9 9 4 4 14 14 4 4 8 8 3 3 16 16 3 3 10 10 6 6 15 15 6 6 9 9 5 5 8 8 7 7 17 17 7 7 13 13 5 5 23 23 6 6 27 27 8 8 28 28 7 7 29 29 10 10 30 30 14 14 31 31 16 16 34 34 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 12 12 12 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 12 12 12 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 14 14 14 14 10 10 10 10 16 16 16 16 9 9 9 9 15 15 15 15 19 19 19 19 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 4 24 25 6 12 6 12 9 11 9 11 10 16 10 16 8 14 8 14 1 24 25 1 24 25 8 19 8 19 13 23 13 23 9 15 9 15 18 27 18 27 13 17 13 17 21 29 21 29 5 19 5 19 20 28 20 28 2 32 2 32 11 26 11 26 22 30 22 30 10 26 10 26 20 31 20 31 18 33 18 33 22 34 22 34 21 35 21 35 15 33 15 33 17 35 17 35 -178.9894 47.8831 -55.6791 0.0096 -179.9683 180.0 0.0221 -0.0101 179.9938 179.999 0.0028 -179.9968 0.0059 -0.0066 179.9961 -0.0069 179.9959 179.9729 -0.0243 -90.0268 44.5743 150.8118 89.9934 -135.4055 -29.1679 0.0084 179.9979 -179.9954 -0.0059 0.0004 -179.866 -179.9958 0.1378 0.0045 -179.9998 -179.9982 -0.0025 179.9968 -4.1029 -0.0004 175.8998 0.0073 -179.9972 -179.9953 0.0003 179.9991 14.7471 0.0018 -165.2502 -0.0054 -179.995 179.999 0.0094 0.0042 179.9357 179.9998 -0.0687 89.9755 -90.1159 -90.0347 89.8739 -0.0041 179.9698 -179.9997 -0.0258 -0.0051 179.8512 179.9905 -0.1533 0.0002 -179.9743 179.8739 -0.1006 0.0017 179.1528 -176.3961 2.7549 -0.0029 -179.8201 -179.9376 0.2452 0.0008 -177.2027 167.8114 -9.3921 0.0078 179.3382 -179.8514 -0.5211 -0.0001 179.8172 -179.1526 0.6646 -0.0056 -179.3353 177.2071 -2.1225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11486 LenP2D= 37713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.57D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00343 0.00779 0.00922 0.01471 0.01659 0.01830 0.01873 0.01910 0.01936 0.01992 0.02012 0.02053 0.02060 0.02073 0.02094 0.02112 0.02124 0.02143 0.02157 0.02165 0.02175 0.02184 0.02192 0.02206 0.02240 0.02261 0.02288 0.02598 0.05341 0.07026 0.07222 0.07745 0.11527 0.14402 0.14545 0.15084 0.15754 0.15845 0.15948 0.15988 0.15994 0.16015 0.16029 0.16097 0.16413 0.16726 0.20257 0.21967 0.22047 0.22132 0.22495 0.22710 0.23274 0.23810 0.24249 0.24330 0.24491 0.24937 0.25183 0.26500 0.32322 0.32429 0.33197 0.34169 0.34743 0.34918 0.34980 0.35000 0.35053 0.35197 0.35221 0.35284 0.35336 0.35686 0.36735 0.37210 0.37355 0.38680 0.39200 0.40156 0.40564 0.41112 0.41244 0.42383 0.43253 0.43533 0.44112 0.44728 0.45432 0.45704 0.45747 0.45980 0.46388 0.46608 0.47310 0.49213 0.52667 0.53608 0.66097 0.75866 0.87198 RFO step: Lambda=-3.97774724D-08. 1 2 0.00046442 0.00000015 0.00000013 0.00000005 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 A63 A64 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 D96 D97 2.81041 1.87503 2.39655 2.69162 2.75961 2.79195 2.71937 2.87078 2.71598 2.75105 2.74588 2.71917 2.71990 2.70202 2.73109 2.71919 2.80429 2.73038 2.69390 2.60389 2.06321 2.08923 2.09345 2.07191 2.63256 2.06537 2.63709 2.06140 2.65771 2.07049 2.65007 2.07206 2.70018 2.07019 2.10113 2.07050 2.68430 2.07059 2.06981 1.89416 2.06455 2.14653 2.07156 2.09919 2.12323 2.05333 2.10696 2.04993 2.12330 2.10665 2.09926 2.07688 2.08335 2.14605 2.05138 2.07160 2.06510 2.14615 2.09085 2.06571 2.12524 2.07701 2.10115 2.10368 2.13138 2.08908 2.06136 1.92329 1.92271 1.90949 1.92107 1.89756 1.88917 2.11677 2.06881 2.09640 2.11485 2.07887 2.08690 2.11237 2.06643 2.10423 2.11344 2.08940 2.07822 2.10733 2.07394 2.10154 2.09159 2.09751 2.09386 2.22058 2.05281 2.00902 2.10557 2.08761 2.08999 2.10760 2.08454 2.09077 2.08055 2.10269 2.09928 -3.04996 1.11019 -0.96456 0.24563 -2.76222 -2.93198 0.34336 -0.22126 2.83852 2.95477 -0.26864 -2.83526 0.38266 0.27019 -2.79508 -0.10981 3.00169 2.90329 -0.26839 -1.81551 0.30850 2.37505 1.45646 -2.70272 -0.63617 0.05691 -3.02914 -2.99939 0.19775 0.08986 -2.99443 -3.13436 0.06453 -0.05770 3.11078 3.11360 -0.00111 -3.11134 -0.04699 0.00068 3.06503 -0.08704 3.11014 2.98234 -0.10367 -3.12982 0.08235 0.08678 -2.98423 0.08207 -3.11702 -3.08773 -0.00363 0.00364 3.12637 -3.10984 0.01289 -3.01537 0.16978 0.18292 -2.91511 -0.09783 3.09634 2.98810 -0.10092 0.04644 -3.12468 -3.03871 0.07336 0.09706 -3.09794 -3.10096 -0.01277 -0.00264 3.11651 -3.06664 0.05251 -0.00570 -3.14074 -3.12802 0.02013 -0.01177 -3.12792 3.05968 -0.05646 0.03101 3.13360 -3.08059 0.02200 0.00516 3.14019 -3.11403 0.02100 -0.04873 3.13179 3.06733 -0.03534 0.00002 0.00000 -0.00006 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00005 0.00000 0.00000 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 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00064 0.00027 0.00065 0.00020 0.00029 0.00020 0.00029 -0.00001 -0.00005 0.00015 0.00011 -0.00011 0.00002 -0.00027 -0.00014 0.00009 0.00006 0.00002 -0.00001 -0.00008 -0.00005 -0.00001 0.00002 -0.00019 -0.00059 -0.00014 -0.00055 0.00011 -0.00009 0.00007 -0.00013 -0.00027 -0.00009 0.00012 0.00030 -0.00016 -0.00018 -0.00012 -0.00015 0.00003 -0.00003 0.00000 -0.00006 0.00001 0.00003 -0.00008 -0.00005 0.00021 0.00016 0.00008 0.00003 -0.00018 -0.00027 0.00002 -0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00006 0.00003 0.00001 0.00002 0.00010 0.00007 0.00016 0.00001 0.00004 0.00002 0.00004 0.00007 -0.00001 -0.00008 -0.00007 0.00009 0.00004 0.00005 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00015 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00008 0.00008 0.00000 -0.00006 0.00006 0.00001 -0.00002 0.00002 0.00002 -0.00007 0.00006 0.00001 -0.00015 0.00012 -0.00002 0.00001 0.00002 0.00003 0.00003 -0.00007 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00005 0.00003 0.00007 -0.00010 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00012 -0.00002 -0.00011 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00091 0.00096 0.00092 -0.00008 -0.00003 -0.00003 0.00002 -0.00010 -0.00034 -0.00015 -0.00039 0.00012 0.00015 0.00018 0.00021 0.00006 -0.00002 0.00001 -0.00007 -0.00008 -0.00013 -0.00010 -0.00003 -0.00008 -0.00005 0.00030 0.00061 0.00056 0.00087 0.00034 0.00051 0.00009 0.00027 0.00014 0.00010 0.00023 0.00018 -0.00015 -0.00006 -0.00023 -0.00014 0.00012 0.00006 0.00009 0.00004 -0.00007 -0.00009 -0.00004 -0.00006 -0.00032 -0.00065 -0.00028 -0.00061 -0.00002 -0.00010 -0.00007 -0.00015 -0.00101 -0.00071 -0.00069 -0.00039 -0.00020 -0.00026 -0.00014 -0.00020 -0.00001 -0.00004 -0.00006 -0.00010 -0.00004 0.00002 -0.00021 -0.00015 0.00012 0.00004 0.00003 -0.00004 -0.00009 -0.00018 -0.00001 -0.00010 0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00005 0.00014 0.00012 0.00021 0.00003 0.00003 0.00004 0.00004 2.81048 1.87502 2.39647 2.69156 2.75970 2.79199 2.71942 2.87079 2.71595 2.75104 2.74585 2.71919 2.71989 2.70200 2.73110 2.71921 2.80445 2.73039 2.69388 2.60389 2.06323 2.08922 2.09343 2.07191 2.63255 2.06537 2.63709 2.06139 2.65773 2.07049 2.65008 2.07206 2.70018 2.07018 2.10108 2.07050 2.68429 2.07059 2.06981 1.89413 2.06456 2.14654 2.07154 2.09920 2.12321 2.05335 2.10693 2.04986 2.12338 2.10665 2.09920 2.07694 2.08335 2.14603 2.05140 2.07162 2.06503 2.14621 2.09086 2.06556 2.12537 2.07698 2.10115 2.10370 2.13141 2.08910 2.06130 1.92331 1.92269 1.90949 1.92104 1.89756 1.88921 2.11677 2.06883 2.09638 2.11484 2.07883 2.08696 2.11240 2.06650 2.10413 2.11342 2.08945 2.07820 2.10732 2.07394 2.10154 2.09155 2.09757 2.09385 2.22070 2.05279 2.00891 2.10559 2.08760 2.08997 2.10761 2.08453 2.09077 2.08055 2.10269 2.09928 -3.04905 1.11115 -0.96363 0.24554 -2.76226 -2.93200 0.34338 -0.22136 2.83819 2.95461 -0.26903 -2.83514 0.38281 0.27037 -2.79487 -0.10975 3.00167 2.90330 -0.26847 -1.81559 0.30837 2.37495 1.45642 -2.70280 -0.63623 0.05721 -3.02853 -2.99883 0.19862 0.09020 -2.99392 -3.13426 0.06480 -0.05756 3.11087 3.11383 -0.00093 -3.11149 -0.04704 0.00045 3.06489 -0.08692 3.11020 2.98243 -0.10363 -3.12989 0.08226 0.08675 -2.98429 0.08175 -3.11767 -3.08800 -0.00424 0.00362 3.12627 -3.10991 0.01274 -3.01638 0.16907 0.18223 -2.91550 -0.09802 3.09608 2.98796 -0.10112 0.04644 -3.12472 -3.03877 0.07326 0.09702 -3.09791 -3.10117 -0.01292 -0.00252 3.11655 -3.06661 0.05246 -0.00579 -3.14092 -3.12803 0.02002 -0.01177 -3.12793 3.05972 -0.05644 0.03098 3.13358 -3.08058 0.02201 0.00521 3.14033 -3.11391 0.02121 -0.04870 3.13182 3.06737 -0.03530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.004219 0.000464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.716023e-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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 12 36 19 4 5 7 6 12 9 11 8 14 10 16 9 15 19 13 17 13 23 24 25 26 18 27 20 28 21 29 22 30 20 31 32 33 22 34 35 1.4872 0.9922 1.2682 1.4243 1.4603 1.4774 1.439 1.5192 1.4372 1.4558 1.4531 1.4389 1.4393 1.4298 1.4452 1.4389 1.484 1.4449 1.4255 1.3779 1.0918 1.1056 1.1078 1.0964 1.3931 1.0929 1.3955 1.0908 1.4064 1.0957 1.4024 1.0965 1.4289 1.0955 1.1119 1.0957 1.4205 1.0957 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A63 A64 12 4 4 5 3 3 6 3 3 9 4 4 8 3 3 10 6 6 9 5 5 8 7 7 13 5 5 13 1 1 1 4 4 24 10 10 11 6 6 18 8 8 20 7 7 21 10 10 22 14 14 20 2 2 9 15 15 18 16 16 22 17 17 21 1 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 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 22 22 22 36 5 7 7 6 12 12 9 11 11 8 14 14 10 16 16 9 15 15 8 19 19 13 17 17 13 23 23 4 24 25 24 25 25 11 26 26 18 27 27 20 28 28 21 29 29 22 30 30 20 31 31 9 32 32 18 33 33 22 34 34 21 35 35 108.5275 118.2901 122.987 118.6916 120.2749 121.6523 117.6473 120.7197 117.4526 121.6559 120.7024 120.279 118.9966 119.3671 122.9596 117.5356 118.694 118.3214 122.9656 119.7967 118.3564 121.7675 119.0037 120.3869 120.5319 122.1188 119.6952 118.1075 110.1966 110.1634 109.4054 110.0695 108.7221 108.2414 121.2818 118.5344 120.1151 121.1718 119.1105 119.5707 121.0299 118.3975 120.5636 121.091 119.7141 119.0735 120.7412 118.8278 120.4092 119.8394 120.1787 119.9694 127.2299 117.6174 115.1085 120.6401 119.6114 119.7474 120.7565 119.4354 119.7921 119.2066 120.4754 120.2801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 36 36 36 5 5 7 7 4 4 7 7 4 4 5 5 3 3 12 12 3 3 3 6 6 6 3 3 11 11 3 3 9 9 4 4 14 14 4 4 8 8 3 3 16 16 3 3 10 10 6 6 15 15 6 6 9 9 5 5 8 8 7 7 17 17 7 7 13 13 5 5 23 23 6 6 27 27 8 8 28 28 7 7 29 29 10 10 30 30 14 14 31 31 16 16 34 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 12 12 12 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 12 12 12 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 14 14 14 14 10 10 10 10 16 16 16 16 9 9 9 9 15 15 15 15 19 19 19 19 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 4 24 25 6 12 6 12 9 11 9 11 10 16 10 16 8 14 8 14 1 24 25 1 24 25 8 19 8 19 13 23 13 23 9 15 9 15 18 27 18 27 13 17 13 17 21 29 21 29 5 19 5 19 20 28 20 28 2 32 2 32 11 26 11 26 22 30 22 30 10 26 10 26 20 31 20 31 18 33 18 33 22 34 22 34 21 35 21 35 15 33 15 33 17 35 17 -174.7497 63.6095 -55.2651 14.0734 -158.2638 -167.9899 19.673 -12.6771 162.6355 169.2957 -15.3917 -162.4483 21.9249 15.4806 -160.1462 -6.2919 171.9842 166.3461 -15.3779 -104.0209 17.6758 136.0804 83.4488 -154.8546 -36.4499 3.2604 -173.557 -171.8525 11.3301 5.1487 -171.5684 -179.5853 3.6975 -3.3059 178.2344 178.3962 -0.0635 -178.2666 -2.6921 0.0387 175.6132 -4.9869 178.1978 170.8754 -5.9399 -179.3257 4.7182 4.9723 -170.9838 4.7025 -178.5918 -176.9136 -0.2079 0.2088 179.1279 -178.1808 0.7383 -172.768 9.7278 10.4806 -167.0237 -5.6052 177.4073 171.2053 -5.7821 2.6609 -179.0308 -174.1054 4.203 5.561 -177.4986 -177.672 -0.7316 -0.1511 178.5628 -175.7056 3.0084 -0.3266 -179.9511 -179.2224 1.1531 -0.6746 -179.2163 175.3069 -3.2348 1.7769 179.5422 -176.5047 1.2606 0.2959 179.9199 -178.4207 1.2033 -2.7917 179.4385 175.7449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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4.098925 6.341138 6.161758 6.302237 1.111869 5.492744 7.343413 7.281572 1.857667 6.662493 6.826415 4.225661 6.869283 3.718309 6.734017 6.411208 7.382441 0.000000 6.578790 4.551805 6.231946 5.383102 5.938882 3.944518 7.674366 3.457137 4.689408 8.654992 7.207978 6.228987 8.411935 3.430748 2.158437 8.328312 10.029357 2.189919 5.046260 1.095662 9.732322 10.516919 7.352824 7.220590 5.910812 9.346569 4.331566 2.491669 7.862874 10.804255 2.519835 6.139066 0.000000 4.376845 9.575952 4.718446 5.120580 5.946841 6.490743 3.456354 7.410200 7.175152 3.919137 6.170795 4.619976 5.356819 7.193651 8.759313 2.166373 3.426681 8.544984 8.393719 9.249304 1.095710 2.182874 7.231210 3.949285 5.588273 5.963871 6.799662 9.521360 2.477880 4.340524 9.184108 8.347353 10.322519 0.000000 6.427156 9.865627 5.443356 6.350288 6.256453 7.738816 3.966425 8.328067 7.668258 3.452955 5.878475 6.220851 4.661881 8.750122 9.752790 3.447931 2.173541 10.074793 8.603196 10.524908 2.187781 1.095294 6.770850 5.388932 7.164585 4.805219 8.581180 10.322308 4.340517 2.512951 10.873254 8.253601 11.604855 2.517382 0.000000 0.992225 8.444617 4.307532 3.317239 5.675310 4.061158 4.423171 5.483365 6.159405 5.805027 6.784473 2.033248 6.832282 3.847717 6.423439 3.660599 6.405730 5.095230 7.637205 6.266318 4.564650 5.891932 7.784907 2.421207 2.359665 7.851307 2.972086 7.465916 2.692349 7.491582 5.367696 8.185067 7.232798 4.497703 6.688828 0.000000 0.4808662 0.2260007 0.1564797 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11435 LenP2D= 37396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.56D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -919.401320443728 -919.503261826430 -0.101941382702 -919.595959802016 -0.092697975586 -918.865258209379 0.730701592637 -919.632426283107 -0.767168073728 -919.697616359217 -0.065190076110 -919.705581721207 -0.007965361990 -919.706443039803 -0.000861318596 -919.706476514311 -0.000033474507 -919.706491891574 -0.000015377263 -919.706492634373 -0.000000742799 -919.706718370129 -0.000225735756 -919.706718804591 -0.000000434462 -919.706718671316 0.000000133275 -919.706718861316 -0.000000190000 -919.706718868422 -0.000000007106 -919.706718869010 -0.000000000588 -919.706718869167 -0.000000000158 -919.706718869206 -0.000000000038 -919.706718869157 0.000000000049 -919.706718869 20 9.168772056983e+02 -5.468266876664e+03 1.968506312343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.33635106e-01 1.33193673e+00 -1.18033728e+00 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 8 8 6 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 0.013023441 -0.003638365 0.028030701 -0.012300633 -0.027898296 0.034432045 -0.012352400 0.027158078 0.001002369 0.018990660 0.019148912 -0.005961251 -0.025675346 -0.002547703 0.000979135 0.014232167 0.010284643 -0.001038484 0.003124398 0.018157696 -0.001345033 -0.004718478 -0.018575285 0.000501079 0.008937748 0.007181648 -0.003241020 0.013970395 0.011256092 -0.002684708 0.041670746 -0.028366148 -0.000556180 -0.015391596 0.007050309 -0.037368470 -0.032561797 -0.033321228 -0.000564584 -0.034255087 0.017275125 0.003739761 -0.029870818 0.001533467 -0.001594234 0.022160557 0.008257912 0.014214151 0.015371269 0.000752591 0.000165869 0.012273839 0.019340064 -0.000034474 0.005539179 0.008736334 -0.021589933 -0.008623377 -0.027778109 -0.001010894 -0.005523172 0.005657278 -0.001349080 0.018097778 -0.014326948 -0.002661493 -0.006133906 -0.002921714 0.000970314 0.020868189 -0.008867863 0.002924401 -0.022171217 -0.003071674 -0.004733671 0.005211757 -0.002311151 0.000116408 0.010596459 0.001935166 0.000064228 0.001344018 -0.006466372 0.001184739 -0.016249102 0.002504999 -0.000543227 -0.000251859 -0.006368511 0.000550110 -0.002983392 0.005311674 0.000090650 -0.003047619 -0.006856409 -0.009667086 -0.006263410 -0.001883789 -0.000069785 0.001106932 0.005947222 0.000074056 0.007150708 -0.000468668 0.000160960 0.004702968 0.018179019 0.006812634 0.041670746 0.014120564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.765386184085 -919.765396882795 -0.000010698710 -919.765396598172 0.000000284623 -919.765397048740 -0.000000450568 -919.765397057920 -0.000000009180 -919.765397066137 -0.000000008217 -919.765397066453 -0.000000000317 -919.765397066540 -0.000000000087 -919.765397066554 -0.000000000013 -919.765397067 9 9.151444189861e+02 -5.407162039108e+03 1.938990706513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V -18.779203 -18.755008 -9.978387 -9.961834 -9.941212 -9.937091 -9.936662 -9.930022 -9.929258 -9.928185 -9.927597 -9.927009 -9.920766 -9.918630 -9.917026 -9.916597 -9.915324 -9.912235 -9.910474 -9.909943 -9.909927 -9.900006 -0.943262 -0.940861 -0.819330 -0.794878 -0.765803 -0.744123 -0.727947 -0.701359 -0.685197 -0.664759 -0.661106 -0.644095 -0.589678 -0.577000 -0.567732 -0.559470 -0.542621 -0.510894 -0.504994 -0.475843 -0.471580 -0.460631 -0.455400 -0.444834 -0.431350 -0.418235 -0.410218 -0.399094 -0.395849 -0.385299 -0.381924 -0.378067 -0.372020 -0.364253 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85943 0.94667 0.93163 1.33378 0.99425 1.09229 0.51830 0.23787 0.40249 1.13255 0.85914 0.97613 0.87142 1.08668 1.32082 0.95222 0.23342 0.43413 0.36349 1.17434 0.81368 0.74472 0.53298 0.91015 0.91419 0.77505 -0.06721 -0.12955 0.23144 1.17438 0.81370 0.75283 0.44789 0.91942 0.89780 0.75767 0.05803 -0.11992 0.19804 1.17438 0.81372 0.75063 0.50755 0.92205 0.91009 0.75453 -0.08479 -0.26498 0.20126 1.17434 0.81372 0.75042 0.49866 0.91631 0.91870 0.77289 -0.07773 -0.22461 0.21375 1.17433 0.81372 0.74700 0.50038 0.90090 0.91168 0.79124 -0.08612 -0.02667 0.16641 1.17436 0.81371 0.75139 0.49250 0.92746 0.90681 0.76395 -0.09904 -0.19727 0.20257 1.17431 0.81377 0.74443 0.50402 0.91015 0.90517 0.79309 -0.01014 -0.07075 0.24470 1.17434 0.81380 0.75399 0.45197 0.92574 0.90755 0.77895 -0.17857 -0.22900 0.18237 1.17434 0.81396 0.74779 0.56278 0.92780 0.92387 0.77327 0.14232 0.13200 0.23531 1.17436 0.81406 0.73148 0.75718 0.97527 0.82611 0.79805 0.32652 0.12832 0.10625 1.17438 0.81392 0.75189 0.57686 0.94153 0.91350 0.75642 0.21908 0.12184 0.23881 1.17436 0.81396 0.75192 0.56931 0.92614 0.93678 0.75705 0.02926 0.18000 0.24834 1.17437 0.81394 0.75361 0.57472 0.90450 0.97656 0.73611 0.06098 0.17739 0.22826 1.17437 0.81392 0.75238 0.57373 0.93609 0.91092 0.76965 0.04988 0.19209 0.20728 1.17438 0.81398 0.75139 0.57187 0.91700 0.92484 0.77194 0.09553 0.18580 0.24066 1.17441 0.81408 0.75389 0.54704 0.92921 0.92846 0.74899 0.04866 0.08034 0.24242 1.17458 0.81386 0.78702 0.49729 0.88089 0.94266 0.67428 0.09395 0.15973 0.18380 1.17442 0.81408 0.75540 0.54434 0.94399 0.91538 0.74243 0.15516 -0.03619 0.24234 1.17441 0.81411 0.75361 0.53910 0.92249 0.91017 0.77344 0.01008 0.13192 0.23474 1.17441 0.81413 0.75423 0.54332 0.94154 0.89909 0.76534 0.14272 -0.00054 0.21411 0.51735 0.25194 0.51488 0.22658 0.51566 0.24627 0.51525 0.24598 0.51692 0.20883 0.50616 0.17921 0.50927 0.16871 0.51592 0.24039 0.51599 0.25418 0.51971 0.30279 0.51559 0.25113 0.51605 0.25319 0.51577 0.25177 0.48797 0.16380 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 O O C 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 -0.449125 -0.229992 0.100219 0.100162 0.315564 0.243552 0.107112 0.263552 -0.008768 0.418851 -0.433418 -0.637609 -0.508248 -0.387116 -0.400439 -0.380310 -0.447399 -0.267515 -0.208067 -0.251332 -0.264069 -0.248343 0.230715 0.258544 0.238070 0.238771 0.274251 0.314628 0.322019 0.243689 0.229831 0.177493 0.233277 0.230761 0.232463 0.348228 0.00000 1.45284883e+00 1.46380972e+00 -5.60270751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6928 3.7206 -1.4241 5.4321 -118.1535 -112.8293 -133.0787 -13.1880 -1.3118 -3.0039 3.2003 8.5246 -11.7249 -13.1880 -1.3118 -3.0039 64.4267 69.0510 13.0949 64.8372 47.9379 18.5853 3.8332 -10.0252 -12.5440 12.3299 -5334.8381 -2400.3995 -245.4554 -270.8411 -35.9686 -209.0047 -99.7315 -14.2404 -91.5320 -1492.7400 -1130.6235 -511.8331 18.9954 -10.1350 5.7853 0 -919.7653971 9.779E-9 1.648E-5 2.3793623,6.3378069,-8.7171692,-9.8049447,-0.9753081,-2.2333121 C01 [X(C20H14O2)] 1.4528488 1.4638097 -0.5602708 @ 0.000009736 0.000017571 0.000022170 0.000059038 -0.000001468 0.000015058 -0.000010373 0.000047902 -0.000002715 0.000025815 -0.000014437 -0.000000599 -0.000015329 -0.000060665 0.000025071 -0.000029045 -0.000022148 0.000003062 0.000015971 -0.000004788 -0.000002399 0.000018568 0.000008731 -0.000021630 0.000009592 0.000049737 0.000001437 0.000002885 0.000001187 -0.000002663 -0.000001511 0.000024591 -0.000004535 -0.000001499 -0.000002953 -0.000026140 -0.000002073 -0.000003178 -0.000001247 -0.000000868 0.000017535 0.000009531 0.000000970 0.000011027 0.000006048 -0.000012204 -0.000007367 0.000001721 -0.000005376 -0.000006057 -0.000003277 0.000003304 0.000010694 -0.000009695 -0.000055132 -0.000060239 -0.000023434 0.000002501 -0.000002187 0.000010262 0.000007442 -0.000007335 0.000002192 -0.000000289 -0.000000427 0.000001389 0.000002644 -0.000005411 -0.000015533 -0.000001700 -0.000003278 0.000005623 0.000005405 -0.000000243 0.000007801 -0.000005556 -0.000002920 -0.000003505 0.000007720 -0.000001252 0.000005019 -0.000013845 0.000019577 -0.000007365 0.000005904 -0.000000583 0.000003289 -0.000001531 -0.000003899 -0.000000759 0.000000242 0.000000939 0.000006329 -0.000019779 0.000011689 -0.000001118 -0.000000716 0.000005244 -0.000004216 0.000001386 -0.000005013 0.000001474 -0.000000026 -0.000006221 0.000000374 -0.000002273 -0.000004354 0.000002980 272.21279999999985 AuxInfo=1/0/N:22,21,20,18,17,16,15,14,13,11,19,12,10,7,8,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5s8;s7;s5;s1s4;s10s11;s6;s8;s7;s10;s14;s2s9;s15s18;s16;s17s21;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000167855 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,20,18,17,16,15,14,13,11,19,12,10,7,8,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5s8;s7;s5;s1s4;s10s11;s6;s8;s7;s10;s14;s2s9;s15s18;s16;s17s21;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6253.inp" -scrdir="/scratch/" chk=000167855-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 000167855 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 16 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000035 0.020251 0.004091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.531331e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1633.2614574903 248 584 248 75 75 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 36 36 36 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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,18,17,16,15,14,13,11,19,12,10,7,8,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5s8;s7;s5;s1s4;s10s11;s6;s8;s7;s10;s14;s2s9;s15s18;s16;s17s21;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.540273 0.000000 3.459321 4.973906 0.000000 2.465688 5.254789 1.424346 0.000000 4.790116 3.709553 1.460324 2.476467 0.000000 3.234034 4.468160 2.483195 1.439030 2.859087 0.000000 3.723751 6.222863 1.477435 2.550104 2.527252 3.849739 0.000000 4.611402 3.026918 2.902269 2.513445 2.493730 1.453055 4.369831 0.000000 5.249191 2.467332 2.518432 2.882761 1.437233 2.493314 3.845180 1.445232 0.000000 5.150775 6.459543 2.517956 3.822663 2.904634 4.999538 1.439310 5.223072 4.340746 0.000000 5.948010 4.163786 2.492396 3.769794 1.455791 4.301949 2.861838 3.835165 2.526088 2.460446 0.000000 1.487208 6.709615 2.570514 1.519152 3.860631 2.531295 3.057161 3.868795 4.373754 4.413913 4.986757 0.000000 6.089221 5.537939 2.866659 4.265938 2.480129 5.143734 2.485128 4.970969 3.791228 1.444853 1.377920 5.189249 0.000000 3.221179 5.405744 3.793948 2.495877 4.297936 1.438925 5.027128 2.491781 3.804218 6.288358 5.739891 2.892105 6.548794 0.000000 5.606697 2.853924 4.337371 3.808949 3.831169 2.483098 5.800466 1.438935 2.534244 6.637611 5.057751 5.005369 6.288004 2.833253 0.000000 3.142191 7.452457 2.554581 3.064841 3.835606 4.449546 1.429846 5.278254 5.026595 2.453343 4.274811 2.957796 3.770023 5.344580 6.657354 0.000000 5.893116 7.834472 3.828592 5.017089 4.326178 6.293373 2.485871 6.619414 5.760094 1.425548 3.751395 5.325655 2.492494 7.506364 8.039455 2.824645 0.000000 4.525155 5.294171 4.945545 3.775289 5.154976 2.467052 6.274063 2.865465 4.309901 7.463446 6.580051 4.280130 7.554516 1.393092 2.453873 6.677449 8.741499 0.000000 6.717132 1.268199 3.857511 4.365837 2.508739 3.870712 5.020056 2.559119 1.483968 5.197873 2.917667 5.853623 4.291206 5.050062 3.009972 6.290754 6.567995 5.267218 0.000000 5.573285 4.166318 5.160737 4.287523 4.960367 2.848866 6.597353 2.467412 3.803922 7.609663 6.286186 5.166209 7.436884 2.441978 1.395487 7.244028 8.972870 1.428872 4.405030 0.000000 4.255420 8.647297 3.838495 4.457615 4.979243 5.853537 2.469678 6.645161 6.272238 2.824468 5.106727 4.200860 4.264325 6.726536 8.037104 1.406399 2.434823 8.069494 7.439072 8.649182 0.000000 5.534965 8.828577 4.348169 5.278611 5.189515 6.657057 2.871223 7.233581 6.593609 2.458157 4.908518 5.244249 3.776160 7.700164 8.659372 2.457427 1.402355 9.012742 7.572189 9.437455 1.420468 0.000000 6.933314 3.703527 3.484050 4.648444 2.210459 4.944549 3.953294 4.192943 2.765519 3.436794 1.091802 5.935566 2.123261 6.362466 5.208829 5.364639 4.609586 7.034399 2.573826 6.533154 6.159616 5.856969 0.000000 2.137194 7.236898 2.674024 2.163981 4.033443 3.418431 2.674325 4.608597 4.833278 3.891758 4.895786 1.105573 4.825007 3.954359 5.854945 2.449820 4.618460 5.332880 6.271264 6.146968 3.499840 4.462182 5.895427 0.000000 2.129276 6.878590 3.358474 2.148354 4.450572 2.652988 4.022387 4.010245 4.725190 5.299530 5.621543 1.107808 5.943069 2.620578 4.948717 4.019978 6.245350 3.903127 6.166164 4.906730 5.207116 6.209090 6.477247 1.793400 0.000000 7.139958 6.116320 3.960604 5.352056 3.472358 6.205704 3.470587 5.941770 4.673285 2.191612 2.148672 6.231775 1.096408 7.618406 7.201689 4.639690 2.707994 8.592655 4.922359 8.404480 4.887725 4.105029 2.442483 5.788445 6.964851 0.000000 2.538780 6.455868 4.122689 2.712016 4.925658 2.189802 5.130759 3.478909 4.679042 6.490714 6.337065 2.509769 6.968328 1.092947 3.924396 5.166250 7.580178 2.153605 6.013405 3.431805 6.478211 7.581664 7.073668 3.589985 2.133077 8.052448 0.000000 6.621492 2.073100 4.978798 4.687061 4.181649 3.466781 6.414718 2.180251 2.755797 7.075660 5.196530 5.978517 6.519753 3.924022 1.090846 7.394813 8.490933 3.446260 2.645628 2.164591 8.737564 9.236552 5.122792 6.760695 5.959551 7.330386 5.015232 0.000000 2.168475 7.593831 2.793061 2.794412 4.190348 4.082443 2.190429 5.114417 5.159352 3.448782 4.926930 2.409994 4.654614 4.734168 6.398387 1.095655 3.916703 6.072586 6.523063 6.794902 2.162403 3.441000 6.006508 2.186788 3.487042 5.600731 4.405987 7.237515 0.000000 6.977049 8.223118 4.693918 5.961324 4.941937 7.174923 3.470458 7.356566 6.351869 2.177580 4.073800 6.349155 2.704404 8.445576 8.750343 3.920634 1.096487 9.638931 6.967416 9.770498 3.434719 2.173828 4.737033 5.627735 7.228202 2.456047 8.582180 9.102201 5.011703 0.000000 4.956475 6.287708 5.913841 4.656102 6.222547 3.460098 7.177106 3.960736 5.405319 8.424815 7.655225 4.902808 8.593117 2.162215 3.441206 7.441831 9.659159 1.095495 6.337093 2.192182 8.805700 9.833913 8.126946 5.971946 4.402177 9.642256 2.483665 4.346140 6.734704 10.591051 0.000000 7.256575 2.037623 4.104412 4.916289 2.657871 4.688115 5.007531 3.509214 2.199704 4.886836 2.493968 6.392532 3.782620 5.968907 4.098925 6.341139 6.161758 6.302237 1.111870 5.492744 7.343414 7.281572 1.857666 6.662493 6.826415 4.225660 6.869283 3.718310 6.734017 6.411208 7.382441 0.000000 6.578790 4.551805 6.231946 5.383102 5.938883 3.944518 7.674366 3.457137 4.689408 8.654992 7.207979 6.228987 8.411935 3.430748 2.158437 8.328312 10.029357 2.189918 5.046261 1.095663 9.732323 10.516919 7.352824 7.220590 5.910811 9.346570 4.331566 2.491669 7.862874 10.804255 2.519835 6.139066 0.000000 4.376845 9.575953 4.718446 5.120580 5.946841 6.490743 3.456354 7.410201 7.175153 3.919137 6.170795 4.619976 5.356820 7.193651 8.759313 2.166373 3.426681 8.544984 8.393720 9.249304 1.095710 2.182874 7.231210 3.949285 5.588274 5.963871 6.799662 9.521359 2.477880 4.340524 9.184108 8.347353 10.322519 0.000000 6.427156 9.865627 5.443356 6.350288 6.256453 7.738816 3.966426 8.328067 7.668258 3.452955 5.878475 6.220851 4.661881 8.750121 9.752790 3.447931 2.173541 10.074793 8.603197 10.524908 2.187781 1.095295 6.770850 5.388932 7.164585 4.805219 8.581180 10.322308 4.340517 2.512951 10.873253 8.253601 11.604855 2.517382 0.000000 0.992225 8.444618 4.307532 3.317240 5.675311 4.061158 4.423171 5.483366 6.159406 5.805028 6.784474 2.033249 6.832283 3.847716 6.423439 3.660599 6.405730 5.095230 7.637206 6.266318 4.564650 5.891933 7.784908 2.421208 2.359665 7.851308 2.972086 7.465916 2.692349 7.491582 5.367695 8.185067 7.232798 4.497703 6.688828 0.000000 C20H14O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,18,17,16,15,14,13,11,19,12,10,7,8,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5s8;s7;s5;s1s4;s10s11;s6;s8;s7;s10;s14;s2s9;s15s18;s16;s17s21;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4808661 0.2260007 0.1564797 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= 12880 NPrTT= 66934 LenC2= 11435 LenP2D= 37396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.56D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -919.494304307451 -919.579273132120 -0.084968824669 -919.627394372503 -0.048121240383 -917.489308252926 2.138086119576 -919.575609206453 -2.086300953526 -919.721580734959 -0.145971528506 -919.761039419372 -0.039458684413 -919.764675079834 -0.003635660462 -919.765208060757 -0.000532980923 -919.765359732525 -0.000151671768 -919.765361841076 -0.000002108551 -919.765375174166 -0.000013333090 -919.765375024510 0.000000149656 -919.765375508364 -0.000000483854 -919.765375621130 -0.000000112766 -919.765375705321 -0.000000084191 -919.765375707149 -0.000000001828 -919.765375707528 -0.000000000379 -919.765375707513 0.000000000015 -919.765375707513 0.000000000000 -919.765375708 20 9.151446201616e+02 -5.407162513347e+03 1.938991059988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408883. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.85D+03 2.34D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 3.51D+02 2.29D+00. 108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.84D+00 9.31D-02. 108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.68D-04 1.90D-03. 87 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.48D-07 2.39D-05. 17 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.51D-11 5.19D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 8.64D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 539 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.621 5.718 268.345 2.539 2.873 94.643 947.576 -26.591 641.735 16.636 7.926 157.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3674.300S Sat Sep 9 07:24:37 2017 -18.77920 -18.75500 -9.97838 -9.96183 -9.94121 -9.93709 -9.93666 -9.93002 -9.92925 -9.92818 -9.92759 -9.92700 -9.92076 -9.91862 -9.91702 -9.91659 -9.91532 -9.91223 -9.91047 -9.90994 -9.90992 -9.90001 -0.94326 -0.94086 -0.81933 -0.79487 -0.76580 -0.74412 -0.72794 -0.70136 -0.68519 -0.66476 -0.66110 -0.64409 -0.58968 -0.57700 -0.56773 -0.55947 -0.54262 -0.51089 -0.50499 -0.47584 -0.47158 -0.46063 -0.45540 -0.44483 -0.43135 -0.41823 -0.41022 -0.39909 -0.39585 -0.38530 -0.38192 -0.37806 -0.37202 -0.36425 -0.36138 -0.35182 -0.34923 -0.34387 -0.33104 -0.32168 -0.31367 -0.30982 -0.30672 -0.29422 -0.29146 -0.28035 -0.26281 -0.25105 -0.23720 -0.23123 -0.21158 -0.19613 -0.19337 -0.12035 -0.07689 -0.06445 -0.04477 -0.03255 -0.00983 0.00596 0.04043 0.05567 0.08567 0.09013 0.09787 0.10527 0.10743 0.11230 0.12006 0.12382 0.12985 0.13205 0.14409 0.14818 0.14927 0.15717 0.16338 0.17276 0.18606 0.19443 0.19599 0.20253 0.21061 0.21328 0.22008 0.22101 0.22883 0.23405 0.23930 0.25069 0.25369 0.26062 0.26461 0.26873 0.28454 0.28627 0.28815 0.29310 0.30123 0.30610 0.30737 0.32237 0.33076 0.33589 0.33712 0.33897 0.34636 0.35155 0.35660 0.36016 0.36445 0.36897 0.37307 0.37364 0.37839 0.38133 0.38444 0.38840 0.39429 0.39873 0.40214 0.40536 0.41259 0.41594 0.42233 0.42947 0.43414 0.44561 0.44920 0.45711 0.46815 0.47972 0.49000 0.50174 0.50677 0.51457 0.52069 0.53734 0.54533 0.54822 0.55826 0.56771 0.58020 0.59659 0.60138 0.61218 0.61591 0.61722 0.63216 0.64082 0.64726 0.66271 0.67820 0.68529 0.70166 0.70690 0.72443 0.73491 0.76224 0.77279 0.79041 0.80528 0.82231 0.83569 0.86188 0.86940 0.89513 0.91178 0.91739 0.93261 0.94156 0.95131 0.96558 0.97411 0.98763 0.99357 0.99885 1.01125 1.02659 1.04147 1.05903 1.08260 1.11102 1.13362 1.13700 1.15281 1.16699 1.18556 1.19377 1.21756 1.22729 1.24666 1.24853 1.26219 1.27520 1.29253 1.32529 1.36726 1.38418 1.42861 1.46996 1.48777 1.71731 1.73641 22.25052 22.42884 22.47270 22.52355 22.53498 22.56515 22.57504 22.58842 22.59609 22.62954 22.64615 22.67776 22.68500 22.70418 22.74144 22.75918 22.77193 22.78036 22.78830 22.82075 41.47124 41.55228 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 O O C 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 -0.449137 -0.230004 0.100255 0.100077 0.315711 0.243628 0.107014 0.263618 -0.008810 0.418922 -0.433507 -0.637575 -0.508278 -0.387242 -0.400439 -0.380215 -0.447427 -0.267529 -0.208053 -0.251288 -0.264103 -0.248335 0.230713 0.258551 0.238053 0.238776 0.274261 0.314622 0.322004 0.243691 0.229841 0.177495 0.233260 0.230765 0.232454 0.348230 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 22 O O C C C C C C C C C C C C C C C C C C C C -0.100907 -0.230004 0.100255 0.100077 0.315711 0.243628 0.107014 0.263618 -0.008810 0.418922 -0.202794 -0.140971 -0.269503 -0.112980 -0.085817 -0.058211 -0.203736 -0.037688 -0.030558 -0.018027 -0.033338 -0.015882 0.00000 1.51607194e+00 -1.35445471e+00 6.59120740e-01 4.14621109e+02 5.71837644e+00 2.68344653e+02 2.53895027e+00 2.87277933e+00 9.46434616e+01 -7.6012 -0.0006 -0.0004 0.0005 3.2110 7.4909 41.2087 54.5172 101.9987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.1949 54.5066 101.9981 106.3229 113.0009 142.0041 151.9153 190.5951 196.9444 248.4406 260.4788 286.5508 307.5257 314.0569 346.0422 357.8043 368.3746 407.9113 414.1921 443.6786 454.4602 514.9865 521.5401 523.8428 552.3911 573.1467 590.1596 614.5389 625.5438 657.5481 681.3144 707.8481 739.4094 769.1457 771.7762 787.3253 795.5154 812.5884 824.2754 851.1145 881.0948 893.7140 900.7198 935.2422 960.1960 966.1051 971.4552 976.0339 985.3559 995.3642 1011.7745 1021.5865 1035.0931 1052.0154 1066.6589 1077.7268 1109.8957 1150.5366 1179.9630 1183.9188 1184.5965 1196.4016 1217.5791 1237.8740 1250.0754 1273.4930 1292.5444 1321.2693 1342.0001 1365.7524 1374.7234 1394.6990 1404.9971 1413.3179 1429.4643 1431.5472 1439.5919 1457.7283 1488.9485 1503.3898 1508.1904 1539.9805 1547.7892 1564.4741 1579.4740 1608.6592 1614.1663 1627.2877 2939.1652 2978.4876 3033.1330 3118.3893 3125.1758 3129.6522 3131.3046 3139.5936 3149.6422 3161.1262 3169.3701 3174.4477 3186.9185 3542.2927 5.9600 5.5424 4.3488 3.3888 4.2393 6.6131 3.8686 4.2544 5.0027 5.8785 6.3700 5.5302 1.1462 3.7671 5.8684 5.0560 3.3089 4.3530 3.4561 4.4571 4.1087 4.0627 4.5759 4.1860 4.8669 5.2228 3.5869 5.2246 6.0175 4.6673 4.4824 3.7044 4.3237 1.2817 1.4949 3.6282 4.7936 5.5983 1.9609 2.2593 4.1227 1.9722 1.4695 4.9744 2.1372 3.5128 1.4133 1.4943 1.4320 2.4665 1.3466 1.6469 2.6094 1.9588 2.0120 3.8545 2.2765 1.6439 1.3205 1.1283 1.1368 1.2097 1.1367 1.9228 1.6241 2.5752 1.7583 2.0882 3.9060 3.7454 3.5868 4.5296 1.5160 1.8314 3.4479 2.9096 1.7933 2.1898 2.0545 2.4959 1.3853 6.6563 6.2082 6.5713 5.9414 6.0329 5.7364 6.4272 1.0828 1.0582 1.1042 1.0891 1.0893 1.0890 1.0864 1.0938 1.0918 1.1003 1.0969 1.0938 1.0955 1.0663 0.0060 0.0097 0.0267 0.0226 0.0319 0.0786 0.0526 0.0911 0.1143 0.2138 0.2546 0.2675 0.0639 0.2189 0.4140 0.3814 0.2646 0.4267 0.3493 0.5169 0.5000 0.6348 0.7333 0.6768 0.8750 1.0109 0.7361 1.1625 1.3873 1.1890 1.2259 1.0936 1.3927 0.4467 0.5246 1.3251 1.7873 2.1779 0.7850 0.9643 1.8857 0.9281 0.7024 2.5635 1.1610 1.9318 0.7858 0.8387 0.8192 1.4398 0.8122 1.0127 1.6472 1.2773 1.3488 2.6377 1.6522 1.2821 1.0832 0.9318 0.9399 1.0202 0.9929 1.7359 1.4953 2.4607 1.7308 2.1479 4.1446 4.1162 3.9939 5.1912 1.7632 2.1554 4.1510 3.5131 2.1897 2.7416 2.6836 3.3237 1.8565 9.3007 8.7628 9.4762 8.7330 9.1983 8.8062 10.0277 5.5111 5.5311 5.9851 6.2398 6.2681 6.2845 6.2764 6.3524 6.3813 6.4779 6.4915 6.4941 6.5556 7.8832 0.8995 0.9035 1.0926 8.0525 1.3448 3.0135 7.1251 2.6948 1.0732 2.0811 7.5791 2.3475 94.5515 6.6337 1.3521 1.5555 6.7911 5.6865 2.9194 0.4889 2.5043 0.8449 3.3616 4.2838 9.0879 15.1286 2.1821 6.0383 2.8347 4.4964 12.2753 6.5689 31.5580 32.3133 63.8482 17.0599 15.2733 1.3946 61.0024 19.2700 3.3147 12.0601 5.8129 32.4003 2.9917 11.3030 2.9622 3.7630 4.2042 21.4208 3.1412 19.9761 8.5728 6.5519 7.9689 10.0169 7.7234 12.0084 34.4579 8.0356 9.7960 22.0823 4.5092 9.2019 3.4297 46.3561 22.5073 11.1606 7.6297 27.3060 13.0874 3.2984 13.6237 8.7369 7.9176 31.5929 11.4952 5.0216 6.7032 23.3527 22.0525 75.0366 5.3327 78.8356 174.7334 15.8019 4.8167 1.2384 82.7801 44.8757 20.3981 7.7744 8.3075 10.2329 7.4083 7.9516 21.1611 49.9684 20.1175 16.1360 18.5412 3.4168 8 8 6 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 0.00 -0.04 0.23 -0.05 -0.01 0.30 0.00 0.02 0.01 0.00 0.02 0.04 0.00 0.02 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 0.02 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