Gaussian 09 GINC-KIMIK2125 CBGUSER 000066342 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,12,19,20,17,18,10,11,13,14,7,15,16,8,9,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)/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:38OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s1;s2;s5;s6;s10s11;s8;s9;s3s13;s4s14;s8;s9;s15;s16;s17s19;s18s20;s7;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31892.inp" -scrdir="/scratch/" chk=000066342.chk nprocshared=8 mem=31GB #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 000066342 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 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 R40 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 5 8 6 9 15 35 36 16 37 38 7 10 7 11 23 13 17 14 18 12 24 12 25 26 15 27 16 28 19 20 21 29 22 30 21 31 22 32 33 34 1.3849 1.361 1.361 1.3849 1.4104 1.0113 1.0113 1.4103 1.0113 1.0113 1.3832 1.3832 1.3948 1.395 1.0867 1.395 1.395 1.3831 1.3832 1.3947 1.0858 1.3949 1.0866 1.0861 1.3949 1.0878 1.3949 1.0869 1.3949 1.3949 1.3948 1.0866 1.3948 1.0858 1.3947 1.087 1.3948 1.0869 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 15 15 35 16 16 37 1 1 7 2 2 7 5 5 6 1 1 13 2 2 14 5 5 12 6 6 12 10 10 11 8 8 15 9 9 16 3 3 13 4 4 14 8 8 21 9 9 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 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 22 22 22 8 9 35 36 36 37 38 38 7 10 10 7 11 11 6 23 23 13 17 17 14 18 18 12 24 24 12 25 25 11 26 26 15 27 27 16 28 28 13 19 19 14 20 20 21 29 29 22 30 30 21 31 31 22 32 32 19 33 33 20 34 34 117.6958 117.6997 120.0451 120.0276 119.9168 120.0358 120.0441 119.9082 119.1547 119.1389 121.7063 120.0222 119.9824 119.9953 119.1484 120.6251 120.1572 120.0206 119.9852 119.9941 119.1688 119.1272 121.7039 119.1474 120.9261 119.9266 119.9993 120.3316 119.6692 120.0033 119.9957 120.0009 119.9944 120.9137 119.0777 119.1452 121.5713 119.2685 120.0047 119.9919 120.0034 120.012 119.9883 119.9998 120.0005 120.3287 119.6708 119.1504 120.9247 119.9249 120.0008 120.698 119.3012 120.0023 120.6972 119.3005 120.0067 119.9896 120.0036 119.9984 119.9924 120.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 9 9 6 6 35 35 36 36 37 37 38 38 1 1 10 10 1 1 7 7 2 2 11 11 2 2 7 7 1 1 17 17 1 1 13 13 2 2 18 18 2 2 14 14 5 5 24 24 6 6 25 25 8 8 27 27 9 9 28 28 3 3 13 13 4 4 14 14 8 8 29 29 9 9 30 30 15 15 31 31 16 16 32 32 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 20 20 20 20 5 5 8 8 6 6 9 9 15 15 15 15 16 16 16 16 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 7 10 13 17 7 11 14 18 13 19 13 19 14 20 14 20 6 23 6 23 12 24 12 24 5 23 5 23 12 25 12 25 15 27 15 27 21 29 21 29 16 28 16 28 22 30 22 30 11 26 11 26 10 26 10 26 3 19 3 19 4 20 4 20 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 34 -45.0011 135.0032 -45.0049 135.0026 44.9951 -134.9956 44.994 -135.0007 0.7468 -179.2426 179.5647 -0.4247 -179.5462 0.4724 -0.8026 179.2159 -179.9979 -3.0196 -0.0023 176.976 179.9979 -0.0324 0.0023 179.972 -179.9992 3.008 -0.0086 -177.0013 -179.99 0.0299 0.0194 -179.9608 179.9984 -1.3835 -0.009 178.6091 -179.9941 -0.0333 0.0133 179.9741 -179.9971 1.4225 -0.0025 -178.583 -179.992 0.0338 0.0135 -179.9607 0.0086 179.9755 -179.9614 0.0055 -0.0194 -179.9863 179.9609 -0.006 -179.9899 -0.0005 1.3666 -178.6439 -179.9903 -0.0089 -1.3767 178.6047 179.9952 0.0119 0.0057 -179.9776 179.9906 -0.0335 0.0091 179.9851 -0.0081 179.9721 -179.9691 0.011 -0.013 -179.9809 179.9614 -0.0064 -0.0014 -179.9816 179.9821 0.002 0.0019 179.9697 -179.9744 -0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12193 LenP2D= 39129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.56D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00803 0.00925 0.01530 0.01675 0.01887 0.01979 0.02049 0.02115 0.02154 0.02156 0.02157 0.02158 0.02158 0.02159 0.02163 0.02164 0.02169 0.02178 0.02192 0.02201 0.02202 0.02226 0.02229 0.02236 0.02258 0.02266 0.02285 0.02317 0.02347 0.02498 0.02595 0.03167 0.05989 0.15303 0.15767 0.15869 0.15939 0.15985 0.15996 0.15998 0.16000 0.16001 0.16003 0.16008 0.16021 0.16027 0.16077 0.16224 0.16458 0.21064 0.21522 0.21984 0.22328 0.22777 0.23268 0.23356 0.23508 0.23652 0.23747 0.23948 0.24645 0.24907 0.24974 0.25953 0.35044 0.35150 0.35168 0.35177 0.35209 0.35224 0.35253 0.35269 0.35274 0.35304 0.35350 0.35594 0.39064 0.39540 0.41907 0.42095 0.42561 0.42790 0.43176 0.43271 0.43874 0.45228 0.45631 0.45726 0.45905 0.45984 0.46081 0.46347 0.46471 0.46548 0.46713 0.46944 0.47293 0.47566 0.48082 0.48310 0.48399 0.49957 0.50895 0.54760 0.65084 0.79739 2.06963 RFO step: Lambda=-1.77905708D-07. 1 2 3 0.00148561 0.00000883 0.00000000 0.00000096 0.00000045 0.00000045 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 R40 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 2.68989 2.68318 2.66521 2.69616 2.68359 1.93074 1.92978 2.63619 1.92140 1.94052 2.66835 2.66359 2.66826 2.67561 2.06353 2.66900 2.66715 2.66527 2.66756 2.67425 2.06578 2.66631 2.06628 2.06966 2.67929 2.06987 2.69483 2.06643 2.68616 2.69832 2.66925 2.06514 2.67000 2.06481 2.66698 2.07180 2.66248 2.07232 2.07021 2.07105 2.07153 2.13769 2.04693 2.04114 1.99715 2.07774 2.12615 2.05331 2.10467 2.05054 2.12692 2.15352 2.02047 2.10787 2.07036 2.10022 2.11258 2.12389 2.03747 2.12075 2.14632 2.00681 2.12755 2.06373 2.08955 2.12988 2.07910 2.07811 2.12597 2.11583 2.08409 2.08298 2.08690 2.09516 2.10109 2.08879 2.10924 2.08515 2.08785 2.10766 2.08706 2.09840 2.11161 2.07316 2.06406 2.08742 2.13164 2.05951 2.08875 2.13492 2.08772 2.09671 2.09876 2.09562 2.08900 2.09852 2.11913 2.08236 2.08162 2.12082 2.08079 2.08147 -0.70443 2.48561 -0.60797 2.58292 0.44045 -2.75627 0.55632 -2.66013 -0.40898 2.77052 -2.88113 0.29838 -3.12301 0.02315 -0.23011 2.91605 3.12076 -0.01339 -0.07144 3.07759 3.11530 -0.03459 0.02282 -3.12707 -3.13143 0.00266 0.06795 -3.08114 -3.10495 0.03616 -0.01693 3.12418 -3.13266 0.01821 -0.04271 3.10815 3.11552 -0.03802 0.02313 -3.13040 3.10259 -0.03297 0.04093 -3.09462 -3.07638 0.06131 -0.00875 3.12894 0.03053 -3.13672 -3.10257 0.01337 -0.03340 3.13384 3.10869 -0.00726 -3.07328 0.03085 0.05901 -3.12005 3.10177 -0.04429 -0.04577 3.09135 3.10306 -0.03644 -0.00064 -3.14014 -3.12916 0.00285 0.01694 -3.13424 0.00806 3.13702 -3.12128 0.00769 -0.01963 3.13761 3.12598 0.00003 -0.01912 3.13510 3.12038 -0.00859 0.01536 3.14130 -3.11659 0.00935 -0.00002 0.00006 0.00005 0.00004 0.00000 -0.00002 -0.00002 0.00007 0.00000 -0.00003 -0.00008 -0.00001 -0.00003 -0.00006 0.00000 -0.00002 -0.00005 -0.00003 -0.00005 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00001 -0.00007 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00016 -0.00019 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00010 0.00007 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00008 0.00006 0.00003 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 -0.00006 0.00003 0.00003 0.00004 -0.00008 0.00004 0.00006 -0.00012 0.00006 -0.00002 0.00006 -0.00003 0.00003 -0.00005 0.00002 -0.00001 -0.00006 0.00007 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00004 -0.00003 0.00003 0.00000 0.00037 0.00032 -0.00127 -0.00141 0.00398 0.00315 -0.00388 -0.00350 0.00072 0.00085 0.00115 0.00128 0.00014 0.00034 -0.00157 -0.00137 0.00007 0.00006 0.00013 0.00012 0.00007 0.00009 0.00001 0.00003 -0.00109 -0.00108 -0.00024 -0.00023 0.00102 0.00082 0.00021 0.00001 -0.00025 -0.00025 -0.00010 -0.00011 0.00022 0.00013 0.00009 0.00001 0.00031 0.00045 -0.00009 0.00005 -0.00050 -0.00042 -0.00011 -0.00002 -0.00004 -0.00004 -0.00007 -0.00007 -0.00006 -0.00006 0.00014 0.00014 0.00010 -0.00003 0.00011 -0.00003 0.00051 0.00032 0.00037 0.00018 0.00005 0.00011 0.00018 0.00024 -0.00055 -0.00055 -0.00035 -0.00036 0.00006 -0.00005 0.00015 0.00004 0.00007 0.00009 -0.00001 0.00001 -0.00020 -0.00008 -0.00026 -0.00015 0.00016 0.00014 0.00016 0.00014 2.68997 2.68327 2.66514 2.69622 2.68366 1.93077 1.92980 2.63631 1.92145 1.94055 2.66829 2.66361 2.66832 2.67555 2.06356 2.66905 2.66706 2.66527 2.66758 2.67422 2.06578 2.66634 2.06628 2.06966 2.67916 2.06988 2.69483 2.06643 2.68620 2.69828 2.66932 2.06514 2.66996 2.06481 2.66693 2.07179 2.66249 2.07231 2.07021 2.07105 2.07119 2.13777 2.04676 2.04114 1.99704 2.07757 2.12626 2.05302 2.10472 2.05049 2.12692 2.15321 2.02071 2.10790 2.07034 2.10035 2.11247 2.12371 2.03760 2.12079 2.14663 2.00651 2.12756 2.06375 2.08953 2.12987 2.07909 2.07810 2.12599 2.11582 2.08408 2.08301 2.08686 2.09508 2.10121 2.08872 2.10927 2.08518 2.08789 2.10757 2.08710 2.09847 2.11149 2.07322 2.06404 2.08748 2.13160 2.05954 2.08871 2.13493 2.08772 2.09664 2.09883 2.09562 2.08900 2.09853 2.11912 2.08234 2.08166 2.12079 2.08082 2.08147 -0.70406 2.48593 -0.60925 2.58151 0.44443 -2.75312 0.55244 -2.66362 -0.40826 2.77138 -2.87998 0.29966 -3.12287 0.02349 -0.23168 2.91468 3.12083 -0.01332 -0.07132 3.07772 3.11537 -0.03450 0.02283 -3.12704 -3.13252 0.00158 0.06771 -3.08137 -3.10393 0.03698 -0.01673 3.12419 -3.13290 0.01796 -0.04281 3.10804 3.11573 -0.03788 0.02322 -3.13040 3.10290 -0.03252 0.04084 -3.09458 -3.07688 0.06089 -0.00885 3.12892 0.03049 -3.13677 -3.10263 0.01330 -0.03346 3.13378 3.10883 -0.00711 -3.07318 0.03081 0.05911 -3.12008 3.10229 -0.04397 -0.04539 3.09153 3.10310 -0.03634 -0.00046 -3.13990 -3.12971 0.00230 0.01659 -3.13460 0.00812 3.13697 -3.12113 0.00772 -0.01956 3.13770 3.12596 0.00004 -0.01931 3.13501 3.12012 -0.00873 0.01552 3.14144 -3.11643 0.00949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000028 0.007911 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.864159e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 5 8 6 9 15 35 36 16 37 38 7 10 7 11 23 13 17 14 18 12 24 12 25 26 15 27 16 28 19 20 21 29 22 30 21 31 22 32 33 34 1.4234 1.4199 1.4104 1.4267 1.4201 1.0217 1.0212 1.395 1.0168 1.0269 1.412 1.4095 1.412 1.4159 1.092 1.4124 1.4114 1.4104 1.4116 1.4152 1.0932 1.4109 1.0934 1.0952 1.4178 1.0953 1.426 1.0935 1.4215 1.4279 1.4125 1.0928 1.4129 1.0927 1.4113 1.0963 1.4089 1.0966 1.0955 1.096 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 5 6 15 15 35 16 16 37 1 1 7 2 2 7 5 5 6 1 1 13 2 2 14 5 5 12 6 6 12 10 10 11 8 8 15 9 9 16 3 3 13 4 4 14 8 8 21 9 9 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 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 22 22 22 8 9 35 36 36 37 38 38 7 10 10 7 11 11 6 23 23 13 17 17 14 18 18 12 24 24 12 25 25 11 26 26 15 27 27 16 28 28 13 19 19 14 20 20 21 29 29 22 30 30 21 31 31 22 32 32 19 33 33 20 34 34 118.6899 122.4805 117.2802 116.9486 114.428 119.046 121.8195 117.6461 120.5888 117.4871 121.8636 123.3873 115.7646 120.7718 118.6227 120.3337 121.0422 121.6898 116.7382 121.5099 122.9749 114.9819 121.8994 118.2429 119.7223 122.0331 119.1239 119.0669 121.8092 121.2283 119.4095 119.3461 119.5705 120.0436 120.3837 119.6786 120.8504 119.4701 119.6251 120.7598 119.5797 120.2297 120.9865 118.7833 118.2622 119.6004 122.1338 118.0013 119.6767 122.3217 119.6176 120.1324 120.2499 120.0701 119.6911 120.2365 121.4174 119.3105 119.2682 121.5139 119.2205 119.2596 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 5 5 9 9 6 6 35 35 36 36 37 37 38 38 1 1 10 10 1 1 7 7 2 2 11 11 2 2 7 7 1 1 17 17 1 1 13 13 2 2 18 18 2 2 14 14 5 5 24 24 6 6 25 25 8 8 27 27 9 9 28 28 3 3 13 13 4 4 14 14 8 8 29 29 9 9 30 30 15 15 31 31 16 16 32 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 20 20 20 5 5 8 8 6 6 9 9 15 15 15 15 16 16 16 16 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 7 10 13 17 7 11 14 18 13 19 13 19 14 20 14 20 6 23 6 23 12 24 12 24 5 23 5 23 12 25 12 25 15 27 15 27 21 29 21 29 16 28 16 28 22 30 22 30 11 26 11 26 10 26 10 26 3 19 3 19 4 20 4 20 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 -40.361 142.4152 -34.8343 147.9905 25.2361 -157.9227 31.875 -152.414 -23.4331 158.7391 -165.0765 17.0958 -178.9355 1.3263 -13.1842 167.0776 178.8064 -0.767 -4.0935 176.3332 178.4933 -1.9819 1.3073 -179.168 -179.4178 0.1524 3.8933 -176.5365 -177.9005 2.0719 -0.9701 179.0023 -179.4879 1.0432 -2.4471 178.0841 178.506 -2.1781 1.3253 -179.3588 177.7655 -1.8888 2.3453 -177.3089 -176.2633 3.5128 -0.5013 179.2749 1.7492 -179.7209 -177.764 0.766 -1.9134 179.5557 178.1149 -0.4159 -176.0862 1.7674 3.3808 -178.7656 177.7185 -2.5375 -2.6224 177.1216 177.7921 -2.0881 -0.0367 -179.9169 -179.2876 0.1632 0.9705 -179.5788 0.4616 179.7381 -178.836 0.4405 -1.125 179.7716 179.1052 0.0017 -1.0954 179.6278 178.7846 -0.4921 0.8803 179.9834 -178.5675 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 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5.969870 0.000000 3.739807 1.410367 5.830920 5.334073 2.428522 0.000000 2.462840 2.484869 5.004459 4.988661 1.412031 1.411984 0.000000 1.419876 5.288321 3.740726 5.287154 2.445961 4.311441 2.948631 0.000000 5.327760 1.426749 5.573350 3.727773 4.389374 2.487156 2.999162 5.298852 0.000000 2.421758 4.242183 6.245023 7.101816 1.409509 2.834159 2.466146 3.629982 5.196324 0.000000 4.237188 2.393706 6.767191 6.568251 2.814122 1.415871 2.458463 5.092293 3.703248 2.462483 0.000000 3.712503 3.692717 6.947234 7.350978 2.424289 2.437221 2.825121 4.807301 4.899356 1.415155 1.410949 0.000000 2.473417 5.060434 2.453051 4.292380 2.938535 4.247989 3.100459 1.412373 4.887224 4.043242 5.084940 4.993905 0.000000 5.004599 2.493053 4.232443 2.445976 4.309862 3.022844 3.060413 4.642893 1.410403 5.284767 4.282103 5.257044 3.947025 0.000000 3.758699 5.958844 1.420097 3.799872 4.324869 5.381047 4.293089 2.445699 5.475553 5.459539 6.338713 6.366257 1.417819 4.299618 0.000000 5.993799 3.781647 4.178546 1.395013 5.523223 4.427621 4.323227 5.357859 2.452458 6.604737 5.706127 6.667249 4.564811 1.426042 4.475891 0.000000 2.410672 6.363606 4.269599 5.838765 3.648990 5.490817 4.084004 1.411394 6.228445 4.819951 6.347470 6.055108 2.463845 5.556089 2.850350 6.030060 0.000000 6.535223 2.393622 6.643705 4.258008 5.641056 3.671698 4.231459 6.482365 1.411613 6.442525 4.785218 6.062212 6.139200 2.466988 6.590505 2.863145 7.257921 0.000000 4.235688 6.927029 2.470221 4.510294 5.105577 6.364727 5.137588 2.816762 6.370030 6.321075 7.388893 7.361439 2.453658 5.259052 1.421452 5.241968 2.462767 7.343621 0.000000 7.094965 4.235905 5.522393 2.456817 6.567511 5.186577 5.255247 6.534968 2.812562 7.631336 6.464035 7.569201 5.887919 2.456286 5.786196 1.427888 7.092445 2.462201 6.389334 0.000000 3.701777 7.096067 3.752598 5.485050 4.822768 6.400997 5.041888 2.423875 6.699799 6.042318 7.380453 7.215719 2.818822 5.809054 2.448504 5.963656 1.412505 7.647677 1.411304 7.013621 0.000000 7.317048 3.690225 6.597372 3.737281 6.605161 4.873624 5.206867 7.010442 2.421100 7.549781 6.070301 7.300153 6.545261 2.820722 6.700914 2.457637 7.632407 1.412904 7.333517 1.408923 7.772915 0.000000 2.702742 2.761827 4.550773 4.269500 2.177995 2.185467 1.091972 2.723821 2.753841 3.450257 3.451753 3.916257 2.850043 2.603807 3.793864 3.641537 3.630908 3.870250 4.482009 4.543569 4.407124 4.626585 0.000000 2.627510 5.335274 6.696274 7.930521 2.170161 3.926970 3.448120 3.895253 6.265204 1.093165 3.461605 2.199717 4.442243 6.269860 5.838437 7.546660 4.960244 7.520624 6.606853 8.626190 6.224158 8.602224 4.340313 0.000000 5.330478 2.579690 7.549206 7.069490 3.907266 2.169000 3.439477 6.154795 3.954335 3.461090 1.093429 2.193793 6.056686 4.720434 7.251731 6.108934 7.413926 4.845324 8.351009 6.722034 8.409667 6.179201 4.343821 4.379984 0.000000 4.591935 4.561197 7.854279 8.349223 3.418421 3.428626 3.920257 5.747561 5.840385 2.173550 2.169084 1.095217 5.937136 6.248567 7.313597 7.666511 6.981289 6.951093 8.327643 8.550242 8.169886 8.228910 5.011175 2.532963 2.524172 0.000000 2.719178 4.515997 2.690198 4.287409 2.683357 3.670562 2.790140 2.177980 4.491731 3.566035 4.362407 4.315614 1.095329 3.600539 2.186530 4.428444 3.450930 5.841211 3.450248 5.794924 3.913962 6.369755 2.842516 4.062018 5.269546 5.215645 0.000000 4.304229 2.760010 3.511884 2.678810 3.647363 2.790799 2.624849 3.923047 2.183291 4.588912 3.928444 4.691082 3.073468 1.093507 3.562205 2.182589 4.988571 3.456555 4.698479 3.447176 5.295514 3.913706 2.355823 5.504098 4.508366 5.675597 2.572537 0.000000 2.609779 6.812404 5.361896 6.771039 3.919880 5.884953 4.483837 2.170262 6.798582 4.977654 6.656333 6.259115 3.445814 6.303232 3.942933 6.839454 1.092825 7.761804 3.462008 7.802868 2.198076 8.212154 4.105661 5.005081 7.732862 7.132373 4.340536 5.804433 0.000000 7.020761 2.579089 7.647749 5.350285 6.028416 3.906756 4.658434 7.151246 2.171139 6.682922 4.824413 6.148002 6.942647 3.447736 7.515861 3.955533 7.933534 1.092653 8.255056 3.462014 8.444773 2.200240 4.446459 7.766197 4.719915 6.947763 6.613200 4.346559 8.330020 0.000000 5.331833 7.745197 2.712086 4.649180 6.177908 7.299770 6.126465 3.913009 7.045542 7.395095 8.367965 8.401752 3.449024 5.853017 2.187956 5.586402 3.452854 7.919338 1.096350 6.652328 2.180073 7.727868 5.408119 7.685563 9.295407 9.370453 4.360537 5.379464 4.367456 8.882385 0.000000 7.946662 5.332146 5.883625 2.700257 7.530295 6.265965 6.256681 7.257286 3.909104 8.642862 7.551738 8.635455 6.570299 3.451714 6.256798 2.189213 7.682295 3.452313 6.722458 1.096622 7.423162 2.178011 5.476325 9.612593 7.811563 9.624032 6.567298 4.356161 8.414313 4.367692 6.813942 0.000000 4.578290 8.020091 4.635062 6.238839 5.767319 7.363598 5.991193 3.417924 7.576040 6.975946 8.362448 8.181567 3.914311 6.718053 3.438226 6.753774 2.170337 8.422209 2.168798 7.692663 1.095509 8.462317 5.305260 7.101903 9.396678 9.127781 5.009419 6.291534 2.530262 9.201962 2.499235 8.005103 0.000000 8.304342 4.561156 7.599975 4.619989 7.596286 5.809574 6.191759 8.012981 3.415860 8.522649 6.954250 8.221407 7.599331 3.916652 7.711904 3.446740 8.558646 2.170083 8.261552 2.166936 8.667711 1.095955 5.605408 9.582521 6.976546 9.120612 7.457009 5.009527 9.087439 2.532346 8.598187 2.496848 9.287514 0.000000 5.030274 6.016212 1.021706 3.495778 5.132124 5.609341 4.954573 4.043579 5.511881 5.978936 6.395635 6.562008 2.644627 4.204357 2.095375 4.337219 4.827639 6.667780 3.350251 5.732371 4.528719 6.734213 4.699560 6.429216 7.111497 7.394150 2.466293 3.350927 5.901418 7.641986 3.684638 6.180042 5.479530 7.770091 0.000000 5.795981 7.148341 1.021197 3.591084 6.197656 6.832138 5.993080 4.528976 6.419304 7.228672 7.785610 7.960766 3.345391 5.042576 2.091399 4.758315 4.830021 7.396019 2.646993 6.006689 4.045408 7.195128 5.477081 7.632077 8.555547 8.857938 3.680657 4.423954 5.911775 8.433483 2.466177 6.199095 4.757447 8.141344 1.717467 0.000000 7.068155 5.827010 3.744291 1.016763 6.928224 6.304100 5.946763 6.077434 4.535751 8.093073 7.558329 8.360208 5.109796 3.360477 4.416032 2.087382 6.470003 4.836461 4.913781 2.645230 5.938210 4.044585 5.163515 8.908532 8.033727 9.362580 5.203863 3.690647 7.394963 5.917860 4.836136 2.454235 6.566824 4.753494 4.131714 3.865688 0.000000 5.579477 5.100774 2.190898 1.026881 5.489003 5.225804 4.706003 4.578619 4.083422 6.616246 6.395432 7.004249 3.462164 2.689198 2.860369 2.123938 5.159295 4.873614 3.692127 3.388087 4.769887 4.570737 4.044850 7.354345 7.002550 7.992542 3.499652 2.498508 6.158859 5.946728 3.878363 3.712194 5.588319 5.520567 2.515665 2.647095 1.748494 0.000000 0.3118489 0.2581228 0.1593908 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= 249 249 249 249 249 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11999 LenP2D= 38367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.82D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 250 250 250 250 250 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.819758639783 -953.938569743207 -0.118811103423 -954.139515789722 -0.200946046516 -953.834597851160 0.304917938562 -954.157397210919 -0.322799359759 -954.189308589641 -0.031911378721 -954.189582227913 -0.000273638273 -954.189597648265 -0.000015420352 -954.189496130372 0.000101517893 -954.189493392206 0.000002738166 -954.189497142395 -0.000003750189 -954.189497120127 0.000000022269 -954.189497170393 -0.000000050266 -954.189497173264 -0.000000002871 -954.189497173372 -0.000000000108 -954.189497173378 -0.000000000006 -954.189497173 16 9.508552038885e+02 -5.663122238258e+03 2.038429656624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 4160749568 MDV= 3652417522 LenX= 3652417522 LenY= 3652353577 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.96665059e-02 -1.53437897e+00 -1.41615592e+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 37 38 8 8 7 7 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 -0.020228479 0.032775743 0.011309911 0.033507049 0.013730205 0.013406864 -0.005674855 0.006420764 0.008886341 0.006035211 0.006711121 0.009350974 -0.001123911 -0.002779088 -0.000625459 -0.021887238 0.008377262 -0.008156906 0.008218348 -0.007483314 0.011877230 -0.000256583 -0.030793697 -0.003029081 -0.002429927 -0.002325748 -0.000561771 -0.013151277 0.017502907 -0.011117227 0.015677704 0.011108279 -0.006668782 0.000485841 0.005685029 0.000183912 0.002888329 0.007047097 -0.010448117 -0.004421620 0.000915288 -0.015986917 0.010561932 -0.014823820 -0.026919300 -0.011140962 -0.016428278 -0.028753354 -0.008650555 0.009487423 0.018534831 0.011526548 0.002985750 0.022967532 -0.006709550 -0.016961598 0.011464385 0.006908071 -0.016522202 0.011842489 -0.001813718 -0.003494218 -0.001405112 0.002392744 -0.004920154 -0.000273798 -0.000342781 -0.005248457 0.000976889 -0.006440588 -0.000453661 -0.000389307 0.006254727 -0.000258439 -0.000445006 0.000174225 0.004716168 -0.003376693 0.002656155 0.004908175 -0.002724123 -0.002683419 0.005166694 -0.002523677 -0.000377864 0.005194580 0.003298704 0.000260034 0.005373937 0.003202153 0.000352774 -0.006549301 -0.001795626 -0.000324350 -0.006488006 -0.001787014 -0.002359884 -0.002923792 0.004744489 0.002322984 -0.003038350 0.004612283 0.001010994 -0.000505722 -0.003047946 0.000559208 -0.002765317 -0.001791725 -0.000629472 -0.002792722 -0.001798550 -0.001145844 -0.000550536 -0.003033497 0.033507049 0.010134821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.218251575294 -954.218279632546 -0.000028057251 -954.218279251530 0.000000381016 -954.218279856357 -0.000000604827 -954.218279871494 -0.000000015138 -954.218279878312 -0.000000006818 -954.218279878526 -0.000000000214 -954.218279878533 -0.000000000007 -954.218279878531 0.000000000002 -954.218279879 9 9.494323243644e+02 -5.581472979366e+03 1.998371218555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 4160749568 MDV= 3652417522 LenX= 3652417522 LenY= 3652353577 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V -18.800990 -18.796468 -14.028800 -13.993226 -9.971492 -9.969891 -9.969368 -9.963493 -9.958444 -9.946138 -9.914860 -9.912444 -9.910351 -9.908517 -9.906498 -9.904072 -9.903102 -9.902668 -9.898977 -9.892769 -9.889858 -9.885874 -0.981656 -0.975628 -0.857362 -0.829045 -0.784302 -0.768978 -0.752154 -0.696595 -0.684493 -0.680575 -0.669149 -0.659458 -0.646175 -0.586132 -0.574139 -0.560279 -0.548041 -0.536510 -0.528290 -0.503686 -0.486858 -0.481320 -0.463903 -0.454005 -0.443181 -0.434629 -0.430093 -0.422326 -0.415755 -0.409822 -0.392665 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15.954591 15.954498 15.954613 15.956341 15.953539 15.955276 15.954655 2.537048 2.556809 1.833917 1.835687 1.581068 1.613169 1.623300 1.744197 1.681280 1.658535 1.693718 1.705800 1.761075 1.635119 1.640531 1.554152 1.504950 1.568835 1.558417 1.473766 1.357215 1.518261 1.295692 1.248423 1.322366 1.527427 1.380803 1.499722 1.632431 1.480367 1.405399 1.206539 1.268205 1.234511 1.362536 1.367501 1.409871 1.357802 1.475668 1.420213 1.377640 1.383073 1.552563 1.577645 1.489102 1.841682 1.653852 1.503083 1.369297 1.259481 1.340343 1.589934 1.564971 1.663293 1.492201 1.410310 1.526566 1.512304 1.621843 1.578802 1.677350 1.263620 2.198361 2.098123 1.347904 1.589168 1.306507 1.627147 1.696551 1.741096 1.441290 1.418036 1.326636 1.280541 1.302844 1.348195 1.351327 1.369636 1.515249 1.468620 1.545055 1.601766 2.024051 2.242383 1.938976 1.771201 1.537539 1.283059 1.026239 1.300643 1.268889 1.171743 1.504895 1.289796 1.235263 1.191214 1.375533 1.436996 1.546585 1.298831 1.243126 1.292626 1.375130 1.324185 1.594469 1.690579 1.648865 1.989471 1.585516 1.526251 1.594337 1.812181 1.718470 1.754087 1.956219 1.678760 1.593612 2.138576 1.780488 2.008009 1.700621 1.856770 1.906540 2.139739 2.008170 1.958791 2.138227 1.955059 1.776820 2.124332 1.760961 1.687751 2.114562 1.869587 1.908008 1.913592 1.992574 1.973798 2.051907 2.128267 2.258562 2.168531 2.007476 1.835331 2.342830 2.166103 2.311585 3.337035 2.976230 2.241461 2.965123 2.163802 2.050777 2.260431 2.250951 2.046023 2.148806 2.275551 2.188082 2.510391 2.767312 2.619483 2.351027 2.315410 2.484219 2.429526 2.772627 2.782684 2.898107 2.865286 2.911411 2.771761 2.864793 2.787859 2.905851 2.897245 2.877867 2.912868 2.953111 2.748577 2.841171 2.661282 2.891099 2.891501 2.886897 2.956477 3.013450 3.055043 3.003206 2.754604 2.662188 2.660477 2.837086 2.762597 2.736635 2.663091 2.894858 2.836856 2.777428 2.788692 2.850440 3.121460 3.215037 2.969254 3.318941 3.520961 5.463566 5.533894 57.407335 57.408708 57.407640 57.406540 57.404720 57.405743 57.404618 57.405167 57.405597 57.393868 57.394106 57.394340 57.397433 57.402128 57.399374 57.382719 57.383023 57.382229 80.071555 80.069288 105.840851 105.838937 9.494323243644D+02 PT10237.600S 2017-05-30T23:54:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N 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 -0.285351 -0.284671 -0.713896 -0.713095 0.357713 0.329269 -0.501459 0.346966 0.372944 -0.422236 -0.416306 -0.160599 -0.550959 -0.550100 0.581948 0.580016 -0.431168 -0.436815 -0.468427 -0.470097 -0.164418 -0.165041 0.311210 0.263189 0.259494 0.235067 0.248004 0.253201 0.255571 0.260075 0.222423 0.223618 0.227700 0.228969 0.288087 0.299399 0.300312 0.289465 0.00000 -9.96989 -9.96937 -9.96349 -9.95844 -9.94614 -9.91486 -9.91244 -9.91035 -9.90852 -9.90650 -9.90407 -9.90310 -9.90267 -9.89898 -9.89277 -9.88986 -9.88587 -0.98166 -0.97563 -0.85736 -0.82905 -0.78430 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.86426 0.23368 0.11050 0.25792 1.17444 0.81407 0.76769 0.32912 0.81308 0.91466 0.82570 0.06097 -0.16268 -0.02407 1.17445 0.81408 0.76938 0.31982 0.85942 0.89164 0.79925 -0.06778 -0.13848 0.07441 1.17432 0.81415 0.74622 0.55160 0.84100 0.90590 0.89053 0.21493 0.08221 0.20259 1.17430 0.81417 0.74367 0.55020 0.87708 0.92177 0.84360 0.17460 0.10912 0.23453 1.17431 0.81417 0.74297 0.54937 0.84187 0.91763 0.87773 0.21239 0.17513 0.13130 1.17430 0.81419 0.74249 0.54197 0.87140 0.92208 0.84372 0.13740 0.17284 0.22352 1.17443 0.81415 0.75795 0.51289 0.81217 0.91268 0.87481 0.20390 0.00658 0.09089 1.17443 0.81416 0.75743 0.50909 0.88073 0.91265 0.80697 0.15533 -0.04724 0.19797 0.50904 0.16217 0.51137 0.23002 0.51128 0.23000 0.51540 0.25513 0.51191 0.22130 0.51429 0.23381 0.51111 0.22890 0.51189 0.23343 0.51477 0.26092 0.51516 0.26976 0.51572 0.25822 0.51643 0.26345 0.49511 0.19671 0.49603 0.20074 0.49829 0.21202 0.47958 0.13735 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 38 O O N N 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 -0.307462 -0.309452 -0.722809 -0.741387 0.328538 0.367265 -0.504006 0.358742 0.373924 -0.412276 -0.418694 -0.163452 -0.523932 -0.525254 0.487030 0.503807 -0.423451 -0.443040 -0.436864 -0.443920 -0.160463 -0.161524 0.328792 0.258609 0.258720 0.229472 0.266786 0.251903 0.259988 0.254680 0.224303 0.215087 0.226063 0.220117 0.308177 0.303228 0.289685 0.383070 0.00000 -7.94208769e-01 -1.53225403e+00 -1.11787648e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0187 -3.8946 -2.8414 5.2265 -132.4722 -104.9964 -121.8680 4.8751 5.2721 2.7935 -12.6933 14.7824 -2.0891 4.8751 5.2721 2.7935 6.9896 -32.0163 -1.7712 -14.2737 -24.3870 41.8612 -26.1933 -15.6110 -39.5556 -11.3992 -4798.1552 -3232.4744 -629.0993 24.6519 -23.7372 21.7809 -65.5944 -46.1127 -12.5211 -1291.1567 -858.6485 -729.4780 -79.5803 20.7407 68.6915 0 -954.2182799 4.017E-9 3.617E-5 -9.4371689,10.9903687,-1.5531998,3.6245473,3.9196609,2.0768979 C01 [X(C18H16N2O2)] -0.7942088 -1.532254 -1.1178765 @ -0.000033442 0.000117228 -0.000022232 0.000071266 0.000038616 0.000104940 -0.000016240 -0.000038447 -0.000012291 -0.000024534 -0.000026585 -0.000068454 0.000066565 -0.000061216 0.000043690 -0.000086776 0.000075283 -0.000093590 -0.000050030 0.000015685 -0.000004746 -0.000007101 -0.000114424 0.000014688 0.000009662 -0.000088602 -0.000041461 0.000044648 0.000009102 -0.000010317 0.000021377 -0.000062837 0.000006766 -0.000048854 0.000003189 0.000011801 -0.000001053 -0.000029060 -0.000007158 0.000015687 -0.000047563 0.000016377 0.000005330 0.000062109 0.000024835 0.000049998 0.000114416 0.000062611 0.000032293 0.000033527 -0.000028039 -0.000044857 0.000004256 -0.000031953 0.000003757 0.000012863 0.000009749 -0.000034070 0.000007649 -0.000017427 -0.000001270 -0.000024760 -0.000008944 0.000015585 0.000003358 0.000011485 0.000020157 -0.000005169 -0.000010777 0.000004408 -0.000003325 0.000002414 -0.000010384 -0.000001986 -0.000002034 -0.000002506 -0.000009942 -0.000000038 -0.000011871 -0.000003868 -0.000002659 -0.000002535 0.000008162 0.000009275 -0.000000695 -0.000007055 -0.000006768 -0.000000199 -0.000006111 -0.000005079 0.000013847 0.000009146 0.000003191 -0.000006980 0.000009864 0.000010213 0.000002565 0.000008794 -0.000008120 -0.000008130 0.000002637 -0.000006996 0.000008759 -0.000003243 0.000025886 0.000004991 0.000021560 -0.000001038 -0.000014116 -0.000007616 0.000006710 0.000014749 -0.000015635 0.000025491 276.2047999999998 AuxInfo=1/0/N:21,22,12,19,20,17,18,10,11,13,14,7,15,16,8,9,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)/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:38OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s1;s2;s5;s6;s10s11;s8;s9;s3s13;s4s14;s8;s9;s15;s16;s17s19;s18s20;s7;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000066342 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,12,19,20,17,18,10,11,13,14,7,15,16,8,9,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)/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:38OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s1;s2;s5;s6;s10s11;s8;s9;s3s13;s4s14;s8;s9;s15;s16;s17s19;s18s20;s7;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11578.inp" -scrdir="/scratch/" chk=000066342-Freq.chk nprocshared=8 mem=31GB #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 000066342 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000233 0.000049 0.047056 0.013895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.275623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.4512085481 252 592 252 77 77 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 38 38 38 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 0 276.2047999999998 AuxInfo=1/0/N:21,22,12,19,20,17,18,10,11,13,14,7,15,16,8,9,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)/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:38OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s1;s2;s5;s6;s10s11;s8;s9;s3s13;s4s14;s8;s9;s15;s16;s17s19;s18s20;s7;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.945565 0.000000 4.925713 6.206300 0.000000 6.192183 4.938164 3.214570 0.000000 1.423429 3.748018 5.222282 5.969871 0.000000 3.739807 1.410367 5.830920 5.334073 2.428522 0.000000 2.462839 2.484869 5.004459 4.988661 1.412031 1.411984 0.000000 1.419875 5.288320 3.740726 5.287153 2.445961 4.311441 2.948631 0.000000 5.327759 1.426749 5.573350 3.727773 4.389374 2.487155 2.999162 5.298852 0.000000 2.421758 4.242182 6.245023 7.101816 1.409509 2.834160 2.466146 3.629982 5.196324 0.000000 4.237188 2.393707 6.767191 6.568251 2.814122 1.415872 2.458463 5.092293 3.703249 2.462483 0.000000 3.712503 3.692717 6.947233 7.350978 2.424289 2.437221 2.825121 4.807301 4.899355 1.415154 1.410948 0.000000 2.473417 5.060434 2.453051 4.292380 2.938535 4.247989 3.100459 1.412373 4.887224 4.043243 5.084941 4.993905 0.000000 5.004598 2.493052 4.232443 2.445977 4.309862 3.022843 3.060413 4.642893 1.410402 5.284767 4.282103 5.257043 3.947025 0.000000 3.758699 5.958843 1.420096 3.799871 4.324869 5.381047 4.293089 2.445699 5.475553 5.459540 6.338713 6.366256 1.417819 4.299618 0.000000 5.993798 3.781646 4.178546 1.395013 5.523223 4.427621 4.323227 5.357859 2.452458 6.604737 5.706127 6.667248 4.564811 1.426042 4.475890 0.000000 2.410672 6.363606 4.269599 5.838765 3.648990 5.490817 4.084004 1.411394 6.228444 4.819951 6.347471 6.055108 2.463844 5.556089 2.850351 6.030060 0.000000 6.535222 2.393623 6.643705 4.258008 5.641056 3.671697 4.231459 6.482364 1.411613 6.442526 4.785219 6.062211 6.139200 2.466988 6.590505 2.863144 7.257921 0.000000 4.235687 6.927028 2.470220 4.510294 5.105577 6.364726 5.137588 2.816761 6.370029 6.321075 7.388893 7.361439 2.453657 5.259052 1.421452 5.241968 2.462767 7.343621 0.000000 7.094965 4.235905 5.522393 2.456818 6.567511 5.186577 5.255248 6.534967 2.812562 7.631336 6.464036 7.569201 5.887919 2.456286 5.786196 1.427888 7.092445 2.462201 6.389334 0.000000 3.701776 7.096067 3.752598 5.485050 4.822768 6.400997 5.041887 2.423875 6.699799 6.042318 7.380453 7.215719 2.818821 5.809055 2.448504 5.963656 1.412505 7.647678 1.411304 7.013621 0.000000 7.317048 3.690226 6.597372 3.737281 6.605162 4.873625 5.206868 7.010442 2.421100 7.549781 6.070302 7.300153 6.545261 2.820722 6.700914 2.457636 7.632408 1.412904 7.333517 1.408923 7.772916 0.000000 2.702741 2.761827 4.550772 4.269500 2.177995 2.185467 1.091972 2.723820 2.753841 3.450257 3.451753 3.916257 2.850043 2.603807 3.793864 3.641537 3.630908 3.870251 4.482008 4.543570 4.407124 4.626586 0.000000 2.627511 5.335273 6.696273 7.930521 2.170161 3.926970 3.448119 3.895253 6.265204 1.093165 3.461605 2.199717 4.442244 6.269860 5.838437 7.546660 4.960245 7.520624 6.606854 8.626191 6.224159 8.602224 4.340313 0.000000 5.330478 2.579690 7.549205 7.069490 3.907266 2.169000 3.439477 6.154795 3.954335 3.461090 1.093429 2.193793 6.056687 4.720434 7.251731 6.108933 7.413926 4.845325 8.351009 6.722034 8.409667 6.179202 4.343822 4.379984 0.000000 4.591935 4.561197 7.854279 8.349223 3.418421 3.428626 3.920257 5.747561 5.840385 2.173549 2.169083 1.095217 5.937136 6.248567 7.313597 7.666511 6.981289 6.951093 8.327642 8.550242 8.169886 8.228910 5.011175 2.532963 2.524172 0.000000 2.719178 4.515996 2.690198 4.287408 2.683358 3.670562 2.790140 2.177979 4.491730 3.566036 4.362407 4.315614 1.095330 3.600539 2.186530 4.428444 3.450930 5.841211 3.450247 5.794924 3.913962 6.369755 2.842516 4.062019 5.269546 5.215646 0.000000 4.304228 2.760010 3.511883 2.678810 3.647363 2.790800 2.624850 3.923047 2.183291 4.588912 3.928444 4.691082 3.073468 1.093508 3.562205 2.182589 4.988571 3.456556 4.698479 3.447176 5.295515 3.913707 2.355824 5.504098 4.508366 5.675597 2.572537 0.000000 2.609780 6.812404 5.361896 6.771039 3.919880 5.884953 4.483837 2.170262 6.798582 4.977654 6.656333 6.259115 3.445813 6.303232 3.942933 6.839454 1.092825 7.761804 3.462008 7.802868 2.198075 8.212155 4.105661 5.005082 7.732862 7.132373 4.340536 5.804434 0.000000 7.020760 2.579090 7.647749 5.350285 6.028417 3.906755 4.658435 7.151246 2.171139 6.682922 4.824414 6.148002 6.942647 3.447736 7.515860 3.955533 7.933534 1.092653 8.255056 3.462015 8.444773 2.200240 4.446459 7.766198 4.719915 6.947763 6.613200 4.346559 8.330020 0.000000 5.331832 7.745197 2.712086 4.649179 6.177908 7.299770 6.126465 3.913008 7.045541 7.395095 8.367965 8.401752 3.449024 5.853017 2.187956 5.586402 3.452854 7.919338 1.096350 6.652327 2.180073 7.727867 5.408119 7.685563 9.295407 9.370453 4.360537 5.379464 4.367456 8.882385 0.000000 7.946662 5.332146 5.883626 2.700258 7.530295 6.265965 6.256681 7.257286 3.909104 8.642862 7.551738 8.635454 6.570299 3.451715 6.256798 2.189213 7.682296 3.452312 6.722458 1.096622 7.423163 2.178011 5.476325 9.612593 7.811563 9.624031 6.567297 4.356161 8.414314 4.367692 6.813941 0.000000 4.578289 8.020091 4.635062 6.238838 5.767319 7.363598 5.991193 3.417924 7.576040 6.975946 8.362448 8.181566 3.914311 6.718053 3.438226 6.753773 2.170337 8.422208 2.168798 7.692663 1.095509 8.462317 5.305259 7.101904 9.396678 9.127781 5.009419 6.291534 2.530262 9.201961 2.499234 8.005103 0.000000 8.304341 4.561156 7.599975 4.619989 7.596286 5.809573 6.191760 8.012980 3.415860 8.522649 6.954251 8.221407 7.599330 3.916652 7.711904 3.446739 8.558646 2.170083 8.261551 2.166936 8.667712 1.095955 5.605408 9.582521 6.976546 9.120611 7.457008 5.009527 9.087439 2.532346 8.598186 2.496847 9.287513 0.000000 5.030274 6.016212 1.021706 3.495777 5.132124 5.609341 4.954573 4.043579 5.511881 5.978937 6.395635 6.562008 2.644628 4.204357 2.095375 4.337219 4.827639 6.667780 3.350251 5.732371 4.528719 6.734213 4.699560 6.429217 7.111496 7.394150 2.466293 3.350927 5.901419 7.641986 3.684639 6.180042 5.479531 7.770091 0.000000 5.795981 7.148340 1.021197 3.591083 6.197656 6.832138 5.993080 4.528976 6.419303 7.228672 7.785610 7.960765 3.345390 5.042576 2.091399 4.758315 4.830021 7.396019 2.646993 6.006689 4.045409 7.195127 5.477081 7.632077 8.555547 8.857938 3.680656 4.423953 5.911775 8.433483 2.466178 6.199095 4.757447 8.141343 1.717466 0.000000 7.068155 5.827010 3.744291 1.016764 6.928224 6.304100 5.946763 6.077433 4.535751 8.093074 7.558330 8.360207 5.109796 3.360477 4.416032 2.087383 6.470003 4.836461 4.913781 2.645229 5.938211 4.044585 5.163515 8.908533 8.033727 9.362580 5.203863 3.690647 7.394963 5.917859 4.836136 2.454235 6.566823 4.753494 4.131714 3.865688 0.000000 5.579476 5.100774 2.190898 1.026880 5.489004 5.225804 4.706003 4.578619 4.083421 6.616246 6.395433 7.004249 3.462164 2.689198 2.860368 2.123938 5.159296 4.873614 3.692127 3.388086 4.769888 4.570737 4.044850 7.354346 7.002549 7.992542 3.499651 2.498508 6.158859 5.946728 3.878363 3.712193 5.588318 5.520567 2.515665 2.647096 1.748494 0.000000 C18H16N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:21,22,12,19,20,17,18,10,11,13,14,7,15,16,8,9,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)/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:38OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s1;s2;s5;s6;s10s11;s8;s9;s3s13;s4s14;s8;s9;s15;s16;s17s19;s18s20;s7;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118489 0.2581228 0.1593908 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= 13530 NPrTT= 69888 LenC2= 11999 LenP2D= 38367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.82D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 250 250 250 250 250 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.878313972059 -954.003380409055 -0.125066436995 -954.164116176541 -0.160735767487 -954.184973009413 -0.020856832872 -954.216282546577 -0.031309537164 -954.218075513017 -0.001792966440 -954.218145363585 -0.000069850568 -954.218171813362 -0.000026449777 -954.218276438197 -0.000104624835 -954.218275724982 0.000000713215 -954.218276916114 -0.000001191132 -954.218276956349 -0.000000040235 -954.218276975480 -0.000000019131 -954.218276976850 -0.000000001370 -954.218276976948 -0.000000000098 -954.218276976920 0.000000000028 -954.218276977 16 9.494323716679e+02 -5.581472974746e+03 1.998371117554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429475. IVT= 213082 IEndB= 213082 NGot= 4160749568 MDV= 3652417106 LenX= 3652417106 LenY= 3652353161 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227663. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 6.30D+02 9.75D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.47D+02 1.84D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 6.62D-01 7.25D-02. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.46D-04 1.22D-03. 85 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 9.94D-08 1.74D-05. 10 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 9.71D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.73D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 554 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.903 -1.880 278.026 -3.124 7.793 145.277 427.290 -12.699 543.737 -10.776 3.541 288.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2778.900S 2017-05-31T00:00:31.000+02:00 -18.80100 -18.79647 -14.02880 -13.99322 -9.97150 -9.96990 -9.96937 -9.96350 -9.95844 -9.94613 -9.91486 -9.91244 -9.91035 -9.90852 -9.90650 -9.90407 -9.90311 -9.90267 -9.89898 -9.89277 -9.88985 -9.88587 -0.98166 -0.97563 -0.85736 -0.82904 -0.78430 -0.76898 -0.75215 -0.69660 -0.68450 -0.68058 -0.66915 -0.65946 -0.64618 -0.58613 -0.57414 -0.56028 -0.54804 -0.53651 -0.52829 -0.50369 -0.48686 -0.48132 -0.46390 -0.45400 -0.44318 -0.43463 -0.43009 -0.42233 -0.41576 -0.40983 -0.39267 -0.39062 -0.39017 -0.37564 -0.36125 -0.35604 -0.34733 -0.34352 -0.33694 -0.33517 -0.32974 -0.32293 -0.31768 -0.31131 -0.30214 -0.29816 -0.28480 -0.26729 -0.25395 -0.23378 -0.22216 -0.20027 -0.19112 -0.18578 -0.16358 -0.05035 -0.03834 -0.03207 -0.02527 -0.01718 -0.00627 0.03589 0.05781 0.07435 0.07766 0.08218 0.09277 0.09383 0.10408 0.11343 0.11843 0.12594 0.13237 0.13443 0.14325 0.14707 0.15063 0.15313 0.15965 0.16252 0.16849 0.18141 0.18949 0.19681 0.20601 0.20840 0.21032 0.21930 0.22292 0.23789 0.24013 0.25072 0.26434 0.27088 0.27575 0.27665 0.28260 0.28790 0.29333 0.29984 0.30348 0.31000 0.32072 0.32353 0.33608 0.34371 0.34399 0.35003 0.35196 0.35682 0.35888 0.36082 0.36578 0.37152 0.37565 0.37602 0.37991 0.38633 0.38920 0.39432 0.39897 0.40369 0.40827 0.41140 0.41426 0.41878 0.42231 0.42619 0.43300 0.43928 0.44422 0.45218 0.45486 0.46488 0.46775 0.47661 0.49710 0.50921 0.51573 0.52496 0.52954 0.53957 0.54976 0.56323 0.59327 0.59867 0.60801 0.61553 0.62045 0.62579 0.62783 0.63848 0.63954 0.64657 0.66252 0.66521 0.68132 0.68556 0.69112 0.70799 0.70919 0.71930 0.73254 0.75087 0.77170 0.79506 0.83623 0.87368 0.88170 0.89779 0.89851 0.91029 0.91821 0.92553 0.94025 0.94296 0.96643 0.97157 0.97819 0.98610 0.99232 1.01175 1.02720 1.04668 1.04768 1.05828 1.06903 1.09930 1.10767 1.13974 1.14638 1.15451 1.18094 1.18971 1.23749 1.24533 1.27902 1.29824 1.33079 1.34982 1.35838 1.43427 1.43794 1.48203 1.49614 1.52645 1.78098 1.84290 22.26470 22.29652 22.31732 22.52771 22.53078 22.54903 22.55394 22.55748 22.56996 22.64011 22.64955 22.65907 22.67707 22.68939 22.69967 22.76696 22.77302 22.78694 31.48579 31.53329 41.56521 41.59477 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 38 O O N N 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 -0.307430 -0.309442 -0.722792 -0.741437 0.328515 0.367286 -0.504026 0.358587 0.373917 -0.412238 -0.418698 -0.163378 -0.523766 -0.525169 0.487020 0.503938 -0.423406 -0.443113 -0.436910 -0.444036 -0.160484 -0.161458 0.328765 0.258594 0.258716 0.229448 0.266744 0.251828 0.259978 0.254688 0.224319 0.215129 0.226077 0.220087 0.308171 0.303223 0.289686 0.383066 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 N N C C C C C C C C C C C C C C C C C C -0.307430 -0.309442 -0.111398 -0.068685 0.328515 0.367286 -0.175261 0.358587 0.373917 -0.153644 -0.159982 0.066070 -0.257022 -0.273341 0.487020 0.503938 -0.163429 -0.188426 -0.212591 -0.228907 0.065593 0.058629 0.00000 8.14814857e-01 -1.60463157e+00 9.94685066e-01 2.34902540e+02 -1.88045461e+00 2.78025794e+02 -3.12444128e+00 7.79286317e+00 1.45276763e+02 -7.3828 -0.0001 0.0005 0.0007 3.4622 7.0238 31.2708 38.6810 51.4209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2034 38.6545 51.4131 60.0417 86.2506 98.0221 174.9153 211.8292 216.3481 231.2505 234.7659 241.3959 288.2302 295.5613 306.4901 338.8864 379.7667 400.9036 406.3194 440.2422 447.5698 451.7385 455.4091 521.8838 522.6122 540.9019 558.7228 563.0928 569.1928 583.2019 602.3623 624.4164 646.0458 678.2729 683.2683 686.4647 696.7216 700.2266 734.2017 775.2248 781.0657 781.5624 789.2952 841.4885 853.3973 863.4165 866.6192 881.3817 913.2599 919.9674 947.0923 955.7131 962.0061 964.1227 966.7189 979.7490 982.7032 986.1338 1054.7171 1056.3164 1069.8306 1098.4489 1099.8211 1121.2026 1139.8593 1150.0890 1164.0996 1171.1662 1173.7371 1238.2033 1283.8297 1290.5975 1296.7250 1310.0584 1327.9181 1385.1353 1395.2988 1399.2443 1425.4405 1453.7569 1457.9352 1467.1244 1487.7934 1494.1743 1585.5537 1590.3523 1605.1913 1613.9262 1618.4486 1626.9494 1646.3869 1675.2387 3121.6538 3126.1249 3143.3408 3143.4344 3145.7634 3150.6883 3160.8643 3171.9666 3179.8890 3180.4998 3180.9642 3182.4441 3406.0275 3500.1221 3630.2645 3642.2562 4.8167 5.6849 4.8133 5.0538 5.8333 5.6688 4.9469 4.0393 4.3541 4.4733 4.1306 5.3980 6.8440 4.3834 6.0331 2.5198 1.4956 1.1839 3.3455 2.9682 2.7801 2.7055 3.1151 6.1137 5.8982 4.8420 6.9750 4.6108 7.3260 2.5086 2.0978 4.3154 5.1911 2.9378 2.4378 1.9710 1.1836 2.1768 5.5350 1.4711 3.4829 1.7742 1.6263 1.7821 1.4385 1.5395 1.4765 1.4137 1.4186 4.0911 3.1091 1.3176 1.4039 2.5838 1.3251 6.1005 6.0769 6.0530 1.5674 1.5585 1.5269 1.3563 1.3382 1.5486 1.9299 1.7598 1.1735 1.1445 1.1933 5.7283 1.5039 2.0333 1.4562 1.5806 2.3664 7.9750 8.2832 9.5337 3.0927 2.9629 2.9815 2.5373 2.8612 3.2092 6.5937 6.8461 6.6299 7.3282 6.2981 6.2884 1.1385 1.1390 1.0870 1.0877 1.0907 1.0882 1.0941 1.0938 1.0907 1.0927 1.0937 1.0961 1.0965 1.0963 1.0596 1.0457 1.1002 1.0918 0.0028 0.0050 0.0075 0.0107 0.0256 0.0321 0.0892 0.1068 0.1201 0.1409 0.1341 0.1853 0.3350 0.2256 0.3339 0.1705 0.1271 0.1121 0.3254 0.3389 0.3281 0.3253 0.3807 0.9811 0.9491 0.8347 1.2829 0.8614 1.3984 0.5027 0.4485 0.9913 1.2765 0.7963 0.6705 0.5472 0.3385 0.6288 1.7579 0.5209 1.2519 0.6385 0.5969 0.7435 0.6172 0.6762 0.6533 0.6470 0.6971 2.0400 1.6431 0.7090 0.7655 1.4150 0.7296 3.4502 3.4576 3.4681 1.0273 1.0246 1.0297 0.9642 0.9537 1.1470 1.4774 1.3714 0.9369 0.9249 0.9686 5.1744 1.4605 1.9954 1.4427 1.5983 2.4586 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