Gaussian 09 GINC-KIMIK2032 CBGUSER 000272049 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,18,14,19,20,15,11,13,10,12,17,5,7,6,8,4,9,16,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OO1O1C3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s8;s7;;s10s12;s1s3s8;s1s14;s14;s11;s13s19;s18;s10;s11;s12;s13;s14;s14;s15;s17;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13273.inp" -scrdir="/scratch/" chk=000272049.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 14 15 17 17 18 18 18 19 19 20 21 21 21 16 17 9 16 5 6 8 7 11 9 10 9 13 12 16 15 22 19 23 15 24 20 25 17 18 26 27 28 29 30 21 31 32 20 33 34 35 36 37 1.3798 1.4634 1.2031 1.2108 1.4844 1.4336 1.3905 1.4328 1.3816 1.504 1.3789 1.5014 1.3783 1.4226 1.4812 1.4117 1.0924 1.4139 1.0955 1.3859 1.0959 1.4133 1.0906 1.5247 1.5334 1.1084 1.1097 1.0896 1.1041 1.1047 1.5264 1.1085 1.1081 1.3891 1.0911 1.0895 1.0965 1.0962 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 16 5 5 6 4 4 7 4 4 9 5 5 9 4 4 12 2 2 6 6 6 15 5 5 19 8 8 15 7 7 20 17 17 17 18 18 26 10 10 12 1 1 3 1 1 1 14 14 29 14 14 14 21 21 31 11 11 20 13 13 19 18 18 18 35 35 36 1 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 17 6 8 8 7 11 11 9 10 10 9 13 13 12 16 16 6 7 7 15 22 22 19 23 23 15 24 24 20 25 25 18 26 27 26 27 27 12 28 28 3 8 8 14 29 30 29 30 30 21 31 32 31 32 32 20 33 33 19 34 34 35 36 37 36 37 37 117.8279 107.8111 133.3125 118.8717 108.3874 131.993 119.6186 109.8162 122.3375 127.8451 109.5709 121.7233 128.7045 118.5881 123.5936 117.8182 127.3712 128.2188 104.41 118.3179 120.8176 120.8644 118.6859 121.7286 119.5798 121.655 118.2473 120.0971 118.1905 121.0097 120.7997 111.0939 109.7639 109.6315 110.4498 110.2507 105.5012 120.2249 119.4922 120.2825 120.745 109.2301 130.0132 108.8698 109.0984 100.9744 112.8614 113.416 110.8801 111.4558 109.8922 110.0378 109.6168 109.6408 106.0523 121.3304 118.6474 120.0219 120.4481 119.244 120.3075 111.6518 111.7182 111.1729 107.326 107.3417 107.3912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 9 9 5 5 13 13 5 5 9 9 4 4 16 16 4 4 12 12 6 6 22 22 5 5 23 23 8 8 24 24 7 7 25 25 18 18 18 26 26 26 27 27 27 17 17 17 26 26 26 27 27 27 14 14 14 31 31 31 32 32 32 11 11 33 33 1 1 1 1 1 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 16 16 17 17 17 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 3 8 14 29 30 7 11 7 11 9 10 9 10 12 16 12 16 9 13 9 13 19 23 19 23 2 7 2 7 15 22 15 22 2 6 2 6 20 25 20 25 15 24 15 24 1 3 1 3 12 28 12 28 20 33 20 33 10 28 10 28 19 34 19 34 1 29 30 1 29 30 1 29 30 21 31 32 21 31 32 21 31 32 35 36 37 35 36 37 35 36 37 13 34 13 34 1.2133 -179.9149 83.1285 -40.4327 -157.2626 0.6655 -178.9601 -178.5059 1.8684 -0.4374 179.9166 178.8741 -0.7719 179.5915 -0.4712 0.4924 -179.5704 -0.6366 179.7375 179.0434 -0.5825 -179.7833 1.0887 0.6253 -178.5027 -179.8955 0.0574 -0.2743 179.6787 0.3935 -179.7364 -179.1848 0.6853 -179.6856 0.362 -0.0933 179.9543 0.1269 -179.9797 -179.4214 0.472 0.1295 -179.5763 -179.8114 0.4828 154.1239 -27.1422 -25.9384 152.7956 0.2475 179.9905 -179.6225 0.1205 -0.245 179.96 178.9022 -0.8928 -0.5146 179.7444 179.1858 -0.5551 0.2642 -179.9528 -179.6295 0.1536 169.8146 -68.8963 58.2681 47.3674 168.6565 -64.1791 -68.0799 53.2092 -179.6264 179.7072 57.9834 -58.4385 -58.2436 -179.9675 63.6107 57.9622 -63.7616 179.8165 -60.1338 60.0662 -179.9799 61.7495 -178.0506 -58.0967 177.7824 -62.0177 57.9362 -0.2105 -179.9912 179.5818 -0.199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10802 LenP2D= 34503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00291 0.00342 0.00417 0.00749 0.00947 0.01405 0.01605 0.01682 0.01716 0.01770 0.01886 0.01957 0.01995 0.02008 0.02040 0.02082 0.02096 0.02118 0.02152 0.02170 0.02198 0.02207 0.02405 0.03563 0.03680 0.04465 0.04824 0.04851 0.05016 0.05516 0.05564 0.05634 0.06162 0.08098 0.08286 0.11709 0.12120 0.12167 0.13714 0.14842 0.15831 0.15969 0.16000 0.16000 0.16001 0.16001 0.16003 0.16008 0.16028 0.20788 0.21574 0.21911 0.22074 0.22363 0.22621 0.23074 0.23775 0.24530 0.24827 0.24960 0.24994 0.25011 0.26738 0.27777 0.28745 0.29396 0.29857 0.29911 0.31197 0.32625 0.32734 0.32773 0.32813 0.32966 0.33205 0.33274 0.34079 0.34109 0.34125 0.34150 0.34267 0.34547 0.34691 0.34750 0.34832 0.34864 0.35071 0.35899 0.36576 0.37988 0.40163 0.40900 0.41858 0.42658 0.44594 0.46133 0.46753 0.47478 0.48622 0.49432 0.49973 0.71719 0.85816 1.00804 RFO step: Lambda=-1.64153855D-08. 1 2 0.00083191 0.00000066 0.00000054 0.00000004 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 A65 A66 A67 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 2.64560 2.82363 2.38694 2.37599 2.84740 2.71177 2.69682 2.70875 2.66553 2.83634 2.64337 2.82019 2.64989 2.70919 2.82659 2.67616 2.06935 2.68566 2.05992 2.65618 2.06391 2.67767 2.06935 2.90015 2.92433 2.09250 2.09008 2.06822 2.08807 2.08394 2.91789 2.09531 2.09593 2.67257 2.07101 2.06974 2.08973 2.09019 2.08837 2.03116 1.86919 2.36179 2.05218 1.88874 2.32529 2.06916 1.91938 2.16038 2.20342 1.91264 2.14087 2.22967 2.06450 2.16798 2.05071 2.21340 2.23497 1.83482 2.06395 2.08758 2.13166 2.07578 2.09804 2.10936 2.13936 2.05087 2.09296 2.06580 2.09223 2.12516 1.94566 1.90752 1.90598 1.91471 1.91271 1.87590 2.08599 2.10549 2.09170 2.11931 1.94804 2.21581 1.94141 1.89669 1.80749 1.93851 1.95004 1.92509 1.95862 1.90947 1.91263 1.90976 1.91147 1.85922 2.12600 2.07290 2.08428 2.08875 2.09914 2.09530 1.93562 1.93823 1.94288 1.87973 1.88245 1.88238 0.02068 -3.12850 1.48560 -0.65374 -2.70053 0.00411 -3.13770 -3.12874 0.01263 -0.00240 -3.13968 3.13226 -0.00502 3.13410 -0.00759 0.00193 -3.13976 -0.00424 3.13827 3.13753 -0.00314 -3.13687 0.00994 0.00449 -3.13189 -3.14104 -0.00010 -0.00389 3.13705 0.00312 -3.13972 -3.13344 0.00689 -3.13953 0.00273 0.00109 -3.13984 -0.00021 3.14118 -3.14071 0.00067 0.00288 -3.13968 -3.13862 0.00200 3.08071 -0.06898 -0.06098 3.07251 0.00185 -3.14126 -3.13845 0.00162 -0.00271 3.14095 3.13364 -0.00589 -0.00488 3.13822 3.13771 -0.00238 0.00212 -3.14113 -3.13927 0.00067 3.07693 -1.09121 1.06643 0.95738 3.07241 -1.05312 -1.09024 1.02480 -3.10073 3.13738 1.01419 -1.01825 -1.03044 3.12956 1.09712 1.02529 -1.09790 -3.13034 -1.04572 1.04377 3.14146 1.07730 -3.11639 -1.01871 3.10925 -1.08444 1.01324 -0.00068 -3.14063 3.13883 -0.00112 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 -0.00001 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-0.00061 -0.00057 -0.00053 -0.00049 0.00007 0.00005 0.00002 0.00000 0.00004 0.00008 -0.00010 -0.00005 -0.00005 -0.00003 -0.00015 -0.00013 0.00001 -0.00003 0.00001 -0.00003 -0.00124 -0.00118 -0.00118 -0.00113 -0.00106 -0.00107 -0.00118 -0.00112 -0.00113 -0.00033 -0.00038 -0.00036 -0.00041 -0.00047 -0.00045 -0.00039 -0.00045 -0.00043 -0.00022 -0.00024 -0.00024 -0.00016 -0.00018 -0.00017 -0.00015 -0.00017 -0.00016 -0.00005 -0.00001 -0.00009 -0.00005 2.64563 2.82361 2.38702 2.37596 2.84738 2.71178 2.69680 2.70877 2.66552 2.83627 2.64338 2.82012 2.64990 2.70915 2.82650 2.67614 2.06935 2.68564 2.05992 2.65619 2.06392 2.67765 2.06935 2.90011 2.92439 2.09249 2.09007 2.06822 2.08806 2.08394 2.91789 2.09531 2.09594 2.67258 2.07100 2.06973 2.08972 2.09019 2.08837 2.03112 1.86921 2.36174 2.05221 1.88871 2.32530 2.06917 1.91935 2.16034 2.20349 1.91263 2.14087 2.22969 2.06451 2.16800 2.05068 2.21338 2.23493 1.83487 2.06396 2.08755 2.13167 2.07576 2.09804 2.10937 2.13934 2.05091 2.09294 2.06579 2.09218 2.12521 1.94558 1.90752 1.90605 1.91466 1.91276 1.87591 2.08601 2.10551 2.09167 2.11934 1.94792 2.21590 1.94151 1.89667 1.80742 1.93854 1.94999 1.92509 1.95867 1.90949 1.91255 1.90977 1.91146 1.85923 2.12601 2.07293 2.08425 2.08876 2.09917 2.09525 1.93564 1.93819 1.94289 1.87973 1.88245 1.88240 0.02049 -3.12865 1.48582 -0.65361 -2.70036 0.00401 -3.13764 -3.12855 0.01297 -0.00228 -3.13961 3.13216 -0.00518 3.13396 -0.00765 0.00210 -3.13951 -0.00422 3.13835 3.13743 -0.00318 -3.13702 0.00992 0.00450 -3.13175 -3.14111 -0.00021 -0.00391 3.13699 0.00316 -3.13964 -3.13347 0.00691 -3.13951 0.00278 0.00104 -3.13985 -0.00018 3.14121 -3.14061 0.00078 0.00281 -3.13965 -3.13876 0.00195 3.08010 -0.06955 -0.06151 3.07202 0.00192 -3.14121 -3.13843 0.00162 -0.00267 3.14104 3.13354 -0.00594 -0.00493 3.13819 3.13756 -0.00251 0.00213 -3.14115 -3.13926 0.00065 3.07569 -1.09239 1.06525 0.95625 3.07135 -1.05420 -1.09142 1.02369 -3.10186 3.13705 1.01381 -1.01861 -1.03085 3.12910 1.09668 1.02489 -1.09835 -3.13077 -1.04594 1.04354 3.14122 1.07714 -3.11657 -1.01888 3.10910 -1.08461 1.01308 -0.00073 -3.14064 3.13874 -0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.003652 0.000832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.775651e-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 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 14 15 17 17 18 18 18 19 19 20 21 21 21 16 17 9 16 5 6 8 7 11 9 10 9 13 12 16 15 22 19 23 15 24 20 25 17 18 26 27 28 29 30 21 31 32 20 33 34 35 36 37 1.4 1.4942 1.2631 1.2573 1.5068 1.435 1.4271 1.4334 1.4105 1.5009 1.3988 1.4924 1.4023 1.4336 1.4958 1.4162 1.0951 1.4212 1.0901 1.4056 1.0922 1.417 1.0951 1.5347 1.5475 1.1073 1.106 1.0945 1.105 1.1028 1.5441 1.1088 1.1091 1.4143 1.0959 1.0953 1.1058 1.1061 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 16 5 5 6 4 4 7 4 4 9 5 5 9 4 4 12 2 2 6 6 6 15 5 5 19 8 8 15 7 7 20 17 17 17 18 18 26 10 10 12 1 1 3 1 1 1 14 14 29 14 14 14 21 21 31 11 11 20 13 13 19 18 18 18 35 35 36 1 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 17 6 8 8 7 11 11 9 10 10 9 13 13 12 16 16 6 7 7 15 22 22 19 23 23 15 24 24 20 25 25 18 26 27 26 27 27 12 28 28 3 8 8 14 29 30 29 30 30 21 31 32 31 32 32 20 33 33 19 34 34 35 36 37 36 37 37 116.3768 107.0968 135.3205 117.5811 108.2166 133.2292 118.5542 109.9723 123.7807 126.2465 109.5862 122.6631 127.7506 118.2874 124.2158 117.4968 126.8183 128.0542 105.1275 118.2556 119.6095 122.1349 118.9332 120.2086 120.8575 122.576 117.5061 119.9179 118.3617 119.8757 121.7626 111.478 109.2927 109.2049 109.7049 109.5905 107.4809 119.5183 120.6358 119.8458 121.4275 111.6143 126.9566 111.2346 108.6723 103.5615 111.0684 111.7289 110.2994 112.2208 109.4048 109.5854 109.4214 109.5192 106.5254 121.811 118.7684 119.4205 119.6763 120.2719 120.0517 110.9029 111.0522 111.3191 107.7006 107.8565 107.8527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 9 9 5 5 13 13 5 5 9 9 4 4 16 16 4 4 12 12 6 6 22 22 5 5 23 23 8 8 24 24 7 7 25 25 18 18 18 26 26 26 27 27 27 17 17 17 26 26 26 27 27 27 14 14 14 31 31 31 32 32 32 11 11 33 1 1 1 1 1 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 16 16 17 17 17 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 3 8 14 29 30 7 11 7 11 9 10 9 10 12 16 12 16 9 13 9 13 19 23 19 23 2 7 2 7 15 22 15 22 2 6 2 6 20 25 20 25 15 24 15 24 1 3 1 3 12 28 12 28 20 33 20 33 10 28 10 28 19 34 19 34 1 29 30 1 29 30 1 29 30 21 31 32 21 31 32 21 31 32 35 36 37 35 36 37 35 36 37 13 34 13 1.1852 -179.2496 85.1186 -37.4567 -154.729 0.2354 -179.7771 -179.2637 0.7238 -0.1376 -179.8905 179.4651 -0.2879 179.5706 -0.435 0.1107 -179.8948 -0.243 179.8095 179.7673 -0.1802 -179.7292 0.5695 0.2574 -179.444 -179.9682 -0.0058 -0.2228 179.7396 0.179 -179.8929 -179.533 0.395 -179.8819 0.1564 0.0622 -179.8995 -0.0122 179.9761 -179.9496 0.0386 0.1652 -179.8903 -179.8296 0.1149 176.5118 -3.9524 -3.4938 176.042 0.106 -179.9812 -179.8201 0.0927 -0.1551 179.9633 179.5442 -0.3373 -0.2796 179.8069 179.7773 -0.1362 0.1212 -179.9733 -179.8669 0.0386 176.2952 -62.522 61.1022 54.8536 176.0364 -60.3394 -62.4659 58.7169 -177.6589 179.7586 58.1091 -58.3412 -59.0396 179.3109 62.8606 58.7445 -62.905 -179.3553 -59.9151 59.8039 179.9923 61.725 -178.5561 -58.3676 178.147 -62.1341 58.0544 -0.0391 -179.9448 179.8417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 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8.049377 5.134141 2.778717 1.109120 9.103935 10.378943 2.181457 10.100980 6.961961 5.986042 11.682200 2.537916 3.098368 8.428709 3.170336 2.604805 1.777403 0.000000 6.753574 6.310665 4.497979 4.829914 3.426510 5.772370 3.879224 5.633104 5.357597 7.142740 2.172560 7.040856 3.438279 7.330369 7.696195 5.433712 7.146061 8.187296 1.095930 2.173456 8.736444 7.891304 2.507854 7.750776 4.359376 8.011071 6.425158 8.789602 6.591976 8.174411 7.758095 9.112606 0.000000 8.361170 5.276692 6.342511 5.421685 3.944375 5.785196 3.419958 6.641046 4.769152 7.158913 3.464321 7.873144 2.184502 9.321126 8.108120 6.965162 9.068426 10.366333 2.179710 1.095257 10.900759 7.600939 4.361523 8.794712 2.545567 9.837518 8.424780 9.168402 8.647541 10.058970 10.057592 11.266207 2.501096 0.000000 5.240971 11.025813 5.234557 7.701858 7.890894 8.950166 9.198541 6.855652 9.839856 9.445404 7.311231 7.492082 9.911587 2.829409 8.767708 5.607984 4.249664 2.196700 8.183687 9.442641 1.105839 10.473131 6.387184 7.123789 10.938279 3.168577 2.611513 9.358826 4.465302 4.822448 2.541839 3.106643 8.020622 10.176109 0.000000 5.213856 11.474928 5.945406 8.140935 8.632534 9.260147 9.930286 7.089203 10.333929 9.497262 8.305370 7.390358 10.819073 2.830921 8.614409 5.956071 4.254207 2.198774 9.347718 10.546637 1.106080 10.485350 7.423336 6.814540 11.815805 2.617583 3.163393 9.012592 4.822535 4.483635 3.107044 2.548511 9.341835 11.375748 1.786077 0.000000 6.002291 12.454563 6.373194 8.995352 9.307670 10.247389 10.670442 7.984613 11.252613 10.623253 8.748430 8.462889 11.446603 3.531021 9.782357 6.657990 4.742742 2.201417 9.676450 10.982946 1.105119 11.663979 7.758072 7.906968 12.494398 3.820492 3.816445 10.259941 4.953243 4.954164 2.526115 2.525808 9.485898 11.734141 1.787074 1.787225 0.000000 0.5104333 0.1647919 0.1301712 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10665 LenP2D= 33923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -919.633085820180 -919.754088318270 -0.121002498090 -919.853243975863 -0.099155657594 -919.236641778509 0.616602197354 -919.951177199203 -0.714535420694 -920.002931088168 -0.051753888964 -920.004943719984 -0.002012631816 -920.005010648000 -0.000066928016 -920.005036054690 -0.000025406690 -920.005039374469 -0.000003319779 -920.005022812703 0.000016561767 -920.005022903591 -0.000000090889 -920.005022978479 -0.000000074888 -920.005023112703 -0.000000134225 -920.005023123566 -0.000000010863 -920.005023124043 -0.000000000477 -920.005023124073 -0.000000000030 -920.005023124107 -0.000000000033 -920.005023124 18 9.165333515660e+02 -5.239511717808e+03 1.855456598556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57895385e+00 1.10778210e-01 -2.41452931e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 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 -0.004262088 0.018251345 -0.007134945 -0.082970804 0.016760299 -0.023531004 0.006504790 -0.060064620 0.035193668 -0.017339663 -0.005876215 -0.001600126 -0.011755462 0.011703763 -0.004283383 0.003936609 -0.012146875 0.002262038 0.008479227 0.013634022 0.001100311 0.008379386 0.004856776 0.002623567 0.077878262 -0.017072223 0.021915609 -0.005943612 0.011748622 -0.002889097 0.017912490 -0.013720703 0.005242704 0.014070475 0.003086736 0.002543212 -0.008916675 -0.011410597 -0.001300035 0.000336678 -0.003239004 -0.000210970 -0.008558002 0.011004158 -0.002966620 -0.005861269 0.048559438 -0.025539794 0.000871981 0.005755610 -0.000780334 0.002071012 0.000532391 0.002326881 0.013016854 -0.002671536 0.003305712 -0.015000046 -0.007641791 -0.003409534 0.005080794 -0.002986346 -0.001611310 -0.002208086 -0.000227528 -0.000582413 -0.004605840 0.000374182 -0.000175093 -0.001928959 -0.001639415 -0.000436681 -0.003101237 0.000538720 -0.000877966 0.001832487 0.002772454 0.001267861 0.001922579 0.001179328 0.002024802 0.000887649 0.003575609 0.000072539 0.002547468 -0.001592299 0.000042875 0.006473225 -0.004420011 0.000611000 -0.000482131 -0.000269419 0.000366272 -0.000496743 0.000997528 -0.000287416 0.001257095 -0.002858716 0.000690681 -0.001099320 -0.004152744 0.000222538 -0.003516059 -0.005015088 0.001259768 -0.001604908 0.003087747 -0.005486218 0.006191842 -0.001413598 0.000030902 0.082970804 0.015385230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.020893754607 -920.020910639924 -0.000016885317 -920.020910446828 0.000000193096 -920.020910721360 -0.000000274532 -920.020910754058 -0.000000032698 -920.020910763925 -0.000000009866 -920.020910764107 -0.000000000183 -920.020910764096 0.000000000012 -920.020910764127 -0.000000000031 -920.020910764 9 9.154681781001e+02 -5.186025693318e+03 1.829405716187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811398 -18.768039 -18.763839 -10.040456 -9.992118 -9.959194 -9.949194 -9.946473 -9.933967 -9.929910 -9.928481 -9.925550 -9.925391 -9.921501 -9.920420 -9.919858 -9.919562 -9.910616 -9.903579 -9.902370 -9.888770 -1.014434 -0.954053 -0.935820 -0.823433 -0.787888 -0.742957 -0.733362 -0.716162 -0.691440 -0.670458 -0.667393 -0.613764 -0.611932 -0.581540 -0.556392 -0.544588 -0.531296 -0.518491 -0.498528 -0.471616 -0.469124 -0.446990 -0.438764 -0.425835 -0.420412 -0.418063 -0.404579 -0.400062 -0.394096 -0.392910 -0.387745 -0.378315 -0.377137 -0.369659 -0.354483 -0.344143 -0.337154 -0.332736 -0.331526 -0.328022 -0.321812 -0.315694 -0.308790 -0.304905 -0.296028 -0.290060 -0.273771 -0.260984 -0.248086 -0.238893 -0.235885 -0.217127 -0.210413 -0.124209 -0.101933 -0.055703 -0.024737 -0.011548 0.018810 0.040606 0.078743 0.087090 0.094243 0.101651 0.107163 0.117760 0.119722 0.121293 0.124579 0.126626 0.130267 0.135639 0.144899 0.150317 0.158757 0.164880 0.167787 0.171342 0.176841 0.179250 0.185163 0.186404 0.195237 0.195388 0.208690 0.217385 0.222731 0.231720 0.234763 0.240426 0.246034 0.253638 0.257915 0.259352 0.265732 0.268117 0.273014 0.276819 0.282188 0.287745 0.296973 0.299955 0.304149 0.308036 0.314130 0.329494 0.329951 0.338294 0.342235 0.349931 0.352275 0.353464 0.358942 0.366302 0.368440 0.369529 0.371160 0.375564 0.384020 0.392451 0.398683 0.406236 0.414073 0.417059 0.422230 0.430328 0.437326 0.440989 0.447420 0.457040 0.464757 0.474462 0.479500 0.484588 0.518155 0.523912 0.525708 0.535467 0.543521 0.549793 0.569514 0.579199 0.587093 0.595144 0.612113 0.620941 0.631747 0.655039 0.663558 0.677918 0.730881 0.741407 0.770476 0.778694 0.781772 0.805999 0.815350 0.822182 0.830024 0.847420 0.862507 0.889374 0.904208 0.922185 0.934755 0.945186 0.947121 0.960402 0.978036 0.982253 0.989964 1.008090 1.021596 1.031129 1.032150 1.042176 1.063692 1.078311 1.094125 1.104337 1.124384 1.136154 1.141725 1.160830 1.170701 1.192878 1.196128 1.205186 1.216821 1.242234 1.262685 1.287198 1.328103 1.370434 1.424428 1.455305 1.493325 1.699618 1.736549 1.799039 22.236129 22.440782 22.475479 22.505680 22.520576 22.566196 22.576130 22.598016 22.605560 22.619523 22.629814 22.653397 22.681393 22.700148 22.708082 22.735139 22.786840 22.789762 41.518454 41.548036 41.565085 29.115600 29.116448 29.116907 15.955755 15.953878 15.958858 15.953410 15.953639 15.953163 15.953779 15.953942 15.951050 15.955220 15.953845 15.955468 15.955981 15.951241 15.953574 15.959121 15.957428 15.957710 2.478062 2.644433 2.812178 1.526635 1.503986 1.530451 1.466562 1.602478 1.642123 1.637154 1.602707 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85929 0.94763 0.90539 0.98123 1.18855 1.24805 0.18494 0.37117 0.46893 1.13255 0.85912 0.97967 0.86199 1.07904 1.31888 0.96050 0.23104 0.39466 0.34130 1.13250 0.85918 0.96960 0.87082 1.30133 1.05507 1.03015 0.44789 0.22474 0.38164 1.17439 0.81364 0.75197 0.51318 0.92056 0.90387 0.75397 -0.10579 -0.10823 0.18747 1.17436 0.81372 0.75168 0.47712 0.91234 0.90200 0.77997 -0.16937 -0.10756 0.19853 1.17432 0.81374 0.74967 0.47594 0.89820 0.92704 0.79351 -0.18023 -0.06046 0.21348 1.17432 0.81373 0.74940 0.47835 0.91219 0.91502 0.79257 -0.23376 -0.01221 0.21871 1.17432 0.81381 0.74643 0.50923 0.88532 0.91379 0.81260 -0.06716 -0.12142 0.22151 1.17458 0.81362 0.78841 0.35063 0.86923 0.92479 0.68983 0.11485 0.42118 0.17852 1.17440 0.81396 0.75694 0.58284 0.94881 0.92705 0.73028 0.18892 0.09762 0.20585 1.17439 0.81393 0.75581 0.58020 0.97745 0.89768 0.73749 0.23621 -0.02698 0.21560 1.17442 0.81393 0.75774 0.57035 0.95829 0.90997 0.72918 0.12070 0.07734 0.21144 1.17439 0.81397 0.75406 0.58427 0.95406 0.91317 0.74300 0.19794 0.08010 0.21160 1.17429 0.81426 0.72784 0.60336 0.87546 0.91956 0.87125 0.09150 0.16873 0.10737 1.17439 0.81412 0.75360 0.53411 0.90716 0.94090 0.76495 -0.05238 0.15713 0.23517 1.17460 0.81373 0.79992 0.26239 0.87056 0.83377 0.74329 0.06920 0.08157 0.16431 1.17445 0.81410 0.74964 0.62545 0.69182 0.94847 0.93115 0.04042 0.18438 0.13216 1.17430 0.81431 0.72350 0.61369 0.85820 0.90841 0.88495 0.09245 0.15682 0.12104 1.17444 0.81408 0.75763 0.53731 0.91548 0.93224 0.74512 0.00594 0.12325 0.23694 1.17442 0.81413 0.75619 0.53685 0.91387 0.93090 0.75652 0.00523 0.10966 0.22799 1.17426 0.81437 0.72502 0.68632 0.91094 0.91070 0.87900 0.21145 0.21494 0.16041 0.51142 0.20130 0.50570 0.16531 0.51111 0.20891 0.51230 0.20659 0.51169 0.28269 0.51168 0.25852 0.51462 0.24403 0.50978 0.26284 0.51548 0.26247 0.51325 0.28456 0.51391 0.29216 0.51525 0.25299 0.51507 0.24852 0.51053 0.27395 0.51056 0.27764 0.51108 0.26965 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O 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 -0.287563 -0.158749 -0.272909 0.194989 0.267191 0.194788 0.191685 0.111578 -0.325639 -0.426677 -0.361781 -0.323355 -0.426549 -0.353613 -0.229148 0.186659 -0.292045 -0.347683 -0.242436 -0.225765 -0.687414 0.287286 0.328991 0.279988 0.281112 0.205615 0.229800 0.241346 0.227378 0.222042 0.202189 0.193934 0.231757 0.236408 0.215516 0.211802 0.219273 0.00000 1.68934517e+00 7.93886760e-02 7.96834152e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2939 0.2018 0.2025 4.3034 -122.4736 -105.1180 -125.4735 7.6910 -1.9603 -1.8075 -4.7852 12.5704 -7.7851 7.6910 -1.9603 -1.8075 110.2357 28.0919 20.9881 -53.7325 -9.6592 24.6441 -8.0869 17.2433 7.8475 5.0380 -8089.1881 -2227.3200 -416.6948 -67.0504 100.0760 -206.8955 35.3215 164.9560 126.6060 -1628.9566 -1429.3509 -532.9405 45.2111 58.2695 -100.0708 0 -920.0209108 4.485E-9 1.16E-5 -3.5577161,9.3457533,-5.7880372,5.7180638,-1.4574487,-1.3438275 C01 [X(C18H16O3)] 1.6893452 0.0793887 0.0796834 @ -0.000002934 0.000016432 -0.000006568 -0.000037953 0.000010981 -0.000008709 0.000003007 0.000028557 -0.000007150 -0.000002555 0.000005740 0.000020585 0.000015755 -0.000004199 -0.000006900 -0.000030347 -0.000007739 -0.000015311 -0.000021219 0.000015771 -0.000008016 0.000021052 0.000003588 0.000004274 0.000067963 -0.000015163 0.000025559 0.000016008 0.000008754 -0.000003887 -0.000004744 -0.000007164 -0.000003644 0.000004119 -0.000010990 0.000002948 0.000002647 -0.000013000 0.000008776 -0.000015664 0.000004950 0.000004274 -0.000007980 -0.000003916 -0.000001409 -0.000003931 -0.000029362 0.000008331 -0.000006263 -0.000005691 -0.000008068 0.000017852 -0.000007105 -0.000008860 0.000003171 0.000006872 0.000002564 -0.000007337 0.000011103 -0.000001072 0.000000685 -0.000005432 0.000003132 -0.000001514 -0.000001525 0.000001791 -0.000002938 0.000003199 0.000002960 0.000003398 0.000003221 -0.000003191 -0.000000199 0.000006729 -0.000000260 -0.000001392 -0.000004092 0.000000153 0.000003372 -0.000000540 -0.000000212 0.000004818 0.000000091 -0.000000489 -0.000005283 -0.000003163 -0.000002972 -0.000003156 -0.000002399 -0.000001115 -0.000002196 -0.000001488 0.000001020 -0.000001430 0.000002374 -0.000004501 -0.000004720 -0.000000403 0.000004013 0.000002400 -0.000000538 0.000004461 0.000000813 -0.000000941 0.000000846 -0.000002582 -0.000001226 -0.000002068 -0.000000725 -0.000002286 -0.000001288 264.19079999999985 AuxInfo=1/0/N:21,18,14,19,20,15,11,13,10,12,17,5,7,6,8,4,9,16,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OO1O1C3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s8;s7;;s10s12;s1s3s8;s1s14;s14;s11;s13s19;s18;s10;s11;s12;s13;s14;s14;s15;s17;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000272049 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,18,14,19,20,15,11,13,10,12,17,5,7,6,8,4,9,16,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OO1O1C3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s8;s7;;s10s12;s1s3s8;s1s14;s14;s11;s13s19;s18;s10;s11;s12;s13;s14;s14;s15;s17;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14028.inp" -scrdir="/scratch/" chk=000272049-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 000272049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000040 0.103301 0.028323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.616307e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.1309019966 242 568 242 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,18,14,19,20,15,11,13,10,12,17,5,7,6,8,4,9,16,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OO1O1C3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s8;s7;;s10s12;s1s3s8;s1s14;s14;s11;s13s19;s18;s10;s11;s12;s13;s14;s14;s15;s17;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.275409 0.000000 2.318725 6.587227 0.000000 3.751153 3.622252 3.060108 0.000000 4.706099 3.615254 3.239013 1.506782 0.000000 4.830099 2.473968 4.480138 1.435008 2.366640 0.000000 6.003190 2.479222 4.671610 2.382316 1.433411 2.376781 0.000000 2.395835 4.880911 2.465668 1.427095 2.713848 2.447899 3.796277 0.000000 6.122821 1.263112 5.327349 2.404869 2.390833 1.500929 1.492377 3.736632 0.000000 4.993918 3.087165 5.264590 2.499620 3.718572 1.398809 3.739401 2.875342 2.586924 0.000000 4.915195 4.874233 2.901454 2.677952 1.410538 3.759846 2.444824 3.487731 3.714458 5.077175 0.000000 2.674690 5.191929 3.696614 2.455821 3.935761 2.770922 4.756224 1.433642 4.262793 2.437764 4.878665 0.000000 7.193631 3.131551 5.580881 3.728747 2.488095 3.750113 1.402263 5.108584 2.599221 5.074978 2.865033 6.142993 0.000000 2.499800 9.173566 3.305855 5.643115 6.219919 6.849119 7.590575 4.508139 7.980085 7.156073 5.985606 4.951259 8.578607 0.000000 4.075435 4.488060 4.936046 2.867640 4.337919 2.416148 4.753842 2.490171 3.844869 1.416164 5.535329 1.405589 6.147295 6.299870 0.000000 1.399994 6.201210 1.257321 2.583514 3.344302 3.859310 4.689675 1.495767 4.987521 4.367944 3.526395 2.504551 5.828406 3.233234 3.821877 0.000000 1.494200 8.628300 2.732484 5.029533 5.737692 6.225649 7.122156 3.779627 7.432929 6.477893 5.620366 4.166326 8.189507 1.534692 5.563479 2.459946 0.000000 3.872844 10.651238 4.467509 7.092242 7.546444 8.346189 8.945843 5.983886 9.437797 8.681648 7.126625 6.439891 9.844277 1.547487 7.802554 4.621272 2.547374 0.000000 6.311214 5.221334 4.196954 3.909095 2.439065 4.737661 2.783298 4.875742 4.262934 6.123351 1.421187 6.236232 2.447908 7.193643 6.768766 4.932356 6.920336 8.222925 0.000000 7.321156 4.528963 5.378953 4.328159 2.849264 4.749403 2.421132 5.549326 3.850210 6.137116 2.477674 6.778396 1.416963 8.397351 7.038486 5.923388 8.095698 9.512949 1.414265 0.000000 5.065289 11.404084 5.480724 7.975153 8.333574 9.199498 9.680186 6.969216 10.215082 9.564195 7.855115 7.442568 10.498401 2.566354 8.743169 5.693524 3.926769 1.544082 8.839955 10.109144 0.000000 6.058896 2.863554 6.342654 3.477842 4.518102 2.160894 4.228680 3.969847 2.839094 1.095054 5.918638 3.444817 5.438067 8.211972 2.203276 5.462956 7.548539 9.743121 6.831813 6.646209 10.596736 0.000000 4.247562 5.782020 2.026879 2.995100 2.173733 4.305748 3.440387 3.352091 4.564530 5.494298 1.090062 4.785352 3.955046 5.083640 5.686252 2.933108 4.739110 6.133277 2.190245 3.463963 6.901842 6.443428 0.000000 2.224457 6.277146 3.908578 3.433246 4.853332 3.863052 5.787268 2.166673 5.353491 3.429311 5.634373 1.092174 7.157662 4.451044 2.167916 2.652927 3.614879 5.870333 7.035018 7.700598 6.924245 4.355531 5.361161 0.000000 8.148887 2.937348 6.639077 4.543794 3.472053 4.260987 2.166857 5.962356 2.870671 5.457195 3.959770 6.862974 1.095054 9.602205 6.671874 6.809506 9.207313 10.896979 3.452581 2.200116 11.532381 5.611384 5.049807 7.917440 0.000000 2.705207 9.208247 3.974145 5.815137 6.563819 6.870793 7.857450 4.623533 8.077505 7.003989 6.521463 4.801054 8.924123 1.107305 6.053374 3.606493 2.168947 2.185491 7.771934 8.880683 2.805477 8.007326 5.728955 4.203220 9.896879 0.000000 2.763666 8.645934 2.808198 5.187557 5.557013 6.451342 6.913668 4.262282 7.439041 6.937726 5.201086 4.961102 7.802900 1.106024 6.273933 3.003689 2.166860 2.183063 6.328040 7.540037 2.800840 7.995259 4.307419 4.692826 8.834211 1.784710 0.000000 4.662138 5.228332 5.855306 3.961897 5.430173 3.416792 5.786393 3.473401 4.761367 2.187003 6.626769 2.169031 7.166840 6.837760 1.094457 4.673529 6.099184 8.301706 7.862675 8.106735 9.237264 2.556393 6.746385 2.494998 7.624654 6.465655 6.944126 0.000000 2.123850 8.718796 2.414538 5.109219 5.589863 6.406725 7.007041 4.025336 7.488980 6.833064 5.265841 4.667161 7.963146 2.189841 6.063267 2.585545 1.104957 2.830046 6.478675 7.726786 4.258642 7.919562 4.300680 4.280178 9.013717 3.095993 2.511174 6.701868 0.000000 2.054630 9.299879 3.728924 5.767681 6.617778 6.849541 7.966195 4.424338 8.147189 6.916138 6.600864 4.507402 9.092834 2.196474 5.845338 3.285375 1.102772 2.827582 7.923998 9.069143 4.263480 7.947033 5.750698 3.740086 10.085669 2.532318 3.098344 6.210505 1.811769 0.000000 4.179586 10.785252 4.319101 7.201428 7.490135 8.536764 8.913400 6.187226 9.540910 9.001112 6.903385 6.815121 9.716933 2.182722 8.210806 4.727351 2.773914 1.108789 7.908567 9.258624 2.179947 10.086174 5.849321 6.333423 10.795794 3.098592 2.532958 8.794666 2.601952 3.153419 0.000000 4.145578 11.244231 5.154223 7.668705 8.265952 8.861689 9.665320 6.445101 10.049523 9.057258 7.945388 6.704966 10.638882 2.185302 8.049377 5.134141 2.778717 1.109120 9.103934 10.378943 2.181456 10.100979 6.961960 5.986042 11.682200 2.537916 3.098367 8.428709 3.170336 2.604805 1.777402 0.000000 6.753574 6.310665 4.497980 4.829915 3.426510 5.772371 3.879225 5.633104 5.357597 7.142740 2.172560 7.040856 3.438280 7.330369 7.696194 5.433712 7.146061 8.187295 1.095930 2.173457 8.736443 7.891304 2.507854 7.750777 4.359376 8.011071 6.425158 8.789602 6.591976 8.174411 7.758096 9.112606 0.000000 8.361170 5.276692 6.342511 5.421684 3.944374 5.785196 3.419958 6.641046 4.769152 7.158913 3.464321 7.873144 2.184502 9.321126 8.108119 6.965162 9.068426 10.366333 2.179711 1.095257 10.900759 7.600939 4.361524 8.794713 2.545567 9.837518 8.424781 9.168402 8.647542 10.058970 10.057592 11.266207 2.501096 0.000000 5.240971 11.025813 5.234557 7.701858 7.890894 8.950166 9.198541 6.855652 9.839855 9.445404 7.311231 7.492081 9.911587 2.829409 8.767708 5.607984 4.249664 2.196701 8.183687 9.442642 1.105838 10.473131 6.387183 7.123789 10.938279 3.168577 2.611513 9.358826 4.465302 4.822448 2.541840 3.106642 8.020622 10.176108 0.000000 5.213856 11.474928 5.945406 8.140935 8.632534 9.260147 9.930286 7.089203 10.333928 9.497262 8.305370 7.390358 10.819073 2.830921 8.614410 5.956071 4.254207 2.198774 9.347717 10.546637 1.106080 10.485350 7.423336 6.814540 11.815806 2.617582 3.163393 9.012592 4.822535 4.483634 3.107044 2.548510 9.341835 11.375748 1.786077 0.000000 6.002292 12.454564 6.373194 8.995353 9.307670 10.247389 10.670442 7.984614 11.252613 10.623253 8.748431 8.462889 11.446604 3.531021 9.782357 6.657990 4.742742 2.201417 9.676450 10.982946 1.105119 11.663979 7.758072 7.906969 12.494399 3.820492 3.816445 10.259941 4.953243 4.954164 2.526115 2.525808 9.485898 11.734141 1.787074 1.787225 0.000000 C18H16O3 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 0 264.19079999999985 AuxInfo=1/0/N:21,18,14,19,20,15,11,13,10,12,17,5,7,6,8,4,9,16,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OO1O1C3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s8;s7;;s10s12;s1s3s8;s1s14;s14;s11;s13s19;s18;s10;s11;s12;s13;s14;s14;s15;s17;s17;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5104334 0.1647919 0.1301713 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10665 LenP2D= 33923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -919.657772296181 -919.764632649881 -0.106860353700 -919.826910630506 -0.062277980625 -919.361853934726 0.465056695780 -919.988537820385 -0.626683885659 -920.017415821200 -0.028878000815 -920.020739810241 -0.003323989040 -920.020878254303 -0.000138444062 -920.020892125424 -0.000013871121 -920.020895232512 -0.000003107089 -920.020913135020 -0.000017902508 -920.020912871637 0.000000263384 -920.020913427180 -0.000000555544 -920.020913510116 -0.000000082936 -920.020913550604 -0.000000040488 -920.020913551569 -0.000000000965 -920.020913551665 -0.000000000095 -920.020913551708 -0.000000000044 -920.020913551710 -0.000000000002 -920.020913552 19 9.154681950323e+02 -5.186025836969e+03 1.829405826389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468295. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 7.85D+02 1.51D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.91D+02 3.18D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 9.84D-01 9.03D-02. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.94D-04 2.65D-03. 81 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 9.82D-08 2.66D-05. 16 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.76D-11 5.97D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 3.96D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 543 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.289 -16.437 263.858 -19.910 -9.272 103.820 530.792 -19.332 580.724 -66.271 -37.629 167.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3032.400S 2018-03-15T03:33:12.000+01:00 -18.81139 -18.76803 -18.76384 -10.04045 -9.99212 -9.95919 -9.94920 -9.94647 -9.93397 -9.92991 -9.92848 -9.92555 -9.92539 -9.92150 -9.92042 -9.91986 -9.91957 -9.91062 -9.90358 -9.90237 -9.88877 -1.01443 -0.95405 -0.93581 -0.82344 -0.78789 -0.74296 -0.73336 -0.71616 -0.69144 -0.67046 -0.66739 -0.61377 -0.61193 -0.58154 -0.55639 -0.54459 -0.53130 -0.51849 -0.49853 -0.47161 -0.46912 -0.44699 -0.43876 -0.42583 -0.42041 -0.41806 -0.40458 -0.40006 -0.39410 -0.39291 -0.38775 -0.37831 -0.37714 -0.36966 -0.35448 -0.34414 -0.33715 -0.33273 -0.33152 -0.32802 -0.32181 -0.31569 -0.30879 -0.30490 -0.29603 -0.29006 -0.27377 -0.26098 -0.24809 -0.23889 -0.23588 -0.21713 -0.21041 -0.12421 -0.10194 -0.05570 -0.02474 -0.01155 0.01881 0.04060 0.07875 0.08709 0.09425 0.10165 0.10717 0.11776 0.11973 0.12130 0.12458 0.12662 0.13028 0.13564 0.14491 0.15032 0.15876 0.16487 0.16779 0.17134 0.17684 0.17925 0.18516 0.18641 0.19524 0.19539 0.20868 0.21738 0.22274 0.23173 0.23477 0.24042 0.24601 0.25365 0.25791 0.25937 0.26573 0.26812 0.27302 0.27684 0.28220 0.28774 0.29697 0.29995 0.30415 0.30803 0.31412 0.32949 0.32994 0.33830 0.34225 0.34994 0.35227 0.35348 0.35894 0.36628 0.36843 0.36954 0.37118 0.37558 0.38402 0.39245 0.39868 0.40624 0.41407 0.41707 0.42225 0.43034 0.43732 0.44099 0.44742 0.45705 0.46474 0.47448 0.47949 0.48459 0.51817 0.52389 0.52571 0.53546 0.54353 0.54978 0.56951 0.57919 0.58707 0.59514 0.61213 0.62093 0.63175 0.65499 0.66355 0.67792 0.73088 0.74142 0.77046 0.77871 0.78178 0.80601 0.81535 0.82218 0.83001 0.84742 0.86250 0.88938 0.90422 0.92220 0.93476 0.94518 0.94712 0.96039 0.97804 0.98226 0.98997 1.00810 1.02160 1.03112 1.03216 1.04220 1.06368 1.07831 1.09407 1.10432 1.12438 1.13614 1.14169 1.16083 1.17070 1.19288 1.19613 1.20518 1.21681 1.24223 1.26271 1.28719 1.32810 1.37043 1.42443 1.45532 1.49333 1.69962 1.73655 1.79906 22.23613 22.44078 22.47548 22.50568 22.52058 22.56619 22.57613 22.59801 22.60556 22.61952 22.62981 22.65339 22.68139 22.70014 22.70808 22.73514 22.78684 22.78976 41.51846 41.54804 41.56510 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O 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 -0.287579 -0.158773 -0.273007 0.195394 0.266721 0.194747 0.191612 0.111260 -0.325436 -0.426631 -0.361772 -0.323240 -0.426485 -0.353601 -0.229196 0.186956 -0.292090 -0.347707 -0.242440 -0.225750 -0.687402 0.287256 0.329018 0.279944 0.281106 0.205620 0.229795 0.241377 0.227348 0.222062 0.202198 0.193941 0.231758 0.236403 0.215519 0.211799 0.219274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.287579 -0.158773 -0.273007 0.195394 0.266721 0.194747 0.191612 0.111260 -0.325436 -0.139375 -0.032754 -0.043295 -0.145379 0.081813 0.012181 0.186956 0.157320 0.048433 -0.010682 0.010653 -0.040810 0.00000 1.68440793e+00 1.03324464e-01 -1.34338296e-01 2.80288664e+02 -1.64370579e+01 2.63857825e+02 -1.99103404e+01 -9.27238953e+00 1.03820176e+02 -8.3306 -3.2850 -0.0010 -0.0003 0.0003 5.7739 8.6962 27.4952 46.6724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1443 27.4650 46.6498 61.0287 66.2386 104.4453 115.9358 148.7034 150.5187 172.8724 200.5565 215.9269 228.6090 241.3851 275.8983 283.5134 317.6033 370.7080 399.0446 415.3260 444.6121 451.4509 469.1740 486.9858 535.0956 563.9785 576.0764 627.0503 664.3499 668.4385 719.8672 729.3042 742.9904 759.1269 763.5338 790.7263 793.7453 810.5326 818.4683 865.2708 895.0627 904.6366 923.2736 939.7135 955.9778 967.3708 986.7556 992.3542 1005.8364 1018.6624 1027.7199 1031.9424 1059.8592 1074.6571 1087.0704 1100.3313 1116.6714 1163.2797 1167.4002 1174.1450 1189.8041 1205.9874 1225.5347 1238.4925 1254.7626 1274.4384 1290.6748 1293.3801 1295.4123 1347.3740 1366.9688 1373.0979 1390.8482 1391.0415 1427.7251 1450.2826 1451.3433 1457.6568 1468.4814 1470.7595 1476.2757 1477.8039 1488.3024 1568.7242 1589.1097 1605.3705 1612.8727 1617.1228 1634.8962 2969.7331 2977.1260 2994.5047 3015.2502 3022.3303 3055.1692 3075.2391 3077.6740 3102.1274 3133.4869 3144.5962 3147.7414 3162.2036 3164.8663 3189.6121 3198.7201 3.7449 5.4966 3.1194 2.1417 6.3933 2.7962 4.5365 3.3928 5.7076 4.1808 4.1366 5.0598 1.1892 4.8289 8.6855 5.0392 4.1991 6.4126 3.0189 3.7096 4.0451 5.0174 7.7761 5.1215 7.2565 3.1895 6.8373 7.1534 6.6061 5.8537 4.2001 5.0683 1.0954 1.4282 6.0629 2.1290 1.7097 3.1242 2.0714 2.8139 3.0174 2.7610 1.4411 1.3221 4.7141 1.4319 1.4244 7.1089 1.3864 1.3504 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