Gaussian 09 GINC-KIMIK2108 CBGUSER 000160566 EM64L-G09RevD.01 5-Sep-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 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,7,10,11,8,9,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:36O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;;s2s3;s2s4;s3s4;s3;s4;s8;s9;s5;s6;s10s12;s11s13;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9866.inp" -scrdir="/scratch/" chk=000160566.chk nprocshared=8 mem=21GB #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 000160566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 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 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 2 2 3 3 3 4 4 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 5 6 5 7 8 6 7 9 12 13 24 10 16 11 17 14 18 15 19 14 25 15 26 27 28 20 29 21 30 22 31 23 32 22 33 23 34 35 36 1.2903 1.3919 1.3918 1.4096 1.4164 1.4407 1.4097 1.4162 1.4407 1.3958 1.3959 1.0864 1.421 1.4173 1.421 1.4174 1.3985 1.4052 1.3985 1.4053 1.3892 1.0869 1.3894 1.0869 1.0885 1.0885 1.3974 1.087 1.3977 1.0869 1.3913 1.0887 1.3914 1.0885 1.3862 1.0861 1.3862 1.0861 1.0857 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 5 7 6 6 7 2 2 3 2 2 4 3 3 4 3 3 10 4 4 11 8 8 14 9 9 15 5 5 14 6 6 15 10 10 12 11 11 13 8 8 20 9 9 21 10 10 22 11 11 23 16 16 22 17 17 23 18 18 20 19 19 21 2 2 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 23 23 23 5 6 6 7 8 8 7 9 9 3 12 12 4 13 13 4 24 24 10 16 16 11 17 17 14 18 18 15 19 19 14 25 25 15 26 26 12 27 27 13 28 28 20 29 29 21 30 30 22 31 31 23 32 32 22 33 33 23 34 34 20 35 35 21 36 36 119.449 119.4919 121.0591 116.4117 118.6225 124.9658 116.4116 118.6229 124.9655 121.0485 117.8816 121.0699 121.0509 117.8797 121.0694 124.0183 117.989 117.9928 119.1976 124.1377 116.6647 119.2011 124.1381 116.6607 120.0262 120.5513 119.4225 120.0262 120.5567 119.4171 120.2879 122.2149 117.4971 120.2827 122.2131 117.5042 120.7958 120.6716 118.5326 120.7976 120.6789 118.5235 122.1611 121.1607 116.6782 122.1653 121.16 116.6747 121.0362 120.5366 118.4271 121.0349 120.5362 118.4289 120.002 119.9068 120.0913 119.9926 119.9123 120.0951 119.5847 120.1629 120.2524 119.5897 120.16 120.2502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 1 1 6 6 1 1 5 5 7 7 8 8 5 5 8 8 5 5 7 7 7 7 9 9 6 6 9 9 6 6 7 7 2 2 3 3 2 2 4 4 3 3 16 16 3 3 10 10 4 4 17 17 4 4 11 11 8 8 18 18 8 8 14 14 9 9 19 19 9 9 15 15 5 5 25 25 6 6 26 26 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 16 16 33 33 17 17 34 34 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 3 12 3 12 4 13 4 13 2 12 2 12 4 24 4 24 10 16 10 16 2 13 2 13 3 24 3 24 11 17 11 17 14 25 14 25 15 26 15 26 14 18 14 18 20 29 20 29 15 19 15 19 21 30 21 30 12 27 12 27 22 31 22 31 13 28 13 28 23 32 23 32 10 27 10 27 11 28 11 28 22 33 22 33 23 34 23 34 20 35 20 35 21 36 21 36 18 35 18 35 19 36 19 36 179.9892 0.0123 0.0193 -179.9577 -179.994 -0.0029 -0.024 179.967 -0.0002 179.9761 -179.9917 -0.0154 -0.0149 179.9976 179.976 -0.0116 0.0191 -179.9881 -179.9716 0.0212 0.0092 -179.9816 179.9874 -0.0034 0.0105 179.998 -179.9661 0.0214 -0.0009 -179.998 179.9753 -0.0218 179.9826 -0.0085 0.0056 -179.9855 -179.9869 0.0052 0.0041 179.9962 -0.0134 179.9817 179.9934 -0.0116 -179.9862 0.008 0.0067 -179.9991 0.0044 -179.986 -179.9983 0.0114 179.9906 -0.0074 -0.0066 179.9955 0.0035 179.9993 -179.9916 0.0042 0.0159 -179.9932 -179.989 0.0018 -0.0038 -179.996 179.9867 -0.0055 0.0036 179.9961 -179.9869 0.0057 0.0006 -179.9953 179.9921 -0.0038 -0.0005 179.9919 -179.993 -0.0006 -0.0058 -179.9961 179.9998 0.0096 -0.0133 -179.9952 179.9847 0.0028 -0.0146 179.9968 179.9944 0.0058 -0.0238 179.9966 179.9835 0.0039 0.0095 179.9981 179.9997 -0.0117 0.0284 -179.992 -179.9897 -0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 70647 LenC2= 11695 LenP2D= 37986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.62D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01730 0.01734 0.01786 0.01788 0.01800 0.01813 0.01818 0.01842 0.01874 0.01939 0.01939 0.01951 0.01961 0.01990 0.01993 0.01994 0.01995 0.02058 0.02059 0.02109 0.02109 0.02148 0.02150 0.02161 0.02161 0.02188 0.02189 0.02193 0.02195 0.02200 0.02201 0.02239 0.02239 0.11363 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16040 0.16104 0.22000 0.22005 0.22410 0.22420 0.22713 0.22769 0.23567 0.24166 0.24358 0.24639 0.24900 0.25000 0.25000 0.25000 0.25085 0.26010 0.34965 0.34984 0.34989 0.35009 0.35142 0.35166 0.35170 0.35188 0.35270 0.35283 0.35315 0.35343 0.35416 0.37175 0.37346 0.37630 0.39263 0.39912 0.40602 0.40691 0.40752 0.42111 0.42926 0.42981 0.43357 0.44839 0.44924 0.45187 0.45247 0.45473 0.45508 0.45796 0.45988 0.46167 0.46656 0.46833 0.47293 0.47379 0.49070 0.65870 RFO step: Lambda=-4.31216431D-06. 1 2 3 0.00194502 0.00000103 0.00000000 0.00000057 0.00000002 0.00000002 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 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.52319 2.66120 2.66115 2.71752 2.67428 2.77629 2.71752 2.67428 2.77631 2.70877 2.70877 2.06051 2.72665 2.69656 2.72665 2.69656 2.73300 2.69940 2.73301 2.69939 2.61164 2.06334 2.61162 2.06335 2.07145 2.07145 2.65069 2.06812 2.65069 2.06812 2.64568 2.07197 2.64568 2.07197 2.69059 2.07008 2.69059 2.07008 2.06970 2.06970 2.09102 2.09093 2.10123 2.07842 2.05226 2.15251 2.07842 2.05225 2.15252 2.09789 2.05179 2.13350 2.09791 2.05176 2.13351 2.11249 2.08534 2.08535 2.08359 2.13771 2.06188 2.08359 2.13771 2.06188 2.09121 2.08845 2.10352 2.09121 2.08845 2.10352 2.08712 2.05121 2.14485 2.08713 2.05121 2.14485 2.11868 2.06691 2.09759 2.11868 2.06691 2.09760 2.11749 2.09674 2.06895 2.11749 2.09675 2.06895 2.11174 2.07033 2.10111 2.11175 2.07034 2.10110 2.10047 2.09108 2.09164 2.10047 2.09108 2.09164 2.08633 2.10177 2.09508 2.08633 2.10177 2.09509 3.14151 -0.00009 0.00010 -3.14150 -3.14150 0.00009 -0.00008 3.14151 -0.00005 3.14155 3.14157 -0.00002 -0.00001 -3.14153 3.14156 0.00004 0.00002 -3.14158 -3.14155 0.00004 0.00002 -3.14157 -3.14158 0.00001 0.00003 3.14155 -3.14155 -0.00003 -0.00001 -3.14159 3.14157 -0.00001 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00001 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00002 0.00000 -3.14158 0.00000 3.14159 3.14159 -0.00001 -3.14158 0.00000 0.00002 -3.14158 -0.00001 3.14158 3.14158 -0.00002 0.00000 3.14159 -3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00001 3.14159 -3.14159 -0.00001 0.00001 -3.14157 -3.14157 0.00003 0.00000 3.14159 3.14158 -0.00002 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00001 3.14159 3.14159 -0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00034 -0.00045 -0.00042 -0.00027 0.00029 0.00009 -0.00027 0.00029 0.00008 -0.00003 -0.00002 -0.00017 -0.00035 0.00021 -0.00035 0.00021 -0.00014 0.00000 -0.00014 0.00000 0.00002 0.00003 0.00003 0.00003 -0.00011 -0.00011 0.00001 -0.00014 0.00001 -0.00014 -0.00004 -0.00007 -0.00004 -0.00007 -0.00027 -0.00008 -0.00027 -0.00008 -0.00006 -0.00006 -0.00011 -0.00007 0.00017 -0.00034 0.00006 0.00027 -0.00033 0.00007 0.00027 0.00015 -0.00013 -0.00002 0.00015 -0.00012 -0.00003 0.00019 -0.00010 -0.00010 -0.00009 0.00024 -0.00015 -0.00009 0.00024 -0.00015 0.00014 0.00014 -0.00028 0.00014 0.00014 -0.00028 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00007 -0.00001 -0.00007 0.00007 -0.00001 0.00005 0.00008 -0.00012 0.00005 0.00008 -0.00012 -0.00003 0.00015 -0.00012 -0.00003 0.00015 -0.00012 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00097 -0.00092 -0.00059 0.00066 0.00015 -0.00059 0.00066 0.00013 0.00009 0.00010 -0.00039 -0.00087 0.00048 -0.00088 0.00048 -0.00017 0.00004 -0.00018 0.00004 0.00002 0.00009 0.00004 0.00008 -0.00032 -0.00032 0.00004 -0.00035 0.00004 -0.00035 -0.00007 -0.00018 -0.00007 -0.00019 -0.00047 -0.00022 -0.00047 -0.00022 -0.00017 -0.00017 -0.00029 -0.00016 0.00045 -0.00110 0.00020 0.00089 -0.00109 0.00022 0.00087 0.00042 -0.00042 0.00001 0.00039 -0.00038 -0.00001 0.00093 -0.00046 -0.00047 -0.00037 0.00082 -0.00045 -0.00037 0.00082 -0.00045 0.00057 0.00049 -0.00105 0.00056 0.00049 -0.00105 -0.00010 -0.00013 0.00023 -0.00010 -0.00014 0.00023 -0.00030 0.00030 0.00000 -0.00030 0.00030 0.00000 0.00017 0.00043 -0.00061 0.00017 0.00043 -0.00060 -0.00019 0.00087 -0.00068 -0.00019 0.00087 -0.00068 -0.00008 0.00035 -0.00027 -0.00008 0.00035 -0.00027 0.00006 0.00018 -0.00024 0.00006 0.00018 -0.00024 0.00019 0.00020 -0.00015 -0.00013 -0.00019 -0.00020 0.00014 0.00013 0.00005 0.00004 0.00003 0.00001 0.00005 -0.00005 0.00008 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00006 0.00004 -0.00008 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 2.52383 2.66023 2.66024 2.71693 2.67495 2.77644 2.71694 2.67494 2.77644 2.70886 2.70886 2.06011 2.72577 2.69704 2.72577 2.69704 2.73283 2.69944 2.73283 2.69943 2.61166 2.06343 2.61166 2.06343 2.07114 2.07114 2.65073 2.06777 2.65073 2.06777 2.64561 2.07179 2.64561 2.07179 2.69012 2.06986 2.69012 2.06986 2.06953 2.06953 2.09073 2.09077 2.10168 2.07733 2.05246 2.15340 2.07733 2.05246 2.15339 2.09831 2.05137 2.13351 2.09830 2.05138 2.13350 2.11342 2.08488 2.08488 2.08322 2.13853 2.06144 2.08322 2.13852 2.06144 2.09178 2.08894 2.10247 2.09178 2.08894 2.10247 2.08702 2.05108 2.14509 2.08703 2.05107 2.14508 2.11838 2.06722 2.09759 2.11838 2.06721 2.09759 2.11767 2.09718 2.06834 2.11767 2.09718 2.06834 2.11155 2.07121 2.10043 2.11155 2.07121 2.10043 2.10039 2.09143 2.09137 2.10039 2.09143 2.09137 2.08639 2.10195 2.09484 2.08639 2.10195 2.09485 -3.14149 0.00011 -0.00005 3.14155 3.14149 -0.00011 0.00006 -3.14154 0.00001 3.14159 -3.14159 -0.00001 0.00003 -3.14159 -3.14155 0.00001 0.00001 -3.14157 -3.14159 0.00002 -0.00002 3.14158 3.14158 -0.00001 -0.00003 3.14159 3.14156 -0.00001 0.00000 3.14159 -3.14158 0.00000 3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00000 0.00001 3.14159 0.00000 3.14159 3.14158 -0.00001 3.14159 0.00000 0.00001 -3.14158 0.00000 3.14159 -3.14158 0.00001 -3.14159 0.00001 -0.00001 3.14159 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000446 0.000111 0.009421 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.686061e-06 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 2 2 3 3 3 4 4 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 5 6 5 7 8 6 7 9 12 13 24 10 16 11 17 14 18 15 19 14 25 15 26 27 28 20 29 21 30 22 31 23 32 22 33 23 34 35 36 1.3352 1.4082 1.4082 1.4381 1.4152 1.4692 1.4381 1.4152 1.4692 1.4334 1.4334 1.0904 1.4429 1.427 1.4429 1.427 1.4462 1.4285 1.4462 1.4285 1.382 1.0919 1.382 1.0919 1.0962 1.0962 1.4027 1.0944 1.4027 1.0944 1.4 1.0964 1.4 1.0964 1.4238 1.0954 1.4238 1.0954 1.0952 1.0952 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 1 1 5 5 5 7 6 6 7 2 2 3 2 2 4 3 3 4 3 3 10 4 4 11 8 8 14 9 9 15 5 5 14 6 6 15 10 10 12 11 11 13 8 8 20 9 9 21 10 10 22 11 11 23 16 16 22 17 17 23 18 18 20 19 19 21 2 2 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 23 23 23 5 6 6 7 8 8 7 9 9 3 12 12 4 13 13 4 24 24 10 16 16 11 17 17 14 18 18 15 19 19 14 25 25 15 26 26 12 27 27 13 28 28 20 29 29 21 30 30 22 31 31 23 32 32 22 33 33 23 34 34 20 35 35 21 36 36 119.8068 119.8014 120.3918 119.085 117.5856 123.3295 119.0846 117.585 123.3304 120.2004 117.5589 122.2408 120.2013 117.5574 122.2412 121.0369 119.4813 119.4818 119.3812 122.4815 118.1373 119.3811 122.4816 118.1372 119.8176 119.6595 120.5228 119.8177 119.6595 120.5228 119.5834 117.5256 122.8909 119.5835 117.5256 122.8909 121.3914 118.4254 120.1831 121.3913 118.4253 120.1834 121.3235 120.1346 118.5419 121.3234 120.1347 118.5418 120.9939 118.6215 120.3846 120.9941 118.6215 120.3844 120.3478 119.81 119.8422 120.3481 119.8099 119.8421 119.538 120.4227 120.0393 119.5377 120.4227 120.0396 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 1 1 6 6 1 1 5 5 7 7 8 8 5 5 8 8 5 5 7 7 7 7 9 9 6 6 9 9 6 6 7 7 2 2 3 3 2 2 4 4 3 3 16 16 3 3 10 10 4 4 17 17 4 4 11 11 8 8 18 18 8 8 14 14 9 9 19 19 9 9 15 15 5 5 25 25 6 6 26 26 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 16 16 33 33 17 17 34 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 3 12 3 12 4 13 4 13 2 12 2 12 4 24 4 24 10 16 10 16 2 13 2 13 3 24 3 24 11 17 11 17 14 25 14 25 15 26 15 26 14 18 14 18 20 29 20 29 15 19 15 19 21 30 21 30 12 27 12 27 22 31 22 31 13 28 13 28 23 32 23 32 10 27 10 27 11 28 11 28 22 33 22 33 23 34 23 34 20 35 20 35 21 36 21 36 18 35 18 35 19 36 19 -180.0045 -0.0049 0.0054 180.0051 180.0053 0.0054 -0.0047 -180.0046 -0.0027 179.9976 -180.0015 -0.0012 -0.0007 -179.9967 -180.002 0.0021 0.0013 -179.9991 -179.9974 0.0022 0.0012 180.0012 180.0005 0.0004 0.0015 179.9974 180.0023 -0.0018 -0.0004 180.0001 -180.0012 -0.0008 180.0005 0.0001 0.0002 -180.0002 -180.0002 0.0003 -0.0001 180.0004 -0.0006 179.9998 179.9998 0.0002 180.0003 0.001 -0.0001 -179.9994 0.0 179.9996 -180.0004 -0.0007 -179.9995 0.0001 0.0009 180.0005 -0.0005 179.999 179.9991 -0.0014 0.0 -180.0002 -179.9996 0.0002 0.0003 -179.9996 -179.9993 0.0008 0.0005 179.9999 180.0001 -0.0005 0.0007 -179.9988 180.0011 0.0016 -0.0003 179.9996 -180.0008 -0.0009 -0.0002 180.0003 179.9991 -0.0004 -0.0008 -180.0004 -180.0004 0.0 -0.0004 180.0003 -180.0002 0.0005 -0.0004 -180.0005 180.0002 0.0001 0.0005 -180.0002 179.9999 -0.0007 0.0006 180.0007 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,7,10,11,8,9,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:36O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;;s2s3;s2s4;s3s4;s3;s4;s8;s9;s5;s6;s10s12;s11s13;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.290300 0.000000 3.607708 2.438938 0.000000 3.608055 2.438938 2.501200 0.000000 2.316952 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4.271432 6.539574 5.019692 2.482387 7.556905 1.428460 8.783437 3.764387 7.931812 2.496111 8.916846 2.822731 7.845635 0.000000 6.413639 5.678656 6.270464 3.820722 6.539576 4.271424 5.019705 7.556902 2.482385 8.783438 1.428458 7.931819 3.764380 8.916853 2.496112 7.845622 2.822729 10.033393 0.000000 7.324980 6.239539 3.823038 5.829685 4.952264 6.613466 4.415444 2.466751 6.782469 2.837583 8.179373 5.142965 8.040032 4.283819 8.704512 1.402687 6.629810 2.439828 9.210367 0.000000 7.324887 6.239526 5.829710 3.823043 6.613486 4.952260 4.415469 6.782484 2.466749 8.179389 2.837581 8.040054 5.142960 8.704531 4.283821 6.629814 1.402685 9.210381 2.439824 7.861573 0.000000 7.433568 6.529896 4.332789 6.632122 5.141850 7.172641 5.260504 2.863908 7.756220 2.461760 9.091819 4.927736 8.601993 3.781504 9.435871 2.452110 7.788705 1.400033 10.228866 1.423799 9.081473 0.000000 7.433444 6.529875 6.632142 4.332797 7.172656 5.141847 5.260527 7.756229 2.863909 9.091831 2.461762 8.602010 4.927733 9.435887 3.781508 7.788704 2.452110 10.228876 1.400034 9.081469 1.423798 10.232801 0.000000 5.260015 3.924799 2.170350 2.170356 3.448609 3.448609 1.090373 2.773017 2.773048 4.202283 4.202313 4.678004 4.678011 4.958192 4.958213 2.687760 2.687810 5.173456 5.173492 4.037191 4.037241 5.118093 5.118140 0.000000 2.338375 2.604676 3.477146 4.856009 2.166448 4.011342 4.625782 3.975305 6.283482 3.474478 6.854364 1.091871 4.883437 2.177393 6.229071 5.401411 7.354061 4.670425 8.282737 6.215562 8.677321 5.914530 9.094095 5.594553 0.000000 2.338177 2.604632 4.855992 3.477153 4.011324 2.166449 4.625779 6.283461 3.975311 6.854351 3.474480 4.883428 1.091877 6.229066 2.177391 7.354033 5.401419 8.282726 4.670424 8.677298 6.215563 9.094076 5.914532 5.594558 4.663505 0.000000 4.768782 4.581037 3.978985 6.197273 3.433354 5.846306 5.392527 3.481658 7.657816 2.191452 8.566666 2.152871 7.010329 1.096165 8.253301 4.651192 8.400357 2.706672 9.962537 4.899558 9.799675 4.102936 10.516047 6.039230 2.526251 7.007780 0.000000 4.768592 4.580994 6.197267 3.978992 5.846296 3.433349 5.392533 7.657802 3.481662 8.566658 2.191454 7.010326 2.152867 8.253301 1.096166 8.400335 4.651196 9.962531 2.706672 9.799656 4.899556 10.516031 4.102937 6.039252 7.007783 2.526250 9.162006 0.000000 6.449836 5.179475 2.780822 4.061688 4.201610 5.132933 2.699010 2.191336 4.781595 3.461510 6.213751 4.980311 6.487265 4.684377 6.922693 1.094405 4.493999 3.916808 7.143688 2.152256 5.709430 3.434006 6.942099 2.011574 6.050520 7.293678 5.623122 8.013153 0.000000 6.449808 5.179488 4.061729 2.780832 5.132971 4.201618 2.699046 4.781623 2.191338 6.213778 3.461512 6.487304 4.980317 6.922725 4.684384 4.494010 1.094404 7.143711 3.916805 5.709433 2.152253 6.942108 3.434004 2.011631 7.293716 6.050531 8.013185 5.623127 3.557229 0.000000 6.815377 6.262358 4.689733 7.153233 4.886122 7.267288 5.973656 3.468208 8.494271 2.177884 9.663595 4.081416 8.613009 2.703090 9.684543 3.919112 8.865732 1.096439 10.954929 3.439430 10.243093 2.171437 11.219839 6.213300 4.808994 8.851454 2.449613 10.700024 5.013240 8.200910 0.000000 6.815208 6.262321 7.153239 4.689740 7.267288 4.886116 5.973670 8.494268 3.468210 9.663595 2.177884 8.613014 4.081410 9.684549 2.703091 8.865719 3.919113 10.954930 1.096442 10.243081 3.439428 11.219830 2.171437 6.213337 8.851463 4.808992 10.700029 2.449611 8.200888 5.013240 11.841289 0.000000 8.302718 7.161892 4.703696 6.469168 5.931202 7.398991 5.065631 3.455108 7.251760 3.933021 8.683315 6.214503 8.804182 5.379257 9.349254 2.166850 6.888639 3.431069 9.596838 1.095438 8.008721 2.186189 9.311447 4.481039 7.293468 9.514748 5.977289 10.444074 2.470190 5.880555 4.344555 10.661905 0.000000 8.302637 7.161883 6.469198 4.703700 7.399015 5.931199 5.065658 7.251781 3.455105 8.683335 3.933019 8.804207 6.214499 9.349277 5.379259 6.888649 2.166846 9.596856 3.431066 8.008727 1.095438 9.311455 2.186187 4.481090 9.514773 7.293470 10.444096 5.977288 5.880561 2.470184 10.661921 4.344554 8.005990 0.000000 8.470089 7.604354 5.428028 7.714413 6.208557 8.267523 6.332834 3.959117 8.809033 3.455661 10.160596 5.896770 9.696409 4.665057 10.527872 3.441824 8.773913 2.170844 11.272907 2.188151 10.033283 1.095239 11.224860 6.129195 6.835123 10.178126 4.799802 11.609332 4.331255 7.883103 2.509218 12.276438 2.517174 10.196875 0.000000 8.469955 7.604329 7.714433 5.428034 8.267536 6.208551 6.332857 8.809043 3.959116 10.160608 3.455659 9.696425 5.896764 10.527887 4.665058 8.773915 3.441824 11.272918 2.170843 10.033282 2.188152 11.224862 1.095238 6.129243 10.178143 6.835122 11.609347 4.799799 7.883098 4.331253 12.276447 2.509215 10.196871 2.517175 12.195874 0.000000 0.5232073 0.1664282 0.1262645 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 70647 LenC2= 11679 LenP2D= 37810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.74D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -936.403446741523 -936.521772171650 -0.118325430127 -936.664069509289 -0.142297337639 -935.899650728889 0.764418780400 -936.643076871545 -0.743426142656 -936.436341719647 0.206735151899 -936.747193102856 -0.310851383209 -936.750913272566 -0.003720169711 -936.755061806978 -0.004148534412 -936.755145916784 -0.000084109805 -936.755150155791 -0.000004239007 -936.755205217482 -0.000055061691 -936.755205400332 -0.000000182850 -936.755205523206 -0.000000122874 -936.755205735893 -0.000000212686 -936.755205756490 -0.000000020597 -936.755205759905 -0.000000003415 -936.755205760103 -0.000000000198 -936.755205760152 -0.000000000049 -936.755205760154 -0.000000000002 -936.755205760 20 9.334364977436e+02 -5.575717060693e+03 2.006820944696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 2818572288 MDV= 2277263619 LenX= 2277263619 LenY= 2277197642 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25283673e-04 -1.48984164e+00 6.99775648e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000082439 0.043982602 -0.000001995 0.000133379 -0.022541981 0.000018775 -0.026510010 -0.009938821 -0.000025223 0.026472493 -0.009826531 0.000007507 -0.004547270 0.002624630 0.000013230 0.004446409 0.002660437 -0.000012582 0.000092901 -0.018016440 -0.000008501 0.002465530 -0.014689696 -0.000004511 -0.002540511 -0.014735999 -0.000011924 0.007749008 -0.010201931 0.000007177 -0.007785576 -0.010193209 0.000001526 0.034803783 0.017596352 0.000012258 -0.034858403 0.017488899 0.000012665 -0.014725517 0.033359883 0.000004982 0.014850419 0.033440381 -0.000001358 -0.007196205 -0.007592403 0.000007045 0.007009468 -0.007640487 -0.000012522 0.015221071 -0.008093244 -0.000016007 -0.015075466 -0.008150085 0.000023185 -0.018895148 -0.011904491 -0.000037884 0.019023796 -0.011770566 0.000016673 0.021287758 0.009968551 0.000040632 -0.021293833 0.009926371 -0.000022840 0.000000975 -0.004879295 0.000002105 -0.008058052 0.002732892 -0.000009281 0.008048043 0.002735940 -0.000005003 0.005027235 0.000611468 0.000004412 -0.005049529 0.000611672 0.000000464 -0.006595292 -0.000979080 -0.000005752 0.006637048 -0.001016792 -0.000007061 0.001965904 0.005880513 0.000001890 -0.002058213 0.005941865 0.000003775 -0.000573874 -0.006224974 0.000000739 0.000582477 -0.006215610 -0.000004656 0.006213415 -0.002481807 0.000000939 -0.006185776 -0.002469014 0.000007122 0.043982602 0.011535495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -936.774065937078 -936.774144028582 -0.000078091503 -936.774135861726 0.000008166856 -936.774146837215 -0.000010975490 -936.774175278834 -0.000028441619 -936.774171011252 0.000004267582 -936.774175834797 -0.000004823545 -936.774175811432 0.000000023365 -936.774175926057 -0.000000114625 -936.774175934279 -0.000000008222 -936.774175934933 -0.000000000654 -936.774175934969 -0.000000000036 -936.774175934965 0.000000000004 -936.774175935 13 9.320675957762e+02 -5.535819995681e+03 1.987692285238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 2818572288 MDV= 2277263619 LenX= 2277263619 LenY= 2277197642 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 V V V V -18.742391 -14.125814 -9.958319 -9.958303 -9.940709 -9.940703 -9.933548 -9.933543 -9.929027 -9.929025 -9.921136 -9.919204 -9.919194 -9.918838 -9.918837 -9.918760 -9.918755 -9.918258 -9.918256 -9.917271 -9.917269 -9.914027 -9.914019 -1.001083 -0.831588 -0.809061 -0.792284 -0.764408 -0.740326 -0.737460 -0.715208 -0.697568 -0.683897 -0.667096 -0.662852 -0.608141 -0.607169 -0.574046 -0.564160 -0.552135 -0.544596 -0.516758 -0.503476 -0.488960 -0.473278 -0.462498 -0.450269 -0.427915 -0.422593 -0.421196 -0.416833 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0.000116064 -0.000027399 -0.000000324 0.000169961 0.000002678 0.000000275 -0.000169154 0.000002980 -0.000000224 0.000020213 -0.000144890 -0.000000002 -0.000018690 -0.000145740 -0.000000183 0.000040445 0.000079928 0.000000173 -0.000040524 0.000080081 0.000000180 -0.000067459 0.000001987 -0.000000361 0.000066835 0.000001338 -0.000000341 282.2307999999998 AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,7,10,11,8,9,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:36O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;;s2s3;s2s4;s3s4;s3;s4;s8;s9;s5;s6;s10s12;s11s13;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000160566 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C21H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,7,10,11,8,9,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:36O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;;s2s3;s2s4;s3s4;s3;s4;s8;s9;s5;s6;s10s12;s11s13;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13873.inp" -scrdir="/scratch/" chk=000160566-Freq.chk nprocshared=8 mem=21GB #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 000160566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 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 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| 0.000756 0.000192 0.007960 0.002266 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.269542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.2859243966 256 604 256 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,7,10,11,8,9,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:36O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;;s2s3;s2s4;s3s4;s3;s4;s8;s9;s5;s6;s10s12;s11s13;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.335217 0.000000 3.685212 2.467495 0.000000 3.685160 2.467486 2.463850 0.000000 2.373874 1.408245 1.438051 2.844205 0.000000 2.373789 1.408222 2.844196 1.438052 2.443933 0.000000 4.169642 2.834425 1.415169 1.415169 2.459518 2.459513 0.000000 4.860272 3.786444 1.469151 3.829956 2.486580 4.311854 2.538866 0.000000 4.860185 3.786431 3.829970 1.469159 4.311869 2.486579 2.538883 5.077500 0.000000 5.022906 4.250538 2.514029 4.976374 2.843030 5.135918 3.831700 1.442880 6.331765 0.000000 5.022767 4.250507 4.976379 2.514035 5.135921 2.843023 3.831712 6.331759 1.442881 7.485831 0.000000 2.737436 2.430166 2.514366 4.276880 1.433421 3.731967 3.788693 2.884470 5.743451 2.466534 6.515418 0.000000 2.737270 2.430126 4.276868 2.514370 3.731957 1.433418 3.788690 5.743433 2.884471 6.515410 2.466530 4.858090 0.000000 4.119439 3.696174 2.882915 5.128953 2.433245 4.875464 4.296370 2.499751 6.582762 1.446241 7.534255 1.382018 6.114850 0.000000 4.119267 3.696132 5.128948 2.882922 4.875457 2.433239 4.296376 6.582749 2.499756 7.534248 1.446244 6.114849 1.382011 7.303575 0.000000 6.172872 5.002489 2.538954 4.427759 3.815766 5.254754 3.013112 1.426959 5.399436 2.461714 6.785282 4.310020 6.672485 3.788478 7.304736 0.000000 6.172807 5.002487 4.427788 2.538963 5.254780 3.815769 3.013141 5.399451 1.426961 6.785300 2.461717 6.672513 4.310022 7.304759 3.788485 5.340774 0.000000 6.413789 5.678689 3.820718 6.270457 4.271433 6.539574 5.019692 2.482388 7.556906 1.428460 8.783437 3.764387 7.931813 2.496112 8.916847 2.822731 7.845636 0.000000 6.413639 5.678656 6.270464 3.820722 6.539576 4.271424 5.019706 7.556902 2.482385 8.783438 1.428458 7.931820 3.764380 8.916853 2.496112 7.845622 2.822729 10.033393 0.000000 7.324979 6.239538 3.823038 5.829684 4.952263 6.613465 4.415443 2.466751 6.782469 2.837583 8.179373 5.142964 8.040031 4.283819 8.704512 1.402687 6.629810 2.439827 9.210367 0.000000 7.324887 6.239526 5.829710 3.823043 6.613485 4.952260 4.415469 6.782484 2.466749 8.179389 2.837581 8.040054 5.142960 8.704531 4.283821 6.629814 1.402684 9.210381 2.439824 7.861572 0.000000 7.433568 6.529896 4.332789 6.632123 5.141850 7.172641 5.260504 2.863909 7.756220 2.461761 9.091820 4.927736 8.601993 3.781504 9.435872 2.452110 7.788706 1.400033 10.228867 1.423800 9.081473 0.000000 7.433444 6.529875 6.632142 4.332797 7.172655 5.141847 5.260527 7.756229 2.863909 9.091831 2.461762 8.602010 4.927733 9.435887 3.781508 7.788703 2.452109 10.228876 1.400035 9.081468 1.423798 10.232801 0.000000 5.260016 3.924799 2.170351 2.170356 3.448609 3.448609 1.090374 2.773017 2.773049 4.202283 4.202313 4.678005 4.678012 4.958193 4.958214 2.687760 2.687810 5.173456 5.173492 4.037191 4.037241 5.118093 5.118140 0.000000 2.338375 2.604676 3.477146 4.856009 2.166448 4.011342 4.625782 3.975304 6.283482 3.474478 6.854363 1.091872 4.883437 2.177393 6.229071 5.401411 7.354061 4.670426 8.282737 6.215562 8.677320 5.914530 9.094095 5.594553 0.000000 2.338178 2.604632 4.855993 3.477153 4.011324 2.166450 4.625779 6.283461 3.975311 6.854351 3.474479 4.883429 1.091877 6.229066 2.177391 7.354033 5.401419 8.282727 4.670424 8.677298 6.215563 9.094077 5.914532 5.594559 4.663505 0.000000 4.768781 4.581037 3.978984 6.197273 3.433354 5.846306 5.392527 3.481657 7.657816 2.191452 8.566665 2.152870 7.010329 1.096165 8.253301 4.651191 8.400357 2.706672 9.962537 4.899557 9.799674 4.102935 10.516046 6.039230 2.526251 7.007780 0.000000 4.768593 4.580993 6.197267 3.978992 5.846296 3.433349 5.392533 7.657802 3.481661 8.566658 2.191454 7.010326 2.152867 8.253300 1.096165 8.400334 4.651196 9.962531 2.706672 9.799655 4.899556 10.516031 4.102937 6.039252 7.007783 2.526249 9.162006 0.000000 6.449836 5.179475 2.780823 4.061689 4.201610 5.132933 2.699011 2.191336 4.781596 3.461510 6.213751 4.980311 6.487266 4.684377 6.922694 1.094405 4.493999 3.916808 7.143689 2.152256 5.709430 3.434006 6.942098 2.011574 6.050521 7.293679 5.623122 8.013153 0.000000 6.449808 5.179487 4.061730 2.780832 5.132970 4.201618 2.699047 4.781623 2.191338 6.213779 3.461512 6.487304 4.980317 6.922726 4.684384 4.494010 1.094404 7.143711 3.916805 5.709434 2.152252 6.942109 3.434003 2.011631 7.293716 6.050531 8.013185 5.623127 3.557229 0.000000 6.815376 6.262358 4.689733 7.153233 4.886122 7.267288 5.973656 3.468208 8.494272 2.177884 9.663595 4.081416 8.613010 2.703090 9.684544 3.919112 8.865732 1.096439 10.954930 3.439430 10.243093 2.171437 11.219839 6.213301 4.808994 8.851455 2.449612 10.700023 5.013240 8.200910 0.000000 6.815209 6.262321 7.153239 4.689739 7.267288 4.886116 5.973670 8.494268 3.468209 9.663595 2.177884 8.613015 4.081410 9.684549 2.703091 8.865719 3.919113 10.954930 1.096442 10.243080 3.439429 11.219831 2.171438 6.213337 8.851463 4.808992 10.700029 2.449611 8.200889 5.013240 11.841289 0.000000 8.302718 7.161891 4.703696 6.469169 5.931202 7.398991 5.065631 3.455108 7.251760 3.933021 8.683315 6.214503 8.804182 5.379257 9.349254 2.166851 6.888638 3.431069 9.596838 1.095438 8.008721 2.186190 9.311446 4.481039 7.293468 9.514748 5.977289 10.444073 2.470190 5.880555 4.344556 10.661905 0.000000 8.302638 7.161883 6.469199 4.703701 7.399015 5.931200 5.065659 7.251781 3.455106 8.683336 3.933020 8.804208 6.214500 9.349277 5.379259 6.888650 2.166847 9.596856 3.431067 8.008727 1.095439 9.311456 2.186187 4.481090 9.514773 7.293470 10.444096 5.977288 5.880561 2.470183 10.661922 4.344554 8.005990 0.000000 8.470088 7.604353 5.428027 7.714413 6.208556 8.267522 6.332834 3.959116 8.809033 3.455660 10.160596 5.896769 9.696409 4.665057 10.527872 3.441824 8.773913 2.170843 11.272907 2.188151 10.033282 1.095238 11.224859 6.129194 6.835122 10.178126 4.799801 11.609331 4.331255 7.883103 2.509217 12.276437 2.517174 10.196875 0.000000 8.469955 7.604329 7.714433 5.428034 8.267536 6.208551 6.332858 8.809043 3.959116 10.160609 3.455660 9.696426 5.896764 10.527887 4.665058 8.773915 3.441824 11.272918 2.170844 10.033282 2.188152 11.224862 1.095238 6.129243 10.178143 6.835122 11.609347 4.799799 7.883098 4.331253 12.276447 2.509215 10.196870 2.517175 12.195874 0.000000 C21H13NO 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,20,21,18,19,16,17,14,15,12,13,7,10,11,8,9,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:36O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;;s2s3;s2s4;s3s4;s3;s4;s8;s9;s5;s6;s10s12;s11s13;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5232073 0.1664282 0.1262645 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= 70647 LenC2= 11679 LenP2D= 37810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.74D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -936.441490468281 -936.535620345889 -0.094129877608 -936.540222368176 -0.004602022287 -933.215260790020 3.324961578156 -936.367502787274 -3.152241997254 -936.697118170314 -0.329615383040 -936.754637018457 -0.057518848143 -936.772477980679 -0.017840962221 -936.774065268529 -0.001587287850 -936.774110091690 -0.000044823161 -936.774145610783 -0.000035519094 -936.774175402201 -0.000029791418 -936.774174379725 0.000001022476 -936.774175481965 -0.000001102240 -936.774175530784 -0.000000048819 -936.774175927716 -0.000000396932 -936.774175936762 -0.000000009046 -936.774175936956 -0.000000000194 -936.774175936990 -0.000000000034 -936.774175936983 0.000000000007 -936.774175937 20 9.320675946049e+02 -5.535819961263e+03 1.987692266325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796258. IVT= 219234 IEndB= 219234 NGot= 2818572288 MDV= 2277263199 LenX= 2277263199 LenY= 2277197222 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587881. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.77D+03 3.10D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.13D+03 7.04D+00. 108 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.37D+00 1.68D-01. 108 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.18D-03 6.47D-03. 93 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 6.81D-07 8.41D-05. 22 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 7.01D-11 6.03D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 8.46D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.168 0.001 298.717 0.000 -0.021 86.564 941.284 0.009 853.197 0.001 -0.073 132.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2794.200S Tue Sep 5 16:12:16 2017 -18.74239 -14.12581 -9.95832 -9.95830 -9.94071 -9.94070 -9.93355 -9.93354 -9.92903 -9.92902 -9.92114 -9.91920 -9.91919 -9.91884 -9.91884 -9.91876 -9.91876 -9.91826 -9.91826 -9.91727 -9.91727 -9.91403 -9.91402 -1.00108 -0.83159 -0.80906 -0.79228 -0.76441 -0.74033 -0.73746 -0.71521 -0.69757 -0.68390 -0.66710 -0.66285 -0.60814 -0.60717 -0.57405 -0.56416 -0.55214 -0.54460 -0.51676 -0.50348 -0.48896 -0.47328 -0.46250 -0.45027 -0.42791 -0.42259 -0.42120 -0.41683 -0.40827 -0.40439 -0.39791 -0.39031 -0.37911 -0.37901 -0.37290 -0.36680 -0.36117 -0.35761 -0.34393 -0.34161 -0.31917 -0.31437 -0.30951 -0.30515 -0.30385 -0.29860 -0.28528 -0.26771 -0.23785 -0.23168 -0.22772 -0.20649 -0.19976 -0.17612 -0.10671 -0.08677 -0.06391 -0.05218 -0.03337 -0.02370 0.01153 0.03612 0.06399 0.06497 0.08949 0.09280 0.10515 0.10809 0.11246 0.12025 0.12142 0.12470 0.12548 0.13322 0.13813 0.15050 0.15600 0.16081 0.17300 0.17991 0.18582 0.19340 0.19897 0.20070 0.20687 0.21517 0.21583 0.22829 0.23487 0.24043 0.24113 0.24191 0.24642 0.25751 0.25880 0.26501 0.26833 0.27913 0.28528 0.29339 0.29614 0.30124 0.30338 0.31139 0.31686 0.32260 0.32577 0.33829 0.33941 0.34346 0.34519 0.34890 0.35299 0.35621 0.35980 0.36113 0.36802 0.37143 0.37189 0.37859 0.37871 0.38179 0.38757 0.39262 0.39524 0.40307 0.40504 0.41096 0.41238 0.42018 0.42087 0.42855 0.43791 0.44393 0.44795 0.47242 0.47573 0.47821 0.48063 0.48779 0.50821 0.51169 0.52385 0.54413 0.54954 0.55881 0.57151 0.57413 0.57534 0.59156 0.59422 0.61490 0.61722 0.61978 0.64071 0.64371 0.64835 0.65784 0.66491 0.68376 0.69068 0.70791 0.71293 0.74185 0.74904 0.76193 0.78734 0.78780 0.81938 0.85320 0.86089 0.90403 0.90841 0.92771 0.93253 0.94122 0.94403 0.95195 0.97824 0.98123 0.98955 0.99209 1.00768 1.01564 1.01982 1.03259 1.06498 1.08365 1.08908 1.12451 1.13454 1.14884 1.15721 1.17273 1.19491 1.20079 1.21739 1.23860 1.26395 1.27381 1.28713 1.28721 1.34515 1.40347 1.43936 1.44200 1.46754 1.49636 1.55853 1.68260 22.23373 22.40509 22.46207 22.47480 22.54619 22.56374 22.56393 22.57709 22.61153 22.64177 22.64324 22.67488 22.67923 22.68447 22.71658 22.75448 22.75620 22.76234 22.76637 22.79408 22.80471 31.46695 41.54711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.327279 -0.128599 0.280243 0.280254 0.106999 0.106959 -0.402966 0.239645 0.239644 0.416403 0.416403 -0.419361 -0.419344 -0.460174 -0.460174 -0.382778 -0.382782 -0.438835 -0.438835 -0.265938 -0.265933 -0.243540 -0.243543 0.225693 0.305867 0.305872 0.245110 0.245110 0.222907 0.222910 0.245913 0.245912 0.231181 0.231181 0.232937 0.232938 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 23 O N C C C C C C C C C C C C C C C C C C C C C -0.327279 -0.128599 0.280243 0.280254 0.106999 0.106959 -0.177273 0.239645 0.239644 0.416403 0.416403 -0.113494 -0.113472 -0.215064 -0.215064 -0.159870 -0.159872 -0.192922 -0.192924 -0.034757 -0.034753 -0.010603 -0.010605 0.00000 -5.74833326e-05 -1.59459129e+00 1.24629397e-04 4.63167680e+02 7.88798743e-04 2.98716711e+02 7.51212131e-05 -2.14393888e-02 8.65644364e+01 -7.3648 -0.0008 0.0003 0.0009 4.8921 6.6064 43.7534 55.6572 95.2724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7471 55.6572 95.2699 112.4675 116.7157 158.6062 213.4451 233.3125 246.4367 286.4605 296.5816 317.7739 344.0209 381.4794 410.7827 430.0263 440.5121 481.6296 505.5169 519.8577 521.2186 522.3795 561.2574 564.3105 590.4790 600.7160 610.2452 626.7304 649.8449 667.2969 724.5759 729.2089 760.2039 765.9497 772.7804 785.0709 794.7938 801.6854 838.2032 847.9510 855.7211 872.4755 877.3181 888.9229 889.9624 931.7327 959.4330 961.0167 970.8720 990.3600 991.1514 999.9258 1001.2425 1038.0978 1040.8846 1068.8066 1096.6015 1143.5455 1147.9905 1177.3053 1177.8849 1189.4010 1221.7052 1232.2537 1247.2787 1249.5236 1251.1384 1266.3119 1271.8068 1306.8213 1313.8851 1365.5598 1397.5016 1407.2761 1410.2323 1418.9084 1427.6409 1451.5578 1456.9442 1458.5895 1496.2000 1528.8879 1547.8287 1566.5221 1581.5641 1604.4818 1609.7119 1622.2310 1626.1926 3125.2705 3125.2917 3134.5941 3134.7946 3136.3604 3136.4906 3149.5957 3150.1397 3165.5834 3165.8813 3187.3302 3188.6433 3189.3075 4.4315 4.6305 7.6745 4.2906 5.5412 3.8482 4.2752 5.9132 5.4847 3.4568 6.9424 4.7756 11.2682 5.6583 3.0608 3.0820 5.0717 4.0014 7.1316 6.0412 7.6075 3.5078 2.7509 3.4626 7.3887 6.7938 4.1001 7.3416 6.5093 3.9962 5.8575 2.6182 1.3099 1.3817 6.1285 2.4014 3.0887 6.3834 1.4231 1.7003 4.3905 1.7619 4.6262 1.7410 1.7509 7.3909 1.3909 1.3871 3.9561 1.3338 1.3354 1.3396 1.3415 2.2196 2.3261 2.9621 1.9694 1.3379 1.3823 1.2696 1.0902 1.5604 2.2822 1.6362 2.2783 2.3202 1.8276 4.0246 1.9314 1.9936 2.4114 5.4032 8.3072 2.1740 5.3350 2.4644 2.7909 4.1069 3.0482 2.6005 3.4530 4.3805 6.9807 5.0734 8.1904 6.5375 6.5768 6.2438 6.6776 1.0861 1.0861 1.0890 1.0890 1.0897 1.0896 1.0946 1.0942 1.1006 1.1005 1.0888 1.0944 1.0946 0.0050 0.0085 0.0410 0.0320 0.0445 0.0570 0.1148 0.1896 0.1963 0.1671 0.3598 0.2841 0.7857 0.4852 0.3043 0.3358 0.5799 0.5469 1.0738 0.9619 1.2177 0.5640 0.5106 0.6497 1.5178 1.4444 0.8996 1.6990 1.6196 1.0484 1.8119 0.8203 0.4460 0.4776 2.1563 0.8720 1.1496 2.4172 0.5891 0.7203 1.8942 0.7902 2.0979 0.8105 0.8171 3.7803 0.7544 0.7548 2.1971 0.7708 0.7729 0.7891 0.7924 1.4093 1.4849 1.9937 1.3954 1.0308 1.0734 1.0368 0.8912 1.3006 2.0069 1.4638 2.0883 2.1344 1.6856 3.8024 1.8406 2.0060 2.4526 5.9363 9.5589 2.5367 6.2512 2.9233 3.3515 5.0984 3.8122 3.2597 4.5544 6.0329 9.8536 7.3354 12.0706 9.9160 10.0406 9.6811 10.4044 6.2502 6.2504 6.3045 6.3054 6.3155 6.3153 6.3973 6.3972 6.4979 6.4985 6.5172 6.5563 6.5600 0.0000 1.0009 0.6202 0.0000 0.3651 3.5238 0.0000 2.5785 0.1043 3.1556 0.3623 0.0000 2.0928 2.6229 0.0000 13.1365 11.7360 8.1518 0.0611 0.0045 3.7872 0.0000 7.0456 0.0000 11.1691 0.0719 0.0254 0.8980 3.5599 0.0000 2.0071 5.6283 0.0000 134.3414 0.0020 0.0791 0.0000 1.1322 0.0000 96.8723 0.6248 17.6800 4.0139 0.0001 32.0910 14.5589 0.0000 11.1122 1.0168 0.0000 0.8298 0.0000 0.3670 5.5348 2.6565 20.2283 8.0817 0.0673 4.4955 0.0301 7.0578 0.6031 8.5805 0.0071 4.1580 48.8443 0.0131 88.5418 11.3910 8.8324 28.7322 0.4800 0.3679 1.8142 4.2797 6.6298 11.4064 0.2800 2.7554 6.7960 31.2775 10.9807 2.5655 7.6554 10.6002 6.8296 7.7063 0.5269 3.1109 1.7934 3.3281 0.2588 0.3415 26.7516 6.0907 6.7633 53.3525 33.6370 29.2334 6.6642 17.9603 1.0519 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 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