Gaussian 09 GINC-KIMIK2034 CBGUSER 000181202 EM64L-G09RevD.01 19-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 252.22469999999987 0 1 AuxInfo=1/0/N:19,21,12,20,13,18,15,17,16,14,11,8,10,9,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:33C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s3;s4;s2;s7s9;s8;s5;s7;s8;s10s14;s10s15;s6;s12s13;s9;s18s20;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32454.inp" -scrdir="/scratch/" chk=000181202.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181202 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 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 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 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 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 2 4 7 3 10 5 8 6 9 6 13 18 11 14 12 15 11 20 16 17 22 19 23 24 19 25 16 26 17 27 28 29 21 30 31 21 32 33 1.3793 1.3927 1.4693 1.4255 1.4433 1.4279 1.4445 1.4043 1.4567 1.425 1.4612 1.4448 1.373 1.458 1.503 1.377 1.4926 1.3632 1.4752 1.3737 1.0711 1.4989 1.1156 1.1157 1.3436 1.0906 1.3603 1.0886 1.4362 1.089 1.0914 1.0887 1.3739 1.0876 1.0908 1.4497 1.0865 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 5 1 1 6 3 3 6 4 4 5 1 1 11 3 3 12 4 4 11 2 2 16 7 7 9 8 8 8 19 19 23 5 5 19 7 7 16 8 8 17 10 10 14 10 10 15 6 6 21 12 12 13 9 9 21 18 18 20 1 1 1 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 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 4 7 7 3 10 10 5 8 8 6 9 9 6 13 13 5 18 18 11 14 14 12 15 15 11 20 20 16 17 17 9 22 22 19 23 24 23 24 24 19 25 25 16 26 26 17 27 27 14 28 28 15 29 29 21 30 30 13 31 31 21 32 32 20 33 33 121.8294 128.3122 109.8584 117.267 117.3713 125.3617 120.9855 115.1926 123.8219 123.2916 107.7948 128.9136 120.7765 116.9506 122.2729 115.8501 112.4247 131.7252 107.36 112.3412 140.2988 118.3508 119.9071 121.7422 105.7767 115.3543 138.869 116.0317 116.2746 127.6937 109.2101 128.293 122.4969 114.8735 109.2967 109.2907 108.901 108.8953 105.1336 121.8671 116.7833 121.3496 121.1292 117.593 121.2778 122.8799 120.1614 116.9587 124.8144 115.2361 119.9496 120.3842 121.5863 118.0295 120.3833 118.7808 120.8359 124.136 114.5276 121.3364 118.442 122.9969 118.5611 124.4821 119.3574 116.1605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 4 4 7 7 2 2 7 7 2 2 4 4 1 1 10 10 1 1 3 3 2 2 8 8 2 2 5 5 1 1 9 9 1 1 6 6 3 3 13 13 3 3 6 6 4 4 5 5 1 1 14 14 1 1 11 11 3 3 3 15 15 15 3 3 12 12 4 4 20 20 4 4 11 11 2 2 17 17 2 2 16 16 8 8 23 23 24 24 5 5 25 25 7 7 26 26 8 8 27 27 6 6 30 30 9 9 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 2 2 2 2 4 4 4 4 7 7 7 7 3 3 3 3 10 10 10 10 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 13 13 13 13 18 18 18 18 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 11 11 11 11 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 3 10 3 10 6 9 6 9 11 14 11 14 5 8 5 8 16 17 16 17 6 13 6 13 12 15 12 15 5 18 5 18 11 20 11 20 4 18 4 18 19 25 19 25 21 30 21 30 9 22 9 22 16 26 16 26 19 23 24 19 23 24 17 27 17 27 7 22 7 22 21 32 21 32 14 28 14 28 15 29 15 29 13 31 13 31 13 31 12 31 12 31 10 28 10 28 10 29 10 29 20 33 20 33 18 33 18 33 0.0025 -179.9944 179.9903 -0.0066 -0.0033 179.9894 -179.9931 -0.0004 -179.9875 0.0078 0.0014 179.9968 0.0016 -179.9974 179.9982 -0.0009 0.0009 -179.9996 -179.9956 0.0038 -0.0051 179.9911 179.9939 -0.0099 179.992 -0.0032 -0.007 179.9978 -0.0002 179.9971 -179.9912 0.006 -0.0007 -179.9961 179.9915 -0.0039 0.0042 -179.9924 -179.9918 0.0117 0.0097 -179.9867 -179.9942 0.0094 -0.0038 179.9984 179.9929 -0.0049 -0.0018 -179.999 -179.9952 0.0077 -0.0036 179.9973 179.9895 -0.0096 0.0228 122.7498 -122.6921 -179.9821 -57.255 57.303 0.0045 -179.9968 -179.9906 0.0082 0.0016 179.999 179.9953 -0.0074 -0.0006 179.9983 -179.9938 0.005 0.0027 179.9999 -179.9967 0.0005 -0.0027 179.9979 179.9967 -0.0028 -0.0243 179.9775 -122.9637 57.0381 122.9028 -57.0954 0.0081 -179.9939 -179.9956 0.0024 -0.0011 -179.9982 179.998 0.0009 -0.0013 179.9982 179.9999 -0.0006 0.0 -179.9984 179.9978 -0.0006 0.0023 -179.9992 -179.9966 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10350 LenP2D= 34780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.85D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00885 0.01341 0.01363 0.01450 0.01520 0.01561 0.01574 0.01653 0.01680 0.01699 0.01737 0.01752 0.01783 0.01810 0.01845 0.01853 0.01887 0.01893 0.01904 0.01967 0.01975 0.01989 0.02061 0.02094 0.02166 0.02175 0.02187 0.02247 0.04195 0.06666 0.10449 0.11373 0.13156 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16083 0.22051 0.22167 0.22488 0.22631 0.22943 0.23530 0.23925 0.24200 0.24686 0.24857 0.24984 0.25002 0.25040 0.29673 0.30541 0.31180 0.31728 0.32008 0.32021 0.32927 0.33249 0.34028 0.34667 0.34709 0.34737 0.34766 0.34938 0.34971 0.35024 0.35132 0.35182 0.35396 0.35977 0.36598 0.36926 0.37214 0.37543 0.38480 0.38882 0.39464 0.41302 0.42167 0.43339 0.45832 0.47981 0.48035 0.48710 0.49670 0.51536 0.52773 0.55665 RFO step: Lambda=-4.83167748D-05 EMin= 8.84806402D-03 1 2 3 0.00186404 0.00000445 0.00000000 0.00000410 0.00000134 0.00000134 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 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 D105 D106 D107 D108 2.62785 2.62907 2.75174 2.72994 2.71775 2.74040 2.73135 2.67598 2.72648 2.74518 2.76455 2.73472 2.67638 2.75180 2.87807 2.66147 2.81052 2.65058 2.77944 2.66354 2.06541 2.86041 2.10149 2.10152 2.58645 2.07045 2.64045 2.07295 2.70861 2.07450 2.07483 2.07351 2.65802 2.07175 2.07440 2.73968 2.07315 2.07250 2.13004 2.22703 1.92612 2.05526 2.05142 2.17650 2.10542 2.03793 2.13984 2.15298 1.88670 2.24351 2.09044 2.05456 2.13818 2.03222 1.98932 2.26164 1.86620 1.98900 2.42799 2.08656 2.07137 2.12526 1.86467 2.01295 2.40557 2.04166 2.03037 2.21116 1.88109 2.22381 2.17829 2.00042 1.91815 1.91807 1.90027 1.90017 1.81775 2.13219 2.06667 2.08433 2.09487 2.10277 2.08555 2.14952 2.07266 2.06101 2.16238 2.04311 2.07769 2.10070 2.10782 2.07466 2.08545 2.11662 2.08112 2.15280 2.03565 2.09474 2.07133 2.14114 2.07071 2.16381 2.06851 2.05086 0.00002 -3.14155 3.14150 -0.00007 -0.00002 3.14150 -3.14153 0.00000 -3.14150 0.00006 0.00000 3.14155 0.00002 -3.14158 3.14159 -0.00001 0.00003 -3.14157 -3.14154 0.00004 -0.00005 3.14148 3.14155 -0.00010 3.14148 -0.00003 -0.00012 3.14155 -0.00001 3.14154 -3.14152 0.00003 0.00001 -3.14155 3.14153 -0.00003 0.00005 -3.14150 -3.14148 0.00016 0.00012 -3.14144 -3.14154 0.00009 -0.00001 -3.14159 3.14153 -0.00004 0.00001 -3.14158 -3.14153 0.00006 -0.00001 3.14158 3.14153 -0.00007 0.00031 2.14674 -2.14592 -3.14136 -0.99493 0.99559 0.00005 -3.14157 -3.14146 0.00010 -0.00001 3.14158 3.14154 -0.00006 0.00001 3.14158 -3.14154 0.00004 0.00001 -3.14159 -3.14157 0.00001 -0.00003 3.14157 3.14156 -0.00003 -0.00031 3.14135 -2.15634 0.98533 2.15552 -0.98600 0.00010 -3.14156 -3.14153 -0.00001 -0.00002 3.14158 3.14158 -0.00001 -0.00002 3.14157 -3.14158 0.00000 -0.00001 -3.14159 3.14157 -0.00001 0.00001 3.14159 -3.14156 0.00001 -0.00032 0.00049 -0.00061 -0.00052 -0.00059 0.00008 -0.00136 -0.00099 0.00010 0.00026 -0.00146 -0.00133 0.00159 -0.00162 -0.00093 0.00065 -0.00136 0.00029 -0.00111 0.00064 -0.00101 -0.00094 0.00015 0.00015 -0.00002 -0.00023 0.00069 -0.00050 -0.00169 -0.00027 -0.00042 -0.00036 0.00078 -0.00051 -0.00030 -0.00172 -0.00043 -0.00017 0.00024 -0.00028 0.00004 -0.00015 0.00001 0.00014 -0.00001 0.00002 -0.00001 -0.00008 -0.00014 0.00022 0.00009 -0.00027 0.00019 -0.00009 0.00007 0.00002 -0.00020 0.00040 -0.00019 0.00035 0.00014 -0.00049 0.00039 -0.00035 -0.00004 0.00021 -0.00024 0.00003 -0.00008 -0.00063 0.00071 -0.00020 0.00002 0.00002 0.00007 0.00007 0.00004 0.00019 0.00017 -0.00036 -0.00005 0.00037 -0.00032 -0.00010 -0.00030 0.00041 -0.00030 0.00048 -0.00018 0.00005 -0.00049 0.00044 -0.00005 0.00038 -0.00033 -0.00005 0.00020 -0.00015 0.00000 -0.00043 0.00043 0.00012 -0.00041 0.00028 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 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00004 0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00003 0.00003 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00004 -0.00006 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00003 0.00003 -0.00008 -0.00055 0.00035 -0.00005 -0.00052 0.00038 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00008 0.00006 0.00068 0.00066 -0.00047 -0.00049 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 2.62737 2.63013 2.74870 2.72918 2.71535 2.74178 2.72662 2.67354 2.72565 2.74747 2.75938 2.73024 2.68290 2.74609 2.87533 2.66479 2.80498 2.65333 2.77522 2.66709 2.06303 2.85763 2.10191 2.10193 2.58772 2.06988 2.64414 2.07155 2.70304 2.07396 2.07363 2.07261 2.66177 2.07032 2.07365 2.73393 2.07213 2.07217 2.13127 2.22516 1.92676 2.05468 2.05155 2.17695 2.10535 2.03864 2.13920 2.15274 1.88579 2.24465 2.09031 2.05338 2.13950 2.03202 1.99013 2.26103 1.86525 1.99160 2.42633 2.08896 2.07127 2.12295 1.86689 2.01115 2.40514 2.04329 2.02913 2.21077 1.88008 2.21801 2.18510 1.99903 1.91824 1.91818 1.90063 1.90055 1.81840 2.13342 2.06918 2.08058 2.09427 2.10719 2.08172 2.14916 2.06928 2.06475 2.16050 2.04753 2.07515 2.10121 2.10338 2.07860 2.08444 2.12110 2.07765 2.15239 2.03825 2.09255 2.07156 2.13746 2.07417 2.16443 2.06483 2.05392 0.00001 -3.14158 3.14154 -0.00004 -0.00002 3.14154 -3.14156 -0.00001 -3.14154 0.00004 0.00001 3.14158 0.00002 -3.14158 -3.14158 0.00000 0.00002 -3.14157 -3.14157 0.00003 -0.00004 3.14151 3.14157 -0.00007 3.14151 -0.00003 -0.00010 3.14155 0.00000 3.14157 -3.14155 0.00002 0.00000 -3.14157 3.14156 -0.00002 0.00003 -3.14154 -3.14152 0.00010 0.00008 -3.14148 -3.14155 0.00007 -0.00001 -3.14159 3.14156 -0.00002 -0.00001 -3.14159 -3.14157 0.00003 -0.00001 3.14159 3.14155 -0.00003 0.00023 2.14619 -2.14557 -3.14141 -0.99545 0.99597 0.00004 -3.14157 -3.14150 0.00008 0.00000 3.14159 3.14157 -0.00004 0.00000 3.14159 -3.14156 0.00003 0.00001 -3.14159 -3.14159 0.00000 -0.00002 3.14157 3.14157 -0.00002 -0.00023 3.14141 -2.15566 0.98599 2.15505 -0.98649 0.00008 -3.14157 -3.14155 -0.00001 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14157 -0.00001 0.00001 3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001722 0.000395 0.007720 0.001865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.002814e-05 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 2 4 7 3 10 5 8 6 9 6 13 18 11 14 12 15 11 20 16 17 22 19 23 24 19 25 16 26 17 27 28 29 21 30 31 21 32 33 1.3906 1.3912 1.4562 1.4446 1.4382 1.4502 1.4454 1.4161 1.4428 1.4527 1.4629 1.4471 1.4163 1.4562 1.523 1.4084 1.4873 1.4026 1.4708 1.4095 1.093 1.5137 1.1121 1.1121 1.3687 1.0956 1.3973 1.097 1.4333 1.0978 1.098 1.0973 1.4066 1.0963 1.0977 1.4498 1.0971 1.0967 -DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0014|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0015|-DE/DX = -0.0013|-DE/DX = 0.0016|-DE/DX = -0.0016|-DE/DX = -0.0009|-DE/DX = 0.0006|-DE/DX = -0.0014|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = 0.0006|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0017|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0017|-DE/DX = -0.0004|-DE/DX = -0.0002 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 2 2 4 1 1 3 2 2 5 1 1 6 3 3 6 4 4 5 1 1 11 3 3 12 4 4 11 2 2 16 7 7 9 8 8 8 19 19 23 5 5 19 7 7 16 8 8 17 10 10 14 10 10 15 6 6 21 12 12 13 9 9 21 18 18 20 1 1 1 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 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 4 7 7 3 10 10 5 8 8 6 9 9 6 13 13 5 18 18 11 14 14 12 15 15 11 20 20 16 17 17 9 22 22 19 23 24 23 24 24 19 25 25 16 26 26 17 27 27 14 28 28 15 29 29 21 30 30 13 31 31 21 32 32 20 33 33 122.0421 127.5992 110.3587 117.758 117.538 124.704 120.6319 116.7645 122.6036 123.3566 108.1 128.5435 119.7735 117.7177 122.5087 116.4379 113.9798 129.5824 106.9252 113.9614 139.1134 119.5513 118.6805 121.7682 106.8378 115.3333 137.829 116.9786 116.3315 126.6899 107.7784 127.4147 124.8069 114.6154 109.9019 109.8972 108.8777 108.872 104.1492 122.1655 118.4114 119.423 120.0274 120.4797 119.493 123.1583 118.7545 118.0872 123.8954 117.0616 119.0429 120.3612 120.7694 118.8694 119.4874 121.2735 119.2391 123.3464 116.6339 120.0197 118.6787 122.6781 118.6432 123.9774 118.5171 117.5056 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003 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 D105 D106 D107 4 4 7 7 2 2 7 7 2 2 4 4 1 1 10 10 1 1 3 3 2 2 8 8 2 2 5 5 1 1 9 9 1 1 6 6 3 3 13 13 3 3 6 6 4 4 5 5 1 1 14 14 1 1 11 11 3 3 3 15 15 15 3 3 12 12 4 4 20 20 4 4 11 11 2 2 17 17 2 2 16 16 8 8 23 23 24 24 5 5 25 25 7 7 26 26 8 8 27 27 6 6 30 30 9 9 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 2 2 2 2 4 4 4 4 7 7 7 7 3 3 3 3 10 10 10 10 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 13 13 13 13 18 18 18 18 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 11 11 11 11 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 3 10 3 10 6 9 6 9 11 14 11 14 5 8 5 8 16 17 16 17 6 13 6 13 12 15 12 15 5 18 5 18 11 20 11 20 4 18 4 18 19 25 19 25 21 30 21 30 9 22 9 22 16 26 16 26 19 23 24 19 23 24 17 27 17 27 7 22 7 22 21 32 21 32 14 28 14 28 15 29 15 29 13 31 13 31 13 31 12 31 12 31 10 28 10 28 10 29 10 29 20 33 20 33 18 33 18 0.0011 -179.9976 179.9949 -0.0038 -0.0014 179.9947 -179.9962 -0.0001 -179.9947 0.0033 -0.0002 179.9977 0.0011 -179.9995 -180.0003 -0.0008 0.0017 -179.9988 -179.9969 0.0026 -0.0029 179.9935 179.9976 -0.0059 179.9935 -0.002 -0.007 179.9975 -0.0006 179.9972 -179.9958 0.002 0.0004 -179.9976 179.9962 -0.0018 0.0026 -179.9947 -179.9936 0.009 0.0067 -179.991 -179.9969 0.0053 -0.0007 -179.9996 179.9966 -0.0022 0.0004 -179.9993 -179.9967 0.0035 -0.0008 179.9991 179.9962 -0.0039 0.018 122.9993 -122.9521 -179.9866 -57.0053 57.0433 0.0031 -179.9987 -179.9923 0.0059 -0.0005 179.9993 179.9968 -0.0035 0.0004 179.9993 -179.9967 0.0022 0.0005 -179.9999 -179.999 0.0007 -0.0015 179.9987 179.998 -0.0019 -0.0179 179.986 -123.5489 56.455 123.5024 -56.4936 0.0059 -179.9982 -179.9964 -0.0005 -0.0009 179.9995 179.9992 -0.0004 -0.0013 179.9985 -179.9996 0.0003 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 252.22469999999987 AuxInfo=1/0/N:19,21,12,20,13,18,15,17,16,14,11,8,10,9,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:33C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s3;s4;s2;s7s9;s8;s5;s7;s8;s10s14;s10s15;s6;s12s13;s9;s18s20;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.379285 0.000000 2.395033 1.425536 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6.934256 8.308520 5.755547 6.854426 3.202130 8.322797 8.322457 8.391961 0.000000 5.260570 3.869977 3.448564 6.116254 4.695584 5.951027 6.253686 2.162452 7.447149 3.444166 7.501382 2.758426 4.964196 5.968141 1.097776 4.745386 2.177430 7.297337 4.242649 8.509047 8.407042 8.489572 2.774696 2.775146 6.047803 6.895499 0.000000 3.847114 3.461770 4.738919 5.233330 5.974291 6.198584 3.464311 5.033582 5.753539 2.199590 4.814745 6.540246 7.226926 2.155781 4.237080 1.097955 2.816606 7.543701 7.453300 7.154932 7.909496 5.331517 6.925959 6.925809 8.161811 2.470340 4.940227 0.000000 4.593965 3.433107 3.983043 5.843424 5.432696 6.257112 5.039060 3.471456 6.876900 2.184721 6.441818 4.747215 6.273994 4.248558 2.185659 2.859419 1.097255 7.704180 6.016504 8.171499 8.495919 7.248911 4.944077 4.944197 7.347962 4.953900 2.479969 2.660891 0.000000 4.664363 5.085163 4.371339 3.419667 2.947567 2.223372 5.753451 5.438929 4.004539 6.522451 5.444566 5.455635 2.947839 7.057162 6.747029 7.343996 7.222971 1.096322 4.271617 3.497987 2.164899 6.290259 6.145331 6.144767 2.269327 7.972386 7.600369 8.421738 8.317889 0.000000 6.189501 5.411098 3.966518 5.900014 3.473234 4.695373 7.644970 3.545072 7.245461 6.334471 8.205324 2.232918 2.140483 8.309093 4.770711 7.745628 6.036246 5.193332 1.097726 7.530331 6.599436 9.285105 2.554381 2.554524 2.456121 9.405833 4.964332 8.517207 6.948881 4.725072 0.000000 4.489060 5.790785 6.200800 3.433023 5.467339 4.024600 4.369400 7.643657 2.198299 6.891554 3.098135 8.434253 6.475936 5.764638 8.469378 6.816466 8.166513 3.487226 7.799014 1.097062 2.197777 3.176152 9.159730 9.159098 6.318164 6.158973 9.548954 7.833460 9.075199 4.360257 8.591698 0.000000 5.193776 6.147464 5.964473 3.812595 4.767305 3.453415 5.733383 7.280099 3.430496 7.510142 4.849600 7.631367 5.253300 7.185616 8.416959 7.903661 8.536045 2.157351 6.617808 2.184785 1.096720 5.327526 8.341027 8.340393 4.720701 7.855549 9.400353 8.995731 9.578575 2.465676 7.167694 2.482182 0.000000 0.4736214 0.3619659 0.2054255 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10325 LenP2D= 34628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.92D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -806.091306125799 -806.172992787876 -0.081686662076 -806.109702640704 0.063290147172 -805.884695839899 0.225006800805 -806.311065736781 -0.426369896883 -806.327071194359 -0.016005457578 -806.332622573878 -0.005551379519 -806.332884391960 -0.000261818082 -806.333104534374 -0.000220142414 -806.333117635481 -0.000013101107 -806.333112428410 0.000005207071 -806.333112501643 -0.000000073233 -806.333112799079 -0.000000297435 -806.333112948549 -0.000000149470 -806.333113027493 -0.000000078944 -806.333113037440 -0.000000009947 -806.333113037877 -0.000000000437 -806.333113037887 -0.000000000010 -806.333113037923 -0.000000000036 -806.333113037896 0.000000000027 -806.333113038 20 8.030258031060e+02 -4.846512401768e+03 1.749976020190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.20538589e-01 -5.54282383e-01 -2.89983349e-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 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 0.016725581 0.000804708 -0.000003950 0.000357312 0.011758254 0.000000510 -0.010685954 0.009790540 -0.000001201 0.007538528 0.014867072 -0.000001991 -0.012001711 -0.014704395 -0.000000152 0.016573486 0.004220890 0.000002193 -0.040153948 0.001218942 0.000001238 0.011659008 -0.019257656 0.000002071 -0.033333779 0.023398838 0.000001764 0.031088499 -0.002863423 0.000002448 0.024730992 -0.018693295 0.000005556 -0.010272403 -0.000150536 -0.000009553 0.023392020 0.002099191 0.000001994 0.035344814 -0.002324961 0.000000041 -0.004613861 0.022977807 0.000001623 -0.033509963 -0.001451032 -0.000001131 -0.025120015 -0.002763037 -0.000000467 -0.027653831 -0.008139953 0.000001982 -0.021770840 -0.006395018 0.000001184 0.015295143 -0.020783272 -0.000001657 0.024383037 0.004000706 -0.000001810 0.011597253 0.010205384 -0.000002543 -0.000270590 -0.001146103 -0.002809441 -0.000271383 -0.001147189 0.002815910 -0.001220334 -0.004589509 0.000000905 -0.000521984 0.007257824 -0.000000713 -0.005388992 -0.002256586 -0.000001451 -0.000304213 0.005003211 0.000000953 -0.002118270 0.005390108 -0.000000344 0.002133202 -0.006976945 -0.000000925 0.000461055 -0.005733595 -0.000001878 0.006766122 0.000592558 -0.000001084 0.001166016 -0.004209527 -0.000000081 0.040153948 0.012184834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.343683279881 -806.343969813417 -0.000286533535 -806.343380370173 0.000589443244 -806.344019898514 -0.000639528342 -806.344095336946 -0.000075438432 -806.344100584661 -0.000005247714 -806.344091187890 0.000009396771 -806.344091120734 0.000000067155 -806.344091400124 -0.000000279390 -806.344091632379 -0.000000232254 -806.344091725913 -0.000000093535 -806.344091753311 -0.000000027397 -806.344091753804 -0.000000000494 -806.344091753895 -0.000000000091 -806.344091753909 -0.000000000013 -806.344091753895 0.000000000013 -806.344091754 16 8.021438356048e+02 -4.821034971721e+03 1.737749010625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 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 -9.932052 -9.927107 -9.922685 -9.920893 -9.920409 -9.919149 -9.917590 -9.915129 -9.915067 -9.914467 -9.914282 -9.912423 -9.908952 -9.908691 -9.908408 -9.906874 -9.906208 -9.904170 -9.894587 -9.887366 -9.883266 -0.822526 -0.789521 -0.772051 -0.739890 -0.731712 -0.715137 -0.677385 -0.675020 -0.663589 -0.640977 -0.611028 -0.583859 -0.566771 -0.564741 -0.535757 -0.519511 -0.495140 -0.481262 -0.473652 -0.450610 -0.442046 -0.424338 -0.415716 -0.406321 -0.403017 -0.393821 -0.388149 -0.376959 -0.369563 -0.369437 -0.360379 -0.350817 -0.347072 -0.335323 -0.329107 -0.321983 -0.314160 -0.313680 -0.302329 -0.284394 -0.282215 -0.272700 -0.262625 -0.244438 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.17423 0.81351 0.74986 0.45589 0.94419 0.93057 0.78212 0.27347 0.20421 0.22362 1.17425 0.81360 0.74872 0.46821 0.94595 0.91908 0.77786 -0.10610 -0.15690 0.21057 1.17431 0.81366 0.74509 0.51965 0.91571 0.91506 0.78048 0.00765 -0.10154 0.22622 1.17418 0.81358 0.74275 0.46115 0.92256 0.93318 0.81410 0.10814 0.41081 0.22791 1.17437 0.81373 0.75060 0.50393 0.91642 0.91264 0.75539 -0.32896 -0.19757 0.20953 1.17431 0.81376 0.74986 0.45762 0.91243 0.93073 0.77632 -0.36669 -0.21585 0.21393 1.17435 0.81379 0.75567 0.41214 0.91634 0.91069 0.77668 -0.26992 -0.17560 0.21732 1.17439 0.81381 0.75405 0.42779 0.91023 0.91108 0.75216 -0.26530 -0.06387 0.20626 1.17438 0.81375 0.75765 0.41828 0.91895 0.91339 0.76325 -0.19700 -0.26055 0.21305 1.17433 0.81383 0.75255 0.45168 0.92437 0.91043 0.77856 -0.10972 -0.35617 0.20606 1.17435 0.81408 0.73819 0.59933 0.92392 0.87497 0.80264 0.21235 0.20924 0.28271 1.17421 0.81418 0.72234 0.68647 0.90702 0.86978 0.92308 0.17785 0.12212 0.20634 1.17436 0.81399 0.75048 0.53268 0.93433 0.92269 0.76508 0.12168 0.14496 0.25617 1.17440 0.81404 0.74908 0.58166 0.91869 0.92708 0.75480 0.11686 0.12776 0.25173 1.17435 0.81403 0.74517 0.56079 0.93353 0.90863 0.78012 0.20880 0.04797 0.25675 1.17440 0.81402 0.75069 0.53661 0.91965 0.91430 0.76450 0.16704 0.13308 0.26559 1.17440 0.81397 0.75050 0.59131 0.92750 0.93089 0.74150 0.08276 0.22635 0.25174 1.17439 0.81400 0.75192 0.56841 0.91500 0.93572 0.74991 0.09560 0.18800 0.25070 1.17444 0.81406 0.75238 0.53791 0.92562 0.90995 0.73715 0.00933 0.09738 0.23978 1.17443 0.81400 0.75378 0.60868 0.94982 0.91095 0.72834 0.18878 0.06830 0.24275 1.17442 0.81412 0.75536 0.50220 0.92250 0.91409 0.75845 0.03848 0.07304 0.25467 0.51313 0.22483 0.50390 0.25583 0.50389 0.25583 0.51721 0.24285 0.51546 0.24168 0.51625 0.25565 0.51518 0.25809 0.51533 0.24307 0.51665 0.24951 0.51495 0.26675 0.51548 0.23369 0.51581 0.27042 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 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 -0.551668 0.204747 0.003701 -0.608351 0.489921 0.553586 0.468554 0.379400 0.484863 0.454079 -0.631771 -0.603385 -0.416420 -0.416093 -0.430125 -0.439879 -0.490903 -0.443657 -0.198009 -0.439825 -0.207333 0.262045 0.240267 0.240277 0.239936 0.242862 0.228103 0.226726 0.241603 0.233841 0.218305 0.250828 0.213774 0.00000 -8.09104704e-01 -6.75053040e-01 -2.01187792e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0565 -1.7158 -0.0005 2.6783 -97.9563 -102.8556 -128.2334 0.3929 0.0006 0.0002 11.7255 6.8262 -18.5516 0.3929 0.0006 0.0002 -9.4559 -3.7863 0.0205 -4.7590 -16.0962 -0.0021 -4.0112 -1.5478 0.0065 -0.0007 -3414.0703 -2707.9355 -151.0098 -2.1542 -0.0054 -18.6649 -0.0177 0.0183 0.0007 -1012.7701 -739.7718 -598.6895 0.0087 -0.0049 6.7894 0 -806.3440918 3.498E-9 0.001008 8.7176033,5.0750841,-13.7926874,0.2920988,0.0004214,0.0001532 C01 [X(C21H12)] -0.8091047 -0.675053 -0.0002012 @ 0.000002847 0.000414906 -0.000002303 -0.000466277 0.000261454 0.000000278 -0.001201998 0.000507423 0.000001008 -0.000023587 -0.001736234 -0.000001481 -0.000681487 -0.001365777 0.000001264 0.001635859 0.000076641 -0.000000575 -0.003173215 0.001674707 -0.000000574 0.001682687 -0.001582933 -0.000000465 -0.000370693 0.002191009 0.000000123 0.002007081 0.000625464 -0.000000398 0.003016638 -0.002109637 0.000001283 0.000708146 0.000158461 -0.000001639 0.000891636 0.001469721 0.000000357 0.002339712 -0.001124666 0.000001253 0.000036804 0.002348082 -0.000000683 -0.002082863 -0.000344568 0.000000687 -0.001959764 -0.001778846 0.000000487 -0.002234420 0.000206815 0.000001129 -0.000785963 0.000426742 -0.000000416 -0.000076089 -0.002396086 -0.000000016 0.001623288 0.002002407 0.000000160 -0.001201909 0.000000867 -0.000000414 -0.000028648 0.000029779 0.000171871 -0.000030310 0.000029596 -0.000169609 -0.000336961 0.000056378 -0.000000217 -0.000540793 -0.000262440 -0.000000194 0.000272075 -0.000344165 -0.000000129 0.000481194 -0.000212188 -0.000000190 0.000574073 -0.000062458 -0.000000073 0.000472186 0.000395064 -0.000000015 0.000289183 0.000184472 -0.000000668 -0.000478570 0.000354029 0.000000197 -0.000359862 -0.000094021 -0.000000040 252.22469999999987 AuxInfo=1/0/N:19,21,12,20,13,18,15,17,16,14,11,8,10,9,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:33C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s3;s4;s2;s7s9;s8;s5;s7;s8;s10s14;s10s15;s6;s12s13;s9;s18s20;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000181202 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C21H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22469999999987 0 1 AuxInfo=1/0/N:19,21,12,20,13,18,15,17,16,14,11,8,10,9,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:33C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s3;s4;s2;s7s9;s8;s5;s7;s8;s10s14;s10s15;s6;s12s13;s9;s18s20;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-412.inp" -scrdir="/scratch/" chk=000181202-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 000181202 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 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 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 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 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| 0.003184 0.001009 0.010402 0.003213 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.744113e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.7980377133 234 552 234 69 69 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 33 33 33 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 0 252.22469999999987 AuxInfo=1/0/N:19,21,12,20,13,18,15,17,16,14,11,8,10,9,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:33C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s3;s4;s2;s7s9;s8;s5;s7;s8;s10s14;s10s15;s6;s12s13;s9;s18s20;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390600 0.000000 2.427331 1.444622 0.000000 1.391244 2.433551 2.803281 0.000000 2.831214 2.514895 1.450155 2.438708 0.000000 2.471297 2.907640 2.511061 1.416067 1.452686 0.000000 1.456160 2.554435 3.824735 2.337852 4.272180 3.695359 0.000000 3.725702 2.461015 1.445370 4.247327 2.539843 3.853245 5.012743 0.000000 2.294433 3.625673 4.225492 1.442789 3.830624 2.575463 2.346086 5.662686 0.000000 2.418960 1.438169 2.553623 3.718750 3.862559 4.342941 2.946477 2.916320 4.693396 0.000000 2.308035 3.662931 4.693097 2.353023 4.732728 3.741866 1.416279 6.031508 1.487266 4.314054 0.000000 4.991954 3.865574 2.565157 5.208404 2.979689 4.432269 6.369321 1.523007 6.650812 4.439260 7.249778 0.000000 4.292589 3.828796 2.493313 3.806805 1.462939 2.556318 5.735113 2.910421 5.116931 5.046890 6.144766 2.538143 0.000000 2.441969 2.905037 4.345499 3.654065 5.169451 4.901218 1.456192 5.226261 3.800349 2.531373 2.691594 6.711185 6.599280 0.000000 4.162970 2.772372 2.454908 5.039520 3.803088 4.964307 5.182876 1.408390 6.355202 2.466451 6.410548 2.561584 4.317980 4.994696 0.000000 2.749441 2.480095 3.848963 4.135410 4.987310 5.120967 2.471682 4.382470 4.698594 1.470818 3.869581 5.905223 6.301847 1.397264 3.861946 0.000000 3.681776 2.419349 2.886834 4.852162 4.336016 5.180506 4.354110 2.499258 5.975738 1.409484 5.708980 3.897322 5.212946 3.847848 1.433337 2.574341 0.000000 3.720231 4.341639 3.900583 2.401079 2.623661 1.447149 4.710769 5.155397 2.909681 5.770401 4.349115 5.478213 3.163232 6.055128 6.350965 6.451773 6.626298 0.000000 5.116386 4.313404 2.868807 4.917167 2.479001 3.810053 6.569332 2.555617 6.302886 5.261969 7.184225 1.513665 1.368693 7.211710 3.873477 6.659746 5.053096 4.531024 0.000000 3.582639 4.815173 5.129707 2.404329 4.370482 2.929693 3.742006 6.568557 1.402623 6.001535 2.696567 7.337533 5.404005 5.191655 7.439010 6.095235 7.220661 2.521818 6.715577 0.000000 4.098383 5.062991 4.959226 2.715903 3.858657 2.465066 4.693789 6.318266 2.453761 6.416385 3.924135 6.800470 4.560429 6.137498 7.399523 6.815529 7.461642 1.406565 5.925221 1.449778 0.000000 3.374062 4.696241 5.778269 3.403974 5.811937 4.757467 2.254200 7.098940 2.293966 5.197014 1.092966 8.338284 7.209491 3.182370 7.408387 4.517017 6.606016 5.198481 8.271140 3.151001 4.540775 0.000000 5.673893 4.507433 3.307811 5.943270 3.766629 5.190412 7.009989 2.170098 7.373358 4.926143 7.931211 1.112062 3.261793 7.263515 2.854689 6.378521 4.221637 6.207592 2.148747 8.068805 7.527998 9.010074 0.000000 5.673489 4.507129 3.307494 5.942777 3.766196 5.189900 7.009568 2.170047 7.372810 4.925968 7.930704 1.112074 3.261487 7.263180 2.854863 6.378297 4.221664 6.207020 2.148683 8.068200 7.527386 9.009551 1.754424 0.000000 4.940610 4.712599 3.481343 4.174574 2.205873 2.777284 6.327990 4.005973 5.309924 6.013813 6.517535 3.524915 1.095636 7.341006 5.413269 7.190163 6.276972 2.840177 2.132392 5.307985 4.225564 7.532493 4.161929 4.161649 0.000000 3.458478 4.001513 5.442451 4.553011 6.238573 5.872525 2.223579 6.296064 4.425067 3.512505 3.083376 7.791523 7.678317 1.096960 5.972561 2.159828 4.731551 6.934257 8.308520 5.755547 6.854426 3.202130 8.322797 8.322457 8.391961 0.000000 5.260570 3.869976 3.448564 6.116254 4.695584 5.951027 6.253686 2.162452 7.447149 3.444166 7.501382 2.758426 4.964195 5.968140 1.097776 4.745387 2.177430 7.297337 4.242649 8.509047 8.407042 8.489571 2.774696 2.775146 6.047804 6.895498 0.000000 3.847114 3.461770 4.738920 5.233330 5.974291 6.198585 3.464311 5.033582 5.753539 2.199591 4.814745 6.540246 7.226926 2.155781 4.237080 1.097956 2.816606 7.543701 7.453301 7.154931 7.909496 5.331517 6.925959 6.925809 8.161811 2.470340 4.940227 0.000000 4.593964 3.433107 3.983043 5.843423 5.432695 6.257112 5.039059 3.471456 6.876901 2.184721 6.441817 4.747215 6.273993 4.248557 2.185659 2.859419 1.097254 7.704180 6.016503 8.171498 8.495918 7.248911 4.944076 4.944196 7.347961 4.953900 2.479969 2.660891 0.000000 4.664363 5.085163 4.371338 3.419667 2.947567 2.223371 5.753451 5.438928 4.004538 6.522450 5.444566 5.455635 2.947839 7.057162 6.747028 7.343996 7.222971 1.096322 4.271616 3.497987 2.164900 6.290259 6.145331 6.144768 2.269326 7.972387 7.600368 8.421738 8.317888 0.000000 6.189501 5.411097 3.966518 5.900014 3.473234 4.695373 7.644970 3.545072 7.245461 6.334471 8.205325 2.232918 2.140483 8.309093 4.770710 7.745628 6.036246 5.193332 1.097726 7.530331 6.599437 9.285106 2.554381 2.554525 2.456122 9.405833 4.964332 8.517207 6.948881 4.725071 0.000000 4.489060 5.790785 6.200800 3.433022 5.467339 4.024600 4.369400 7.643657 2.198298 6.891553 3.098135 8.434253 6.475936 5.764638 8.469378 6.816466 8.166513 3.487225 7.799014 1.097062 2.197776 3.176152 9.159729 9.159098 6.318163 6.158974 9.548953 7.833460 9.075198 4.360256 8.591697 0.000000 5.193777 6.147464 5.964473 3.812595 4.767305 3.453415 5.733384 7.280098 3.430496 7.510141 4.849601 7.631367 5.253300 7.185617 8.416958 7.903661 8.536046 2.157351 6.617808 2.184786 1.096720 5.327527 8.341027 8.340393 4.720700 7.855549 9.400353 8.995731 9.578575 2.465676 7.167694 2.482182 0.000000 C21H12 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 0 252.22469999999987 AuxInfo=1/0/N:19,21,12,20,13,18,15,17,16,14,11,8,10,9,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:33C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s3;s4;s2;s7s9;s8;s5;s7;s8;s10s14;s10s15;s6;s12s13;s9;s18s20;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4736214 0.3619659 0.2054255 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= 11325 NPrTT= 59130 LenC2= 10325 LenP2D= 34628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.92D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -806.113084223078 -806.184589765801 -0.071505542723 -806.012685699869 0.171904065932 -806.038011932461 -0.025326232592 -806.326889721860 -0.288877789399 -806.321580760427 0.005308961433 -806.321220872641 0.000359887786 -806.338773228107 -0.017552355466 -806.343905940074 -0.005132711967 -806.344123235544 -0.000217295470 -806.344129253978 -0.000006018434 -806.344130249950 -0.000000995973 -806.344091740623 0.000038509328 -806.344092090639 -0.000000350016 -806.344091086301 0.000001004338 -806.344092193826 -0.000001107524 -806.344092289178 -0.000000095353 -806.344092290486 -0.000000001307 -806.344092290578 -0.000000000092 -806.344092290601 -0.000000000024 -806.344092290608 -0.000000000006 -806.344092290622 -0.000000000015 -806.344092291 22 8.021438609169e+02 -4.821035057762e+03 1.737749066841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499936. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 5.60D+03 6.55D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.31D+03 5.99D+00. 99 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.04D+01 3.18D-01. 99 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 4.90D-03 8.60D-03. 84 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 5.46D-07 1.09D-04. 20 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.12D-10 8.95D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.17D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.281 -5.860 309.452 -0.001 -0.001 86.268 1445.651 -128.303 827.220 -0.003 -0.008 137.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3264.800S 2017-09-19T19:44:25.000+02:00 -9.93205 -9.92710 -9.92268 -9.92089 -9.92041 -9.91915 -9.91759 -9.91513 -9.91506 -9.91447 -9.91428 -9.91242 -9.90895 -9.90869 -9.90841 -9.90687 -9.90621 -9.90417 -9.89459 -9.88737 -9.88327 -0.82253 -0.78952 -0.77205 -0.73989 -0.73171 -0.71514 -0.67738 -0.67502 -0.66359 -0.64098 -0.61103 -0.58386 -0.56677 -0.56474 -0.53576 -0.51951 -0.49514 -0.48126 -0.47365 -0.45061 -0.44204 -0.42434 -0.41572 -0.40632 -0.40302 -0.39382 -0.38815 -0.37696 -0.36956 -0.36944 -0.36038 -0.35082 -0.34707 -0.33532 -0.32911 -0.32198 -0.31416 -0.31368 -0.30233 -0.28439 -0.28221 -0.27270 -0.26262 -0.24444 -0.22720 -0.22282 -0.18931 -0.15774 -0.11980 -0.05924 -0.04341 -0.03101 -0.01395 0.01406 0.05108 0.07067 0.08703 0.09262 0.10255 0.10684 0.10777 0.11479 0.11920 0.12679 0.13100 0.13740 0.14852 0.15599 0.16062 0.17057 0.17369 0.17721 0.18992 0.19859 0.19975 0.20474 0.20540 0.21270 0.22641 0.23791 0.23966 0.25187 0.25854 0.26098 0.26945 0.27330 0.27499 0.27524 0.27813 0.28116 0.29003 0.30621 0.30933 0.31009 0.31832 0.32420 0.32554 0.33193 0.33788 0.33995 0.34474 0.35255 0.35335 0.36106 0.36747 0.37165 0.37617 0.38143 0.38578 0.38846 0.39448 0.39832 0.40477 0.40893 0.41162 0.41324 0.42027 0.43086 0.43616 0.44279 0.45195 0.46029 0.46817 0.47030 0.47314 0.49657 0.50538 0.50882 0.51753 0.52609 0.53911 0.54261 0.56479 0.57880 0.58542 0.58796 0.59759 0.60183 0.61145 0.62275 0.63047 0.64230 0.64664 0.65506 0.66456 0.68863 0.69483 0.70146 0.71141 0.73418 0.74650 0.76106 0.77636 0.84033 0.85836 0.87191 0.87548 0.90411 0.91048 0.94096 0.95722 0.96744 0.97773 0.98398 0.98880 0.99619 1.00416 1.01261 1.02429 1.03146 1.06342 1.11776 1.12100 1.13046 1.14931 1.16659 1.17602 1.18790 1.19535 1.20182 1.23417 1.24198 1.25932 1.27327 1.29460 1.33407 1.33581 1.37523 1.41974 1.42642 1.43519 1.50118 22.24234 22.47515 22.48609 22.52647 22.54625 22.57256 22.60226 22.61903 22.62480 22.64613 22.66732 22.67823 22.72105 22.72212 22.73559 22.74946 22.76848 22.77445 22.80265 22.83240 22.89967 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 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 -0.551749 0.204821 0.003828 -0.608171 0.489873 0.553549 0.468477 0.379426 0.484785 0.453966 -0.631720 -0.603395 -0.416393 -0.416068 -0.430143 -0.439878 -0.490889 -0.443666 -0.198025 -0.439823 -0.207346 0.262037 0.240261 0.240272 0.239936 0.242868 0.228106 0.226725 0.241599 0.233834 0.218310 0.250823 0.213773 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 C C C C C C C C C C C C C C C C C C C C C -0.551749 0.204821 0.003828 -0.608171 0.489873 0.553549 0.468477 0.379426 0.484785 0.453966 -0.369683 -0.122862 -0.176457 -0.173201 -0.202037 -0.213153 -0.249290 -0.209832 0.020285 -0.189000 0.006427 0.00000 8.24025920e-01 -6.56797710e-01 2.01384055e-04 3.98281220e+02 -5.86032047e+00 3.09452354e+02 -1.41438708e-03 -1.00199912e-03 8.62679637e+01 -0.0009 -0.0005 0.0005 3.4808 10.1840 16.0104 81.3988 94.5851 107.6782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.3960 94.5792 107.6779 150.0410 238.9104 263.4643 268.2813 292.4237 322.8731 366.9510 378.3120 388.4972 410.3013 455.4566 460.0088 495.8384 500.7986 519.7282 547.9643 576.5180 578.8608 599.2311 611.1348 616.4820 663.2599 674.4703 696.7071 720.8529 747.4683 772.7425 772.9748 792.9458 804.9661 825.9746 833.4302 855.5148 883.8821 900.9277 920.0004 924.0662 932.0654 953.2928 960.4527 977.0943 977.9809 980.9865 983.3108 1018.4506 1054.1363 1083.1064 1125.6553 1133.6841 1157.8318 1175.5416 1184.8114 1192.5552 1206.7020 1226.8573 1238.4773 1257.5543 1310.3496 1320.5225 1326.7130 1337.8357 1369.0941 1381.7428 1394.4242 1418.4269 1427.0735 1436.2140 1455.0603 1462.4805 1463.4556 1495.3201 1514.6840 1546.2253 1574.1727 1601.0713 1608.4348 1630.6558 1682.5382 2937.9293 2964.6980 3108.8149 3110.5559 3114.6507 3117.9487 3129.8336 3132.7175 3136.4865 3143.9044 3151.0860 3176.5554 4.4394 2.6727 4.1382 3.7226 4.1026 4.9267 5.1150 3.9181 3.8027 3.1270 7.6932 5.5960 6.1605 5.7283 3.3581 3.4683 5.4285 6.3420 3.5344 3.4147 4.7328 6.5741 3.4403 6.1974 2.6160 6.3116 1.9775 5.7658 1.9327 1.3632 5.5745 2.4483 1.8239 7.0272 1.9543 1.5916 5.9398 4.1714 6.1874 1.6389 1.7680 2.8145 1.4287 1.3652 1.4236 3.9340 1.3832 2.6137 2.9517 2.6538 1.8011 2.1580 1.2917 1.1010 1.3023 1.3165 1.7866 1.6490 2.0559 2.0226 3.4246 2.7458 2.4983 2.7659 2.2173 2.1224 3.2574 1.4393 2.3704 4.2766 3.7797 3.3288 4.4288 5.9496 6.3036 6.7894 6.3040 6.6467 8.7727 7.0298 10.8918 1.0606 1.0959 1.0875 1.0860 1.0850 1.0861 1.0916 1.0953 1.0961 1.0976 1.0972 1.0956 0.0173 0.0141 0.0283 0.0494 0.1380 0.2015 0.2169 0.1974 0.2336 0.2481 0.6487 0.4976 0.6110 0.7001 0.4187 0.5024 0.8022 1.0093 0.6253 0.6687 0.9344 1.3908 0.7570 1.3877 0.6780 1.6917 0.5655 1.7652 0.6362 0.4796 1.9624 0.9070 0.6963 2.8246 0.7998 0.6863 2.7341 1.9949 3.0856 0.8245 0.9050 1.5069 0.7765 0.7680 0.8022 2.2306 0.7880 1.5973 1.9325 1.8343 1.3447 1.6342 1.0202 0.8964 1.0771 1.1031 1.5328 1.4624 1.8579 1.8845 3.4644 2.8211 2.5909 2.9167 2.4487 2.3875 3.7317 1.7061 2.8443 5.1975 4.7148 4.1949 5.5885 7.8380 8.5208 9.5638 9.2039 10.0387 13.3718 11.0134 18.1669 5.3937 5.6753 6.1924 6.1908 6.2017 6.2211 6.3000 6.3330 6.3532 6.3921 6.4190 6.5133 4.7890 0.3661 2.6744 2.0431 0.7519 1.8864 0.0280 1.0243 0.0306 2.3098 2.1443 7.4366 0.1208 1.1971 0.2603 0.0011 3.6763 6.5573 5.9743 5.4474 0.8634 0.1916 9.1228 0.6539 24.1201 3.0049 1.2390 0.2239 24.0975 12.0684 7.6668 1.7203 36.7391 5.8593 27.6772 92.4541 8.2288 11.0576 2.0383 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