Gaussian 09 GINC-KIMIK2034 CBGUSER 000176537 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,11,12,7,6,14,13,8,16,15,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:36OOCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s6;s5s7;s5;s9;s8;s10s11;s9;s10;s13;s14s15;s15;s16;s17;s18s19;s3;s4;s6;s6;s7;s7;s11;s12;s13;s14;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19925.inp" -scrdir="/scratch/" chk=000176537.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 000176537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 3 31 4 32 4 5 21 6 22 8 9 7 23 24 8 25 26 11 10 13 12 14 12 27 28 15 29 16 30 16 17 18 19 33 20 34 20 35 36 1.429 0.9725 1.4232 0.9724 1.5337 1.5197 1.0954 1.5209 1.0974 1.4148 1.4321 1.5232 1.0978 1.0966 1.5112 1.0968 1.0976 1.3986 1.416 1.417 1.3989 1.4057 1.3904 1.0876 1.0884 1.4074 1.089 1.4017 1.0905 1.4072 1.4055 1.4054 1.3952 1.0882 1.3948 1.088 1.3908 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 8 4 4 4 7 7 23 6 6 6 8 8 25 5 5 7 5 5 10 9 9 12 8 8 12 10 10 11 9 9 15 10 10 16 13 13 16 14 14 15 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 31 32 4 5 21 5 21 21 3 6 22 6 22 22 8 9 9 7 23 24 23 24 24 8 25 26 25 26 26 7 11 11 10 13 13 12 14 14 12 27 27 11 28 28 15 29 29 16 30 30 16 17 17 15 18 18 19 33 33 20 34 34 20 35 35 19 36 36 107.3564 107.6155 109.8508 106.9642 107.8576 113.3411 107.6151 111.0919 110.282 109.031 107.6814 110.3765 109.6139 109.8099 119.2238 120.8561 119.8718 109.7108 110.1864 110.8056 110.4428 110.0211 105.6126 114.1007 108.5875 108.977 109.7961 107.7598 107.4124 122.7447 119.606 117.5976 118.9535 124.0636 116.9825 119.9546 120.4599 119.5853 120.7166 120.2743 119.009 120.868 120.6801 118.4516 122.7362 119.7859 117.4772 121.6849 119.3299 118.985 119.1768 121.6249 119.1983 118.9572 121.6173 119.4254 120.7971 120.4928 118.7101 120.6961 120.5226 118.7813 119.9394 119.9938 120.0668 119.9436 119.9898 120.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 31 31 31 32 32 32 1 1 1 5 5 5 21 21 21 1 1 4 4 21 21 2 2 2 3 3 3 22 22 22 3 3 9 9 3 3 8 8 4 4 4 23 23 23 24 24 24 6 6 25 25 26 26 5 5 7 7 5 5 13 13 5 5 10 10 9 9 14 14 9 9 12 12 8 8 27 27 9 9 29 29 10 10 30 30 13 13 17 17 13 13 16 16 14 14 15 15 15 15 33 33 16 16 34 34 17 17 35 35 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 5 21 3 6 22 2 6 22 2 6 22 2 6 22 8 9 8 9 8 9 7 23 24 7 23 24 7 23 24 7 11 7 11 10 13 10 13 8 25 26 8 25 26 8 25 26 5 11 5 11 5 11 12 27 12 27 12 14 12 14 15 29 15 29 11 28 11 28 16 30 16 30 10 28 10 28 16 17 16 17 15 18 15 18 14 18 14 18 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 55.2496 178.6527 -61.7727 -178.8221 59.8365 -59.2565 -51.6635 68.8741 -170.0514 -171.2438 -50.7062 70.3683 65.5104 -173.9521 -52.8776 -100.5632 76.9064 20.6548 -161.8756 141.9669 -40.5635 -175.6452 62.5511 -53.9651 63.0709 -58.7328 -175.249 -57.8868 -179.6905 63.7933 -3.1004 179.5788 179.4047 2.0839 -179.2013 0.5587 -1.7481 178.012 -44.9108 -167.7219 75.5662 76.7394 -46.0717 -162.7837 -167.0597 70.1292 -46.5828 15.6382 -166.9903 137.7884 -44.8401 -105.5164 71.8551 -1.1883 178.7257 -178.6456 1.2685 0.5188 -179.6499 -179.2581 0.5731 179.7503 -0.5421 -0.4853 179.2223 0.384 -179.819 -179.4487 0.3483 -0.3119 179.841 179.52 -0.3271 -0.0537 -179.8551 -179.9688 0.2297 0.1174 -179.8903 -179.5966 0.3957 -0.0742 -179.9781 179.7735 -0.1304 0.1703 -179.9236 -179.8222 0.0839 179.9208 -0.0273 -0.0869 179.965 179.8736 -0.0905 -0.0299 -179.994 0.0341 -179.9672 179.9832 -0.0182 -0.0234 -179.9936 179.9413 -0.0289 0.0215 179.9916 -179.9772 -0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11628 NPrTT= 59808 LenC2= 10322 LenP2D= 33872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.19D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00420 0.00767 0.00952 0.01136 0.01223 0.01484 0.01831 0.01905 0.01930 0.01957 0.01999 0.02006 0.02025 0.02029 0.02041 0.02085 0.02086 0.02088 0.02131 0.02147 0.02170 0.02173 0.02174 0.02189 0.02995 0.03466 0.04648 0.04887 0.05142 0.05503 0.05992 0.06414 0.06697 0.07656 0.07801 0.08367 0.09461 0.11095 0.12886 0.15391 0.15938 0.15999 0.16000 0.16000 0.16000 0.16002 0.16014 0.16180 0.16487 0.17202 0.18993 0.19706 0.22000 0.22505 0.22578 0.23414 0.23928 0.24387 0.24525 0.24727 0.24963 0.25191 0.28622 0.28915 0.29357 0.30679 0.30856 0.33921 0.33953 0.34001 0.34048 0.34158 0.34361 0.34757 0.34980 0.35003 0.35028 0.35053 0.35109 0.35272 0.35327 0.37544 0.38934 0.40214 0.40553 0.40918 0.41550 0.41782 0.42554 0.43629 0.44397 0.44757 0.44898 0.45174 0.45347 0.45762 0.46662 0.47642 0.49697 0.52934 0.53177 RFO step: Lambda=-7.28120337D-07. 1 2 3 0.00170630 0.00000894 0.00000000 0.00000692 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D109 2.79494 1.88542 2.79602 1.86827 2.91634 2.87551 2.10101 2.89747 2.09980 2.64675 2.74792 2.91544 2.09050 2.09467 2.88247 2.09079 2.09975 2.72483 2.75857 2.67836 2.72084 2.67578 2.61921 2.07329 2.07201 2.67910 2.06810 2.67566 2.07399 2.75651 2.72346 2.72307 2.63010 2.07201 2.62998 2.07258 2.71966 2.07039 2.07052 1.83027 1.91309 1.90862 1.90168 1.89629 1.96447 1.87777 1.91387 1.82152 1.96956 1.91248 1.93408 1.90899 1.91482 2.11592 2.07002 2.09710 1.89140 1.89625 1.93646 1.92522 1.92343 1.89108 1.96499 1.92185 1.91210 1.90853 1.90309 1.84963 2.13808 2.08989 2.05513 2.08153 2.13616 2.06546 2.07148 2.09208 2.11959 2.12122 2.06702 2.09494 2.10428 2.07495 2.10391 2.12709 2.08418 2.07107 2.12305 2.07728 2.08284 2.08662 2.12634 2.07021 2.07173 2.13585 2.07556 2.11080 2.07063 2.10176 2.10866 2.07247 2.10206 2.10098 2.09843 2.08377 2.10013 2.09908 2.08397 0.73076 2.88459 -1.31419 2.93929 0.83801 -1.30119 -0.83280 1.29208 -2.87791 -2.94901 -0.82413 1.28906 1.22380 -2.93451 -0.82131 -1.88671 1.27279 0.23346 -2.89022 2.32303 -0.80065 -3.10670 1.08440 -0.99277 1.14094 -0.95114 -3.02832 -0.96881 -3.06089 1.14512 0.03775 -3.08948 -3.12203 0.03393 3.07760 -0.07351 -0.04628 3.08580 -0.84737 -2.98210 1.27342 1.22649 -0.90823 -2.93590 -2.96933 1.17913 -0.84854 0.28171 -2.87398 2.42393 -0.73176 -1.84420 1.28330 -0.00072 3.13883 -3.12863 0.01093 0.02577 -3.12494 -3.10669 0.02578 3.12711 -0.05926 -0.02392 3.07290 0.00675 3.13740 -3.12558 0.00507 -0.00850 3.13911 3.12372 -0.01185 -0.01985 3.13287 3.12381 -0.00665 0.00468 3.14148 -3.09247 0.04433 -0.01100 3.14088 3.12455 -0.00675 0.01312 -3.13840 -3.12384 0.00783 3.13888 -0.00314 -0.00746 3.13371 3.12822 -0.01130 -0.00307 3.14060 0.00218 -3.14073 -3.13898 0.00129 -0.00230 -3.14130 3.13717 -0.00183 0.00283 -3.14133 -3.13746 0.00157 0.00003 0.00002 0.00010 0.00007 0.00019 -0.00006 0.00001 -0.00001 0.00000 -0.00009 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00015 0.00012 -0.00009 0.00011 -0.00007 -0.00011 0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00012 0.00007 0.00006 -0.00009 0.00002 -0.00009 0.00002 0.00012 0.00001 0.00001 -0.00006 0.00005 0.00005 -0.00008 0.00003 0.00004 -0.00007 0.00002 0.00004 0.00002 -0.00004 -0.00004 -0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00000 -0.00006 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00005 0.00001 -0.00004 0.00003 0.00002 -0.00006 0.00005 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00002 0.00003 -0.00006 0.00003 0.00002 -0.00006 0.00004 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00006 0.00006 -0.00003 -0.00002 -0.00004 -0.00007 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 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0.00018 0.00027 -0.00043 0.00016 -0.00019 0.00004 -0.00004 0.00016 -0.00012 -0.00014 0.00023 -0.00009 0.00012 -0.00020 0.00007 0.00011 -0.00025 0.00013 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00677 0.00638 0.00711 -0.01231 -0.01248 -0.01234 -0.00446 -0.00363 -0.00419 -0.00378 -0.00295 -0.00350 -0.00388 -0.00304 -0.00360 0.00338 0.00243 0.00331 0.00236 0.00259 0.00165 0.00089 0.00123 0.00074 0.00012 0.00046 -0.00003 0.00061 0.00095 0.00046 -0.00116 -0.00138 -0.00019 -0.00042 0.00121 0.00125 0.00028 0.00032 0.00184 0.00179 0.00198 0.00116 0.00111 0.00130 0.00197 0.00191 0.00210 -0.00146 -0.00124 -0.00136 -0.00113 -0.00195 -0.00173 0.00032 0.00035 0.00009 0.00013 -0.00003 -0.00005 -0.00007 -0.00008 -0.00001 0.00039 0.00002 0.00043 -0.00008 -0.00026 -0.00006 -0.00025 0.00009 -0.00007 0.00007 -0.00008 -0.00006 0.00013 -0.00010 0.00009 0.00004 0.00011 -0.00038 -0.00031 -0.00002 0.00001 0.00013 0.00016 -0.00004 -0.00007 -0.00010 -0.00013 0.00004 0.00003 0.00010 0.00010 0.00002 0.00007 0.00005 0.00010 0.00001 0.00002 0.00001 0.00003 0.00005 0.00006 0.00001 0.00001 -0.00008 -0.00009 -0.00010 -0.00011 2.79458 1.88541 2.79596 1.86844 2.91691 2.87528 2.10108 2.89746 2.09985 2.64657 2.74794 2.91546 2.09051 2.09476 2.88272 2.09088 2.09979 2.72503 2.75903 2.67816 2.72102 2.67565 2.61909 2.07334 2.07207 2.67904 2.06814 2.67556 2.07407 2.75694 2.72358 2.72317 2.62999 2.07208 2.62988 2.07263 2.71983 2.07043 2.07056 1.83012 1.91325 1.90903 1.90101 1.89698 1.96429 1.87697 1.91446 1.82203 1.97019 1.91203 1.93367 1.90891 1.91462 2.11542 2.07038 2.09726 1.89125 1.89575 1.93646 1.92525 1.92340 1.89173 1.96556 1.92174 1.91239 1.90832 1.90273 1.84939 2.13840 2.08981 2.05490 2.08150 2.13633 2.06531 2.07128 2.09207 2.11980 2.12128 2.06694 2.09496 2.10437 2.07473 2.10403 2.12727 2.08445 2.07064 2.12320 2.07709 2.08288 2.08658 2.12651 2.07009 2.07159 2.13608 2.07547 2.11092 2.07043 2.10183 2.10877 2.07222 2.10220 2.10097 2.09842 2.08380 2.10013 2.09907 2.08399 0.73753 2.89096 -1.30709 2.92698 0.82553 -1.31353 -0.83726 1.28845 -2.88209 -2.95279 -0.82708 1.28556 1.21992 -2.93755 -0.82491 -1.88333 1.27522 0.23677 -2.88786 2.32563 -0.79901 -3.10581 1.08563 -0.99203 1.14106 -0.95069 -3.02834 -0.96820 -3.05995 1.14558 0.03659 -3.09086 -3.12222 0.03351 3.07881 -0.07226 -0.04600 3.08611 -0.84553 -2.98031 1.27540 1.22766 -0.90713 -2.93460 -2.96736 1.18104 -0.84643 0.28025 -2.87521 2.42258 -0.73289 -1.84615 1.28157 -0.00041 3.13918 -3.12853 0.01106 0.02574 -3.12498 -3.10676 0.02570 3.12709 -0.05887 -0.02390 3.07333 0.00667 3.13714 -3.12564 0.00483 -0.00841 3.13905 3.12379 -0.01194 -0.01991 3.13300 3.12372 -0.00656 0.00472 3.14158 -3.09285 0.04402 -0.01102 3.14088 3.12468 -0.00660 0.01308 -3.13846 -3.12394 0.00771 3.13891 -0.00310 -0.00736 3.13380 3.12824 -0.01123 -0.00302 3.14070 0.00219 -3.14071 -3.13897 0.00132 -0.00225 -3.14124 3.13718 -0.00182 0.00274 -3.14142 -3.13756 0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000039 0.009076 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.914399e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 3 31 4 32 4 5 21 6 22 8 9 7 23 24 8 25 26 11 10 13 12 14 12 27 28 15 29 16 30 16 17 18 19 33 20 34 20 35 36 1.479 0.9977 1.4796 0.9886 1.5433 1.5217 1.1118 1.5333 1.1112 1.4006 1.4541 1.5428 1.1062 1.1084 1.5253 1.1064 1.1111 1.4419 1.4598 1.4173 1.4398 1.416 1.386 1.0971 1.0965 1.4177 1.0944 1.4159 1.0975 1.4587 1.4412 1.441 1.3918 1.0965 1.3917 1.0968 1.4392 1.0956 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 8 4 4 4 7 7 23 6 6 6 8 8 25 5 5 7 5 5 10 9 9 12 8 8 12 10 10 11 9 9 15 10 10 16 13 13 16 14 14 15 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 31 32 4 5 21 5 21 21 3 6 22 6 22 22 8 9 9 7 23 24 23 24 24 8 25 26 25 26 26 7 11 11 10 13 13 12 14 14 12 27 27 11 28 28 15 29 29 16 30 30 16 17 17 15 18 18 19 33 33 20 34 34 20 35 35 19 36 36 104.8667 109.6118 109.356 108.9584 108.6495 112.5557 107.5884 109.6567 104.3652 112.8477 109.5768 110.8146 109.3771 109.711 121.2334 118.6034 120.1551 108.3693 108.6473 110.9513 110.3068 110.2046 108.3508 112.5854 110.1138 109.5554 109.3505 109.0389 105.9762 122.5032 119.7416 117.7503 119.263 122.3927 118.3422 118.6869 119.8676 121.4434 121.5371 118.4317 120.0311 120.5661 118.8858 120.5451 121.8731 119.4148 118.6638 121.6416 119.0195 119.338 119.5546 121.8304 118.6145 118.7016 122.375 118.9208 120.9399 118.6382 120.422 120.8171 118.7436 120.4393 120.3773 120.2312 119.3914 120.3289 120.2683 119.4026 -DE/DX = -0.0001|-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|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D104 D105 D106 D107 D108 31 31 31 32 32 32 1 1 1 5 5 5 21 21 21 1 1 4 4 21 21 2 2 2 3 3 3 22 22 22 3 3 9 9 3 3 8 8 4 4 4 23 23 23 24 24 24 6 6 25 25 26 26 5 5 7 7 5 5 13 13 5 5 10 10 9 9 14 14 9 9 12 12 8 8 27 27 9 9 29 29 10 10 30 30 13 13 17 17 13 13 16 16 14 14 15 15 15 15 33 33 16 16 34 34 17 17 35 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 5 21 3 6 22 2 6 22 2 6 22 2 6 22 8 9 8 9 8 9 7 23 24 7 23 24 7 23 24 7 11 7 11 10 13 10 13 8 25 26 8 25 26 8 25 26 5 11 5 11 5 11 12 27 12 27 12 14 12 14 15 29 15 29 11 28 11 28 16 30 16 30 10 28 10 28 16 17 16 17 15 18 15 18 14 18 14 18 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 41.8696 165.2747 -75.2977 168.4091 48.0144 -74.5527 -47.7157 74.0308 -164.8919 -168.966 -47.2194 73.8578 70.1185 -168.1349 -47.0577 -108.1006 72.9255 13.3762 -165.5977 133.0999 -45.874 -178.0008 62.1317 -56.8815 65.371 -54.4965 -173.5097 -55.5088 -175.3763 65.6105 2.1629 -177.0139 -178.879 1.9442 176.3335 -4.2115 -2.6518 176.8032 -48.5507 -170.8615 72.9618 70.2729 -52.0379 -168.2146 -170.1302 67.559 -48.6177 16.141 -164.6667 138.8811 -41.9266 -105.6648 73.5275 -0.0415 179.8416 -179.257 0.6261 1.4766 -179.0456 -178.0005 1.4773 179.17 -3.3955 -1.3703 176.0643 0.3868 179.7599 -179.0823 0.2908 -0.487 179.8578 178.976 -0.6792 -1.1373 179.5 178.9814 -0.3813 0.2679 179.9933 -177.1853 2.5401 -0.6303 179.9589 179.0238 -0.387 0.7517 -179.8169 -178.9826 0.4489 179.8444 -0.1797 -0.4277 179.5482 179.2335 -0.6472 -0.176 179.9433 0.1249 -179.9506 -179.8505 0.074 -0.1319 -179.9834 179.7468 -0.1047 0.1621 -179.9851 -179.763 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,11,12,7,6,14,13,8,16,15,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:36OOCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s6;s5s7;s5;s9;s8;s10s11;s9;s10;s13;s14s15;s15;s16;s17;s18s19;s3;s4;s6;s6;s7;s7;s11;s12;s13;s14;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.770234 0.000000 1.429008 2.427105 0.000000 2.425420 1.423181 1.533678 0.000000 2.370408 3.784610 1.519704 2.551188 0.000000 2.992093 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7.457719 0.000000 3.520855 0.988645 3.262691 2.036803 4.520406 2.625991 4.051560 4.798733 5.793894 7.031096 6.222543 7.177992 6.137556 8.271140 7.531395 8.519776 8.194754 9.902611 9.585295 10.368844 3.617352 2.492533 2.950554 2.465797 4.779305 4.289089 6.691053 8.230812 5.503021 9.194744 2.885656 0.000000 4.807017 6.730741 5.027216 6.492492 5.125661 7.503697 7.657435 6.465824 4.138893 4.936710 6.977119 6.352193 2.725199 4.657806 2.189515 3.483392 1.096461 3.942225 2.164433 3.455121 4.462026 6.843090 7.368720 8.510530 8.428950 8.206704 8.073183 7.081272 2.482633 5.619147 5.311423 7.717210 0.000000 7.672075 9.783184 7.429530 8.823651 6.395911 9.261680 8.540770 7.015621 4.967280 4.148055 6.447524 5.114585 4.671277 2.736630 3.487079 2.190739 3.942525 1.096760 3.455041 2.164808 7.277208 8.967953 9.232470 10.337455 8.957967 8.960718 7.254384 4.990619 5.619361 2.512081 8.584458 10.689822 5.038978 0.000000 7.183586 9.206512 7.364598 8.862293 7.172511 9.790388 9.735998 8.387698 5.919394 6.209917 8.571416 7.629781 4.656908 5.367666 3.459799 3.952151 2.161693 3.439204 1.095604 2.195283 6.825346 9.144266 9.645081 10.836582 10.429493 10.257819 9.628996 8.076642 4.808275 5.997265 7.759276 10.194792 2.498625 4.349471 0.000000 8.334649 10.484609 8.317536 9.816722 7.665467 10.515641 10.096828 8.606140 6.229960 5.915751 8.362677 7.151386 5.373718 4.661409 3.956079 3.458815 3.439828 2.162088 2.195462 1.095672 7.942318 10.019233 10.416092 11.603208 10.648341 10.568405 9.298901 7.255896 5.984096 4.833784 9.106257 11.456561 4.349408 2.499645 2.514789 0.000000 0.7215286 0.2084816 0.1654693 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= 227 228 228 228 228 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11628 NPrTT= 59808 LenC2= 10313 LenP2D= 33738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.36D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.537969350683 -844.651593175920 -0.113623825237 -844.832634618358 -0.181041442437 -844.844022520998 -0.011387902640 -844.848059910220 -0.004037389222 -844.848662438998 -0.000602528778 -844.848756365082 -0.000093926084 -844.848773970992 -0.000017605910 -844.848775955341 -0.000001984349 -844.848925042066 -0.000149086725 -844.848925397819 -0.000000355753 -844.848925286507 0.000000111313 -844.848925494376 -0.000000207870 -844.848925498082 -0.000000003706 -844.848925498246 -0.000000000164 -844.848925498262 -0.000000000015 -844.848925498273 -0.000000000012 -844.848925498 17 8.418504619497e+02 -4.895693618660e+03 1.745350567891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.67592676e-01 -3.40098122e-01 -7.24863142e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009133678 -0.002125468 0.028134715 -0.009552247 0.034746347 0.008948493 -0.000434156 -0.004866524 -0.012591365 0.000111366 -0.025020014 -0.001741087 0.022900502 -0.006152796 -0.001152976 -0.000370475 -0.005423580 0.002264354 0.001424592 0.000474624 0.002379861 0.003212235 0.031298374 -0.002565484 -0.000449923 0.027902302 -0.001483627 -0.024270618 -0.012878531 0.000840708 -0.020486813 -0.021409166 0.001102907 0.025140816 -0.023624111 0.000523338 0.012214307 0.005954528 -0.001646498 -0.002365838 -0.005481253 0.000277930 0.025326759 0.015856242 -0.000713040 -0.000345205 -0.028437932 0.000740896 -0.019722730 0.020278627 -0.000506365 -0.028615833 0.001326199 0.000218009 0.017067452 0.028379158 -0.000962748 -0.009459390 -0.031967052 0.000961618 -0.005622020 0.003715448 -0.010972216 -0.004424597 -0.008276913 -0.009666645 -0.004859276 0.003658752 0.004353300 0.007613620 -0.000122136 -0.004519720 0.001200964 -0.006993483 0.001799281 0.003440190 -0.004785673 -0.006537693 0.004871775 -0.004069702 0.000618124 -0.004942015 -0.003601761 0.000124490 0.002832189 0.003496043 0.001091880 -0.000803611 -0.004296984 0.000169027 0.009889965 0.016768060 0.002422457 0.013936868 0.003602327 -0.002111923 0.004428218 0.004050336 -0.000013602 -0.000009470 -0.006188401 0.000196534 -0.003355831 0.005524299 -0.000091674 -0.006388091 -0.001310187 0.000108736 0.034746347 0.011988445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.869735630781 -844.869813334334 -0.000077703553 -844.869813206530 0.000000127804 -844.869917079191 -0.000103872661 -844.869915847715 0.000001231475 -844.869917595396 -0.000001747680 -844.869917611810 -0.000000016415 -844.869917682344 -0.000000070534 -844.869917682762 -0.000000000417 -844.869917682983 -0.000000000222 -844.869917683004 -0.000000000020 -844.869917683 11 8.406009816766e+02 -4.865054657236e+03 1.730822786487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 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 -18.776540 -18.744068 -9.959345 -9.950734 -9.916467 -9.913136 -9.912649 -9.912360 -9.911572 -9.911378 -9.910014 -9.905465 -9.904741 -9.903789 -9.903636 -9.903037 -9.902571 -9.901781 -9.901403 -9.896593 -0.947387 -0.908230 -0.799427 -0.777229 -0.746845 -0.718503 -0.705841 -0.685282 -0.671914 -0.651075 -0.633599 -0.585084 -0.571370 -0.557380 -0.543673 -0.531690 -0.503600 -0.476296 -0.472358 -0.458239 -0.453782 -0.436508 -0.421724 -0.410642 -0.406459 -0.392403 -0.391130 -0.385294 -0.370975 -0.367196 -0.360756 -0.357161 -0.349989 -0.346199 -0.336347 -0.327563 -0.316566 -0.309472 -0.302117 -0.292870 -0.288219 -0.281785 -0.264194 -0.263170 -0.259900 -0.237306 -0.225037 -0.214710 -0.207917 -0.171899 -0.086548 -0.040506 -0.030869 0.000460 0.020999 0.026585 0.076900 0.083702 0.099600 0.103711 0.109362 0.111670 0.114723 0.117754 0.127261 0.127990 0.136282 0.137997 0.143079 0.145763 0.148950 0.157805 0.164332 0.171845 0.180033 0.191389 0.195626 0.198023 0.217088 0.219959 0.223184 0.232103 0.236584 0.244559 0.245297 0.254476 0.260220 0.265650 0.270440 0.275605 0.281343 0.291945 0.300862 0.313732 0.318219 0.321603 0.331240 0.337374 0.339136 0.344393 0.352945 0.358894 0.360921 0.366535 0.370778 0.374625 0.378221 0.381853 0.392263 0.395982 0.401036 0.406256 0.409940 0.415886 0.421055 0.422646 0.430395 0.434577 0.436584 0.446166 0.457771 0.463699 0.481897 0.486325 0.493735 0.504019 0.512045 0.518671 0.529593 0.544809 0.554403 0.558247 0.569053 0.581896 0.591398 0.596030 0.617150 0.626388 0.635099 0.644625 0.659663 0.671977 0.691133 0.699994 0.720438 0.736804 0.774803 0.782238 0.798739 0.805018 0.812887 0.838835 0.853911 0.867277 0.889972 0.904044 0.920315 0.942410 0.945472 0.960332 0.974178 0.986152 0.993174 0.995353 1.000829 1.015580 1.039335 1.044048 1.056291 1.070033 1.096826 1.111768 1.114432 1.154999 1.164942 1.180167 1.185578 1.208904 1.221155 1.243862 1.264979 1.281806 1.299139 1.323763 1.383694 1.402868 1.436561 1.441290 1.470326 1.482641 1.735106 1.755652 22.278639 22.446133 22.516633 22.523861 22.572334 22.592919 22.600529 22.635371 22.651932 22.664977 22.683296 22.697162 22.727751 22.764690 22.766389 22.796990 22.804647 22.834879 41.517549 41.539870 29.118357 29.118204 15.958985 15.957823 15.954179 15.953147 15.952703 15.953298 15.953053 15.952743 15.956684 15.953703 15.956464 15.954004 15.955631 15.955554 15.954659 15.952812 15.954487 15.952355 2.443843 2.594604 1.484986 1.488387 1.491730 1.562166 1.565164 1.602302 1.663019 1.655499 1.666787 1.468791 1.576805 1.508148 1.518534 1.359208 1.546034 1.462142 1.394499 1.128561 1.194510 1.551388 1.308475 1.356056 1.407148 1.092450 1.326880 1.387175 1.277416 1.418457 1.449635 1.350110 1.073222 1.495787 1.421251 1.181774 1.420602 1.083921 1.568440 1.799462 1.671062 1.627678 1.866378 1.179631 1.119703 2.190501 1.187349 1.373829 2.032806 1.287339 1.387402 1.457181 1.506183 1.414359 1.552384 1.543149 1.340580 1.808695 1.464920 1.352186 1.239889 1.159764 1.254504 1.396185 1.366951 1.381562 1.175850 1.449164 1.252070 1.487088 1.500576 1.327469 1.523911 0.985031 1.770954 1.511181 1.444873 1.536315 1.379182 1.322129 1.373825 1.354271 1.464067 1.716132 1.309985 1.639421 1.452748 1.396265 1.531168 1.406379 1.291389 1.356387 1.453940 1.487224 1.650691 1.678912 1.747996 1.537741 1.656885 1.775836 1.651446 1.828315 1.773024 1.752890 1.684146 1.539881 2.192177 1.725930 1.837330 1.758783 1.786220 1.599524 1.885540 1.849956 2.033933 2.136141 1.967968 1.784724 2.395910 2.338214 2.267000 2.067799 2.291408 2.021466 1.925110 1.873205 1.712984 2.298786 1.625029 2.233089 2.447286 1.849157 2.054626 1.968193 2.461642 2.011236 2.224310 2.785060 1.992526 2.302983 2.682445 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85942 0.94570 0.92855 1.23997 1.10601 1.08319 0.44951 0.33301 0.37338 1.13232 0.85950 0.93990 0.91948 1.03479 1.06557 1.34247 0.27617 0.37721 0.53597 1.17439 0.81391 0.73230 0.66107 0.90112 0.87705 0.78546 0.11083 0.15519 0.04946 1.17445 0.81400 0.73820 0.57313 0.88165 0.72215 0.93609 0.07913 0.01471 0.20880 1.17433 0.81370 0.74692 0.45995 0.91062 0.89998 0.78794 -0.06822 -0.10580 0.22231 1.17426 0.81419 0.72177 0.64041 0.89764 0.85746 0.91795 0.18174 0.08549 0.17284 1.17424 0.81417 0.72112 0.65944 0.87046 0.88771 0.92177 0.12667 0.15203 0.22458 1.17438 0.81382 0.75157 0.44580 0.90044 0.92288 0.75917 -0.06772 -0.21135 0.21848 1.17433 0.81369 0.74872 0.50315 0.91881 0.91696 0.77355 -0.08971 -0.17029 0.21708 1.17434 0.81378 0.75273 0.44712 0.92862 0.91172 0.77150 -0.15434 -0.33750 0.20608 1.17436 0.81399 0.74809 0.56493 0.93414 0.91994 0.76677 0.11519 0.11689 0.25828 1.17437 0.81396 0.75139 0.56906 0.93252 0.92808 0.75411 0.17831 0.15072 0.24622 1.17433 0.81383 0.74690 0.62240 0.92264 0.94621 0.75574 0.11946 0.25811 0.24690 1.17434 0.81387 0.74579 0.61170 0.92308 0.93323 0.76568 0.24357 0.23306 0.26231 1.17435 0.81376 0.75270 0.45920 0.92996 0.90972 0.76751 -0.14790 -0.28463 0.21298 1.17435 0.81378 0.75324 0.45560 0.92329 0.91641 0.76911 -0.11556 -0.29649 0.20581 1.17438 0.81399 0.75301 0.55267 0.92813 0.92798 0.75518 0.10076 0.17957 0.24949 1.17438 0.81400 0.75250 0.55122 0.91199 0.94133 0.75878 0.08369 0.18405 0.25296 1.17441 0.81413 0.75347 0.53479 0.92825 0.92140 0.75452 0.03788 0.07720 0.25070 1.17441 0.81414 0.75375 0.53600 0.93980 0.90976 0.75412 0.14973 -0.03827 0.25027 0.51634 0.25949 0.51584 0.27342 0.50808 0.24673 0.51358 0.29067 0.51217 0.25606 0.51054 0.26339 0.51645 0.25303 0.51638 0.24276 0.51524 0.19991 0.51579 0.23971 0.47479 0.16163 0.48553 0.16489 0.51624 0.23889 0.51627 0.24418 0.51621 0.25701 0.51621 0.25733 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.451121 -0.483396 -0.260779 -0.142311 0.158278 -0.463751 -0.552197 0.292544 0.193701 0.485959 -0.412584 -0.498738 -0.606503 -0.706624 0.412336 0.400458 -0.435172 -0.424891 -0.246736 -0.243712 0.224168 0.210746 0.245197 0.195751 0.231765 0.226073 0.230523 0.240861 0.284851 0.244495 0.363576 0.349583 0.244866 0.239550 0.226783 0.226451 0.00000 1.14948425e+00 -4.35237048e-01 -5.63147823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9217 -1.1063 -1.4314 3.4364 -84.9980 -106.7193 -124.3415 0.7949 -3.1280 -1.6019 20.3550 -1.3664 -18.9886 0.7949 -3.1280 -1.6019 59.1281 -20.2763 0.9037 -17.6330 20.3435 -6.4777 9.3595 -0.6006 6.7957 -0.4822 -5300.7338 -1729.7591 -226.5837 165.9796 -35.5326 -20.4173 18.9956 15.9325 0.5482 -1217.3076 -1180.5587 -377.8330 -4.9405 25.7934 11.3097 0 -844.8699177 7.965E-9 9.012E-5 15.1334187,-1.0158788,-14.11754,0.5909783,-2.3255794,-1.190962 C01 [X(C18H16O2)] 1.1494842 -0.435237 -0.5631478 @ -0.000004005 -0.000126242 0.000135622 -0.000028525 0.000082636 -0.000139196 -0.000185298 -0.000088583 0.000037458 0.000138268 -0.000088441 0.000030016 0.000006150 -0.000023032 0.000046488 0.000142503 0.000001089 0.000061598 -0.000017689 0.000071803 -0.000038565 0.000025089 0.000266284 -0.000047713 -0.000019340 0.000173927 0.000001986 -0.000251928 -0.000095919 0.000004117 -0.000213198 -0.000154538 0.000008440 0.000290261 -0.000047579 -0.000005834 0.000023103 -0.000132112 -0.000000230 0.000069351 0.000133436 0.000004614 0.000180234 0.000115896 -0.000002508 0.000009996 -0.000218897 -0.000003164 -0.000230116 0.000008350 0.000001647 -0.000153367 0.000162504 0.000000658 0.000163769 0.000129098 -0.000001683 0.000011726 -0.000207834 0.000001452 0.000080623 0.000043986 -0.000039136 -0.000014759 0.000008366 -0.000008957 -0.000077004 0.000024382 -0.000029764 -0.000014348 -0.000012720 -0.000048678 0.000006717 -0.000024204 0.000021107 0.000000654 -0.000054325 0.000004061 0.000037277 0.000009764 0.000008120 -0.000054769 0.000004295 0.000005207 -0.000011337 0.000022368 -0.000000471 0.000000356 -0.000028148 0.000001197 -0.000035455 0.000049958 -0.000060724 0.000072848 0.000021504 0.000053371 0.000048729 0.000000121 -0.000001589 0.000038073 -0.000039010 0.000001681 -0.000024175 -0.000008084 -0.000002923 -0.000010412 0.000019902 0.000002297 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,11,12,7,6,14,13,8,16,15,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:36OOCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s6;s5s7;s5;s9;s8;s10s11;s9;s10;s13;s14s15;s15;s16;s17;s18s19;s3;s4;s6;s6;s7;s7;s11;s12;s13;s14;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000176537 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,11,12,7,6,14,13,8,16,15,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:36OOCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s6;s5s7;s5;s9;s8;s10s11;s9;s10;s13;s14s15;s15;s16;s17;s18s19;s3;s4;s6;s6;s7;s7;s11;s12;s13;s14;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20531.inp" -scrdir="/scratch/" chk=000176537-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 000176537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000325 0.000093 0.012646 0.003373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.827759e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.7609726146 232 544 232 70 70 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,11,12,7,6,14,13,8,16,15,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:36OOCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s6;s5s7;s5;s9;s8;s10s11;s9;s10;s13;s14s15;s15;s16;s17;s18s19;s3;s4;s6;s6;s7;s7;s11;s12;s13;s14;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.659495 0.000000 1.479020 2.388279 0.000000 2.466205 1.479592 1.543260 0.000000 2.442387 3.768724 1.521651 2.549236 0.000000 3.090062 2.510349 2.532635 1.533274 2.903688 0.000000 3.854658 3.836924 3.009682 2.494404 2.565986 1.542784 0.000000 3.446155 4.280309 2.547017 2.865178 1.400600 2.552337 1.525335 0.000000 3.133488 4.946549 2.559016 3.883378 1.454137 4.346103 3.895736 2.474349 0.000000 4.479256 6.250725 3.897437 5.043770 2.514099 5.235171 4.395929 2.872536 1.459773 0.000000 4.676167 5.720848 3.866840 4.293935 2.458568 3.865667 2.540462 1.441917 2.846717 2.454339 0.000000 5.090175 6.542434 4.382487 5.176411 2.861913 5.007587 3.832037 2.467969 2.494352 1.439806 1.386028 0.000000 3.169121 5.189791 2.946662 4.459252 2.516256 5.219824 5.081025 3.781812 1.417325 2.470664 4.262884 3.778146 0.000000 5.481644 7.433380 5.046805 6.319404 3.808107 6.612943 5.811824 4.288422 2.488892 1.415961 3.752337 2.490984 2.838019 0.000000 4.481858 6.571942 4.362730 5.870158 3.819182 6.606940 6.352737 4.952056 2.478061 2.860240 5.129656 4.299609 1.417718 2.473113 0.000000 5.516782 7.602855 5.264009 6.694639 4.339964 7.225151 6.672515 5.165821 2.886364 2.472497 4.926652 3.793420 2.485513 1.415900 1.458683 0.000000 5.155951 7.208459 5.241471 6.753589 5.014621 7.643111 7.579321 6.254009 3.802405 4.301015 6.544184 5.740423 2.498430 3.779891 1.441191 2.493667 0.000000 6.839435 8.968564 6.661625 8.110535 5.780626 8.664182 8.095252 6.580546 4.326794 3.801985 6.230255 4.994163 3.791144 2.503238 2.497437 1.440986 2.845770 0.000000 6.516035 8.599096 6.603740 8.116808 6.258502 8.969143 8.808142 7.417067 4.943143 5.138402 7.525420 6.549830 3.766646 4.272113 2.465088 2.856679 1.391789 2.455804 0.000000 7.258048 9.399359 7.222327 8.722739 6.584446 9.427257 9.037640 7.558926 5.156938 4.935767 7.389790 6.233252 4.278122 3.767925 2.860549 2.463357 2.456453 1.391726 1.439182 0.000000 2.115487 2.681490 1.111805 2.157479 2.165574 3.467910 3.900722 3.334414 2.753591 4.143078 4.528618 4.844503 2.744402 5.111414 4.069824 5.113632 4.773038 6.438168 6.135571 6.861981 0.000000 3.411818 2.127354 2.180421 1.111165 2.912471 2.175974 2.689938 3.084104 4.167214 5.213634 4.387055 5.271405 4.795883 6.474443 6.150072 6.898186 7.058370 8.294646 8.385533 8.939563 2.400278 0.000000 2.710086 2.771389 2.711901 2.158559 3.093577 1.106242 2.188277 2.895897 4.414421 5.325614 4.138045 5.180866 5.191767 6.649130 6.548001 7.199975 7.532323 8.614758 8.849195 9.335832 3.764987 3.081263 0.000000 4.019643 2.767490 3.501491 2.189755 3.974435 1.108450 2.188627 3.501365 5.425870 6.278636 4.709362 5.943939 6.289720 7.670723 7.685409 8.310169 8.696054 9.750635 10.034397 10.513516 4.321411 2.565491 1.795702 0.000000 4.542814 4.674190 3.940827 3.460205 3.366964 2.185928 1.106398 2.160821 4.568017 4.847736 2.703063 4.053415 5.816790 6.234816 7.021076 7.209474 8.291673 8.599568 9.474376 9.612626 4.909349 3.747794 2.480468 2.579612 0.000000 4.662722 4.183432 3.577851 2.840919 3.184379 2.182292 1.111141 2.160333 4.449932 4.860214 2.919063 4.203402 5.641255 6.250200 6.882086 7.151657 8.115238 8.554252 9.324862 9.521378 4.259211 2.587511 3.095665 2.452955 1.770730 0.000000 5.538094 6.325609 4.732904 4.888329 3.439063 4.190904 2.702112 2.188432 3.943615 3.450857 1.097139 2.155663 5.359742 4.643273 6.202392 5.903983 7.625046 7.145582 8.571977 8.360805 5.451984 4.916058 4.508302 4.845883 2.505155 2.898977 0.000000 6.157687 7.621237 5.478712 6.236021 3.958339 5.980878 4.700913 3.463992 3.485737 2.191001 2.160554 1.096460 4.656996 2.719450 4.936139 4.131679 6.351613 5.108178 6.981662 6.445291 5.915925 6.283312 6.147971 6.864270 4.764083 4.984092 2.492366 0.000000 2.562842 4.522578 2.568375 4.076377 2.748320 5.028614 5.213342 4.137765 2.174876 3.466157 4.913003 4.662923 1.094390 3.931410 2.167040 3.471790 2.716062 4.661642 4.101863 4.907893 2.194433 4.504284 4.957490 6.047207 6.021858 5.794976 5.991399 5.617011 0.000000 6.484099 8.394378 6.019929 7.207552 4.683652 7.370849 6.409751 4.921890 3.480048 2.171917 4.092800 2.712823 3.935471 1.097511 3.470572 2.175331 4.664889 2.737633 4.919945 4.122366 6.133782 7.315231 7.422336 8.396761 6.710007 6.790165 4.798385 2.478560 5.028688 0.000000 0.997720 2.066717 1.984984 2.450623 3.264258 3.197123 4.284271 4.167099 4.061614 5.437503 5.491440 6.011871 4.002769 6.442588 5.293475 6.417674 5.814182 7.713180 7.185357 8.039187 2.427824 3.427207 2.826085 3.921691 4.986534 5.015562 6.287859 7.090134 3.232320 7.457719 0.000000 3.520855 0.988644 3.262691 2.036803 4.520406 2.625991 4.051560 4.798732 5.793894 7.031095 6.222543 7.177992 6.137556 8.271139 7.531395 8.519776 8.194753 9.902611 9.585294 10.368844 3.617352 2.492533 2.950554 2.465796 4.779304 4.289089 6.691053 8.230811 5.503020 9.194743 2.885656 0.000000 4.807017 6.730741 5.027215 6.492491 5.125661 7.503696 7.657434 6.465824 4.138893 4.936710 6.977118 6.352192 2.725198 4.657806 2.189515 3.483391 1.096460 3.942226 2.164433 3.455120 4.462026 6.843090 7.368720 8.510529 8.428949 8.206704 8.073183 7.081272 2.482632 5.619146 5.311424 7.717210 0.000000 7.672075 9.783184 7.429530 8.823651 6.395912 9.261679 8.540771 7.015621 4.967280 4.148055 6.447524 5.114585 4.671277 2.736630 3.487079 2.190738 3.942526 1.096760 3.455041 2.164808 7.277208 8.967954 9.232469 10.337455 8.957967 8.960718 7.254384 4.990619 5.619361 2.512081 8.584458 10.689822 5.038978 0.000000 7.183586 9.206512 7.364598 8.862292 7.172511 9.790387 9.735997 8.387698 5.919394 6.209917 8.571415 7.629781 4.656908 5.367666 3.459798 3.952152 2.161693 3.439204 1.095604 2.195283 6.825346 9.144266 9.645080 10.836582 10.429493 10.257819 9.628996 8.076642 4.808274 5.997265 7.759276 10.194792 2.498624 4.349471 0.000000 8.334649 10.484609 8.317536 9.816721 7.665467 10.515641 10.096828 8.606140 6.229960 5.915751 8.362676 7.151386 5.373717 4.661409 3.956078 3.458815 3.439828 2.162088 2.195462 1.095672 7.942318 10.019233 10.416091 11.603207 10.648341 10.568405 9.298900 7.255897 5.984096 4.833784 9.106257 11.456560 4.349408 2.499645 2.514789 0.000000 C18H16O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,11,12,7,6,14,13,8,16,15,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:36OOCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s6;s5s7;s5;s9;s8;s10s11;s9;s10;s13;s14s15;s15;s16;s17;s18s19;s3;s4;s6;s6;s7;s7;s11;s12;s13;s14;s1;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7215286 0.2084816 0.1654693 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= 11628 NPrTT= 59808 LenC2= 10313 LenP2D= 33738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.36D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.588435324463 -844.690988468041 -0.102553143578 -844.848443532139 -0.157455064098 -844.861760123963 -0.013316591824 -844.866628483975 -0.004868360012 -844.869741869268 -0.003113385293 -844.869843523530 -0.000101654262 -844.869857087777 -0.000013564247 -844.869859253874 -0.000002166097 -844.869901759136 -0.000042505261 -844.869901991943 -0.000000232807 -844.869901976685 0.000000015257 -844.869902120679 -0.000000143994 -844.869902128133 -0.000000007454 -844.869902128273 -0.000000000140 -844.869902128329 -0.000000000056 -844.869902128308 0.000000000022 -844.869902128 17 8.406010414495e+02 -4.865054804659e+03 1.730822888467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605134. 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= 27028 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= 1.13D-14 1.00D-09 XBig12= 9.99D+02 1.91D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.11D+02 2.62D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.15D+00 7.76D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.67D-04 1.26D-03. 77 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 4.84D-08 1.88D-05. 9 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 5.20D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.66D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.003 -34.347 221.070 0.319 0.623 94.920 664.933 -88.724 503.291 2.033 1.139 157.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3027.500S 2017-09-15T17:06:05.000+02:00 -18.77654 -18.74407 -9.95934 -9.95073 -9.91647 -9.91313 -9.91265 -9.91236 -9.91157 -9.91137 -9.91001 -9.90546 -9.90474 -9.90379 -9.90364 -9.90304 -9.90257 -9.90178 -9.90140 -9.89659 -0.94739 -0.90823 -0.79943 -0.77723 -0.74684 -0.71850 -0.70584 -0.68528 -0.67191 -0.65107 -0.63360 -0.58508 -0.57137 -0.55738 -0.54367 -0.53169 -0.50360 -0.47629 -0.47236 -0.45824 -0.45378 -0.43651 -0.42172 -0.41064 -0.40646 -0.39240 -0.39113 -0.38529 -0.37097 -0.36720 -0.36076 -0.35716 -0.34999 -0.34620 -0.33635 -0.32756 -0.31657 -0.30947 -0.30212 -0.29287 -0.28822 -0.28179 -0.26419 -0.26317 -0.25990 -0.23731 -0.22503 -0.21471 -0.20792 -0.17190 -0.08655 -0.04050 -0.03087 0.00046 0.02100 0.02659 0.07690 0.08370 0.09960 0.10371 0.10936 0.11167 0.11472 0.11775 0.12726 0.12799 0.13628 0.13800 0.14308 0.14576 0.14895 0.15781 0.16433 0.17185 0.18003 0.19139 0.19563 0.19803 0.21709 0.21996 0.22319 0.23211 0.23659 0.24456 0.24530 0.25448 0.26022 0.26566 0.27044 0.27561 0.28134 0.29195 0.30086 0.31374 0.31822 0.32161 0.33124 0.33738 0.33914 0.34439 0.35295 0.35889 0.36092 0.36654 0.37077 0.37462 0.37822 0.38185 0.39226 0.39598 0.40103 0.40627 0.40992 0.41588 0.42105 0.42264 0.43039 0.43457 0.43658 0.44616 0.45777 0.46370 0.48190 0.48633 0.49373 0.50402 0.51204 0.51867 0.52960 0.54481 0.55440 0.55825 0.56905 0.58189 0.59139 0.59603 0.61715 0.62639 0.63510 0.64462 0.65967 0.67198 0.69113 0.70000 0.72043 0.73681 0.77480 0.78224 0.79874 0.80502 0.81289 0.83884 0.85391 0.86728 0.88998 0.90405 0.92032 0.94241 0.94547 0.96033 0.97418 0.98615 0.99317 0.99537 1.00083 1.01559 1.03935 1.04405 1.05629 1.07004 1.09683 1.11178 1.11443 1.15500 1.16494 1.18018 1.18559 1.20891 1.22116 1.24386 1.26498 1.28181 1.29914 1.32377 1.38370 1.40287 1.43656 1.44129 1.47032 1.48264 1.73511 1.75566 22.27864 22.44613 22.51663 22.52386 22.57234 22.59292 22.60053 22.63537 22.65193 22.66498 22.68330 22.69716 22.72775 22.76469 22.76639 22.79699 22.80465 22.83488 41.51755 41.53987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.451119 -0.483399 -0.260780 -0.142253 0.158260 -0.463772 -0.552250 0.292602 0.193750 0.486006 -0.412576 -0.498768 -0.606586 -0.706666 0.412395 0.400487 -0.435186 -0.424914 -0.246743 -0.243705 0.224157 0.210733 0.245206 0.195754 0.231771 0.226080 0.230516 0.240857 0.284851 0.244494 0.363575 0.349580 0.244862 0.239552 0.226784 0.226447 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 O O C C C C C C C C C C C C C C C C C C -0.087545 -0.133819 -0.036624 0.068480 0.158260 -0.022813 -0.094399 0.292602 0.193750 0.486006 -0.182060 -0.257911 -0.321734 -0.462172 0.412395 0.400487 -0.190324 -0.185362 -0.019958 -0.017257 0.00000 -1.14328933e+00 4.62048280e-01 -5.54368151e-01 3.43003471e+02 -3.43468041e+01 2.21070303e+02 3.18854057e-01 6.23169207e-01 9.49198683e+01 -6.2267 -0.2275 -0.0006 -0.0005 -0.0005 7.2545 55.0359 61.5354 93.1784 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 55.0319 61.5333 93.1698 120.8569 125.3819 182.9932 217.1020 242.0866 250.4767 266.5008 278.5410 300.7631 310.5332 361.5517 383.2192 387.4658 413.2340 439.6655 470.4871 485.5984 505.9980 523.4739 539.3168 574.4771 588.3189 618.9893 622.2133 640.3979 672.9752 729.8212 749.8302 759.4579 767.0013 784.4296 811.1552 816.4252 833.8523 855.6502 867.9864 895.1915 903.7075 919.6448 930.8631 965.0189 966.3528 975.0965 988.7808 993.9199 1007.5233 1014.5615 1059.9300 1075.5938 1091.4612 1130.5848 1150.8532 1169.5849 1172.2021 1183.0296 1192.2463 1204.1860 1218.0523 1234.0397 1249.3620 1278.1121 1289.5683 1296.0934 1306.1606 1316.5896 1332.2435 1345.9500 1365.7237 1384.8006 1397.5762 1403.9260 1421.3075 1437.5787 1440.1748 1454.5591 1464.8999 1466.0846 1484.7828 1554.2753 1567.0403 1589.5291 1630.8429 1637.3148 2941.0843 2954.4863 2969.5828 2984.4291 3025.7246 3056.2915 3112.2903 3115.9246 3118.3821 3124.3470 3138.8943 3141.7778 3149.9395 3160.9747 3463.3224 3590.3023 4.7954 4.1860 5.0127 5.4811 4.2748 4.6631 2.5755 1.8293 3.0552 2.1831 4.4509 5.0163 3.2502 3.6775 4.3207 5.4274 3.4986 4.2548 2.4666 2.6000 1.3909 3.6151 4.0392 3.7185 4.0756 4.5900 4.9044 4.3167 4.7452 5.0853 1.3718 3.3854 3.5912 2.1146 1.7493 2.7820 2.7293 1.5667 2.3345 2.2401 2.2863 2.9269 2.2022 1.5346 2.3544 1.4105 1.3478 4.3409 2.9277 2.2866 2.2261 2.2015 2.2151 1.7398 1.1771 1.1511 1.5225 1.4219 1.2997 1.7045 1.3291 1.3643 1.2058 2.4011 1.5354 2.5256 1.2837 1.2824 1.8536 1.5695 1.5557 1.6353 2.2579 3.4992 2.2553 5.4770 6.1626 1.3079 1.1775 1.8968 2.9977 5.5853 8.2383 5.5399 6.8508 6.6864 1.0825 1.0662 1.0852 1.0627 1.0934 1.1009 1.0861 1.0906 1.0860 1.0883 1.0978 1.0952 1.0911 1.1003 1.0642 1.0664 0.0086 0.0093 0.0256 0.0472 0.0396 0.0920 0.0715 0.0632 0.1129 0.0914 0.2035 0.2674 0.1847 0.2832 0.3738 0.4801 0.3520 0.4846 0.3217 0.3612 0.2098 0.5837 0.6922 0.7230 0.8311 1.0362 1.1187 1.0431 1.2662 1.5959 0.4544 1.1505 1.2447 0.7666 0.6781 1.0925 1.1181 0.6758 1.0363 1.0577 1.1001 1.4585 1.1243 0.8420 1.2954 0.7902 0.7764 2.5266 1.7510 1.3867 1.4735 1.5006 1.5547 1.3103 0.9186 0.9277 1.2326 1.1725 1.0885 1.4563 1.1618 1.2241 1.1089 2.3110 1.5044 2.4997 1.2903 1.3097 1.9383 1.6752 1.7096 1.8476 2.5984 4.0636 2.6843 6.6689 7.5308 1.6304 1.4887 2.4021 3.8937 7.9497 11.9193 8.2469 10.7353 10.5611 5.5169 5.4836 5.6383 5.5766 5.8978 6.0590 6.1985 6.2388 6.2224 6.2594 6.3725 6.3695 6.3784 6.4775 7.5204 8.0994 4.0904 0.3948 2.0787 2.6671 0.7024 4.7865 2.6053 60.2632 14.3290 52.2891 6.2902 6.1141 4.9917 8.4751 4.6242 2.5483 4.7423 2.0642 21.0951 17.2795 108.4985 1.5748 1.7223 10.8268 1.2518 5.8245 1.9596 34.3567 2.0807 5.8377 61.7998 6.9563 9.8199 0.5905 2.8501 12.8146 10.0691 0.2175 4.8199 27.2052 50.3827 26.1469 0.8012 6.0177 1.5894 6.9181 0.0731 135.7620 4.2397 5.6706 11.2517 10.5494 0.9515 5.5339 12.8434 2.7824 15.5877 6.9381 8.0177 41.7632 12.0353 25.5790 10.9415 2.8171 5.1132 3.1759 0.3360 2.5600 1.5357 13.9154 1.7263 16.2514 19.1416 4.6466 3.8246 2.8428 0.7554 9.3863 15.1004 2.0841 2.2061 12.0511 0.1019 1.7185 17.6433 1.6022 26.0134 29.1630 63.9242 67.2161 26.4652 33.2503 5.0464 6.4977 6.9357 0.1919 33.9544 36.4299 2.2997 47.7048 31.8548 6.2585 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.17 0.08 0.19 0.03 -0.01 -0.13 0.01 -0.01 0.12 0.06 -0.01 -0.08 0.01 -0.01 0.10 -0.05 0.00 -0.18 0.00 -0.01 -0.10 0.01 -0.01 0.03 0.01 -0.01 0.13 0.01 -0.01 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