Gaussian 09 GINC-KIMIK2070 CBGUSER 000103503 EM64L-G09RevD.01 29-Jul-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 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,11,14,10,8,9,5,6,7,12,4,3,1,2/E:(6,7)(8,9)/CRV:11.3,13.1/rA:37OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s2;s14;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13592.inp" -scrdir="/scratch/" chk=000103503.chk nprocshared=4 mem=3GB #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 000103503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 4 29 12 14 12 5 6 7 8 16 17 9 18 19 11 12 20 10 21 22 10 23 24 25 26 13 27 28 30 31 32 15 33 34 35 36 37 1.4308 0.9715 1.3655 1.4312 1.2245 1.5364 1.5374 1.5297 1.5298 1.0965 1.0975 1.5295 1.0972 1.095 1.5343 1.5181 1.0988 1.5252 1.0967 1.0961 1.5253 1.0962 1.0969 1.0969 1.0958 1.5234 1.0938 1.0957 1.0942 1.0949 1.0947 1.5138 1.0956 1.0956 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 4 12 1 1 1 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 11 11 12 5 5 5 10 10 21 6 6 6 10 10 23 8 8 8 9 9 25 7 7 7 13 13 27 2 2 3 11 11 11 30 30 31 2 2 2 15 15 33 14 14 14 35 35 36 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 29 14 5 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 11 12 20 12 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 3 7 7 30 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 108.8457 115.5049 107.9516 109.0237 107.7516 110.8667 110.4281 110.714 112.3045 111.1539 110.0073 106.9636 108.8529 107.3815 112.2441 110.1952 111.7389 109.1463 105.4529 107.8616 110.8355 108.2281 109.2983 111.5731 108.0164 108.8509 111.642 109.7389 109.515 109.5003 109.555 106.7666 111.6032 109.5439 109.7924 109.5351 109.4775 106.7674 111.6269 109.4084 109.6692 109.411 109.6765 106.9331 112.4378 111.1784 111.4601 105.9848 107.7999 107.6946 125.85 109.5532 124.587 111.6101 110.0941 111.0121 107.6186 108.4055 107.9644 109.006 109.454 109.4422 109.7616 109.7535 109.409 110.9566 110.5934 110.5971 108.8589 108.8473 106.8742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 14 14 12 12 12 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 12 12 12 20 20 20 4 4 11 11 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 4 4 4 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 5 6 7 3 7 15 33 34 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 11 12 20 11 12 20 11 12 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 13 27 28 13 27 28 13 27 28 2 3 2 3 2 3 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 -163.0724 -42.5575 77.6558 -0.0029 -178.9093 179.9988 -59.9405 59.955 66.2229 -53.5709 -172.3729 -53.1304 -172.9242 68.2738 -176.2175 63.9887 -54.8133 -65.4842 172.6451 52.7443 53.2232 -68.6475 171.4517 176.145 54.2744 -65.6265 -64.9712 57.6807 176.0888 177.3461 -60.002 58.406 54.1702 176.8221 -64.7699 54.1958 -67.3995 175.7071 176.3998 54.8044 -62.089 -67.8669 170.5378 53.6444 -54.3759 -175.8562 67.2016 68.091 -53.3893 -170.3315 -176.2616 62.2581 -54.6841 -179.6397 -60.9863 59.1822 59.6717 178.325 -61.5064 -59.9291 58.7242 178.8928 117.0034 -61.9199 -120.7951 60.2816 -1.689 179.3878 -54.5896 66.6577 -176.3499 67.1437 -171.609 -54.6167 -176.0776 -54.8304 62.162 54.6942 -66.5515 176.4503 176.1797 54.9339 -62.0642 -67.0654 171.6888 54.6907 -64.3405 176.2149 56.7211 173.9997 54.5551 -64.9387 58.91 -60.5345 179.9717 -179.9939 -59.0853 59.1096 60.1355 -178.9559 -60.761 -60.1425 60.7661 178.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8452 LenP2D= 27765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.44D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00366 0.00454 0.00493 0.00515 0.00559 0.00583 0.00670 0.00901 0.01023 0.01894 0.02107 0.02165 0.03609 0.03698 0.03904 0.03995 0.04121 0.04183 0.04358 0.04788 0.04829 0.04865 0.04916 0.05070 0.05424 0.05489 0.05520 0.05561 0.05605 0.05691 0.05807 0.05908 0.06099 0.06233 0.06939 0.07964 0.07999 0.08140 0.08255 0.08297 0.08344 0.08530 0.08660 0.08923 0.11203 0.12016 0.12169 0.12312 0.13583 0.14130 0.15484 0.15925 0.15999 0.16000 0.16008 0.16090 0.16137 0.16204 0.17305 0.18254 0.20515 0.21755 0.21935 0.22324 0.24225 0.24918 0.25267 0.27365 0.28094 0.28291 0.29180 0.29446 0.29610 0.29681 0.30327 0.30955 0.31287 0.33644 0.33786 0.33940 0.33982 0.34006 0.34040 0.34057 0.34093 0.34119 0.34150 0.34155 0.34169 0.34194 0.34238 0.34252 0.34256 0.34277 0.34335 0.34357 0.34408 0.34899 0.35834 0.36270 0.41212 0.48894 0.53422 0.91886 RFO step: Lambda=-1.03834855D-07. 1 2 3 0.00216714 0.00000218 0.00000000 0.00000140 0.00000014 0.00000014 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 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 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.79607 1.87235 2.64783 2.82742 2.36681 2.92496 2.94413 2.99597 2.92088 2.08907 2.09298 2.92231 2.09653 2.09327 2.93522 2.88431 2.09099 2.92015 2.09073 2.09268 2.91947 2.09276 2.09251 2.09901 2.09204 2.91942 2.09029 2.09353 2.08799 2.08809 2.09048 2.88240 2.08861 2.08860 2.08888 2.08534 2.08536 1.90373 2.02358 1.82425 1.92002 1.93165 1.92490 1.94733 1.91420 1.96651 1.89437 1.89396 1.91095 1.92441 1.87094 1.96091 1.89411 1.92191 1.90795 1.91127 1.86511 1.98189 1.94487 1.85515 1.89797 1.91092 1.86930 1.94820 1.89686 1.90803 1.90619 1.92895 1.87383 1.94065 1.90999 1.90208 1.93268 1.90317 1.87380 1.92282 1.91359 1.92533 1.91061 1.92457 1.86606 1.96785 1.91385 1.89865 1.90104 1.89446 1.88624 2.13957 1.93910 2.20443 1.93797 1.93520 1.94059 1.87729 1.88675 1.88365 1.86367 1.89002 1.89058 1.96654 1.96596 1.88443 1.91744 1.93533 1.93642 1.89099 1.89095 1.89147 3.03328 -1.18355 0.93457 0.04518 -3.10923 3.12856 -1.03260 1.00691 1.14581 -0.97355 -3.00126 -0.91722 -3.03658 1.21890 -3.04918 1.11464 -0.91307 -1.07616 3.09523 1.05930 0.92711 -1.18468 3.06257 3.07850 0.96670 -1.06923 -0.93181 1.21866 -3.03380 -2.95532 -0.80486 1.22587 1.18975 -2.94297 -0.91225 0.96166 -1.14175 3.10121 3.07157 0.96816 -1.07207 -1.15724 3.02254 0.98231 -0.97843 -3.11900 1.11993 1.12540 -1.01517 -3.05943 -3.11990 1.02272 -1.02154 -2.93851 -0.81716 1.24231 1.16873 -2.99311 -0.93364 -0.86830 1.25304 -2.97067 1.67137 -1.48363 -2.41421 0.71398 -0.35070 2.77749 -0.98069 1.12310 -3.10952 1.11725 -3.06214 -1.01158 -3.10822 -1.00443 1.04614 0.98941 -1.11618 3.11869 3.11684 1.01125 -1.03707 -1.10830 3.06930 1.02098 -1.06918 3.12803 1.03231 3.08542 0.99944 -1.09627 1.03560 -1.05038 3.13709 -3.14152 -1.05170 1.05120 1.06882 -3.12455 -1.02165 -1.06832 1.02151 3.12440 -0.00004 -0.00003 0.00012 -0.00004 -0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00003 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00005 0.00006 -0.00018 0.00012 0.00017 0.00028 -0.00011 0.00000 -0.00002 0.00001 -0.00009 0.00002 -0.00002 0.00005 -0.00017 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00004 0.00005 -0.00010 0.00003 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00021 0.00001 -0.00005 0.00019 0.00001 -0.00017 0.00001 0.00001 -0.00012 -0.00009 0.00002 0.00009 0.00005 0.00005 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0.00041 0.00048 0.00057 0.00039 0.00048 0.00048 0.00057 0.00001 0.00005 0.00005 -0.00004 0.00000 0.00000 0.00005 0.00008 0.00008 -0.00007 -0.00012 -0.00010 -0.00005 -0.00010 -0.00008 -0.00003 -0.00008 -0.00005 0.00017 0.00017 0.00018 0.00017 0.00017 0.00018 0.00017 0.00017 0.00018 -0.00005 -0.00013 0.00001 -0.00005 -0.00013 0.00001 0.00007 -0.00001 0.00013 -0.00025 -0.00009 0.00016 -0.00021 -0.00006 0.00007 -0.00009 -0.00010 -0.00008 0.00001 -0.00005 -0.00015 0.00000 0.00000 0.00005 -0.00009 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 -0.00005 0.00000 -0.00002 -0.00005 -0.00014 0.00000 -0.00003 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 0.00000 0.00007 0.00009 0.00019 -0.00017 -0.00010 -0.00008 -0.00009 0.00000 -0.00005 0.00002 0.00006 0.00007 -0.00009 -0.00018 0.00007 0.00013 0.00007 -0.00001 -0.00009 0.00002 0.00002 0.00021 -0.00016 -0.00001 0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00011 -0.00003 -0.00001 -0.00006 0.00000 -0.00004 0.00003 -0.00008 0.00010 -0.00002 0.00000 0.00008 -0.00007 0.00000 0.00001 -0.00002 -0.00006 0.00000 0.00006 0.00006 -0.00008 0.00016 -0.00002 -0.00007 -0.00006 0.00011 0.00007 0.00016 -0.00021 -0.00004 -0.00006 0.00009 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00149 0.00138 0.00147 -0.00004 -0.00004 -0.00220 -0.00235 -0.00230 -0.00033 -0.00030 -0.00035 -0.00039 -0.00036 -0.00041 -0.00011 -0.00008 -0.00013 0.00048 0.00049 0.00056 0.00052 0.00053 0.00060 0.00023 0.00024 0.00031 0.00073 0.00096 0.00097 0.00058 0.00081 0.00082 0.00092 0.00114 0.00115 0.00008 0.00003 0.00009 0.00003 -0.00001 0.00004 0.00016 0.00012 0.00017 -0.00030 -0.00026 -0.00026 -0.00049 -0.00045 -0.00045 -0.00038 -0.00034 -0.00034 0.00034 0.00040 0.00038 0.00022 0.00028 0.00026 0.00020 0.00025 0.00024 -0.00018 -0.00018 -0.00013 -0.00013 -0.00021 -0.00020 0.00018 0.00006 0.00003 0.00018 0.00006 0.00003 0.00014 0.00002 -0.00001 -0.00008 0.00002 0.00002 -0.00010 0.00000 0.00001 -0.00019 -0.00009 -0.00009 -0.00009 -0.00006 -0.00003 -0.00019 -0.00016 -0.00013 -0.00017 -0.00014 -0.00011 -0.00022 -0.00019 -0.00025 -0.00026 -0.00022 -0.00029 0.00002 0.00006 -0.00001 -0.00036 -0.00004 0.00022 -0.00039 0.00007 0.00024 0.00019 -0.00021 -0.00008 -0.00001 -0.00004 -0.00024 0.00002 -0.00002 0.00010 -0.00026 -0.00001 0.00001 -0.00006 -0.00005 0.00008 -0.00005 -0.00002 -0.00006 0.00000 -0.00024 0.00003 -0.00001 -0.00004 -0.00005 -0.00004 -0.00001 0.00005 0.00000 -0.00001 -0.00004 -0.00004 0.00027 0.00001 0.00002 0.00028 0.00020 -0.00033 -0.00009 -0.00007 -0.00020 -0.00009 -0.00003 0.00012 0.00011 0.00012 -0.00009 -0.00024 0.00008 0.00008 0.00027 -0.00011 -0.00008 -0.00001 0.00002 0.00010 -0.00003 0.00000 0.00004 -0.00007 0.00005 0.00003 -0.00011 0.00007 -0.00011 0.00011 0.00013 -0.00009 -0.00003 0.00000 0.00010 -0.00005 -0.00001 -0.00009 0.00004 0.00001 0.00022 -0.00011 -0.00020 0.00013 0.00006 -0.00011 -0.00010 0.00004 0.00007 0.00008 -0.00016 0.00009 0.00002 -0.00003 0.00000 0.00010 0.00006 0.00022 -0.00017 0.00006 -0.00023 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00008 0.00083 0.00059 0.00083 -0.00006 0.00003 -0.00340 -0.00352 -0.00365 -0.00050 -0.00045 -0.00052 -0.00067 -0.00062 -0.00070 -0.00030 -0.00025 -0.00032 0.00086 0.00097 0.00120 0.00085 0.00096 0.00119 0.00047 0.00058 0.00081 0.00182 0.00188 0.00189 0.00173 0.00179 0.00180 0.00226 0.00232 0.00233 0.00022 0.00021 0.00014 0.00005 0.00004 -0.00003 0.00033 0.00031 0.00024 -0.00041 -0.00030 -0.00043 -0.00071 -0.00060 -0.00073 -0.00064 -0.00053 -0.00067 0.00076 0.00100 0.00069 0.00075 0.00099 0.00068 0.00071 0.00095 0.00064 0.00030 0.00039 0.00026 0.00035 0.00028 0.00037 0.00019 0.00011 0.00008 0.00015 0.00006 0.00003 0.00018 0.00010 0.00007 -0.00016 -0.00010 -0.00008 -0.00015 -0.00009 -0.00007 -0.00023 -0.00017 -0.00014 0.00008 0.00011 0.00016 -0.00002 0.00001 0.00005 0.00000 0.00003 0.00008 -0.00027 -0.00032 -0.00024 -0.00031 -0.00035 -0.00027 0.00009 0.00005 0.00012 2.79572 1.87231 2.64804 2.82704 2.36688 2.92520 2.94432 2.99577 2.92080 2.08906 2.09294 2.92207 2.09655 2.09325 2.93532 2.88405 2.09098 2.92015 2.09068 2.09263 2.91955 2.09271 2.09248 2.09895 2.09204 2.91918 2.09032 2.09352 2.08795 2.08804 2.09044 2.88239 2.08865 2.08860 2.08887 2.08531 2.08532 1.90400 2.02359 1.82426 1.92030 1.93185 1.92457 1.94724 1.91413 1.96631 1.89428 1.89393 1.91107 1.92452 1.87106 1.96081 1.89387 1.92199 1.90803 1.91154 1.86500 1.98181 1.94486 1.85518 1.89807 1.91089 1.86930 1.94823 1.89679 1.90808 1.90622 1.92884 1.87390 1.94054 1.91010 1.90220 1.93259 1.90314 1.87380 1.92293 1.91354 1.92532 1.91052 1.92461 1.86607 1.96806 1.91374 1.89844 1.90117 1.89451 1.88614 2.13947 1.93914 2.20450 1.93805 1.93503 1.94068 1.87731 1.88671 1.88365 1.86377 1.89007 1.89080 1.96637 1.96602 1.88420 1.91744 1.93530 1.93641 1.89097 1.89093 1.89156 3.03412 -1.18296 0.93540 0.04512 -3.10920 3.12516 -1.03612 1.00326 1.14531 -0.97400 -3.00178 -0.91789 -3.03720 1.21820 -3.04948 1.11439 -0.91338 -1.07531 3.09620 1.06050 0.92796 -1.18372 3.06377 3.07897 0.96729 -1.06841 -0.92999 1.22054 -3.03191 -2.95359 -0.80307 1.22767 1.19200 -2.94066 -0.90992 0.96189 -1.14154 3.10135 3.07162 0.96820 -1.07210 -1.15691 3.02285 0.98255 -0.97883 -3.11929 1.11950 1.12469 -1.01577 -3.06016 -3.12054 1.02218 -1.02221 -2.93775 -0.81616 1.24300 1.16948 -2.99212 -0.93296 -0.86759 1.25399 -2.97003 1.67167 -1.48324 -2.41395 0.71433 -0.35043 2.77785 -0.98050 1.12321 -3.10944 1.11739 -3.06208 -1.01155 -3.10804 -1.00433 1.04621 0.98925 -1.11628 3.11861 3.11669 1.01116 -1.03714 -1.10853 3.06913 1.02083 -1.06910 3.12814 1.03247 3.08540 0.99945 -1.09622 1.03560 -1.05035 3.13716 3.14139 -1.05202 1.05096 1.06851 -3.12490 -1.02192 -1.06823 1.02155 3.12453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000014 0.007914 0.002167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.828629e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 4 29 12 14 12 5 6 7 8 16 17 9 18 19 11 12 20 10 21 22 10 23 24 25 26 13 27 28 30 31 32 15 33 34 35 36 37 1.4796 0.9908 1.4012 1.4962 1.2525 1.5478 1.558 1.5854 1.5457 1.1055 1.1076 1.5464 1.1094 1.1077 1.5533 1.5263 1.1065 1.5453 1.1064 1.1074 1.5449 1.1074 1.1073 1.1107 1.1071 1.5449 1.1061 1.1079 1.1049 1.105 1.1062 1.5253 1.1052 1.1052 1.1054 1.1035 1.1035 -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 = -0.0001|-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 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 A69 A70 A71 4 12 1 1 1 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 11 11 12 5 5 5 10 10 21 6 6 6 10 10 23 8 8 8 9 9 25 7 7 7 13 13 27 2 2 3 11 11 11 30 30 31 2 2 2 15 15 33 14 14 14 35 35 36 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 29 14 5 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 11 12 20 12 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 3 7 7 30 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 109.076 115.9424 104.5216 110.0088 110.6755 110.2887 111.5739 109.6753 112.6727 108.5394 108.5159 109.4896 110.2607 107.1968 112.3517 108.5243 110.1172 109.3173 109.5078 106.863 113.5539 111.4327 106.2925 108.7455 109.4879 107.1027 111.6235 108.682 109.3223 109.2168 110.5206 107.3626 111.191 109.4342 108.9811 110.7342 109.0439 107.361 110.1696 109.6408 110.313 109.4701 110.2695 106.9176 112.7493 109.6554 108.7846 108.9215 108.5443 108.0738 122.5884 111.1024 126.3046 111.0376 110.8787 111.1877 107.561 108.1025 107.9252 106.7807 108.2899 108.3223 112.6745 112.6413 107.9701 109.8612 110.8865 110.9486 108.3456 108.3436 108.3735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 14 14 12 12 12 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 12 12 12 20 20 20 4 4 11 11 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 2 2 2 33 33 33 34 34 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 4 4 4 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 5 6 7 3 7 15 33 34 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 11 12 20 11 12 20 11 12 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 13 27 28 13 27 28 13 27 28 2 3 2 3 2 3 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 173.7943 -67.8123 53.5471 2.5888 -178.1457 179.2532 -59.1637 57.6918 65.65 -55.7805 -171.9594 -52.5528 -173.9833 69.8378 -174.7054 63.864 -52.3148 -61.6597 177.3435 60.6933 53.1195 -67.8773 175.4725 176.3849 55.3881 -61.2621 -53.3886 69.8238 -173.8241 -169.3274 -46.115 70.2371 68.1675 -168.62 -52.2679 55.0992 -65.4175 177.6862 175.9882 55.4715 -61.4248 -66.3048 173.1785 56.2822 -56.0598 -178.7053 64.1673 64.4804 -58.1651 -175.2925 -178.7571 58.5974 -58.53 -168.364 -46.82 71.1791 66.9632 -171.4928 -53.4937 -49.7502 71.7939 -170.2071 95.7622 -85.0058 -138.3241 40.908 -20.0939 159.1382 -56.1896 64.3491 -178.1624 64.0136 -175.4477 -57.9592 -178.0881 -57.5494 59.9391 56.689 -63.9522 178.6876 178.5817 57.9404 -59.4197 -63.5009 175.8579 58.4977 -61.2593 179.2228 59.1473 176.7817 57.2638 -62.8118 59.3353 -60.1826 179.7418 180.0041 -60.258 60.2292 61.2387 -179.0234 -58.5362 -61.21 58.528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,15,11,14,10,8,9,5,6,7,12,4,3,1,2/E:(6,7)(8,9)/CRV:11.3,13.1/rA:37OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s2;s14;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.007821 0.000000 2.694183 2.307003 0.000000 1.430753 3.388896 2.998947 0.000000 2.400546 3.383311 3.497413 1.536401 0.000000 2.417573 4.672524 4.427719 1.537404 2.531177 0.000000 2.392018 2.357253 2.431964 1.529733 2.518185 2.523369 0.000000 2.974148 4.878297 4.708833 2.546520 1.529768 2.954178 3.890298 0.000000 2.985833 5.843531 5.432076 2.546214 2.954085 1.529481 3.893012 2.523390 0.000000 3.556715 5.827986 5.715001 2.971576 2.527354 2.526560 4.365820 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2.693409 0.000000 2.752869 5.097860 4.987762 2.200323 3.511290 1.107711 2.816340 3.975687 2.182313 3.506699 2.831185 4.277743 4.097102 6.521898 7.399213 4.338143 3.860995 1.780690 0.000000 3.437387 2.404631 3.295028 2.173044 2.870891 2.689113 1.106503 4.245887 4.129830 4.514668 2.187161 2.132445 2.747149 3.892869 4.607508 3.307356 2.591943 2.393680 3.032044 0.000000 2.636712 5.155464 5.106192 2.850659 2.169942 3.373392 4.327772 1.106369 2.798349 2.176548 5.357107 4.701329 6.784241 5.992085 6.750365 2.468630 3.091176 4.060732 4.195119 4.831054 0.000000 3.938179 4.946967 5.639115 3.522509 2.179017 3.978329 4.764010 1.107399 3.502421 2.194067 6.104974 4.990109 7.341195 5.674734 6.038197 2.517709 2.497208 4.217478 5.024773 4.927360 1.783710 0.000000 4.023517 6.552193 6.834790 3.530249 3.987469 2.181162 4.747351 3.504330 1.107441 2.196506 5.235958 6.039741 6.505096 7.909398 8.526714 5.017610 4.262771 2.498073 2.502961 4.760310 3.812414 4.359694 0.000000 2.704365 6.122506 5.905368 2.846587 3.363076 2.175191 4.307211 2.791708 1.107308 2.174691 4.767666 5.377127 6.245395 7.341431 8.189205 4.156245 4.076010 3.089808 2.495488 4.720541 2.599538 3.807591 1.784482 0.000000 4.325475 5.496176 6.442027 3.413467 2.837041 2.823282 4.603542 2.185289 2.182770 1.110749 5.737213 5.485541 6.891849 6.663598 6.939992 3.849025 2.693922 2.644152 3.828134 4.394960 3.094481 2.515368 2.518176 3.092100 0.000000 4.358143 6.595115 7.061878 4.028085 3.517163 3.512653 5.518659 2.191162 2.190292 1.107057 6.493787 6.341972 7.854104 7.661289 8.116774 4.347245 3.866891 3.832533 4.348671 5.619103 2.505938 2.539071 2.538026 2.506199 1.781852 0.000000 3.153348 4.503528 3.962967 2.770034 4.267215 2.753153 2.189048 5.265228 4.138644 5.253917 1.106132 3.462421 2.172209 5.834351 6.893635 4.725359 4.555271 3.104733 2.079847 2.599752 5.422419 6.259195 4.579756 4.297169 5.512167 6.203105 0.000000 2.774318 4.007888 2.614270 2.949282 4.268576 3.729610 2.179023 5.402476 4.983505 5.862689 1.107850 2.673535 2.168565 5.033532 6.351757 4.297964 4.765729 4.281904 3.360417 3.088500 5.343774 6.322449 5.700455 4.900056 6.285492 6.794840 1.791988 0.000000 0.990805 4.612073 3.447074 2.032047 3.273305 2.728348 2.647864 3.878788 3.423492 4.303049 2.572029 3.376622 4.082770 5.686621 6.931765 3.466669 4.134951 3.702019 2.579433 3.619103 3.548345 4.899211 4.274062 3.020258 5.016303 5.054879 2.593929 2.161615 0.000000 4.833395 3.476318 2.931351 4.379980 5.345072 5.147195 2.856114 6.794660 6.639396 7.293813 2.198427 2.766040 1.104917 4.283142 5.364353 5.278145 5.364434 5.181393 4.936310 3.084303 7.043956 7.515160 7.275886 6.883299 7.379932 8.357124 3.099061 2.514698 4.511740 0.000000 5.121811 4.968408 4.229080 4.806908 6.104652 5.138358 3.538834 7.376911 6.601613 7.583002 2.196453 4.063557 1.104968 5.966393 7.038507 6.263178 6.225247 5.247914 4.561516 3.775788 7.550854 8.258721 7.042853 6.767466 7.729312 8.591370 2.504066 2.517838 4.514720 1.782846 0.000000 5.061398 3.994087 4.160678 4.250227 5.322320 4.486083 2.842385 6.670235 6.029598 6.802502 2.201319 3.505308 1.106235 5.158045 5.946219 5.608366 5.147505 4.246846 4.179024 2.557763 7.094465 7.441004 6.437112 6.473032 6.715609 7.874564 2.545222 3.100039 4.744281 1.790022 1.788052 0.000000 5.665507 2.120880 2.680152 5.183970 5.033528 6.517059 4.130352 6.468157 7.672993 7.555645 4.876156 2.713919 4.724329 1.105243 2.201788 4.358371 4.876282 6.489318 6.940244 4.291510 6.793623 6.656092 8.583363 7.971368 7.558673 8.541235 5.930432 4.957989 5.970285 3.851719 5.613853 5.001601 0.000000 4.971365 2.121296 2.692383 4.620901 4.042307 6.068229 4.104584 5.266144 6.934775 6.556687 5.196632 2.703744 5.554633 1.105241 2.201376 3.142888 4.031197 6.167165 6.692153 4.412923 5.523383 5.284436 7.936702 7.163925 6.656078 7.428178 6.158249 5.184956 5.524799 4.901674 6.511430 5.885611 1.787979 0.000000 7.231914 3.399042 4.879519 6.532853 5.813388 7.750157 5.813323 7.003701 8.673442 8.124397 6.932795 4.590581 6.878038 2.166582 1.105389 5.151485 5.347590 7.517560 8.435143 5.672369 7.525024 6.792649 9.552976 9.132714 7.906706 9.005695 7.871035 7.182139 7.785715 6.135320 7.869291 6.880607 2.552474 2.551801 0.000000 6.258415 2.678694 4.663223 5.361514 4.444674 6.421688 4.903625 5.539630 7.219688 6.546039 6.259628 4.002900 6.462090 2.178181 1.103516 3.982404 3.806603 6.103813 7.232631 4.623196 6.217223 5.273486 8.047982 7.784014 6.229110 7.410520 7.043352 6.659934 6.924932 5.972305 7.541800 6.347861 3.115062 2.549633 1.790950 0.000000 6.824645 2.679387 4.657538 5.855354 5.363706 6.848802 4.926452 6.694485 7.933021 7.548027 5.997317 4.011072 5.764571 2.178970 1.103526 4.999519 4.693727 6.430285 7.464123 4.508343 7.370747 6.649142 8.687831 8.534731 7.186928 8.527567 6.846152 6.486069 7.287005 5.146070 6.782509 5.538373 2.551131 3.115344 1.790935 1.789753 0.000000 0.7535790 0.4019585 0.3069291 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= 192 192 192 193 193 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 9045 NPrTT= 44932 LenC2= 8425 LenP2D= 27594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.68D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 192 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.794337987835 -694.945697196425 -0.151359208590 -695.077176781943 -0.131479585518 -694.055663592369 1.021513189574 -695.126581764038 -1.070918171669 -695.230652117169 -0.104070353131 -695.234451953396 -0.003799836227 -695.234969243091 -0.000517289695 -695.235022152267 -0.000052909177 -695.235025187813 -0.000003035545 -695.235116572092 -0.000091384279 -695.235116655697 -0.000000083605 -695.235116674393 -0.000000018696 -695.235116782364 -0.000000107971 -695.235116791376 -0.000000009012 -695.235116791564 -0.000000000188 -695.235116791581 -0.000000000018 -695.235116791558 0.000000000023 -695.235116792 18 6.928057814011e+02 -3.875487586491e+03 1.361120581890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.74334204e-02 -2.14914771e-01 1.02377308e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 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 1 1 1 1 1 1 -0.011787085 0.019054667 -0.025092833 -0.001373185 0.002518740 0.021565404 0.017689154 0.000521167 -0.035906257 -0.004987600 0.003903000 0.015522091 -0.005816952 0.005733362 -0.005459724 -0.009547713 0.002998420 0.002078155 0.004364074 -0.009185289 0.006622657 -0.002092027 0.002321760 -0.001080615 -0.003012873 0.003021651 0.001457420 -0.004929487 0.002535325 -0.000867781 0.009584519 -0.006331472 0.002451231 -0.026428807 -0.019355429 0.025672852 0.004673852 -0.003478403 -0.000625498 0.024197798 0.016476543 -0.007994365 -0.003174768 -0.001322250 0.008306152 0.007876982 -0.001708304 -0.002869518 0.002885382 -0.001979860 0.006327090 0.002200406 -0.000531596 0.006871833 0.005783801 -0.008700280 -0.000287434 0.001841331 0.002197849 0.003672319 0.000278575 -0.001716820 -0.006244912 0.000852044 0.007542044 0.001231852 -0.005148691 -0.004452295 0.003390102 -0.000533724 -0.000709481 -0.006994862 0.000469086 0.001247179 0.008645388 -0.006904642 0.003459900 -0.000851451 -0.007810364 0.001206546 0.002800936 -0.002373387 0.000792436 -0.007887110 -0.002391383 -0.014982687 -0.005587142 0.006182850 0.002109763 -0.003033438 0.001249984 -0.007191167 -0.000032846 0.002542348 0.001558759 0.006740147 0.001660032 -0.003796915 -0.007276191 -0.002013804 0.001622997 -0.007893017 0.004889808 0.003042374 -0.003275308 -0.002814110 0.005583869 0.002376421 0.003918572 -0.004006101 0.003528253 0.035906257 0.008642706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.255471708258 -695.255490089287 -0.000018381029 -695.255489442414 0.000000646873 -695.255490348608 -0.000000906194 -695.255490375427 -0.000000026819 -695.255490391062 -0.000000015635 -695.255490391557 -0.000000000495 -695.255490391554 0.000000000003 -695.255490392 8 6.917287747969e+02 -3.835220774927e+03 1.341646570448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 37 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 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|37 H 1S|2S 1.13235 0.85940 0.94318 0.93709 1.33357 1.06047 1.04139 0.52773 0.28653 0.33654 1.13243 0.85922 0.95231 0.90741 1.09862 1.12326 1.18526 0.29900 0.31711 0.39759 1.13253 0.85914 0.97625 0.85400 1.17509 1.15005 1.05192 0.38920 0.40485 0.23485 1.17455 0.81384 0.73859 0.54744 0.85854 0.90249 0.71306 -0.01493 0.02149 -0.07592 1.17427 0.81413 0.72257 0.65240 0.89697 0.84895 0.92512 0.12425 0.07156 0.24227 1.17430 0.81413 0.72192 0.64065 0.86556 0.90206 0.89226 0.08303 0.19131 0.21228 1.17430 0.81393 0.72030 0.64086 0.85051 0.86720 0.91654 0.01307 0.03544 0.14900 1.17428 0.81422 0.72110 0.63892 0.85203 0.89969 0.90798 0.06900 0.15977 0.17512 1.17429 0.81422 0.72188 0.63296 0.87023 0.86134 0.92487 0.13145 0.07016 0.18596 1.17431 0.81428 0.72378 0.61941 0.89566 0.86374 0.89274 0.14942 0.08976 0.16661 1.17427 0.81422 0.71936 0.64715 0.89453 0.84574 0.92033 0.15613 0.10214 0.17631 1.17466 0.81374 0.80199 0.29999 0.83690 0.76392 0.82309 0.09690 0.12132 0.07134 1.17425 0.81433 0.72348 0.70049 0.88721 0.90925 0.90790 0.17806 0.20525 0.20539 1.17444 0.81422 0.74986 0.60023 0.78438 0.87761 0.91367 0.09557 0.11168 0.10350 1.17422 0.81436 0.72614 0.68204 0.92270 0.90381 0.89344 0.20991 0.18347 0.16505 0.51485 0.25813 0.51287 0.27335 0.51297 0.28858 0.51621 0.28193 0.51057 0.26406 0.51142 0.26212 0.51508 0.29525 0.51485 0.29422 0.51155 0.27674 0.51361 0.30223 0.51537 0.28038 0.51608 0.26841 0.51072 0.26173 0.48936 0.17764 0.51091 0.25262 0.51080 0.27116 0.51058 0.28055 0.51307 0.25900 0.51295 0.25946 0.50738 0.28122 0.50881 0.26204 0.50887 0.26253 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.458257 -0.272214 -0.227890 0.320847 -0.472480 -0.497494 -0.181161 -0.412106 -0.387361 -0.389708 -0.450199 0.196145 -0.705606 -0.225170 -0.675126 0.227018 0.213786 0.198448 0.201861 0.225367 0.226460 0.189668 0.190925 0.211708 0.184161 0.204251 0.215514 0.227554 0.332997 0.236469 0.218043 0.208877 0.227937 0.227585 0.211402 0.229155 0.228596 0.00000 8.80978002e-02 -9.20847512e-02 1.03530096e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2239 -0.2341 2.6315 2.6513 -87.3619 -85.0337 -99.4277 6.7010 1.8986 -0.1796 3.2459 5.5741 -8.8199 6.7010 1.8986 -0.1796 32.3866 4.3669 0.6132 5.5543 21.0458 3.1062 -8.2297 2.0216 -11.0821 -6.8844 -2982.6018 -1571.2870 -479.1812 83.8801 27.6425 33.7060 -24.5764 30.9523 -37.7695 -753.4108 -623.4752 -339.9427 -20.6034 11.4537 18.3543 0 -695.2554904 8.147E-9 3.169E-5 2.41322,4.1441732,-6.5573932,4.9820112,1.411561,-0.1335044 C01 [X(C12H22O3)] 0.0880978 -0.0920848 1.035301 @ 0.000056234 -0.000022940 0.000040254 0.000109258 0.000071346 0.000075333 0.000002499 0.000001856 0.000019868 -0.000024242 -0.000068722 -0.000089593 -0.000003923 0.000066000 0.000019159 -0.000069559 0.000034067 0.000005205 0.000043557 0.000064630 -0.000021192 0.000017351 -0.000021015 -0.000002116 0.000050321 -0.000056437 0.000015947 -0.000023375 0.000028000 -0.000011587 0.000024395 -0.000060014 0.000033757 -0.000117808 -0.000070530 -0.000077617 -0.000024010 0.000040248 -0.000017877 -0.000070504 -0.000006594 0.000014108 -0.000000229 0.000002105 -0.000004651 0.000002965 -0.000010698 0.000003424 -0.000003204 -0.000006830 -0.000014851 0.000011730 0.000000440 0.000001434 -0.000007783 0.000014938 0.000013680 0.000000817 -0.000013951 0.000006182 0.000007043 0.000000314 0.000004155 -0.000003827 -0.000013002 -0.000008733 0.000004219 0.000007752 -0.000019745 -0.000004678 0.000005832 0.000000183 -0.000000850 -0.000006378 -0.000016692 0.000008175 0.000003699 0.000001653 0.000015791 0.000004196 -0.000011843 0.000005891 0.000000800 0.000010353 -0.000024254 0.000026299 -0.000001822 -0.000007382 -0.000010968 0.000015988 -0.000005842 0.000007017 0.000011332 0.000007424 -0.000007121 -0.000004302 0.000012708 0.000007341 0.000014164 0.000013842 -0.000016398 -0.000004872 -0.000004682 -0.000001206 0.000009276 0.000005530 -0.000001427 -0.000003518 -0.000003597 0.000007352 -0.000004446 192.12659999999994 AuxInfo=1/0/N:13,15,11,14,10,8,9,5,6,7,12,4,3,1,2/E:(6,7)(8,9)/CRV:11.3,13.1/rA:37OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s2;s14;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000103503 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,11,14,10,8,9,5,6,7,12,4,3,1,2/E:(6,7)(8,9)/CRV:11.3,13.1/rA:37OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s2;s14;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6330.inp" -scrdir="/scratch/" chk=000103503-Freq.chk nprocshared=4 mem=3GB #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 000103503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000066 0.090234 0.028514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.5899622257 194 448 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,15,11,14,10,8,9,5,6,7,12,4,3,1,2/E:(6,7)(8,9)/CRV:11.3,13.1/rA:37OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s2;s14;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.178035 0.000000 3.318175 2.328590 0.000000 1.479618 3.329666 3.323216 0.000000 2.394478 3.145720 3.728763 1.547822 0.000000 2.488786 4.542053 4.760711 1.557968 2.548601 0.000000 2.521754 2.415133 2.482332 1.585402 2.591113 2.569828 0.000000 2.953728 4.652259 5.085356 2.574725 1.545662 2.972897 3.978626 0.000000 3.020846 5.686850 5.875314 2.578978 2.976274 1.546421 3.964522 2.533960 0.000000 3.589513 5.563560 6.112451 3.018140 2.556810 2.550569 4.453482 1.545275 1.544919 0.000000 3.006235 3.625612 2.931661 2.625681 3.978581 3.175261 1.553253 5.197569 4.612038 5.488314 0.000000 3.111802 1.401170 1.252462 2.571297 2.934534 3.920941 1.526311 4.432979 5.134252 5.316866 2.503193 0.000000 4.509325 3.898526 3.451099 3.993708 5.170814 4.467494 2.579755 6.521132 5.980723 6.805392 1.544892 3.079441 0.000000 5.220771 1.496208 2.746190 4.620052 4.204807 5.947820 3.801949 5.584908 6.985853 6.702897 4.859817 2.456860 4.971775 0.000000 6.382947 2.425480 4.236822 5.562855 4.898126 6.713496 4.825009 6.160405 7.679229 7.189637 6.004931 3.728278 6.003310 1.525302 0.000000 2.572165 2.780930 3.136809 2.169324 1.105487 3.497389 2.841213 2.179758 3.961183 3.508050 4.208177 2.594232 5.318260 3.525033 4.355339 0.000000 3.359914 2.851995 4.111764 2.170543 1.107559 2.851830 2.747058 2.191209 3.422538 2.861250 4.253849 3.084651 5.211520 3.970355 4.362249 1.781232 0.000000 3.435409 4.427083 5.133102 2.180918 2.837707 1.109436 2.743251 3.390193 2.181133 2.825204 3.489504 4.098722 4.497058 5.884089 6.437065 3.847512 2.693409 0.000000 2.752870 5.097860 4.987762 2.200323 3.511291 1.107711 2.816340 3.975688 2.182314 3.506699 2.831185 4.277743 4.097101 6.521897 7.399213 4.338143 3.860995 1.780691 0.000000 3.437387 2.404630 3.295028 2.173045 2.870892 2.689113 1.106503 4.245887 4.129831 4.514669 2.187161 2.132445 2.747148 3.892868 4.607508 3.307356 2.591944 2.393680 3.032044 0.000000 2.636712 5.155464 5.106193 2.850659 2.169942 3.373392 4.327772 1.106369 2.798350 2.176548 5.357107 4.701329 6.784241 5.992085 6.750365 2.468630 3.091176 4.060732 4.195119 4.831054 0.000000 3.938180 4.946967 5.639116 3.522510 2.179017 3.978330 4.764010 1.107399 3.502422 2.194067 6.104974 4.990109 7.341194 5.674734 6.038197 2.517709 2.497207 4.217478 5.024774 4.927361 1.783709 0.000000 4.023517 6.552192 6.834790 3.530248 3.987469 2.181162 4.747351 3.504330 1.107441 2.196505 5.235958 6.039741 6.505096 7.909397 8.526713 5.017611 4.262770 2.498073 2.502962 4.760311 3.812413 4.359694 0.000000 2.704366 6.122506 5.905369 2.846587 3.363077 2.175192 4.307212 2.791708 1.107307 2.174691 4.767666 5.377127 6.245395 7.341431 8.189205 4.156245 4.076010 3.089809 2.495488 4.720541 2.599538 3.807591 1.784482 0.000000 4.325475 5.496176 6.442027 3.413467 2.837042 2.823282 4.603543 2.185289 2.182771 1.110750 5.737213 5.485541 6.891848 6.663598 6.939992 3.849026 2.693922 2.644151 3.828134 4.394961 3.094481 2.515369 2.518176 3.092099 0.000000 4.358144 6.595115 7.061879 4.028086 3.517164 3.512653 5.518660 2.191163 2.190292 1.107058 6.493787 6.341972 7.854103 7.661289 8.116775 4.347245 3.866890 3.832534 4.348671 5.619104 2.505938 2.539072 2.538026 2.506199 1.781852 0.000000 3.153347 4.503527 3.962967 2.770034 4.267215 2.753152 2.189048 5.265227 4.138643 5.253916 1.106132 3.462421 2.172209 5.834350 6.893635 4.725359 4.555271 3.104733 2.079846 2.599752 5.422419 6.259195 4.579755 4.297169 5.512166 6.203105 0.000000 2.774317 4.007888 2.614269 2.949281 4.268576 3.729610 2.179023 5.402475 4.983505 5.862688 1.107851 2.673534 2.168565 5.033531 6.351757 4.297964 4.765729 4.281904 3.360416 3.088500 5.343774 6.322449 5.700454 4.900057 6.285492 6.794840 1.791988 0.000000 0.990805 4.612073 3.447074 2.032047 3.273304 2.728348 2.647865 3.878788 3.423491 4.303048 2.572029 3.376622 4.082770 5.686620 6.931765 3.466670 4.134950 3.702019 2.579433 3.619103 3.548345 4.899211 4.274061 3.020258 5.016303 5.054879 2.593929 2.161616 0.000000 4.833395 3.476318 2.931351 4.379980 5.345073 5.147195 2.856114 6.794660 6.639396 7.293813 2.198427 2.766040 1.104917 4.283142 5.364354 5.278145 5.364434 5.181393 4.936309 3.084302 7.043956 7.515160 7.275886 6.883299 7.379932 8.357125 3.099061 2.514698 4.511741 0.000000 5.121811 4.968407 4.229079 4.806908 6.104651 5.138358 3.538833 7.376911 6.601613 7.583001 2.196453 4.063556 1.104968 5.966392 7.038507 6.263178 6.225247 5.247914 4.561515 3.775787 7.550854 8.258721 7.042852 6.767466 7.729312 8.591369 2.504066 2.517837 4.514719 1.782846 0.000000 5.061398 3.994087 4.160679 4.250228 5.322320 4.486083 2.842385 6.670235 6.029598 6.802502 2.201319 3.505309 1.106235 5.158045 5.946219 5.608366 5.147505 4.246846 4.179024 2.557763 7.094465 7.441005 6.437112 6.473032 6.715609 7.874565 2.545222 3.100040 4.744282 1.790022 1.788052 0.000000 5.665507 2.120880 2.680152 5.183970 5.033527 6.517059 4.130352 6.468156 7.672994 7.555645 4.876156 2.713919 4.724328 1.105243 2.201788 4.358370 4.876282 6.489318 6.940244 4.291510 6.793623 6.656092 8.583362 7.971368 7.558673 8.541235 5.930432 4.957989 5.970285 3.851720 5.613853 5.001602 0.000000 4.971364 2.121296 2.692383 4.620901 4.042306 6.068229 4.104584 5.266144 6.934776 6.556687 5.196632 2.703744 5.554633 1.105241 2.201376 3.142887 4.031197 6.167165 6.692153 4.412923 5.523383 5.284437 7.936701 7.163925 6.656079 7.428179 6.158249 5.184956 5.524799 4.901674 6.511430 5.885611 1.787979 0.000000 7.231914 3.399043 4.879519 6.532854 5.813387 7.750157 5.813323 7.003701 8.673443 8.124397 6.932795 4.590582 6.878038 2.166583 1.105389 5.151485 5.347590 7.517560 8.435143 5.672369 7.525024 6.792649 9.552975 9.132715 7.906707 9.005695 7.871035 7.182139 7.785715 6.135321 7.869292 6.880608 2.552474 2.551800 0.000000 6.258415 2.678694 4.663223 5.361515 4.444674 6.421688 4.903626 5.539629 7.219689 6.546039 6.259628 4.002901 6.462090 2.178181 1.103516 3.982403 3.806604 6.103813 7.232631 4.623196 6.217223 5.273486 8.047982 7.784014 6.229110 7.410521 7.043352 6.659934 6.924932 5.972305 7.541800 6.347862 3.115062 2.549633 1.790950 0.000000 6.824644 2.679387 4.657538 5.855354 5.363705 6.848802 4.926452 6.694484 7.933021 7.548026 5.997316 4.011072 5.764571 2.178970 1.103525 4.999519 4.693727 6.430285 7.464122 4.508343 7.370747 6.649142 8.687831 8.534731 7.186928 8.527567 6.846152 6.486069 7.287005 5.146070 6.782509 5.538373 2.551131 3.115344 1.790936 1.789753 0.000000 C12H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,15,11,14,10,8,9,5,6,7,12,4,3,1,2/E:(6,7)(8,9)/CRV:11.3,13.1/rA:37OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s2;s14;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7535791 0.4019586 0.3069291 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= 9045 NPrTT= 44932 LenC2= 8425 LenP2D= 27594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.68D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.839276695942 -694.979232431449 -0.139955735507 -695.083963623305 -0.104731191856 -694.170052550732 0.913911072574 -695.164710098439 -0.994657547708 -695.246631674759 -0.081921576320 -695.254398073781 -0.007766399022 -695.255384976654 -0.000986902873 -695.255446099887 -0.000061123232 -695.255449942661 -0.000003842774 -695.255495002936 -0.000045060276 -695.255495216946 -0.000000214010 -695.255495130332 0.000000086614 -695.255495366170 -0.000000235837 -695.255495376283 -0.000000010113 -695.255495376643 -0.000000000360 -695.255495376702 -0.000000000059 -695.255495376705 -0.000000000003 -695.255495377 18 6.917286017632e+02 -3.835220512246e+03 1.341646452880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616133. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 1.29D+02 3.48D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 2.39D+01 1.02D+00. 111 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 4.76D-02 1.74D-02. 111 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.12D-05 2.76D-04. 48 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 5.62D-10 2.74D-06. 3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 3.48D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.143 -2.048 142.138 1.577 1.782 116.378 212.765 -7.022 213.007 4.461 15.801 225.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2260.200S 2017-07-29T18:33:33.000+02:00 -18.79883 -18.75303 -18.75083 -10.01875 -9.96032 -9.95306 -9.91630 -9.90231 -9.89498 -9.89303 -9.88643 -9.88513 -9.88367 -9.88307 -9.87939 -0.99894 -0.92319 -0.92012 -0.75076 -0.72667 -0.69897 -0.66984 -0.66426 -0.62628 -0.58030 -0.55294 -0.53798 -0.52876 -0.49327 -0.49140 -0.45192 -0.44089 -0.42371 -0.42145 -0.39929 -0.39424 -0.39196 -0.38437 -0.36660 -0.35988 -0.35279 -0.34872 -0.34464 -0.33739 -0.32953 -0.32550 -0.31494 -0.30980 -0.30607 -0.29733 -0.29483 -0.29198 -0.28105 -0.26682 -0.26192 -0.25003 -0.24899 -0.22402 -0.20836 -0.04181 0.04259 0.05894 0.07918 0.08912 0.09530 0.09821 0.10649 0.11003 0.11490 0.12237 0.12891 0.13601 0.13839 0.14753 0.15220 0.15778 0.16389 0.16501 0.17096 0.17475 0.17825 0.18381 0.18874 0.18898 0.19206 0.20319 0.20604 0.20884 0.21065 0.21421 0.22017 0.22103 0.22913 0.24948 0.25097 0.25930 0.26722 0.27148 0.27426 0.28624 0.29462 0.29750 0.30319 0.31300 0.32554 0.32678 0.34373 0.35230 0.36427 0.37037 0.37628 0.38916 0.39489 0.41099 0.42115 0.43679 0.44669 0.45482 0.45929 0.47316 0.48591 0.49758 0.50655 0.50891 0.52388 0.53561 0.55070 0.56017 0.57628 0.60371 0.66245 0.68460 0.72122 0.72935 0.77078 0.78037 0.79387 0.81499 0.84911 0.86096 0.86628 0.87654 0.89977 0.91227 0.93360 0.95043 0.96011 0.98316 0.98552 1.00568 1.02451 1.03448 1.05196 1.06362 1.06630 1.07301 1.08872 1.10044 1.10659 1.12452 1.12857 1.15146 1.15552 1.16904 1.17223 1.18607 1.19611 1.24124 1.25362 1.26782 1.30180 1.33004 1.36291 1.41458 1.47178 1.51254 1.73125 1.74841 1.81784 22.40949 22.49486 22.54640 22.56986 22.60940 22.61681 22.62234 22.66114 22.67380 22.68447 22.69969 22.71178 41.52513 41.57187 41.58161 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.458208 -0.272224 -0.227902 0.320506 -0.472449 -0.497395 -0.180933 -0.412115 -0.387333 -0.389763 -0.450315 0.196061 -0.705623 -0.225112 -0.675090 0.227037 0.213801 0.198453 0.201861 0.225380 0.226468 0.189679 0.190929 0.211715 0.184179 0.204264 0.215543 0.227566 0.333005 0.236475 0.218055 0.208891 0.227917 0.227556 0.211392 0.229142 0.228589 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 O O O C C C C C C C C C C C C -0.125204 -0.272224 -0.227902 0.320506 -0.031611 -0.097082 0.044448 0.004031 0.015312 -0.001321 -0.007206 0.196061 -0.042202 0.230360 -0.005967 0.00000 8.01137929e-02 4.85924752e-03 -1.03991270e+00 1.53142531e+02 -2.04785953e+00 1.42137812e+02 1.57742920e+00 1.78191821e+00 1.16377913e+02 -10.0858 -8.0530 -0.0005 -0.0004 -0.0004 9.5652 20.4423 36.3537 72.4857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7441 36.2351 72.4324 80.9070 85.9007 95.8268 136.8438 167.2278 186.6509 196.0724 225.6782 242.5084 255.3373 259.9802 280.7767 289.6773 313.8186 323.0608 353.8234 397.3282 399.9815 444.0957 477.9832 486.4720 601.0295 659.0018 685.9974 771.2569 781.6712 786.8727 799.6473 825.2323 830.1489 843.0971 872.9072 907.5613 922.0224 934.1955 942.4298 958.8570 1022.1382 1036.8998 1047.4289 1057.5628 1065.6373 1092.4985 1092.9823 1102.3208 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