Gaussian 09 GINC-KIMIK2072 CBGUSER 000105116 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.16009999999983 0 1 AuxInfo=1/0/N:20,19,10,13,18,15,11,12,9,16,17,14,8,5,7,6,4,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOONN2NN2N2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s9;s2s10;s1s11;s3s12;s4s7;s4s5;s5s14;s6s8s16;s6s7;s6;s8s19;s9;s10;s10;s11;s12;s13;s13;s15;s2;s3;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22140.inp" -scrdir="/scratch/" chk=000105116.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 000105116 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 18 19 19 20 9 12 11 29 13 30 9 14 15 15 16 17 18 19 14 18 17 20 10 21 11 22 23 12 24 13 25 26 27 16 28 17 31 20 32 33 1.4371 1.4395 1.4244 0.9723 1.4183 0.9724 1.4653 1.3677 1.3791 1.3202 1.3568 1.3801 1.4059 1.3655 1.3624 1.3101 1.3097 1.3787 1.5264 1.096 1.5126 1.0966 1.0947 1.5206 1.094 1.5238 1.0956 1.0943 1.0943 1.3796 1.0813 1.3821 1.102 1.3807 1.081 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 13 9 9 14 15 17 17 18 14 17 1 1 1 4 4 10 9 9 9 11 11 22 2 2 2 10 10 12 1 1 1 11 11 13 3 3 3 12 12 26 4 4 7 4 4 5 5 5 14 6 6 8 6 6 7 6 6 20 8 8 19 1 2 3 4 4 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 29 30 14 15 15 16 18 19 19 18 20 4 10 21 10 21 21 11 22 23 22 23 23 10 12 24 12 24 24 11 13 25 13 25 25 12 26 27 26 27 27 7 16 16 5 28 28 14 17 17 8 16 16 7 31 31 20 32 32 19 33 33 109.1428 107.4581 107.651 127.2717 126.1065 106.6216 103.3812 122.8096 107.0641 130.1263 113.696 103.9647 109.9622 107.9583 107.6906 113.773 106.3915 110.914 103.6532 108.7396 113.2637 109.2928 113.6363 108.0991 109.643 108.9207 107.7519 103.5058 112.9207 113.9898 106.1145 108.1301 106.8243 112.8924 112.4713 110.056 108.851 107.0915 108.7206 111.7326 111.5579 108.7459 126.3181 104.199 129.4829 112.7418 122.3088 124.9493 113.0563 131.6498 115.2939 112.5578 116.9768 130.4654 121.7408 118.1161 120.1432 104.5923 122.7995 132.6081 111.8211 120.9762 127.2027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 29 29 29 30 30 30 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 15 15 18 18 19 19 17 17 19 19 17 17 18 18 18 18 14 14 20 20 17 17 1 1 1 4 4 4 21 21 21 9 9 9 22 22 22 23 23 23 2 2 2 10 10 10 24 24 24 1 1 1 11 11 11 25 25 25 4 4 7 7 5 5 14 14 6 6 32 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 9 9 9 12 12 12 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 18 18 17 17 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 4 10 21 11 13 25 10 12 24 12 26 27 1 10 21 1 10 21 7 16 7 16 5 28 5 28 4 28 14 17 8 16 8 16 7 31 7 31 20 32 20 32 4 16 6 31 6 16 19 33 11 22 23 11 22 23 11 22 23 2 12 24 2 12 24 2 12 24 1 13 25 1 13 25 1 13 25 3 26 27 3 26 27 3 26 27 5 17 5 17 6 8 6 8 8 33 8 33 126.8373 2.1865 -117.632 -20.6555 100.7212 -140.8544 -177.6873 -65.0754 59.0511 61.4794 -177.5686 -60.2331 146.7277 -92.0444 30.3784 -33.0905 88.1374 -149.4399 0.1909 -179.8399 -179.9623 0.0069 179.8495 -0.0224 0.0004 -179.8715 -0.0077 179.8603 0.0125 179.9554 -179.9918 0.0065 -0.0005 179.9979 -0.0045 179.9967 -179.9937 0.0075 0.004 -179.9928 179.9945 -0.0023 179.9608 -0.0005 0.0013 -180.0 -0.0033 179.9987 0.006 -179.9967 17.0404 -99.1556 140.6501 -105.2987 138.5053 18.311 134.8042 18.6082 -101.5861 87.6321 -28.4601 -152.2082 -156.5628 87.345 -36.4031 -35.7333 -151.8255 84.4264 -85.865 155.8675 30.5923 30.7374 -87.5301 147.1947 153.7819 35.5144 -89.7608 62.4398 -55.6213 -177.5906 179.5233 61.4623 -60.507 -53.904 -171.9651 66.0656 -0.0124 -179.9652 179.9555 0.0027 -179.9472 0.0508 -0.0053 179.9927 -0.0063 179.9965 179.99 -0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9303 LenP2D= 30563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.16D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00357 0.00503 0.00675 0.01026 0.01296 0.01514 0.01918 0.01955 0.02154 0.02189 0.02262 0.02277 0.02288 0.02321 0.02466 0.02577 0.03096 0.03443 0.03530 0.04010 0.04434 0.04792 0.04999 0.05105 0.05326 0.05504 0.06110 0.06258 0.06556 0.07128 0.07378 0.07936 0.08512 0.09186 0.11667 0.12960 0.13386 0.15014 0.15279 0.15996 0.16003 0.16041 0.16366 0.17370 0.18743 0.18866 0.20141 0.21709 0.22383 0.23052 0.23723 0.24015 0.24900 0.24996 0.25936 0.27447 0.28029 0.30651 0.30758 0.31951 0.32485 0.33497 0.34102 0.34159 0.34212 0.34290 0.34382 0.34397 0.34503 0.35857 0.35909 0.35947 0.36027 0.38251 0.40264 0.41631 0.42593 0.44354 0.46311 0.46591 0.47090 0.47669 0.49077 0.49819 0.51392 0.51909 0.52858 0.54457 0.56839 0.60474 0.62996 0.84032 RFO step: Lambda=-7.00518333D-07. 1 2 3 0.00163072 0.00000350 0.00000000 0.00000215 0.00000134 0.00000134 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.80450 2.82242 2.78450 1.87103 2.75743 1.87899 2.77003 2.65376 2.65276 2.54928 2.65191 2.75867 2.63946 2.65642 2.59393 2.51484 2.54655 2.64913 2.92703 2.08398 2.91479 2.08408 2.07980 2.92097 2.09530 2.91034 2.08993 2.10382 2.08679 2.68764 2.05555 2.69826 2.06392 2.63896 2.05268 2.05639 1.92468 1.91802 1.86485 2.16188 2.26687 1.85123 1.82554 2.15419 1.84961 2.27936 2.00883 1.83916 1.92663 1.84488 1.86733 2.00808 1.83578 1.97769 1.84476 1.90549 1.96723 1.91621 1.93627 1.89331 1.86897 1.97081 1.91406 1.81072 1.95006 1.94621 1.85893 1.87022 1.85708 1.98406 1.96655 1.91889 1.92745 1.93836 1.84634 1.91640 1.93427 1.90000 2.20435 1.84488 2.23386 1.97288 2.11372 2.19658 1.93019 2.31298 2.04002 1.93112 1.98999 2.36207 2.13943 2.05022 2.09354 1.84542 2.13375 2.30402 1.95946 2.10250 2.22123 2.05702 -0.12491 -2.23762 -0.19059 1.93864 -2.29237 -3.09966 -1.11751 1.06451 -0.83575 1.29467 -2.92969 1.73756 -2.45989 -0.27095 -1.30564 0.78011 2.96904 0.08322 -3.07277 -3.13690 -0.00971 3.06732 -0.07700 0.01072 -3.13360 -0.00677 3.13770 0.00020 3.13992 -3.13557 0.00788 0.00089 -3.13884 -0.00593 3.13512 -3.14102 0.00003 -0.00098 3.14054 3.13497 -0.00670 3.13336 0.00936 -0.00255 3.13959 -0.00040 3.13878 -0.00025 -3.14070 0.39198 -1.66822 2.50973 -1.73849 2.48450 0.37926 2.43144 0.37124 -1.73400 1.58914 -0.49904 -2.59788 -2.64102 1.55398 -0.54486 -0.54851 -2.63670 1.54764 -1.59228 2.63547 0.43749 0.42500 -1.63044 2.45476 2.52645 0.47101 -1.72697 0.94223 -1.20106 2.98243 2.99113 0.84784 -1.25186 -1.06908 3.07081 0.97111 0.00614 -3.13390 3.13300 -0.00703 -3.14142 0.00265 -0.00180 -3.14091 0.00080 3.14115 -3.14071 -0.00036 -0.00002 0.00008 -0.00003 -0.00007 -0.00007 -0.00014 -0.00010 0.00004 -0.00004 -0.00006 -0.00006 0.00028 -0.00004 -0.00022 -0.00001 0.00004 -0.00038 -0.00005 -0.00005 0.00002 -0.00005 0.00001 0.00000 -0.00009 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00010 0.00002 -0.00005 0.00000 0.00004 0.00000 -0.00002 -0.00007 0.00000 0.00008 0.00010 -0.00009 -0.00001 -0.00002 -0.00003 -0.00005 0.00007 0.00000 0.00007 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00007 0.00001 -0.00002 0.00001 0.00006 -0.00007 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00009 0.00043 -0.00014 -0.00007 0.00023 0.00015 -0.00018 0.00013 -0.00012 -0.00005 0.00000 -0.00003 -0.00008 -0.00008 -0.00002 0.00008 -0.00028 -0.00004 -0.00012 0.00002 -0.00017 0.00003 -0.00003 -0.00031 0.00004 0.00050 -0.00005 0.00001 -0.00001 -0.00015 0.00004 -0.00009 -0.00001 0.00001 0.00001 -0.00002 -0.00017 -0.00007 0.00021 -0.00008 0.00006 -0.00002 -0.00005 0.00000 -0.00002 0.00002 -0.00008 0.00007 -0.00007 0.00001 -0.00025 0.00014 0.00002 0.00013 0.00000 0.00011 0.00019 -0.00030 0.00004 -0.00005 -0.00003 0.00004 -0.00008 0.00008 -0.00014 0.00012 -0.00011 -0.00051 0.00004 0.00049 0.00005 -0.00003 -0.00020 0.00016 0.00014 -0.00019 0.00019 -0.00007 -0.00004 -0.00005 0.00009 0.00005 -0.00009 0.00004 0.00007 -0.00006 -0.00002 0.00003 0.00002 -0.00004 -0.00001 0.00015 -0.00014 0.00000 -0.00010 0.00011 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0.00018 0.00025 -0.00030 0.00008 -0.00019 -0.00006 -0.00005 -0.00004 -0.00009 -0.00003 0.00026 -0.00021 -0.00029 -0.00032 0.00056 0.00036 -0.00020 -0.00021 0.00017 0.00026 -0.00009 -0.00002 -0.00009 -0.00009 -0.00011 0.00019 0.00007 -0.00013 0.00006 0.00016 -0.00016 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 0.00024 -0.00023 0.00007 -0.00006 -0.00002 -0.00012 0.00007 0.00005 0.00265 0.00259 0.00257 -0.00316 -0.00277 -0.00330 0.00222 0.00205 0.00232 0.00110 0.00096 0.00109 0.00152 0.00153 0.00168 0.00208 0.00210 0.00224 0.00090 0.00057 0.00044 0.00011 -0.00061 -0.00021 -0.00013 0.00027 0.00009 -0.00033 -0.00002 -0.00032 0.00010 -0.00015 -0.00003 -0.00029 -0.00010 0.00015 0.00006 0.00031 0.00050 0.00013 0.00035 -0.00002 -0.00051 -0.00011 0.00023 -0.00003 -0.00044 -0.00011 0.00079 0.00023 -0.00102 -0.00074 -0.00079 -0.00071 -0.00043 -0.00048 -0.00096 -0.00068 -0.00073 -0.00103 -0.00090 -0.00113 -0.00098 -0.00085 -0.00109 -0.00136 -0.00123 -0.00147 0.00257 0.00274 0.00224 0.00242 0.00260 0.00210 0.00246 0.00264 0.00214 -0.00055 -0.00057 -0.00038 -0.00068 -0.00070 -0.00051 0.00009 0.00007 0.00026 -0.00006 0.00019 -0.00040 -0.00015 0.00057 0.00023 0.00026 -0.00008 -0.00081 -0.00021 -0.00039 0.00021 2.80483 2.82298 2.78434 1.87093 2.75754 1.87897 2.76963 2.65397 2.65262 2.54921 2.65187 2.75902 2.63934 2.65618 2.59389 2.51497 2.54599 2.64904 2.92692 2.08403 2.91458 2.08411 2.07978 2.92041 2.09532 2.91071 2.08981 2.10379 2.08676 2.68740 2.05558 2.69817 2.06392 2.63901 2.05269 2.05635 1.92424 1.91805 1.86529 2.16204 2.26669 1.85121 1.82544 2.15418 1.84950 2.27949 2.00873 1.83933 1.92622 1.84504 1.86731 2.00825 1.83590 1.97764 1.84473 1.90568 1.96748 1.91591 1.93635 1.89312 1.86891 1.97076 1.91402 1.81063 1.95003 1.94647 1.85871 1.86993 1.85676 1.98462 1.96691 1.91869 1.92724 1.93854 1.84659 1.91631 1.93425 1.89991 2.20426 1.84476 2.23405 1.97296 2.11360 2.19663 1.93035 2.31282 2.04001 1.93111 1.98993 2.36214 2.13942 2.05046 2.09330 1.84549 2.13369 2.30400 1.95934 2.10257 2.22128 2.05967 -0.12232 -2.23505 -0.19375 1.93587 -2.29567 -3.09744 -1.11546 1.06683 -0.83464 1.29563 -2.92860 1.73907 -2.45835 -0.26928 -1.30355 0.78220 2.97128 0.08412 -3.07220 -3.13647 -0.00960 3.06671 -0.07721 0.01059 -3.13333 -0.00668 3.13737 0.00019 3.13960 -3.13547 0.00773 0.00086 -3.13913 -0.00603 3.13527 -3.14096 0.00034 -0.00048 3.14067 3.13532 -0.00672 3.13286 0.00926 -0.00233 3.13956 -0.00084 3.13866 0.00054 -3.14046 0.39097 -1.66896 2.50894 -1.73920 2.48407 0.37878 2.43047 0.37055 -1.73474 1.58812 -0.49994 -2.59902 -2.64200 1.55313 -0.54595 -0.54988 -2.63793 1.54617 -1.58971 2.63821 0.43973 0.42742 -1.62784 2.45686 2.52891 0.47365 -1.72483 0.94168 -1.20163 2.98205 2.99045 0.84714 -1.25236 -1.06900 3.07088 0.97137 0.00608 -3.13371 3.13261 -0.00719 -3.14085 0.00289 -0.00154 -3.14099 -0.00001 3.14094 -3.14110 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000048 0.007898 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.546934e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 18 19 19 20 9 12 11 29 13 30 9 14 15 15 16 17 18 19 14 18 17 20 10 21 11 22 23 12 24 13 25 26 27 16 28 17 31 20 32 33 1.4841 1.4936 1.4735 0.9901 1.4592 0.9943 1.4658 1.4043 1.4038 1.349 1.4033 1.4598 1.3967 1.4057 1.3726 1.3308 1.3476 1.4019 1.5489 1.1028 1.5424 1.1028 1.1006 1.5457 1.1088 1.5401 1.1059 1.1133 1.1043 1.4222 1.0877 1.4279 1.0922 1.3965 1.0862 1.0882 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = 0.0|-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 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 9 11 13 9 9 14 15 17 17 18 14 17 1 1 1 4 4 10 9 9 9 11 11 22 2 2 2 10 10 12 1 1 1 11 11 13 3 3 3 12 12 26 4 4 7 4 4 5 5 5 14 6 6 8 6 6 7 6 6 20 8 8 19 1 2 3 4 4 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 29 30 14 15 15 16 18 19 19 18 20 4 10 21 10 21 21 11 22 23 22 23 23 10 12 24 12 24 24 11 13 25 13 25 25 12 26 27 26 27 27 7 16 16 5 28 28 14 17 17 8 16 16 7 31 31 20 32 32 19 33 33 110.2758 109.8942 106.8479 123.8666 129.882 106.0676 104.5958 123.4262 105.9751 130.5979 115.0976 105.376 110.388 105.704 106.9903 115.0546 105.1826 113.3131 105.6967 109.1767 112.7139 109.7907 110.9401 108.4786 107.0841 112.9193 109.6676 103.7464 111.7302 111.5098 106.5086 107.1555 106.4027 113.6781 112.675 109.9441 110.4347 111.06 105.7872 109.8019 110.8254 108.8622 126.2999 105.7036 127.9907 113.0379 121.1074 125.8546 110.5916 132.5238 116.8845 110.6451 114.0179 135.3369 122.5803 117.469 119.9508 105.7349 122.2546 132.0105 112.2689 120.4641 127.267 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 9 9 9 29 29 29 30 30 30 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 15 15 18 18 19 19 17 17 19 19 17 17 18 18 18 18 14 14 20 20 17 17 1 1 1 4 4 4 21 21 21 9 9 9 22 22 22 23 23 23 2 2 2 10 10 10 24 24 24 1 1 1 11 11 11 25 25 25 4 4 7 7 5 5 14 14 6 6 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 9 9 9 12 12 12 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 18 18 17 17 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 4 10 21 11 13 25 10 12 24 12 26 27 1 10 21 1 10 21 7 16 7 16 5 28 5 28 4 28 14 17 8 16 8 16 7 31 7 31 20 32 20 32 4 16 6 31 6 16 19 33 11 22 23 11 22 23 11 22 23 2 12 24 2 12 24 2 12 24 1 13 25 1 13 25 1 13 25 3 26 27 3 26 27 3 26 27 5 17 5 17 6 8 6 8 8 33 8 117.8585 -7.157 -128.2059 -10.9201 111.0758 -131.3431 -177.5972 -64.0285 60.992 -47.8848 74.1791 -167.8591 99.5546 -140.9411 -15.5245 -74.8075 44.6968 170.1134 4.7682 -176.0569 -179.7314 -0.5565 175.7444 -4.4116 0.614 -179.5419 -0.3877 179.7771 0.0117 179.9039 -179.6549 0.4518 0.0509 -179.8424 -0.3398 179.6293 -179.9673 0.0017 -0.0561 179.9396 179.6205 -0.3837 179.5285 0.5364 -0.1464 179.8853 -0.0228 179.8386 -0.0144 -179.9486 22.459 -95.5818 143.7968 -99.6079 142.3514 21.73 139.311 21.2703 -99.3511 91.0513 -28.5927 -148.8477 -151.3194 89.0366 -31.2184 -31.4276 -151.0716 88.6734 -91.2309 151.0012 25.0662 24.3506 -93.4174 140.6476 144.7548 26.9869 -98.9481 53.9858 -68.8157 170.8805 171.3791 48.5776 -71.7262 -61.254 175.9444 55.6407 0.3517 -179.5592 179.5079 -0.403 -179.9899 0.1521 -0.1031 -179.9611 0.046 179.9748 -179.9492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.16009999999983 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0.24188 0.51208 0.22655 0.51804 0.21979 5.6545 2.9784 -3.9039 7.4890 -84.7946 -120.2177 -120.8412 -30.8052 -4.9823 -4.7340 23.8232 -11.5999 -12.2233 -30.8052 -4.9823 -4.7340 51.5492 15.3906 1.3222 9.5061 -20.5270 -52.0214 -7.3854 -4.5733 -11.4603 -26.6143 -6176.8379 -916.5702 -544.3360 -607.5268 -68.8153 -159.1833 9.8592 -2.4378 -12.9305 -1327.0677 -1350.4878 -267.0073 -119.9184 -1.6558 -44.3066 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 0 262.16009999999983 AuxInfo=1/0/N:20,19,10,13,18,15,11,12,9,16,17,14,8,5,7,6,4,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOONN2NN2N2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s9;s2s10;s1s11;s3s12;s4s7;s4s5;s5s14;s6s8s16;s6s7;s6;s8s19;s9;s10;s10;s11;s12;s13;s13;s15;s2;s3;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.232282 0.000000 2.795006 4.957712 0.000000 2.422169 3.454810 5.209269 0.000000 4.366883 4.354404 7.095110 2.296222 0.000000 5.840737 7.431773 8.244902 4.056845 3.798692 0.000000 3.828933 5.874437 6.147503 2.477619 3.655089 2.392432 0.000000 6.868695 7.651345 9.458633 4.816595 3.335966 2.309602 4.236480 0.000000 1.484078 3.165025 4.056354 1.465838 3.719903 5.127962 3.037348 6.205115 0.000000 2.417851 2.426038 4.413586 2.543781 4.454144 6.389823 4.376631 7.267804 1.548916 0.000000 2.435561 1.473492 3.851155 3.364366 4.960058 7.401119 5.477998 8.054765 2.463936 1.542439 0.000000 1.493558 2.516811 2.463783 3.458547 5.187974 7.224755 5.242099 8.048913 2.443246 2.429281 1.545709 0.000000 2.441215 3.830986 1.459167 4.684709 6.618861 8.212499 6.041675 9.301782 3.411581 3.300091 2.583233 1.540083 0.000000 3.388351 4.842556 6.043809 1.404311 2.322932 2.665958 1.372647 3.753303 2.532786 3.782162 4.735701 4.665440 5.755983 0.000000 3.259094 3.097832 5.988952 1.403782 1.349019 4.509900 3.579999 4.559410 2.599641 3.179973 3.611911 3.927498 5.372441 2.243638 0.000000 4.412610 5.241946 7.119820 2.253002 1.403330 2.422124 2.512022 2.567460 3.670537 4.726120 5.509720 5.547327 6.813003 1.422240 2.177915 0.000000 5.632790 6.668239 8.233258 3.589634 2.591674 1.459827 2.919132 1.347577 4.923892 6.053787 6.910226 6.869073 8.062256 2.428606 3.590891 1.427857 0.000000 5.077980 7.074473 7.308778 3.622933 4.182156 1.396742 1.330794 3.633548 4.355951 5.675233 6.777037 6.517354 7.315860 2.281406 4.485560 2.813837 2.515631 0.000000 7.210044 8.762275 9.548479 5.436514 4.872791 1.405719 3.736313 2.323593 6.533538 7.783429 8.791797 8.601415 9.584310 4.059197 5.763660 3.598211 2.288383 2.546040 0.000000 7.701315 8.835717 10.173317 5.757477 4.616939 2.234033 4.584039 1.401858 7.037466 8.197768 9.093906 8.995625 10.133244 4.506508 5.743359 3.609319 2.187002 3.610621 1.396478 0.000000 2.091681 4.224135 4.253526 2.052209 4.317668 4.851291 2.526947 6.299827 1.102796 2.228746 3.359172 3.209894 3.799337 2.557032 3.405859 3.915929 4.962503 3.841531 6.233605 6.937270 0.000000 2.960582 3.337908 4.414201 3.383706 5.429317 6.925609 4.751053 8.037345 2.176614 1.102845 2.178830 2.914017 3.272546 4.440689 4.208149 5.535281 6.777792 6.045604 8.310221 8.858612 2.378208 0.000000 3.325053 2.485986 5.493353 2.649817 4.145519 6.338029 4.577888 6.992486 2.219664 1.100584 2.191759 3.364007 4.350941 3.829882 2.969386 4.549698 5.866386 5.784270 7.686189 7.983100 2.863589 1.788006 0.000000 3.343061 2.121396 4.090568 4.409504 6.006724 8.424742 6.424636 9.117160 3.396999 2.207917 1.108784 2.208036 2.658787 5.763454 4.661395 6.571513 7.968434 7.740582 9.821060 10.150198 4.138526 2.391974 2.752001 0.000000 2.094448 2.618349 2.733567 3.911665 5.251776 7.555477 5.791100 8.152549 3.224580 3.334598 2.220435 1.105942 2.181038 5.084487 4.085479 5.761053 7.069840 6.991643 8.885578 9.161618 4.075645 3.961381 4.120882 2.844408 0.000000 2.759088 4.188493 2.129812 4.736003 6.854968 8.177499 5.879907 9.438582 3.312026 3.034089 2.753254 2.184713 1.113296 5.748423 5.597899 6.928969 8.147351 7.169344 9.558130 10.202405 3.460917 2.649182 4.089649 2.678105 3.100816 0.000000 3.412160 4.048398 2.055573 5.573712 7.373654 9.236851 7.101274 10.209309 4.352298 3.975902 2.944984 2.191016 1.104280 6.730311 6.094699 7.708987 9.003105 8.383562 10.612172 11.102601 4.829582 3.931070 4.934212 2.671827 2.504124 1.803821 0.000000 3.380786 2.206509 5.905688 2.175222 2.173026 5.595935 4.567229 5.502960 2.913169 3.031363 3.073887 3.615281 5.125749 3.277994 1.087749 3.238932 4.629104 5.546183 6.835391 6.747128 3.905323 4.127719 2.765848 4.051315 3.657200 5.437774 5.681113 0.000000 3.726074 0.990108 5.019462 4.272542 4.996138 8.190295 6.681942 8.303925 3.969044 3.302596 2.035776 2.748135 3.950301 5.637247 3.817946 5.964808 7.377356 7.868675 9.501059 9.520855 5.032176 4.126593 3.454739 2.404622 2.504871 4.496765 3.938201 2.858807 0.000000 2.283516 5.008109 0.994321 4.607703 6.508109 7.352368 5.288646 8.652834 3.548971 4.234629 3.948605 2.523451 1.989690 5.280940 5.498216 6.387917 7.420984 6.399990 8.631294 9.299529 3.626189 4.304946 5.299872 4.410923 2.861594 2.461155 2.864521 5.584279 5.205742 0.000000 5.744287 7.975022 7.714270 4.558079 5.273769 2.133323 2.101232 4.440794 5.079747 6.391192 7.540754 7.205015 7.831253 3.291895 5.527006 3.904837 3.478519 1.092180 2.817012 4.111492 4.384757 6.613634 6.569101 8.451288 7.735895 7.602148 8.924560 6.569780 8.773702 6.778597 0.000000 7.831306 9.614465 10.013923 6.213250 5.886479 2.187633 4.212364 3.387607 7.175102 8.457542 9.525073 9.269890 10.134893 4.810303 6.689851 4.561500 3.330263 2.897832 1.086231 2.271666 6.734651 8.882593 8.418291 10.528504 9.606480 10.047615 11.194420 7.773301 10.369979 9.066158 2.741603 0.000000 8.754061 9.795624 11.212107 6.805077 5.501449 3.295651 5.664863 2.167075 8.109181 9.247892 10.120656 10.031749 11.190761 5.581577 6.698564 4.614392 3.216478 4.646961 2.230400 1.088193 8.024759 9.923991 8.995812 11.180165 10.154814 11.280667 12.149603 7.664152 10.455143 10.335997 5.044341 2.783013 0.000000 0.8626384 0.1711741 0.1534720 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= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9277 LenP2D= 30269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.31D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -962.930856880543 -962.903000260662 0.027856619880 -962.810771738785 0.092228521878 -962.996570395931 -0.185798657147 -963.188855174561 -0.192284778630 -963.213373534116 -0.024518359555 -963.220370984688 -0.006997450572 -963.220869215772 -0.000498231084 -963.220954258590 -0.000085042818 -963.220988021820 -0.000033763230 -963.220994168540 -0.000006146720 -963.220853405912 0.000140762629 -963.220853576789 -0.000000170878 -963.220853944238 -0.000000367449 -963.220854177718 -0.000000233480 -963.220854207931 -0.000000030214 -963.220854210027 -0.000000002095 -963.220854210205 -0.000000000178 -963.220854210225 -0.000000000020 -963.220854210240 -0.000000000015 -963.220854210 20 9.608545957977e+02 -5.380460465144e+03 1.891253450810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22464793e+00 1.17180571e+00 -1.53590876e+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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012332175 -0.007638676 0.016693278 -0.025742608 -0.019898139 -0.009082098 0.004574038 0.021500639 0.023868053 0.035024266 -0.002930031 0.003525469 -0.009967937 -0.029584231 0.008662816 0.021480615 0.048974563 -0.013404704 0.010690845 0.005667902 -0.001789579 -0.027483582 -0.028909778 0.007762369 -0.018899796 0.016406009 0.002237553 0.000703831 0.007021554 -0.007310784 0.010752831 0.001638779 -0.005808557 0.014258034 0.012736725 -0.007844277 0.001913984 -0.004408300 -0.008621939 0.020309303 0.020897042 -0.004802221 0.031410813 -0.010843296 0.002431940 -0.018954879 -0.000351606 -0.000460056 0.013231941 -0.024859681 0.007016606 -0.020275913 0.012813884 -0.003649060 -0.027863532 0.013631455 -0.004176319 -0.026622830 -0.007138575 0.001698843 -0.004970862 0.005446679 0.000235901 0.001346706 0.003731913 -0.003118602 -0.001248310 -0.003275533 -0.001281240 0.009449531 0.008485371 -0.003689031 0.004298087 -0.006992488 0.002151124 -0.002932199 0.004319336 -0.000727480 0.007026651 -0.003310031 -0.013440198 0.002840153 -0.000035261 0.000025919 0.008511759 -0.015084230 0.000685229 0.006804680 -0.011915053 0.010396796 0.000287159 -0.006594727 0.001949474 -0.002249975 0.002115049 -0.000565382 -0.005370628 -0.001617263 0.000430157 0.048974563 0.013502932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.262017561461 -963.262045049502 -0.000027488041 -963.262044200698 0.000000848804 -963.262045609467 -0.000001408769 -963.262045632651 -0.000000023184 -963.262045653936 -0.000000021285 -963.262045654975 -0.000000001040 -963.262045655144 -0.000000000169 -963.262045655120 0.000000000024 -963.262045655 9 9.590724338831e+02 -5.318314873652e+03 1.861261142174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796092 -18.793933 -18.765050 -14.087889 -14.070407 -14.030957 -14.001962 -13.991565 -10.017540 -9.996199 -9.994095 -9.980028 -9.979511 -9.977919 -9.964114 -9.963221 -9.949483 -9.942633 -9.938466 -9.931266 -0.984560 -0.967908 -0.958915 -0.946276 -0.931338 -0.889653 -0.831573 -0.818469 -0.746091 -0.722999 -0.719813 -0.687338 -0.641147 -0.620363 -0.597988 -0.592501 -0.565849 -0.563143 -0.534035 -0.520239 -0.502687 -0.491582 -0.473690 -0.468118 -0.460634 -0.444596 -0.440833 -0.429844 -0.419759 -0.411456 -0.406618 -0.398385 -0.386839 -0.380922 -0.377783 -0.370484 -0.361549 -0.354930 -0.339172 -0.328500 -0.309594 -0.287886 -0.279769 -0.271940 -0.265572 -0.257413 -0.246890 -0.225585 -0.223324 -0.221140 -0.215974 -0.195907 -0.080784 -0.045270 -0.025687 0.007928 0.009545 0.027433 0.049794 0.059785 0.067033 0.071669 0.085371 0.089009 0.090448 0.095894 0.102724 0.104150 0.110709 0.114223 0.124547 0.130008 0.133028 0.136975 0.148874 0.160373 0.166146 0.171062 0.176454 0.182752 0.196595 0.204711 0.211932 0.218883 0.226993 0.230712 0.233569 0.238581 0.253663 0.262481 0.265161 0.274507 0.285597 0.286795 0.293910 0.303873 0.306886 0.308917 0.312061 0.323978 0.333649 0.337284 0.343516 0.345510 0.349855 0.360168 0.366937 0.369777 0.378795 0.387707 0.394342 0.401274 0.410365 0.416915 0.421540 0.426831 0.446262 0.452696 0.462219 0.462952 0.489810 0.502316 0.509808 0.520555 0.535460 0.544846 0.560464 0.582131 0.592865 0.595295 0.600787 0.610372 0.629059 0.640769 0.643190 0.662637 0.673929 0.686926 0.712213 0.714687 0.741982 0.747928 0.764660 0.781595 0.797433 0.812075 0.833040 0.841776 0.853021 0.857392 0.873219 0.901682 0.905686 0.910188 0.924522 0.939110 0.945542 0.958810 0.995762 1.005586 1.020643 1.027454 1.041690 1.058922 1.077639 1.090596 1.105323 1.133050 1.141414 1.161219 1.164473 1.173735 1.213030 1.281082 1.299622 1.311763 1.327787 1.350080 1.399556 1.404727 1.469752 1.514045 1.553827 1.633911 1.701497 1.759601 22.335366 22.394386 22.415661 22.442501 22.492660 22.498753 22.540914 22.595034 22.602589 22.623966 22.627374 22.718208 31.425346 31.473057 31.507216 31.559567 31.566899 41.467760 41.490369 41.523366 29.118210 29.117436 29.118807 22.044604 22.043769 22.046020 22.046875 22.046856 15.960491 15.956552 15.959892 15.952849 15.954185 15.957845 15.954449 15.958984 15.951996 15.955805 15.955199 15.955466 2.152469 1.933406 2.423397 2.016494 2.531558 1.920416 2.046444 2.138125 1.733174 1.803711 1.704171 1.863095 1.742706 1.764412 1.687779 1.704254 1.591372 1.599080 1.563100 1.589662 1.448575 1.591374 1.345819 1.442123 1.425972 1.528013 1.479902 1.417809 1.566471 1.426502 1.370365 1.324948 1.581448 1.456199 1.520593 1.449150 1.505051 1.447425 1.327828 2.140812 2.135503 2.128609 1.643188 1.668090 1.862884 2.269659 2.219129 1.697566 2.126672 1.976791 1.970037 1.476592 1.735765 1.917686 1.918359 1.565378 1.708443 2.076132 1.661440 1.695594 1.543944 1.510316 1.431554 2.084600 1.501843 1.848426 1.571517 1.848779 1.552636 1.764571 1.704577 1.691120 1.559127 1.477116 1.746922 2.166394 1.461967 1.586244 1.564485 1.584875 1.779156 1.721260 1.616604 1.670186 1.524041 2.089625 1.989265 1.704744 1.549861 1.882041 1.570147 1.620845 1.289572 1.988690 1.434104 1.878064 1.711195 1.806136 1.975873 1.818616 1.878309 1.951782 2.043925 1.635327 2.002076 2.076171 1.763595 2.112742 1.561303 2.571701 2.220945 1.719343 2.698456 2.078757 1.744791 1.777456 2.264861 1.930894 2.836923 1.860308 1.939730 2.293326 2.662936 1.828476 2.872088 2.709707 2.448595 2.343562 2.386920 2.484494 2.023127 2.429897 2.473141 2.098555 2.118501 2.293633 2.319296 1.927317 2.159281 2.416084 2.559134 2.610685 2.520258 2.631633 2.601075 2.803494 2.842682 2.667723 2.753142 3.036522 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13244 0.85930 0.94808 0.91855 1.01773 1.27882 1.09991 0.24718 0.43664 0.34101 1.13234 0.85947 0.94310 0.92264 1.17976 0.96995 1.29007 0.42612 0.24292 0.49322 1.13236 0.85948 0.94827 0.90351 1.09322 1.27663 1.06647 0.31948 0.48279 0.35069 1.15922 0.83093 0.83376 0.69836 0.97807 0.98850 1.12182 0.08474 0.05225 0.41440 1.15988 0.83017 0.89530 0.78512 0.92930 1.09142 0.86795 -0.03278 0.23871 0.26993 1.15929 0.83094 0.84212 0.69936 1.00470 0.99648 1.07236 0.11118 0.10074 0.39917 1.15968 0.83041 0.88333 0.71965 1.03173 1.03380 0.88521 0.09025 0.11313 0.27884 1.15984 0.83023 0.89290 0.77399 0.89016 1.12627 0.88342 -0.06006 0.28271 0.27455 1.17448 0.81406 0.75186 0.56975 0.80441 0.94914 0.76798 0.00103 0.17400 0.05664 1.17425 0.81415 0.72694 0.65204 0.86731 0.92022 0.89876 0.11517 0.19374 0.15563 1.17446 0.81410 0.74459 0.56376 0.92125 0.72269 0.89808 0.18936 0.00642 0.09103 1.17448 0.81398 0.75009 0.54072 0.74322 0.88861 0.91068 0.00191 0.14808 0.12633 1.17440 0.81424 0.74460 0.60158 0.93257 0.87901 0.77871 0.15938 0.14308 0.09029 1.17421 0.81411 0.76124 0.28222 0.84838 0.89262 0.87011 -0.00532 0.04229 0.21773 1.17444 0.81409 0.78485 0.46048 0.93296 0.82536 0.80276 0.10369 0.12641 0.20406 1.17424 0.81396 0.75571 0.40810 0.91662 0.86250 0.84763 -0.03175 0.09331 0.21421 1.17441 0.81392 0.77535 0.32020 0.93930 0.75981 0.85736 -0.04742 0.02977 0.19857 1.17435 0.81438 0.77418 0.42235 0.84524 0.92148 0.81650 0.13456 0.12065 0.19602 1.17431 0.81431 0.75718 0.42634 0.77712 0.96663 0.87213 0.01596 0.10588 0.25993 1.17442 0.81419 0.76792 0.49903 0.93092 0.86165 0.79588 0.14811 0.09840 0.23401 0.51324 0.21604 0.51114 0.24476 0.50619 0.21149 0.51503 0.25366 0.51301 0.22651 0.51373 0.29748 0.51450 0.27005 0.50302 0.16960 0.48551 0.16219 0.47872 0.16097 0.51268 0.23425 0.50930 0.23118 0.51304 0.22733 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 O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.279662 -0.459596 -0.432911 -0.162048 -0.034986 -0.216334 -0.026041 -0.054025 -0.063356 -0.518203 -0.125752 -0.098094 -0.317862 0.102406 -0.229097 -0.054535 0.178731 -0.219697 -0.169790 -0.324526 0.270715 0.244096 0.282327 0.231317 0.260472 0.188797 0.215451 0.327385 0.352295 0.360309 0.253073 0.259512 0.259629 0.00000 1.49082371e+00 1.36324113e+00 -1.02035464e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7893 3.4650 -2.5935 5.7525 -99.4562 -119.8834 -119.9836 -30.3947 -16.7309 -4.1747 13.6515 -6.7756 -6.8759 -30.3947 -16.7309 -4.1747 -48.5526 20.6958 13.6180 7.8934 -3.8371 -43.7364 -22.5565 0.2528 14.3752 -30.3583 -6731.0995 -1095.5441 -590.1337 -590.9517 -323.1434 -195.1145 -150.4707 118.6993 -164.9217 -1370.0503 -1470.7147 -303.3609 -146.0791 22.5081 -2.2493 0 -963.2620457 8.609E-9 1.087E-4 10.1495625,-5.0375251,-5.1120374,-22.5977178,-12.4390507,-3.1037622 C01 [X(C12H13N5O3)] 1.4908237 1.3632411 -1.0203546 @ -0.000122868 0.000013630 0.000081695 0.000076076 -0.000015105 -0.000019381 -0.000147526 0.000010642 -0.000099867 0.000089905 0.000061052 0.000015611 -0.000016824 0.000027913 0.000023668 -0.000215875 0.000367045 0.000110204 0.000080710 -0.000010630 -0.000018770 0.000272278 0.000307283 -0.000095428 0.000004495 -0.000111514 -0.000065212 -0.000057553 -0.000027192 0.000095612 -0.000007064 0.000046832 0.000103866 0.000076087 -0.000115174 -0.000185826 0.000016520 0.000065929 0.000104434 -0.000182107 -0.000046393 0.000085761 -0.000065463 0.000034640 -0.000059766 0.000143581 0.000074863 -0.000016737 -0.000223613 -0.000571110 0.000000680 -0.000088165 -0.000043876 -0.000005515 0.000242228 -0.000012574 -0.000127439 -0.000015982 -0.000105828 0.000085283 0.000026940 0.000026537 0.000006105 0.000014369 -0.000011756 -0.000020133 0.000030868 0.000018537 -0.000032310 -0.000018830 -0.000030818 -0.000031765 -0.000005545 0.000064524 0.000011251 0.000008789 -0.000025030 0.000005476 -0.000031905 -0.000002856 -0.000020180 0.000026329 -0.000005562 0.000026841 -0.000072241 0.000044825 0.000016206 0.000137898 -0.000052848 0.000039523 0.000029324 0.000014801 -0.000007014 -0.000020811 -0.000004599 -0.000008596 0.000015975 0.000013812 0.000001723 262.16009999999983 AuxInfo=1/0/N:20,19,10,13,18,15,11,12,9,16,17,14,8,5,7,6,4,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOONN2NN2N2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s9;s2s10;s1s11;s3s12;s4s7;s4s5;s5s14;s6s8s16;s6s7;s6;s8s19;s9;s10;s10;s11;s12;s13;s13;s15;s2;s3;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000105116 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H13N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.16009999999983 0 1 AuxInfo=1/0/N:20,19,10,13,18,15,11,12,9,16,17,14,8,5,7,6,4,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOONN2NN2N2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s9;s2s10;s1s11;s3s12;s4s7;s4s5;s5s14;s6s8s16;s6s7;s6;s8s19;s9;s10;s10;s11;s12;s13;s13;s15;s2;s3;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23348.inp" -scrdir="/scratch/" chk=000105116-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 000105116 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000576 0.000133 0.090320 0.027212 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.627268e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.7193050674 226 532 226 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.16009999999983 AuxInfo=1/0/N:20,19,10,13,18,15,11,12,9,16,17,14,8,5,7,6,4,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOONN2NN2N2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s9;s2s10;s1s11;s3s12;s4s7;s4s5;s5s14;s6s8s16;s6s7;s6;s8s19;s9;s10;s10;s11;s12;s13;s13;s15;s2;s3;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.232283 0.000000 2.795006 4.957711 0.000000 2.422168 3.454810 5.209269 0.000000 4.366883 4.354405 7.095109 2.296222 0.000000 5.840737 7.431773 8.244902 4.056845 3.798691 0.000000 3.828932 5.874437 6.147503 2.477619 3.655089 2.392432 0.000000 6.868694 7.651345 9.458632 4.816595 3.335965 2.309601 4.236479 0.000000 1.484078 3.165025 4.056354 1.465838 3.719902 5.127962 3.037347 6.205114 0.000000 2.417851 2.426037 4.413586 2.543781 4.454143 6.389823 4.376630 7.267803 1.548917 0.000000 2.435561 1.473491 3.851155 3.364367 4.960059 7.401120 5.477998 8.054765 2.463937 1.542440 0.000000 1.493558 2.516811 2.463783 3.458547 5.187974 7.224755 5.242099 8.048912 2.443247 2.429281 1.545709 0.000000 2.441215 3.830985 1.459167 4.684708 6.618861 8.212499 6.041675 9.301781 3.411581 3.300091 2.583233 1.540083 0.000000 3.388351 4.842556 6.043809 1.404310 2.322932 2.665958 1.372646 3.753302 2.532786 3.782161 4.735701 4.665440 5.755983 0.000000 3.259094 3.097832 5.988951 1.403782 1.349019 4.509900 3.579999 4.559409 2.599641 3.179973 3.611911 3.927498 5.372441 2.243638 0.000000 4.412610 5.241946 7.119820 2.253002 1.403329 2.422124 2.512022 2.567459 3.670537 4.726120 5.509720 5.547327 6.813003 1.422240 2.177915 0.000000 5.632790 6.668239 8.233258 3.589634 2.591674 1.459826 2.919132 1.347576 4.923892 6.053786 6.910226 6.869073 8.062256 2.428607 3.590891 1.427857 0.000000 5.077980 7.074473 7.308778 3.622933 4.182156 1.396742 1.330795 3.633548 4.355950 5.675233 6.777037 6.517353 7.315860 2.281406 4.485560 2.813838 2.515631 0.000000 7.210043 8.762275 9.548479 5.436514 4.872791 1.405718 3.736313 2.323593 6.533537 7.783428 8.791798 8.601414 9.584310 4.059197 5.763660 3.598211 2.288383 2.546040 0.000000 7.701315 8.835717 10.173317 5.757477 4.616938 2.234032 4.584039 1.401858 7.037465 8.197767 9.093906 8.995624 10.133244 4.506508 5.743359 3.609318 2.187001 3.610621 1.396478 0.000000 2.091680 4.224135 4.253526 2.052209 4.317668 4.851292 2.526948 6.299827 1.102796 2.228746 3.359172 3.209894 3.799337 2.557033 3.405859 3.915930 4.962503 3.841531 6.233605 6.937270 0.000000 2.960582 3.337909 4.414201 3.383706 5.429317 6.925609 4.751052 8.037345 2.176614 1.102845 2.178831 2.914018 3.272546 4.440688 4.208149 5.535282 6.777793 6.045604 8.310221 8.858612 2.378208 0.000000 3.325052 2.485985 5.493352 2.649817 4.145519 6.338030 4.577888 6.992485 2.219664 1.100584 2.191759 3.364006 4.350941 3.829882 2.969386 4.549698 5.866386 5.784270 7.686190 7.983100 2.863590 1.788006 0.000000 3.343061 2.121396 4.090567 4.409503 6.006724 8.424742 6.424636 9.117160 3.396999 2.207918 1.108783 2.208036 2.658787 5.763454 4.661395 6.571513 7.968434 7.740582 9.821060 10.150198 4.138526 2.391974 2.752001 0.000000 2.094448 2.618350 2.733566 3.911665 5.251776 7.555477 5.791099 8.152548 3.224580 3.334599 2.220435 1.105942 2.181038 5.084487 4.085480 5.761054 7.069840 6.991643 8.885578 9.161618 4.075645 3.961381 4.120882 2.844408 0.000000 2.759088 4.188493 2.129812 4.736003 6.854968 8.177499 5.879907 9.438581 3.312026 3.034089 2.753254 2.184712 1.113296 5.748422 5.597899 6.928969 8.147351 7.169343 9.558129 10.202405 3.460917 2.649182 4.089649 2.678105 3.100816 0.000000 3.412160 4.048398 2.055572 5.573712 7.373653 9.236851 7.101273 10.209308 4.352299 3.975902 2.944984 2.191016 1.104280 6.730311 6.094699 7.708987 9.003105 8.383562 10.612171 11.102601 4.829582 3.931070 4.934211 2.671827 2.504124 1.803821 0.000000 3.380786 2.206509 5.905688 2.175223 2.173026 5.595935 4.567228 5.502959 2.913170 3.031363 3.073887 3.615281 5.125749 3.277994 1.087749 3.238932 4.629105 5.546184 6.835391 6.747128 3.905323 4.127719 2.765848 4.051315 3.657200 5.437774 5.681113 0.000000 3.726075 0.990109 5.019461 4.272542 4.996138 8.190295 6.681942 8.303925 3.969044 3.302596 2.035776 2.748135 3.950301 5.637247 3.817946 5.964808 7.377356 7.868674 9.501059 9.520855 5.032176 4.126593 3.454739 2.404622 2.504872 4.496765 3.938201 2.858807 0.000000 2.283517 5.008109 0.994320 4.607704 6.508110 7.352369 5.288646 8.652834 3.548972 4.234629 3.948606 2.523452 1.989690 5.280941 5.498216 6.387918 7.420985 6.399990 8.631295 9.299529 3.626189 4.304947 5.299872 4.410923 2.861594 2.461155 2.864521 5.584280 5.205742 0.000000 5.744286 7.975021 7.714269 4.558078 5.273768 2.133323 2.101231 4.440793 5.079746 6.391191 7.540754 7.205014 7.831252 3.291895 5.527005 3.904837 3.478518 1.092179 2.817012 4.111491 4.384757 6.613633 6.569101 8.451287 7.735894 7.602147 8.924560 6.569779 8.773701 6.778598 0.000000 7.831305 9.614465 10.013923 6.213249 5.886478 2.187633 4.212364 3.387607 7.175101 8.457541 9.525073 9.269890 10.134892 4.810303 6.689850 4.561499 3.330262 2.897831 1.086231 2.271666 6.734651 8.882593 8.418291 10.528504 9.606479 10.047615 11.194419 7.773301 10.369979 9.066158 2.741602 0.000000 8.754060 9.795624 11.212107 6.805076 5.501448 3.295651 5.664862 2.167075 8.109180 9.247891 10.120656 10.031748 11.190761 5.581576 6.698564 4.614391 3.216477 4.646961 2.230400 1.088193 8.024759 9.923990 8.995812 11.180164 10.154814 11.280666 12.149603 7.664151 10.455143 10.335997 5.044341 2.783013 0.000000 C12H13N5O3 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 0 262.16009999999983 AuxInfo=1/0/N:20,19,10,13,18,15,11,12,9,16,17,14,8,5,7,6,4,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33OOONN2NN2N2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s9;s2s10;s1s11;s3s12;s4s7;s4s5;s5s14;s6s8s16;s6s7;s6;s8s19;s9;s10;s10;s11;s12;s13;s13;s15;s2;s3;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8626385 0.1711741 0.1534720 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= 10731 NPrTT= 55737 LenC2= 9277 LenP2D= 30269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.31D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -963.000073357682 -963.077002789784 -0.076929432103 -963.196019109235 -0.119016319451 -962.680300969172 0.515718140063 -963.207070714514 -0.526769745342 -963.260812584826 -0.053741870312 -963.261706364488 -0.000893779662 -963.261860115234 -0.000153750745 -963.261865439685 -0.000005324451 -963.261868196841 -0.000002757156 -963.262046332692 -0.000178135851 -963.262046775614 -0.000000442922 -963.262046637182 0.000000138432 -963.262046899865 -0.000000262683 -963.262046909531 -0.000000009667 -963.262046909843 -0.000000000312 -963.262046909972 -0.000000000129 -963.262046909965 0.000000000007 -963.262046910 18 9.590725043209e+02 -5.318315163289e+03 1.861261306991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858085. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.23D+02 1.36D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.89D+02 2.00D+00. 99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.28D+00 1.10D-01. 99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 9.65D-04 2.43D-03. 86 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.43D-07 3.91D-05. 13 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.51D-11 5.11D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.93D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 497 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.566 14.984 157.031 9.536 -16.975 104.578 460.396 26.911 339.320 30.246 -60.976 186.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2362.100S Fri Aug 4 17:44:05 2017 -18.79607 -18.79393 -18.76506 -14.08788 -14.07041 -14.03096 -14.00196 -13.99156 -10.01754 -9.99620 -9.99409 -9.98002 -9.97950 -9.97792 -9.96411 -9.96322 -9.94948 -9.94263 -9.93848 -9.93126 -0.98456 -0.96791 -0.95891 -0.94628 -0.93134 -0.88965 -0.83157 -0.81847 -0.74610 -0.72300 -0.71981 -0.68734 -0.64115 -0.62036 -0.59799 -0.59250 -0.56585 -0.56314 -0.53403 -0.52024 -0.50269 -0.49158 -0.47370 -0.46812 -0.46063 -0.44460 -0.44083 -0.42984 -0.41976 -0.41146 -0.40662 -0.39839 -0.38684 -0.38092 -0.37778 -0.37049 -0.36155 -0.35493 -0.33917 -0.32850 -0.30959 -0.28788 -0.27977 -0.27194 -0.26557 -0.25740 -0.24689 -0.22558 -0.22333 -0.22114 -0.21597 -0.19591 -0.08078 -0.04527 -0.02569 0.00793 0.00955 0.02744 0.04977 0.05980 0.06704 0.07168 0.08536 0.08901 0.09044 0.09590 0.10273 0.10415 0.11070 0.11422 0.12455 0.13001 0.13303 0.13698 0.14888 0.16037 0.16617 0.17106 0.17645 0.18275 0.19660 0.20472 0.21190 0.21889 0.22699 0.23070 0.23356 0.23859 0.25368 0.26249 0.26516 0.27448 0.28562 0.28682 0.29391 0.30387 0.30691 0.30892 0.31206 0.32400 0.33368 0.33728 0.34352 0.34549 0.34986 0.36019 0.36692 0.36978 0.37879 0.38772 0.39434 0.40126 0.41034 0.41693 0.42160 0.42686 0.44631 0.45270 0.46223 0.46297 0.48992 0.50232 0.50982 0.52058 0.53547 0.54485 0.56047 0.58214 0.59287 0.59530 0.60080 0.61034 0.62906 0.64078 0.64320 0.66266 0.67394 0.68694 0.71218 0.71471 0.74197 0.74793 0.76466 0.78158 0.79744 0.81208 0.83305 0.84179 0.85301 0.85740 0.87322 0.90167 0.90568 0.91017 0.92453 0.93910 0.94553 0.95880 0.99575 1.00558 1.02064 1.02744 1.04171 1.05892 1.07763 1.09065 1.10533 1.13306 1.14139 1.16121 1.16448 1.17372 1.21300 1.28109 1.29965 1.31175 1.32778 1.35008 1.39956 1.40473 1.46971 1.51401 1.55382 1.63392 1.70153 1.75961 22.33537 22.39439 22.41566 22.44250 22.49266 22.49875 22.54091 22.59504 22.60259 22.62396 22.62737 22.71821 31.42535 31.47306 31.50721 31.55957 31.56690 41.46777 41.49039 41.52337 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 O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.279705 -0.459698 -0.432913 -0.161959 -0.034967 -0.216368 -0.026068 -0.054095 -0.063296 -0.518524 -0.125506 -0.097979 -0.317835 0.102547 -0.229168 -0.054545 0.178876 -0.219802 -0.169867 -0.324515 0.270675 0.244196 0.282365 0.231306 0.260383 0.188795 0.215446 0.327383 0.352281 0.360309 0.253070 0.259546 0.259633 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 O N N N N N C C C C C C C C C C C C -0.279705 -0.107417 -0.072604 -0.161959 -0.034967 -0.216368 -0.026068 -0.054095 0.207379 0.008036 0.105800 0.162404 0.086406 0.102547 0.098214 -0.054545 0.178876 0.033268 0.089680 -0.064882 0.00000 1.51213648e+00 -8.66832945e-01 1.44372225e+00 2.66565609e+02 1.49836956e+01 1.57031021e+02 9.53602123e+00 -1.69746597e+01 1.04578398e+02 -5.8290 -0.0006 -0.0005 -0.0004 5.9711 9.8782 33.0692 38.5093 61.6626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0579 38.0741 61.4684 96.1502 101.1369 131.3241 143.3784 163.5565 189.3872 231.0209 258.6037 305.2426 308.7399 314.6189 333.3715 345.4767 420.9248 437.0640 465.9419 499.5737 510.4696 544.6906 559.1456 614.8093 621.6242 634.5382 657.5657 686.2638 694.9196 715.7547 716.3679 747.3982 769.4755 798.7288 814.0304 843.1263 850.9593 871.8653 877.4182 878.0663 906.5764 941.0111 955.9587 979.1491 1001.2112 1007.6690 1025.0016 1055.0399 1057.9283 1064.1184 1077.8093 1126.9038 1146.0364 1161.9880 1168.0040 1179.0487 1192.0120 1222.2901 1246.8069 1266.3141 1271.1434 1272.8935 1289.8720 1304.4250 1309.5668 1315.9541 1335.3092 1338.5199 1361.5237 1366.1812 1377.1412 1386.4238 1420.6163 1441.4003 1451.2528 1457.2449 1462.6129 1488.1329 1502.0145 1631.6620 2936.0046 2991.5351 3029.0691 3041.2530 3063.2560 3063.8817 3115.6123 3178.2894 3224.1012 3229.6910 3253.9999 3518.3921 3572.1986 6.3292 6.4006 5.5356 4.5574 4.9900 5.1194 4.6101 6.0428 5.9481 4.6220 4.9147 1.9026 2.5991 2.5061 4.3830 4.0328 5.3144 2.9192 7.2133 1.1482 3.2194 5.6772 4.7770 3.3412 6.2724 4.9711 5.3794 6.2279 5.9232 4.6499 1.4684 4.2064 9.7792 4.8575 4.9188 3.0043 1.4403 1.3764 2.3746 2.1729 4.1547 3.4449 2.9976 4.4335 2.5312 3.6605 3.7546 2.7112 1.9791 2.0002 2.7215 2.4326 2.4768 1.2755 1.4478 1.1906 3.1079 1.8245 1.3918 1.8973 1.9500 1.3400 2.8824 6.3791 1.4127 1.3835 1.3118 1.9485 2.3814 1.4622 4.9695 1.2695 1.4194 4.2209 1.1131 4.3381 1.0941 4.4494 9.1147 11.3059 1.0686 1.0855 1.0859 1.0652 1.0940 1.0872 1.1028 1.0933 1.0920 1.1010 1.1069 1.0652 1.0663 0.0038 0.0055 0.0123 0.0248 0.0301 0.0520 0.0558 0.0952 0.1257 0.1453 0.1936 0.1044 0.1460 0.1462 0.2870 0.2836 0.5548 0.3286 0.9227 0.1688 0.4943 0.9924 0.8799 0.7441 1.4280 1.1793 1.3705 1.7281 1.6853 1.4035 0.4440 1.3844 3.4115 1.8259 1.9204 1.2583 0.6145 0.6165 1.0771 0.9871 2.0119 1.7973 1.6140 2.5043 1.4950 2.1899 2.3242 1.7780 1.3051 1.3344 1.8627 1.8201 1.9166 1.0147 1.1637 0.9751 2.6018 1.6060 1.2747 1.7926 1.8565 1.2792 2.8255 6.3951 1.4274 1.4116 1.3781 2.0569 2.6009 1.6079 5.5529 1.4378 1.6878 5.1669 1.3813 5.4277 1.3791 5.8055 12.1154 17.7344 5.4275 5.7234 5.8703 5.8050 6.0484 6.0133 6.3073 6.5068 6.6879 6.7667 6.9052 7.7688 8.0169 3.0175 0.1116 0.6282 5.4161 5.1035 0.7109 2.2810 3.2752 4.4574 1.4188 1.2182 58.6060 59.8960 46.5827 3.5044 23.3025 6.3940 22.8556 1.2979 161.4067 0.4183 2.2611 3.6995 0.3791 2.1111 31.4191 27.7770 16.0216 3.3447 14.5223 41.9123 32.5438 0.4488 22.1355 5.4573 21.7593 30.6675 7.5242 7.2324 16.4718 180.7872 47.6352 10.5134 102.5721 30.0485 50.2055 46.1798 84.8384 3.0283 22.5327 21.7382 8.2836 9.2718 18.1716 50.0108 19.7506 87.9750 116.9423 8.2152 6.5165 75.4395 14.0782 26.0063 221.4235 16.0214 20.8342 6.0896 12.8380 39.5038 4.1712 0.6665 34.1084 10.6504 61.2404 16.9575 0.3000 7.8701 0.8454 19.1350 85.2301 58.6491 49.3339 18.2141 11.6686 43.8792 13.0440 7.6627 1.7306 5.8280 51.3786 1.6821 14.4799 10.4673 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 -0.06 0.02 -0.01 0.01 0.17 0.17 0.16 -0.16 0.00 -0.08 -0.08 0.05 -0.10 -0.20 -0.06 0.06 0.09 -0.07 0.02 0.10 0.01 0.01 -0.08 -0.02 -0.08 -0.02 -0.07 -0.09 0.05 -0.04 -0.03 0.11 0.01 0.04 0.04 0.08 0.09 -0.05 -0.02 -0.04 -0.02 0.04 -0.12 -0.18 0.01 -0.05 -0.10 -0.01 0.00 -0.04 -0.08 0.06 0.16 -0.07 0.10 0.14 -0.03 0.07 0.03 -0.05 -0.09 -0.05 -0.08 -0.11 0.04 -0.11 -0.12 0.07 -0.05 -0.05 0.16 -0.03 0.12 0.07 0.09 -0.02 -0.09 0.06 0.18 -0.01 0.06 -0.15 -0.22 0.05 0.07 0.26 0.20 0.07 -0.17 -0.12 0.11 0.25 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