Gaussian 09 GINC-KIMIK2069 CBGUSER 000238047 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:16,15,12,11,21,19,20,17,18,10,9,8,13,7,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OONN2C3C3C3C3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;;s5s7;s6;s7s9;s1;s2;s4s7;s3;s11;s12;s14;s14;s17;s18;s19s20;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27876.inp" -scrdir="/scratch/" chk=000238047.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238047 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 5 5 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 5 11 6 12 4 14 36 13 6 8 9 8 10 13 22 10 23 24 15 25 26 16 27 28 29 17 18 30 31 32 33 34 35 19 37 20 38 21 39 21 40 41 1.3718 1.4661 1.3718 1.465 1.3589 1.4251 1.023 1.3103 1.4368 1.3864 1.3888 1.4159 1.3955 1.4744 1.0889 1.407 1.0856 1.0878 1.5162 1.1033 1.1033 1.5164 1.1031 1.1031 1.0992 1.4117 1.4091 1.0949 1.0994 1.0994 1.0948 1.0995 1.0995 1.3955 1.0856 1.3935 1.0894 1.3978 1.0899 1.4001 1.09 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 14 3 1 1 6 2 2 5 8 8 10 5 5 7 6 6 10 7 7 9 1 1 1 15 15 25 2 2 2 16 16 27 4 4 7 3 3 17 11 11 11 30 30 31 12 12 12 33 33 34 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 12 12 6 6 6 14 36 4 4 36 36 3 3 1 1 8 8 1 1 6 6 2 2 5 5 10 10 13 13 8 8 13 13 8 8 10 10 6 6 23 23 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 18 18 3 3 17 17 14 14 37 37 14 14 38 38 17 17 39 39 18 18 40 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 11 11 11 6 6 12 12 12 4 4 14 14 14 14 13 13 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 8 15 25 26 5 9 16 27 28 13 13 17 18 17 18 7 29 2 9 2 9 7 22 7 22 10 23 10 23 5 22 5 22 9 24 9 24 4 29 4 29 7 24 7 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 179.7815 -0.2643 -179.8751 -60.0863 60.3423 -179.9199 0.1069 179.9371 -60.3317 60.2041 -179.3138 -0.3894 179.941 -0.1587 0.9744 -179.1252 -179.7889 0.3213 -0.0161 179.9592 -179.9736 0.0017 -179.9648 0.1171 -0.0134 -179.9315 179.9612 -0.0509 -0.0105 179.9774 0.0342 179.9545 179.891 -0.1887 -0.0436 -179.9564 -179.9042 0.183 5.135 -174.9642 -175.0065 4.8943 0.0317 179.9463 -179.9565 -0.0419 -179.9344 -59.0115 59.1387 63.3755 -175.7015 -57.5513 -63.254 57.6689 175.8192 179.9789 -59.046 59.0011 63.2723 -175.7525 -57.7054 -63.3074 57.6678 175.7149 179.8624 -0.1073 -0.0401 179.9902 -179.8612 0.1869 0.0357 -179.9161 0.0181 -179.9858 179.9881 -0.0157 -0.0093 -179.9921 179.9422 -0.0406 0.0079 179.9955 -179.9882 -0.0006 -0.0124 180.0 179.9703 -0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11167 LenP2D= 34682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.05D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00549 0.00550 0.00760 0.00826 0.00833 0.01194 0.01515 0.01718 0.01776 0.01779 0.01830 0.01837 0.01957 0.01974 0.01989 0.02036 0.02042 0.02057 0.02065 0.02068 0.02070 0.02097 0.02101 0.02105 0.02120 0.02133 0.02139 0.02144 0.02156 0.02859 0.05462 0.05472 0.05558 0.05732 0.05741 0.05763 0.05767 0.05775 0.10939 0.10992 0.13463 0.13466 0.14701 0.15803 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16035 0.16102 0.16462 0.21731 0.21953 0.22000 0.22002 0.22113 0.22397 0.22662 0.23284 0.23455 0.24464 0.24670 0.24924 0.25000 0.25014 0.25037 0.27090 0.30329 0.30726 0.31489 0.33103 0.33316 0.33329 0.33338 0.33365 0.33733 0.33741 0.33750 0.33800 0.34077 0.34255 0.34315 0.34813 0.34835 0.34891 0.35024 0.35082 0.35236 0.35247 0.35383 0.35572 0.36281 0.39291 0.40691 0.40966 0.41198 0.41607 0.43513 0.43867 0.44495 0.45428 0.45699 0.46077 0.46444 0.47076 0.48562 0.50538 0.51193 0.56321 0.67639 RFO step: Lambda=-1.47874133D-08. 1 2 0.00052727 0.00000015 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.64259 2.79039 2.63993 2.79004 2.59484 2.66049 1.94706 2.49781 2.71778 2.65465 2.66884 2.69707 2.67598 2.76401 2.06540 2.66920 2.06671 2.07219 2.88403 2.09684 2.09686 2.88416 2.09723 2.09725 2.09690 2.68795 2.68613 2.08880 2.08479 2.08480 2.08883 2.08458 2.08459 2.66411 2.07491 2.66354 2.06463 2.67386 2.07109 2.67581 2.07167 2.06916 2.04740 2.05104 2.11893 2.09992 2.06434 2.06007 2.01421 2.17744 2.09154 2.02119 2.18126 2.08073 2.07425 2.12187 2.08707 2.10966 2.11831 2.05522 2.10316 2.09828 2.08174 2.10704 2.09070 2.08545 1.86093 1.90969 1.90960 1.94471 1.94456 1.89392 1.86052 1.91008 1.90992 1.94357 1.94346 1.89584 2.12933 2.12180 2.03205 2.07226 2.12134 2.08958 1.92134 1.93029 1.93046 1.89565 1.89560 1.88960 1.92198 1.92983 1.92999 1.89592 1.89585 1.88937 2.09446 2.09389 2.09483 2.08545 2.07497 2.12276 2.10469 2.08274 2.09576 2.11398 2.07899 2.09022 2.07820 2.10175 2.10323 -3.14071 0.00101 3.14044 -1.03744 1.03536 -3.13943 0.00189 3.13960 -1.03967 1.03590 3.14017 -0.00091 3.14076 -0.00092 -0.00133 3.14018 3.14134 -0.00069 -0.00066 3.14119 3.14082 -0.00052 -3.14141 0.00046 0.00031 -3.14100 -3.14091 0.00076 0.00040 -3.14111 0.00002 3.14135 -3.14158 -0.00026 -0.00015 3.14133 3.14145 -0.00025 -0.00288 3.13912 3.13870 -0.00248 -0.00006 -3.14154 3.14145 -0.00003 -3.14126 -1.04634 1.04695 1.05922 -3.12904 -1.03575 -1.05875 1.03617 3.12946 -3.14123 -1.04584 1.04656 1.05967 -3.12812 -1.03572 -1.05920 1.03619 3.12858 3.14157 -0.00001 0.00006 -3.14153 -3.14153 0.00010 -0.00002 -3.14157 -0.00006 -3.14150 3.14152 0.00009 -0.00002 3.14158 3.14153 -0.00005 0.00002 -3.14158 3.14146 -0.00015 0.00002 -3.14156 -3.14159 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00007 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00009 0.00006 -0.00002 -0.00001 -0.00004 0.00005 0.00006 0.00003 0.00004 0.00001 0.00001 0.00009 -0.00034 -0.00037 -0.00043 -0.00046 -0.00055 0.00014 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00005 0.00002 0.00004 0.00001 0.00041 -0.00025 0.00043 -0.00023 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00007 -0.00010 -0.00004 -0.00007 0.00004 0.00006 0.00001 0.00003 0.00004 0.00001 0.00006 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 2.64257 2.79041 2.63992 2.79006 2.59480 2.66048 1.94708 2.49777 2.71779 2.65467 2.66885 2.69706 2.67596 2.76401 2.06540 2.66920 2.06672 2.07219 2.88403 2.09685 2.09687 2.88416 2.09724 2.09726 2.09692 2.68794 2.68612 2.08880 2.08479 2.08480 2.08883 2.08458 2.08459 2.66410 2.07491 2.66355 2.06463 2.67387 2.07109 2.67580 2.07167 2.06916 2.04744 2.05108 2.11893 2.09992 2.06433 2.06000 2.01419 2.17747 2.09152 2.02118 2.18129 2.08072 2.07425 2.12185 2.08708 2.10967 2.11831 2.05520 2.10319 2.09829 2.08171 2.10702 2.09075 2.08542 1.86095 1.90968 1.90960 1.94471 1.94457 1.89389 1.86055 1.91007 1.90992 1.94357 1.94347 1.89582 2.12934 2.12181 2.03203 2.07226 2.12133 2.08960 1.92131 1.93029 1.93045 1.89567 1.89561 1.88961 1.92195 1.92982 1.92999 1.89594 1.89586 1.88938 2.09446 2.09390 2.09483 2.08544 2.07498 2.12276 2.10468 2.08275 2.09576 2.11398 2.07899 2.09022 2.07821 2.10174 2.10323 -3.14062 0.00108 3.14042 -1.03745 1.03532 -3.13938 0.00195 3.13963 -1.03962 1.03591 3.14018 -0.00082 3.14041 -0.00129 -0.00176 3.13972 3.14079 -0.00055 -0.00066 3.14117 3.14084 -0.00052 -3.14138 0.00047 0.00032 -3.14101 -3.14092 0.00075 0.00041 -3.14111 -0.00001 3.14133 3.14158 -0.00026 -0.00010 3.14135 3.14149 -0.00024 -0.00247 3.13888 3.13912 -0.00271 -0.00010 -3.14155 3.14142 -0.00004 -3.14131 -1.04638 1.04691 1.05917 -3.12909 -1.03580 -1.05878 1.03615 3.12944 -3.14125 -1.04586 1.04654 1.05964 -3.12815 -1.03575 -1.05920 1.03619 3.12859 3.14150 -0.00011 0.00002 3.14159 -3.14148 0.00017 0.00000 -3.14154 -0.00003 -3.14149 3.14159 0.00012 0.00000 3.14158 3.14153 -0.00007 0.00002 3.14159 3.14148 -0.00013 0.00000 -3.14158 -3.14159 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.002913 0.000527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.599728e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 5 5 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 5 11 6 12 4 14 36 13 6 8 9 8 10 13 22 10 23 24 15 25 26 16 27 28 29 17 18 30 31 32 33 34 35 19 37 20 38 21 39 21 40 41 1.3984 1.4766 1.397 1.4764 1.3731 1.4079 1.0303 1.3218 1.4382 1.4048 1.4123 1.4272 1.4161 1.4627 1.093 1.4125 1.0937 1.0966 1.5262 1.1096 1.1096 1.5262 1.1098 1.1098 1.1096 1.4224 1.4214 1.1053 1.1032 1.1032 1.1054 1.1031 1.1031 1.4098 1.098 1.4095 1.0926 1.4149 1.096 1.416 1.0963 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 4 4 14 3 1 1 6 2 2 5 8 8 10 5 5 7 6 6 10 7 7 9 1 1 1 15 15 25 2 2 2 16 16 27 4 4 7 3 3 17 11 11 11 30 30 31 12 12 12 33 33 34 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 12 14 36 36 13 6 8 8 5 9 9 10 13 13 7 22 22 10 23 23 9 24 24 15 25 26 25 26 26 16 27 28 27 28 28 7 29 29 17 18 18 30 31 32 31 32 32 33 34 35 34 35 35 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 117.3074 117.5157 121.4058 120.3163 118.2778 118.0336 115.4055 124.7583 119.8362 115.8059 124.9769 119.2172 118.8455 121.5742 119.5803 120.8745 121.37 117.7555 120.5024 120.2226 119.275 120.7242 119.7885 119.4873 106.6234 109.417 109.412 111.4235 111.4152 108.5135 106.6001 109.4394 109.4302 111.3581 111.3522 108.6239 122.0017 121.5704 116.4279 118.732 121.5439 119.724 110.0844 110.5975 110.6074 108.6126 108.6097 108.2661 110.1216 110.571 110.5805 108.6284 108.624 108.2529 120.0039 119.9713 120.0247 119.4877 118.8871 121.6252 120.5897 119.3324 120.078 121.1224 119.1171 119.7606 119.0723 120.4214 120.5063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 5 5 5 12 12 6 6 6 14 36 4 4 36 36 3 3 1 1 8 8 1 1 6 6 2 2 5 5 10 10 13 13 8 8 13 13 8 8 10 10 6 6 23 23 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 18 18 3 3 17 17 14 14 37 37 14 14 38 38 17 17 39 39 18 18 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 11 11 11 6 6 12 12 12 4 4 14 14 14 14 13 13 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 8 15 25 26 5 9 16 27 28 13 13 17 18 17 18 7 29 2 9 2 9 7 22 7 22 10 23 10 23 5 22 5 22 9 24 9 24 4 29 4 29 7 24 7 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 -179.9492 0.0579 179.9342 -59.4408 59.3219 -179.876 0.1083 179.886 -59.5685 59.3527 179.9188 -0.0521 179.9521 -0.0525 -0.0764 179.919 179.9853 -0.0397 -0.0377 179.9769 179.9555 -0.0298 -179.9896 0.0264 0.0178 -179.9662 -179.9611 0.0436 0.0228 -179.9725 0.0014 179.986 180.0007 -0.0147 -0.0087 179.9848 179.992 -0.0146 -0.1653 179.8586 179.8341 -0.1421 -0.0036 -179.9971 179.9917 -0.0018 -179.9812 -59.9508 59.9859 60.6889 -179.2807 -59.344 -60.662 59.3683 179.305 -179.9792 -59.9222 59.9633 60.7149 -179.2281 -59.3427 -60.6878 59.3691 179.2546 179.9989 -0.0007 0.0034 180.0038 -179.9963 0.006 -0.0009 -179.9986 -0.0037 -179.9947 179.9959 0.0049 -0.0014 179.9994 179.9963 -0.0029 0.0014 180.0006 179.9924 -0.0084 0.0011 -179.998 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 264.1940999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13232 0.85932 0.94680 0.90184 1.16517 0.97516 1.30248 0.33627 0.14783 0.46292 1.13232 0.85931 0.94782 0.89914 0.97414 1.16821 1.29915 0.14272 0.33767 0.45979 1.15910 0.83113 0.82220 0.75815 0.91229 0.97591 1.21607 0.11144 0.19080 0.47168 1.15979 0.83020 0.89320 0.75452 0.85356 1.16723 0.88054 -0.06421 0.23543 0.27627 1.17434 0.81386 0.77125 0.28523 0.95380 0.78655 0.83273 0.00387 -0.03969 0.20553 1.17434 0.81392 0.77335 0.28495 0.78890 0.94748 0.83643 -0.04058 0.02844 0.20059 1.17432 0.81394 0.75546 0.40808 0.90739 0.91992 0.79509 -0.14132 -0.34761 0.20011 1.17423 0.81398 0.74086 0.56344 0.92435 0.93161 0.81131 0.15535 0.13277 0.27420 1.17426 0.81410 0.74452 0.51082 0.93703 0.91418 0.81184 0.08045 0.07504 0.28891 1.17431 0.81402 0.74502 0.56683 0.91623 0.93548 0.78655 0.10476 0.14580 0.26087 1.17441 0.81418 0.75045 0.60593 0.84395 0.77993 0.96765 0.09500 0.03360 0.18029 1.17440 0.81418 0.75043 0.60517 0.77337 0.85272 0.96615 0.03350 0.09951 0.17798 1.17430 0.81411 0.75850 0.52255 0.89807 0.91075 0.81353 0.06779 0.22899 0.25296 1.17441 0.81410 0.77151 0.27700 0.87492 0.89601 0.80150 -0.11205 -0.17120 0.19007 1.17420 0.81430 0.72645 0.68325 0.90568 0.88548 0.93898 0.18149 0.14897 0.23718 1.17420 0.81431 0.72658 0.68347 0.88746 0.90303 0.93970 0.15095 0.17692 0.23795 1.17430 0.81415 0.74701 0.52429 0.90958 0.93400 0.80567 0.07072 0.18695 0.26962 1.17430 0.81414 0.75052 0.51476 0.95728 0.89716 0.79142 0.14152 0.08550 0.24481 1.17440 0.81415 0.75753 0.49888 0.93838 0.92379 0.75675 0.11451 -0.02575 0.24106 1.17440 0.81412 0.75668 0.51027 0.92231 0.94292 0.75230 -0.06697 0.14123 0.24647 1.17435 0.81419 0.75245 0.51045 0.92836 0.92151 0.78223 0.08797 0.04771 0.25312 0.51426 0.20255 0.52026 0.23051 0.51998 0.25755 0.51660 0.27141 0.51663 0.27122 0.51687 0.27382 0.51684 0.27370 0.51739 0.26946 0.51238 0.28197 0.50975 0.25538 0.50976 0.25537 0.51241 0.28234 0.50951 0.25434 0.50952 0.25438 0.49814 0.23304 0.52017 0.25682 0.51331 0.22331 0.51943 0.25637 0.51917 0.25569 0.52002 0.25027 -0.7684 -1.8753 -0.0481 2.0272 -107.3321 -102.9074 -131.1314 0.9942 -1.8102 -0.3484 6.4582 10.8829 -17.3411 0.9942 -1.8102 -0.3484 -10.6736 -28.0808 -60.4847 31.2318 -75.9554 -13.1926 -8.5229 -3.9767 -17.0502 7.1350 -10759.0390 -2062.0030 -199.6708 102.4369 86.5512 -117.4597 21.9670 174.1717 25.6986 -2165.1073 -2181.5895 -430.8106 -2.1646 54.1517 -53.0152 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 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:16,15,12,11,21,19,20,17,18,10,9,8,13,7,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OONN2C3C3C3C3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;;s5s7;s6;s7s9;s1;s2;s4s7;s3;s11;s12;s14;s14;s17;s18;s19s20;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646280 0.000000 6.627318 7.844095 0.000000 5.268785 6.503197 1.373132 0.000000 1.398399 2.401920 5.687571 4.315805 0.000000 2.397825 1.396991 6.476429 5.151906 1.438188 0.000000 3.774393 4.246918 3.678899 2.436300 2.463352 2.852798 0.000000 2.483718 3.697052 4.284482 2.911976 1.404783 2.460108 1.427227 0.000000 3.697049 2.491613 6.089404 4.892587 2.458828 1.412291 2.458481 2.826504 0.000000 4.226899 3.763335 4.796417 3.704834 2.831496 2.452490 1.416066 2.447923 1.412478 0.000000 1.476613 4.122434 6.384914 5.119346 2.455708 3.750934 4.308184 2.881037 4.913620 5.134154 0.000000 4.122220 1.476424 8.833411 7.547039 3.754952 2.457066 5.156142 4.916183 2.892686 4.304856 5.597849 0.000000 5.005362 5.709552 2.310553 1.321785 3.808233 4.315253 1.462651 2.522381 3.789387 2.487864 5.233668 6.585057 0.000000 7.313035 8.859705 1.407869 2.425355 6.572704 7.538015 4.861143 5.184559 7.315111 6.088424 6.797824 9.956803 3.612598 0.000000 2.408100 4.762546 7.839497 6.609270 3.720677 4.795621 5.800428 4.378194 6.102923 6.519971 1.526161 6.167491 6.759804 8.140455 0.000000 4.761208 2.407642 10.193650 8.872147 4.799142 3.720375 6.541041 6.102780 4.389427 5.795527 6.166470 1.526231 7.993107 11.250259 6.377875 0.000000 8.730231 10.202776 2.435289 3.705796 7.954234 8.857563 6.101215 6.556332 8.523860 7.227245 8.213975 11.245543 4.744675 1.422401 9.538526 12.577608 0.000000 6.850073 8.749780 2.469100 2.867305 6.366043 7.526791 5.146884 5.072125 7.570464 6.509239 6.080539 9.983664 4.188169 1.421440 7.282689 11.156746 2.459407 0.000000 9.599119 11.287963 3.727230 4.876975 8.967027 9.980703 7.311150 7.597400 9.761508 8.510201 8.904391 12.406661 6.023167 2.452801 10.112470 13.685727 1.409784 2.832192 0.000000 7.939908 10.002838 3.744551 4.275623 7.602961 8.828526 6.539520 6.368661 8.945611 7.911985 6.999630 11.283005 5.595501 2.445306 8.036031 12.401591 2.820510 1.409483 2.440112 0.000000 9.260958 11.210406 4.248675 5.118197 8.825553 9.980403 7.511345 7.529718 9.961411 8.822640 8.380000 12.436201 6.391208 2.841150 9.446373 13.617382 2.453526 2.460640 1.414948 1.415976 0.000000 2.779368 4.583273 3.890507 2.570531 2.183231 3.462349 2.164357 1.092963 3.919070 3.425587 2.575741 5.893588 2.716425 4.537820 4.091644 6.982315 5.952443 4.195408 6.863064 5.419895 6.650959 0.000000 4.574389 2.770820 6.964662 5.842402 3.455743 2.178440 3.442005 3.920099 1.093658 2.168403 5.884722 2.571220 4.655229 8.245689 6.974008 4.087727 9.395556 8.587203 10.675061 9.974695 10.947678 5.012531 0.000000 5.323045 4.658141 4.872276 4.021100 3.928045 3.440750 2.179572 3.444889 2.173090 1.096556 6.208878 4.951893 2.701920 6.249635 7.610900 6.476060 7.234149 6.888363 8.585897 8.296609 9.066806 4.331353 2.487037 0.000000 2.121551 4.621294 5.913227 4.706627 2.739004 4.080987 4.179769 2.822004 5.097210 5.135937 1.109600 6.072961 4.941799 6.259026 2.190310 6.738073 7.657871 5.517606 8.318438 6.417389 7.786307 2.328217 6.106979 6.165355 0.000000 2.121495 4.620749 5.911784 4.704679 2.738082 4.079851 4.178414 2.821044 5.095635 5.134288 1.109612 6.073047 4.940611 6.256636 2.190215 6.739200 7.656298 5.513185 8.316230 6.412603 7.782740 2.328155 6.105261 6.163537 1.801207 0.000000 4.622357 2.121826 8.798024 7.561156 4.086283 2.742762 5.160122 5.103205 2.835385 4.181884 6.074517 1.109806 6.529078 9.971433 6.740296 2.189706 11.216689 10.089249 12.416072 11.414256 12.518464 6.117514 2.327306 4.697464 6.620283 6.370193 0.000000 4.620588 2.121718 8.794604 7.558102 4.083902 2.741090 5.156872 5.100060 2.833681 4.179269 6.072671 1.109819 6.525503 9.968701 6.739449 2.189642 11.213415 10.087763 12.413325 11.413166 12.516712 6.114075 2.327243 4.695135 6.368095 6.618022 1.802791 0.000000 5.941594 6.286247 2.561997 2.124656 4.656886 4.899032 2.194387 3.491849 4.076434 2.666177 6.291417 6.964877 1.109632 3.968929 7.814988 8.440606 4.846752 4.836471 6.218874 6.207939 6.810075 3.811448 4.745695 2.406743 6.011834 6.011194 6.807641 6.803553 0.000000 3.381970 5.843479 7.997588 6.871295 4.589519 5.777863 6.432159 5.010219 7.028754 7.304256 2.170152 7.262330 7.219361 8.106906 1.105346 7.479254 9.461084 7.095325 9.886982 7.671769 9.086951 4.502949 7.950173 8.377285 2.536853 2.536562 7.816094 7.815190 8.310742 0.000000 2.658057 4.671891 8.410273 7.157408 3.988200 4.889112 6.180700 4.798623 6.232444 6.776078 2.175069 5.996341 7.219233 8.764380 1.103224 6.065709 10.163782 7.945835 10.764930 8.717579 10.120222 4.637802 7.026626 7.864164 3.105973 2.534994 6.477057 6.720863 8.241483 1.793686 0.000000 2.658498 4.672942 8.411432 7.158866 3.989233 4.890534 6.181950 4.799496 6.234196 6.777736 2.175195 5.996781 7.220316 8.766141 1.103227 6.064972 10.165014 7.948870 10.766614 8.720988 10.122869 4.638037 7.028608 7.865999 2.535110 3.106003 6.721924 6.477270 8.242249 1.793655 1.788064 0.000000 5.842443 3.381876 11.004018 9.713743 5.781922 4.590628 7.326807 7.030438 5.023002 6.431596 7.261508 2.170697 8.752826 12.118505 7.479154 1.105361 13.414508 12.101800 14.565922 13.375034 14.560140 7.959087 4.502170 6.977973 7.813957 7.815343 2.536782 2.536526 9.097753 8.579140 7.146365 7.145365 0.000000 4.668839 2.656879 10.383149 9.045859 4.891005 3.986044 6.794720 6.229353 4.808072 6.172531 5.993274 2.174710 8.245759 11.380008 6.063646 1.103113 12.728749 11.206403 13.791081 12.409736 13.656881 7.033005 4.632503 6.917752 6.473049 6.718470 3.105295 2.533762 8.762064 7.144366 5.856008 5.575347 1.793785 0.000000 4.671100 2.657363 10.386447 9.048824 4.893450 3.987576 6.797560 6.232365 4.809355 6.174599 5.995665 2.174833 8.248956 11.382836 6.065109 1.103116 12.732054 11.208218 13.793997 12.411233 13.658963 7.036459 4.632709 6.919576 6.719785 6.477102 2.533822 3.105344 8.765558 7.145874 5.577438 5.855990 1.793737 1.787734 0.000000 7.303892 8.237484 1.030341 2.091745 6.239284 6.844346 3.991574 4.866618 6.251716 4.875369 7.211034 9.094344 2.529686 2.101932 8.697627 10.518313 2.602053 3.384797 4.006427 4.545920 4.808379 4.657174 7.014290 4.716923 6.764691 6.764086 8.986464 8.982368 2.310388 8.922602 9.236865 9.237495 11.256050 10.763687 10.767470 0.000000 9.255902 10.488162 2.662824 4.034328 8.349990 9.109602 6.276033 6.946294 8.609059 7.247174 8.887289 11.422323 4.837740 2.188435 10.275566 12.815898 1.097993 3.454872 2.177652 3.918503 3.446959 6.489055 9.393606 7.087517 8.352296 8.351711 11.331778 11.327711 4.685043 10.284363 10.874677 10.875223 13.590543 13.018542 13.022467 2.381430 0.000000 5.804103 7.813043 2.696758 2.529543 5.413489 6.647353 4.495873 4.189945 6.835436 5.902982 4.991585 9.099067 3.800379 2.171319 6.193106 10.212425 3.442468 1.092553 3.924597 2.189812 3.457936 3.230304 7.889455 6.430213 4.446083 4.440125 9.252919 9.252072 4.646160 6.033717 6.862006 6.865826 11.185678 10.234234 10.235492 3.719014 4.348118 0.000000 10.673178 12.301905 4.601789 5.837277 10.004985 10.976269 8.254207 8.623426 10.686655 9.395674 9.997950 13.384176 6.912133 3.442208 11.208052 14.691187 2.168512 3.928146 1.095972 3.436999 2.181199 7.924320 11.564017 9.385885 9.406975 9.405253 13.365307 13.362215 6.987308 10.973800 11.857590 11.858937 15.549918 14.812999 14.816222 4.699344 2.496085 5.020504 0.000000 7.883818 10.134281 4.630511 4.930967 7.740571 9.053728 7.011837 6.622878 9.333593 8.418260 6.786465 11.482253 6.243918 3.435353 7.651919 12.501564 3.916787 2.166158 3.434993 1.096282 2.178963 5.592277 10.395985 8.915532 6.216373 6.210261 11.671806 11.671552 6.974600 7.154319 8.343581 8.347946 13.515618 12.453242 12.453996 5.508317 5.014780 2.515970 4.345942 0.000000 10.123865 12.171360 5.343605 6.191104 9.774976 10.972212 8.564920 8.513699 11.006642 9.892061 9.152223 13.429207 7.474339 3.936100 10.117455 14.573961 3.446009 3.451697 2.184030 2.185864 1.094951 7.592230 12.005652 10.155881 8.554506 8.550684 13.530617 13.529147 7.905021 9.661441 10.796411 10.799295 15.536516 14.586256 14.588108 5.885748 4.351291 4.364560 2.518663 2.515992 0.000000 0.6324876 0.1074839 0.0920889 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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11075 LenP2D= 34245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.34D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.127729553939 -918.208546451934 -0.080816897995 -918.380656395545 -0.172109943611 -917.829385822504 0.551270573042 -918.437469531384 -0.608083708880 -918.494411669357 -0.056942137973 -918.495758645928 -0.001346976571 -918.495881026928 -0.000122381000 -918.495916885396 -0.000035858468 -918.495921027791 -0.000004142395 -918.496059427826 -0.000138400035 -918.496065078344 -0.000005650518 -918.496061356479 0.000003721865 -918.496065532297 -0.000004175818 -918.496065683016 -0.000000150719 -918.496065684307 -0.000000001291 -918.496065684428 -0.000000000121 -918.496065684403 0.000000000025 -918.496065684 18 9.147307290737e+02 -5.174463152887e+03 1.824067157738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02292971e-01 -7.37793964e-01 -1.89152414e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002437929 0.007159396 -0.000208104 -0.006870282 0.002351905 0.000312541 0.013950853 0.018851189 0.000723993 0.000015948 -0.000635095 -0.000695944 -0.008203658 -0.011552661 0.001163422 0.009437227 0.011399268 -0.001047261 0.020129097 -0.005499513 -0.001353504 0.005933221 0.004699072 -0.000100163 0.000190015 -0.010181677 0.000492798 -0.007081473 -0.006650321 0.000066893 -0.009884604 -0.000629573 0.000536057 0.000487151 0.010013078 -0.000497087 -0.020310675 0.006984931 0.001243519 -0.010466507 -0.021732325 -0.000955419 -0.000772480 0.007854881 -0.000282479 -0.007715392 0.001297373 0.000395491 -0.000785451 0.001676478 0.000120906 -0.011954414 0.000054135 0.000372896 0.010150485 -0.005569945 -0.000582320 0.000373712 0.008683074 0.000439962 0.008022307 0.008803630 0.000174890 0.002893329 0.000581440 -0.000281106 -0.004714574 -0.003328099 0.000419228 0.003014882 -0.005318803 0.000008059 0.004472723 0.002469741 0.000764978 0.004360142 0.002415993 -0.001476509 -0.002631961 -0.004547744 -0.001014566 -0.002514251 -0.004387983 0.001721376 0.005971255 -0.004664582 0.000139522 0.004119581 0.005698366 -0.000485917 0.000226367 -0.001487212 -0.003632984 0.000640429 -0.001152410 0.003699203 -0.005896817 -0.003969252 0.000539627 0.001515481 -0.000422866 0.003534472 0.001085558 -0.000766756 -0.003650363 0.000086727 -0.005102937 -0.000274982 -0.000064663 -0.007938513 -0.000430850 -0.002548624 -0.001645422 0.000013885 0.003986705 -0.001446162 -0.000198494 -0.000967453 0.003938383 0.000249073 0.004758014 0.003697520 0.000035259 0.021732325 0.005859029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.505039874196 -918.505047491350 -0.000007617154 -918.505047406529 0.000000084821 -918.505047525244 -0.000000118715 -918.505047530213 -0.000000004969 -918.505047532261 -0.000000002048 -918.505047532311 -0.000000000049 -918.505047532313 -0.000000000003 -918.505047532 8 9.139331719859e+02 -5.134068725904e+03 1.804271302144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786621 -18.781851 -14.054269 -14.033412 -9.960561 -9.959089 -9.954507 -9.949281 -9.947156 -9.930809 -9.911734 -9.903929 -9.902606 -9.902275 -9.901772 -9.900320 -9.896615 -9.894031 -9.893650 -9.890803 -9.887193 -0.970706 -0.952883 -0.935689 -0.798252 -0.772563 -0.746547 -0.710228 -0.695112 -0.676289 -0.670050 -0.659609 -0.644996 -0.597723 -0.577117 -0.565594 -0.553736 -0.533248 -0.526124 -0.516913 -0.489287 -0.478891 -0.472963 -0.455840 -0.431675 -0.428592 -0.421940 -0.417501 -0.401462 -0.390419 -0.388041 -0.382175 -0.377461 -0.368643 -0.361802 -0.357644 -0.348304 -0.344076 -0.342469 -0.332929 -0.328242 -0.321602 -0.316376 -0.311899 -0.310010 -0.297457 -0.283186 -0.280304 -0.268329 -0.267932 -0.244076 -0.232056 -0.220251 -0.209073 -0.185502 -0.157669 -0.066980 -0.031307 -0.023848 -0.010867 0.019315 0.041100 0.053132 0.079234 0.087327 0.092470 0.093002 0.098800 0.100631 0.107866 0.111369 0.118899 0.121795 0.136752 0.138342 0.146570 0.147728 0.155543 0.159520 0.164545 0.169083 0.170781 0.176170 0.180519 0.185596 0.186544 0.189195 0.190142 0.195826 0.206246 0.215580 0.220191 0.230333 0.236912 0.248121 0.251504 0.257043 0.266768 0.271638 0.273001 0.279137 0.281558 0.282823 0.286162 0.288059 0.290538 0.301396 0.306147 0.311826 0.323424 0.329482 0.330659 0.335998 0.336568 0.347737 0.353309 0.363855 0.364446 0.366057 0.370654 0.378020 0.387411 0.389903 0.391836 0.401269 0.404546 0.406326 0.410199 0.421126 0.423402 0.427320 0.429289 0.433110 0.439738 0.442393 0.451793 0.462423 0.475728 0.478127 0.478577 0.485711 0.503734 0.532641 0.545314 0.560047 0.587568 0.590746 0.599461 0.606954 0.617065 0.617677 0.629386 0.632768 0.639956 0.654603 0.665909 0.696468 0.705624 0.717739 0.738216 0.772697 0.783776 0.801407 0.815712 0.852094 0.860810 0.881990 0.888116 0.890532 0.913589 0.924759 0.926835 0.940866 0.945416 0.966555 0.973227 0.978288 1.000962 1.014027 1.029011 1.041974 1.050193 1.071197 1.075371 1.077632 1.080865 1.084400 1.087851 1.090284 1.104741 1.115489 1.133920 1.160917 1.183912 1.196164 1.212637 1.259580 1.266896 1.279590 1.297058 1.310992 1.353027 1.388582 1.442566 1.486195 1.495671 1.564913 1.791021 1.818720 22.279723 22.288320 22.501511 22.509529 22.539884 22.545298 22.563354 22.578752 22.629129 22.632937 22.639246 22.645460 22.677287 22.688314 22.734344 22.774806 22.797507 31.472069 31.558310 41.565504 41.578937 29.115889 29.115937 22.045384 22.046620 15.955879 15.955165 15.959493 15.959482 15.956828 15.953652 15.954467 15.954457 15.955913 15.955805 15.954585 15.956237 15.953147 15.955042 15.956415 15.956336 15.956339 2.471515 2.587677 2.023588 1.750870 1.571119 1.679431 1.584056 1.555022 1.647986 1.610354 1.680671 1.779248 1.561172 1.540670 1.571776 1.514315 1.565694 1.550328 1.579958 1.326934 1.381974 1.440116 1.572279 1.345312 1.045369 1.027661 1.499548 1.351387 1.276410 1.433209 1.306638 1.274176 1.192762 1.539208 1.146248 1.351584 1.209307 1.351140 1.340188 1.197813 1.073370 1.535227 1.443984 1.081433 1.369123 1.280162 2.021690 1.638634 2.272965 1.396003 1.836281 1.132271 1.467265 1.712350 1.698042 1.690704 1.373274 1.556257 1.628217 1.748172 1.979431 1.438123 2.115401 1.288402 1.275119 1.251457 1.170237 1.398469 1.245265 1.727510 1.810423 1.332404 1.364481 1.166014 1.252212 1.331608 1.281878 1.614571 1.207977 1.196438 1.290021 1.304471 1.641859 1.098187 1.432302 1.466861 1.117563 1.335061 1.583641 1.442465 1.581730 1.498507 1.374254 1.781394 1.488439 1.149399 1.463587 1.399320 1.393799 1.381938 1.273128 1.347723 0.985995 1.342619 1.296294 1.684332 1.651062 1.481273 1.923352 1.359183 1.848420 1.342115 1.367241 1.372223 1.950080 1.421949 1.817565 2.014329 2.069844 1.904785 2.267585 1.628405 1.500711 2.179480 1.499649 2.002206 1.459961 1.755850 2.311373 1.904361 1.521098 2.590588 2.266675 2.547651 2.451453 2.004207 1.555671 1.508327 2.387435 2.207481 2.383065 1.452453 2.132054 2.188844 2.194925 2.008343 2.580446 2.192031 2.014993 3.321717 2.241503 3.385797 1.868445 2.276784 2.109727 2.749520 2.114352 2.192556 2.492416 2.722308 2.424648 2.860719 2.547869 2.854551 2.854307 2.939367 2.685502 2.859652 2.936602 2.957382 2.942195 2.893538 3.000802 2.836973 2.797705 2.819856 2.955699 2.826395 2.880747 2.721313 2.734366 2.450224 2.672795 2.506074 2.614605 2.642634 2.678139 2.627261 2.717124 2.943592 2.590040 2.804409 2.601708 2.886796 2.843028 2.733168 2.659496 2.644882 2.694752 2.687200 2.847390 3.218228 3.542019 3.283757 3.072526 3.965233 5.357375 5.451178 57.410703 57.411371 57.404215 57.404084 57.412284 57.409110 57.405789 57.407174 57.383313 57.385591 57.391806 57.400169 57.395953 57.391840 57.399332 57.381157 57.382995 80.093584 80.043494 105.842846 105.840738 9.139331719859D+02 PT2725.800S Tue Jan 9 10:17:04 2018 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 38 39 40 41 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.230095 -0.220266 -0.448757 0.013475 0.212528 0.192178 0.514615 -0.522111 -0.351147 -0.449869 -0.245393 -0.247419 -0.441547 0.483728 -0.695982 -0.694579 -0.436282 -0.371417 -0.193707 -0.193713 -0.272351 0.283195 0.249237 0.222476 0.211984 0.212151 0.209308 0.209462 0.213147 0.205653 0.234871 0.234864 0.205259 0.236142 0.236101 0.268817 0.223012 0.263376 0.224202 0.225139 0.229715 0.00000 -9.95909 -9.95451 -9.94928 -9.94716 -9.93081 -9.91173 -9.90393 -9.90261 -9.90227 -9.90177 -9.90032 -9.89661 -9.89403 -9.89365 -9.89080 -9.88719 -0.97071 -0.95288 -0.93569 -0.79825 -0.77256 -0.74655 -0.71023 -0.69511 -0.67629 -0.67005 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0.42732 0.42929 0.43311 0.43974 0.44239 0.45179 0.46242 0.47573 0.47813 0.47858 0.48571 0.50373 0.53264 0.54531 0.56005 0.58757 0.59075 0.59946 0.60695 0.61706 0.61768 0.62939 0.63277 0.63996 0.65460 0.66591 0.69647 0.70562 0.71774 0.73822 0.77270 0.78378 0.80141 0.81571 0.85209 0.86081 0.88199 0.88812 0.89053 0.91359 0.92476 0.92683 0.94087 0.94542 0.96656 0.97323 0.97829 1.00096 1.01403 1.02901 1.04197 1.05019 1.07120 1.07537 1.07763 1.08086 1.08440 1.08785 1.09028 1.10474 1.11549 1.13392 1.16092 1.18391 1.19616 1.21264 1.25958 1.26690 1.27959 1.29706 1.31099 1.35303 1.38858 1.44257 1.48619 1.49567 1.56491 1.79102 1.81872 22.27972 22.28832 22.50151 22.50953 22.53988 22.54530 22.56335 22.57875 22.62913 22.63294 22.63925 22.64546 22.67729 22.68831 22.73434 22.77481 22.79751 31.47207 31.55831 41.56550 41.57894 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 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5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13235 0.85932 0.94701 0.90974 1.15775 0.96245 1.30513 0.34105 0.16283 0.46669 1.13235 0.85931 0.94795 0.90698 0.96457 1.15900 1.30084 0.16110 0.33822 0.46324 1.15912 0.83113 0.82300 0.75583 0.91279 0.97388 1.21368 0.11083 0.19037 0.46962 1.15982 0.83020 0.89257 0.76964 0.84393 1.16189 0.87911 -0.05703 0.24113 0.27763 1.17439 0.81390 0.76887 0.32111 0.94321 0.77524 0.83078 -0.01289 -0.04568 0.20959 1.17439 0.81396 0.77092 0.32359 0.77414 0.93968 0.83263 -0.04352 0.00781 0.20577 1.17434 0.81395 0.75477 0.41741 0.90371 0.91547 0.79393 -0.14133 -0.35147 0.20561 1.17427 0.81400 0.74102 0.57898 0.91705 0.92833 0.80284 0.15669 0.13082 0.27600 1.17430 0.81412 0.74494 0.52590 0.93262 0.90558 0.80458 0.07419 0.07438 0.29034 1.17435 0.81403 0.74506 0.57877 0.91069 0.92894 0.77979 0.10545 0.14171 0.26272 1.17442 0.81421 0.74780 0.60892 0.83122 0.78525 0.96404 0.10390 0.03393 0.17749 1.17442 0.81420 0.74780 0.60875 0.78714 0.83057 0.96258 0.03625 0.10731 0.17499 1.17432 0.81410 0.75865 0.52583 0.89997 0.90176 0.81218 0.06004 0.22821 0.25465 1.17440 0.81414 0.77068 0.28056 0.86773 0.90415 0.79995 -0.11071 -0.16886 0.19240 1.17422 0.81432 0.72519 0.69056 0.90971 0.87208 0.93708 0.18376 0.13915 0.23930 1.17422 0.81433 0.72538 0.69065 0.87103 0.90987 0.93823 0.13740 0.18227 0.24021 1.17433 0.81418 0.74588 0.53463 0.90096 0.92515 0.80525 0.06806 0.17804 0.27423 1.17433 0.81416 0.75005 0.52845 0.95135 0.89074 0.78767 0.13617 0.08894 0.24978 1.17443 0.81418 0.75726 0.51137 0.93061 0.91691 0.75302 0.10588 -0.01715 0.24509 1.17443 0.81414 0.75635 0.52244 0.91316 0.93778 0.74799 -0.06438 0.13938 0.24999 1.17439 0.81422 0.75180 0.52504 0.92197 0.91172 0.77833 0.09402 0.03993 0.25884 0.51264 0.20503 0.51676 0.23729 0.51573 0.26450 0.51449 0.27570 0.51448 0.27570 0.51454 0.27825 0.51453 0.27824 0.51433 0.28302 0.50783 0.28787 0.50845 0.25914 0.50845 0.25915 0.50781 0.28841 0.50827 0.25767 0.50827 0.25767 0.49579 0.23653 0.51510 0.27065 0.51196 0.22545 0.51641 0.26237 0.51634 0.26333 0.51595 0.25843 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 38 39 40 41 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.244301 -0.233549 -0.440236 0.001129 0.221488 0.200629 0.513601 -0.519992 -0.340955 -0.441501 -0.241172 -0.244017 -0.429701 0.475559 -0.685384 -0.683567 -0.420709 -0.371640 -0.191602 -0.191283 -0.270267 0.282329 0.245949 0.219764 0.209811 0.209824 0.207201 0.207234 0.202648 0.204298 0.232410 0.232396 0.203786 0.234067 0.234055 0.267676 0.214249 0.262590 0.221227 0.220331 0.225623 0.00000 -3.39047234e-01 -8.51430173e-01 3.63104821e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8618 -2.1641 0.0923 2.3312 -108.5941 -102.3265 -131.7933 2.9354 -0.8981 -1.2790 5.6438 11.9115 -17.5553 2.9354 -0.8981 -1.2790 -20.0751 -28.7513 -61.0870 29.5386 -89.0638 -14.4900 -9.0985 -5.8546 -16.5543 1.6722 -11161.4024 -2105.5363 -199.8194 166.0630 124.6514 -136.7980 21.8283 203.5248 34.8588 -2249.7726 -2279.1818 -438.8455 -24.6191 60.0345 -62.6826 0 -918.5050475 7.855E-9 8.879E-6 4.1960548,8.8558985,-13.0519533,2.18238,-0.6676991,-0.9509173 C01 [X(C17H20N2O2)] -0.3390472 -0.8514302 0.0363105 @ -0.000002954 -0.000022814 0.000002592 0.000018087 0.000007764 -0.000003802 -0.000034656 0.000020925 0.000008180 0.000006101 -0.000021677 0.000006288 -0.000008842 0.000019100 0.000000033 -0.000010550 0.000001487 0.000000937 -0.000004862 -0.000007342 0.000010049 0.000002244 -0.000011438 0.000001307 0.000008221 0.000009277 -0.000004010 0.000013165 -0.000001592 0.000002583 -0.000000314 0.000018515 -0.000001997 -0.000019878 0.000002980 0.000001284 0.000027109 0.000035259 -0.000030385 0.000004186 -0.000003833 0.000003821 -0.000008862 0.000007027 -0.000000844 -0.000005319 0.000010876 -0.000000505 -0.000003741 0.000006134 0.000003541 -0.000009222 -0.000009458 -0.000005826 0.000000563 -0.000009755 -0.000001387 0.000012320 0.000001649 0.000001881 -0.000010017 0.000002210 0.000002295 0.000002380 -0.000002446 0.000000354 0.000001067 -0.000003485 -0.000001323 -0.000008337 -0.000000730 0.000000157 0.000003918 -0.000001282 0.000000224 0.000004097 -0.000001471 0.000000517 0.000001585 -0.000002534 -0.000001035 0.000000361 -0.000003042 -0.000001051 0.000000679 -0.000009038 0.000006441 0.000006444 -0.000003257 0.000001475 0.000002823 -0.000000970 0.000001004 0.000002248 -0.000002001 0.000000257 0.000003248 -0.000003745 -0.000001550 0.000001815 -0.000000324 -0.000001400 0.000002226 0.000000279 -0.000000626 0.000001767 -0.000012017 -0.000008640 -0.000000253 -0.000004765 0.000004044 -0.000000240 -0.000000684 0.000002414 -0.000000726 -0.000001499 0.000000864 0.000000286 -0.000001116 0.000000915 0.000001833 -0.000001168 0.000000924 264.1940999999998 AuxInfo=1/0/N:16,15,12,11,21,19,20,17,18,10,9,8,13,7,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OONN2C3C3C3C3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;;s5s7;s6;s7s9;s1;s2;s4s7;s3;s11;s12;s14;s14;s17;s18;s19s20;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000238047 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:16,15,12,11,21,19,20,17,18,10,9,8,13,7,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OONN2C3C3C3C3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;;s5s7;s6;s7s9;s1;s2;s4s7;s3;s11;s12;s14;s14;s17;s18;s19s20;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28481.inp" -scrdir="/scratch/" chk=000238047-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 000238047 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000049 0.000015 0.019253 0.004423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.339911e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1497.3592355447 250 584 250 76 76 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 41 41 41 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 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:16,15,12,11,21,19,20,17,18,10,9,8,13,7,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OONN2C3C3C3C3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;;s5s7;s6;s7s9;s1;s2;s4s7;s3;s11;s12;s14;s14;s17;s18;s19s20;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646279 0.000000 6.627318 7.844095 0.000000 5.268786 6.503197 1.373132 0.000000 1.398399 2.401920 5.687571 4.315805 0.000000 2.397825 1.396991 6.476430 5.151906 1.438188 0.000000 3.774393 4.246918 3.678899 2.436300 2.463352 2.852798 0.000000 2.483719 3.697052 4.284482 2.911976 1.404783 2.460108 1.427227 0.000000 3.697049 2.491613 6.089404 4.892588 2.458829 1.412291 2.458482 2.826504 0.000000 4.226898 3.763334 4.796417 3.704834 2.831496 2.452490 1.416066 2.447923 1.412478 0.000000 1.476613 4.122434 6.384914 5.119347 2.455708 3.750933 4.308184 2.881037 4.913620 5.134153 0.000000 4.122220 1.476424 8.833411 7.547039 3.754951 2.457066 5.156142 4.916182 2.892685 4.304855 5.597849 0.000000 5.005362 5.709552 2.310554 1.321786 3.808233 4.315253 1.462651 2.522381 3.789387 2.487863 5.233668 6.585056 0.000000 7.313036 8.859705 1.407869 2.425355 6.572703 7.538015 4.861143 5.184559 7.315111 6.088424 6.797824 9.956803 3.612598 0.000000 2.408101 4.762546 7.839497 6.609270 3.720676 4.795621 5.800427 4.378194 6.102924 6.519970 1.526161 6.167491 6.759804 8.140455 0.000000 4.761208 2.407642 10.193650 8.872147 4.799142 3.720374 6.541041 6.102779 4.389427 5.795527 6.166469 1.526231 7.993106 11.250259 6.377875 0.000000 8.730231 10.202776 2.435288 3.705795 7.954233 8.857563 6.101214 6.556332 8.523860 7.227245 8.213975 11.245542 4.744675 1.422401 9.538525 12.577608 0.000000 6.850073 8.749780 2.469099 2.867305 6.366043 7.526791 5.146883 5.072124 7.570464 6.509239 6.080539 9.983664 4.188169 1.421440 7.282689 11.156746 2.459407 0.000000 9.599120 11.287962 3.727230 4.876975 8.967027 9.980703 7.311150 7.597400 9.761507 8.510201 8.904391 12.406661 6.023167 2.452801 10.112470 13.685727 1.409784 2.832193 0.000000 7.939908 10.002837 3.744550 4.275623 7.602960 8.828526 6.539519 6.368661 8.945610 7.911984 6.999630 11.283004 5.595501 2.445305 8.036031 12.401590 2.820510 1.409482 2.440113 0.000000 9.260958 11.210405 4.248675 5.118196 8.825553 9.980403 7.511345 7.529718 9.961410 8.822639 8.380001 12.436200 6.391208 2.841150 9.446373 13.617382 2.453526 2.460640 1.414948 1.415976 0.000000 2.779369 4.583273 3.890507 2.570531 2.183232 3.462350 2.164357 1.092963 3.919070 3.425587 2.575741 5.893588 2.716425 4.537819 4.091644 6.982316 5.952442 4.195407 6.863064 5.419894 6.650959 0.000000 4.574389 2.770820 6.964663 5.842403 3.455743 2.178440 3.442006 3.920099 1.093658 2.168403 5.884722 2.571219 4.655228 8.245689 6.974008 4.087727 9.395555 8.587203 10.675061 9.974695 10.947678 5.012532 0.000000 5.323045 4.658141 4.872276 4.021100 3.928045 3.440750 2.179572 3.444889 2.173090 1.096556 6.208878 4.951893 2.701919 6.249635 7.610900 6.476060 7.234148 6.888362 8.585896 8.296609 9.066805 4.331353 2.487037 0.000000 2.121551 4.621294 5.913228 4.706628 2.739005 4.080988 4.179769 2.822005 5.097211 5.135937 1.109601 6.072961 4.941799 6.259026 2.190310 6.738073 7.657872 5.517606 8.318438 6.417389 7.786307 2.328218 6.106980 6.165356 0.000000 2.121495 4.620748 5.911784 4.704679 2.738082 4.079851 4.178414 2.821044 5.095635 5.134288 1.109611 6.073047 4.940611 6.256636 2.190215 6.739199 7.656298 5.513185 8.316230 6.412603 7.782740 2.328155 6.105261 6.163536 1.801207 0.000000 4.622357 2.121826 8.798024 7.561156 4.086283 2.742762 5.160122 5.103205 2.835385 4.181884 6.074516 1.109806 6.529078 9.971433 6.740296 2.189706 11.216689 10.089249 12.416071 11.414256 12.518463 6.117515 2.327306 4.697464 6.620283 6.370193 0.000000 4.620587 2.121719 8.794604 7.558103 4.083902 2.741090 5.156872 5.100060 2.833681 4.179269 6.072670 1.109819 6.525503 9.968702 6.739449 2.189641 11.213414 10.087763 12.413325 11.413166 12.516712 6.114076 2.327243 4.695136 6.368095 6.618022 1.802791 0.000000 5.941595 6.286247 2.561998 2.124657 4.656887 4.899033 2.194388 3.491849 4.076435 2.666177 6.291417 6.964876 1.109632 3.968929 7.814988 8.440606 4.846752 4.836472 6.218874 6.207939 6.810074 3.811449 4.745695 2.406743 6.011835 6.011195 6.807641 6.803553 0.000000 3.381970 5.843478 7.997587 6.871294 4.589518 5.777862 6.432159 5.010219 7.028754 7.304255 2.170152 7.262329 7.219360 8.106906 1.105346 7.479254 9.461083 7.095324 9.886982 7.671768 9.086950 4.502948 7.950173 8.377285 2.536852 2.536561 7.816094 7.815189 8.310742 0.000000 2.658057 4.671890 8.410273 7.157408 3.988200 4.889112 6.180700 4.798623 6.232444 6.776078 2.175069 5.996341 7.219233 8.764380 1.103225 6.065709 10.163781 7.945835 10.764930 8.717578 10.120222 4.637802 7.026626 7.864164 3.105973 2.534994 6.477056 6.720863 8.241483 1.793686 0.000000 2.658499 4.672942 8.411432 7.158866 3.989233 4.890534 6.181950 4.799497 6.234196 6.777736 2.175196 5.996782 7.220317 8.766142 1.103227 6.064972 10.165015 7.948871 10.766614 8.720988 10.122869 4.638037 7.028608 7.865999 2.535110 3.106003 6.721925 6.477270 8.242250 1.793655 1.788064 0.000000 5.842443 3.381876 11.004018 9.713743 5.781922 4.590628 7.326807 7.030438 5.023002 6.431596 7.261508 2.170698 8.752826 12.118505 7.479154 1.105361 13.414508 12.101800 14.565922 13.375034 14.560140 7.959087 4.502171 6.977973 7.813957 7.815343 2.536782 2.536526 9.097753 8.579140 7.146364 7.145365 0.000000 4.668838 2.656879 10.383149 9.045859 4.891005 3.986043 6.794720 6.229353 4.808072 6.172531 5.993273 2.174711 8.245758 11.380008 6.063646 1.103113 12.728749 11.206403 13.791081 12.409736 13.656880 7.033005 4.632503 6.917752 6.473048 6.718469 3.105295 2.533761 8.762064 7.144365 5.856007 5.575347 1.793785 0.000000 4.671100 2.657364 10.386448 9.048824 4.893450 3.987576 6.797560 6.232366 4.809355 6.174599 5.995665 2.174833 8.248956 11.382836 6.065108 1.103116 12.732053 11.208218 13.793997 12.411232 13.658963 7.036459 4.632709 6.919577 6.719785 6.477102 2.533823 3.105345 8.765558 7.145874 5.577437 5.855990 1.793738 1.787734 0.000000 7.303892 8.237484 1.030341 2.091745 6.239284 6.844346 3.991574 4.866618 6.251716 4.875369 7.211034 9.094344 2.529686 2.101932 8.697627 10.518313 2.602053 3.384797 4.006427 4.545920 4.808378 4.657174 7.014290 4.716923 6.764692 6.764086 8.986464 8.982368 2.310388 8.922601 9.236865 9.237495 11.256050 10.763687 10.767470 0.000000 9.255902 10.488162 2.662824 4.034328 8.349989 9.109602 6.276033 6.946294 8.609059 7.247174 8.887289 11.422323 4.837740 2.188435 10.275566 12.815898 1.097993 3.454872 2.177652 3.918503 3.446959 6.489055 9.393606 7.087517 8.352296 8.351711 11.331778 11.327712 4.685042 10.284362 10.874677 10.875224 13.590544 13.018541 13.022468 2.381430 0.000000 5.804104 7.813044 2.696758 2.529544 5.413489 6.647354 4.495874 4.189945 6.835437 5.902983 4.991585 9.099067 3.800380 2.171319 6.193106 10.212425 3.442468 1.092553 3.924597 2.189811 3.457935 3.230305 7.889456 6.430213 4.446084 4.440126 9.252920 9.252072 4.646160 6.033717 6.862006 6.865827 11.185678 10.234234 10.235492 3.719014 4.348118 0.000000 10.673178 12.301904 4.601788 5.837276 10.004984 10.976268 8.254206 8.623426 10.686655 9.395673 9.997950 13.384175 6.912133 3.442208 11.208052 14.691186 2.168512 3.928145 1.095972 3.436999 2.181199 7.924319 11.564016 9.385884 9.406975 9.405252 13.365307 13.362215 6.987307 10.973799 11.857589 11.858937 15.549917 14.812998 14.816222 4.699344 2.496085 5.020504 0.000000 7.883818 10.134280 4.630510 4.930967 7.740570 9.053727 7.011836 6.622878 9.333592 8.418260 6.786465 11.482253 6.243917 3.435353 7.651918 12.501563 3.916787 2.166158 3.434993 1.096282 2.178963 5.592276 10.395985 8.915531 6.216373 6.210261 11.671805 11.671551 6.974599 7.154318 8.343581 8.347946 13.515618 12.453241 12.453996 5.508317 5.014780 2.515969 4.345942 0.000000 10.123865 12.171360 5.343605 6.191104 9.774975 10.972212 8.564920 8.513699 11.006642 9.892060 9.152223 13.429206 7.474340 3.936100 10.117455 14.573960 3.446009 3.451697 2.184030 2.185864 1.094951 7.592230 12.005651 10.155881 8.554506 8.550684 13.530617 13.529147 7.905021 9.661440 10.796411 10.799295 15.536516 14.586255 14.588108 5.885748 4.351292 4.364560 2.518663 2.515992 0.000000 C17H20N2O2 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 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:16,15,12,11,21,19,20,17,18,10,9,8,13,7,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:41OONN2C3C3C3C3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;;s5s7;s6;s7s9;s1;s2;s4s7;s3;s11;s12;s14;s14;s17;s18;s19s20;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6324876 0.1074839 0.0920890 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= 13861 NPrTT= 70626 LenC2= 11075 LenP2D= 34245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.34D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.156134678280 -918.227496212289 -0.071361534009 -918.390400586091 -0.162904373802 -917.875806945211 0.514593640880 -918.452081310677 -0.576274365466 -918.503172029927 -0.051090719250 -918.504714177147 -0.001542147220 -918.504874713111 -0.000160535964 -918.504913281178 -0.000038568067 -918.504920407305 -0.000007126127 -918.505051858949 -0.000131451643 -918.505054683823 -0.000002824874 -918.505051358734 0.000003325089 -918.505055360748 -0.000004002015 -918.505055499317 -0.000000138569 -918.505055500430 -0.000000001112 -918.505055500554 -0.000000000125 -918.505055500599 -0.000000000045 -918.505055501 18 9.139331461586e+02 -5.134068720645e+03 1.804271283441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.57D+03 3.51D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 4.48D+02 4.43D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.36D+00 9.47D-02. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 6.80D-04 1.94D-03. 82 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 8.53D-08 2.42D-05. 12 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 7.15D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.65D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 588 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.032 22.673 231.879 0.086 -0.104 99.537 821.730 50.033 456.154 0.301 -0.298 153.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3737.300S Tue Jan 9 10:32:49 2018 -18.78662 -18.78185 -14.05427 -14.03341 -9.96056 -9.95909 -9.95451 -9.94928 -9.94715 -9.93081 -9.91174 -9.90393 -9.90261 -9.90228 -9.90177 -9.90032 -9.89661 -9.89403 -9.89365 -9.89080 -9.88719 -0.97071 -0.95288 -0.93569 -0.79825 -0.77256 -0.74655 -0.71023 -0.69511 -0.67629 -0.67005 -0.65961 -0.64500 -0.59772 -0.57712 -0.56559 -0.55374 -0.53325 -0.52612 -0.51691 -0.48929 -0.47889 -0.47296 -0.45584 -0.43168 -0.42859 -0.42194 -0.41750 -0.40146 -0.39042 -0.38804 -0.38217 -0.37746 -0.36864 -0.36180 -0.35764 -0.34830 -0.34408 -0.34247 -0.33293 -0.32824 -0.32160 -0.31638 -0.31190 -0.31001 -0.29746 -0.28319 -0.28030 -0.26833 -0.26793 -0.24408 -0.23206 -0.22025 -0.20907 -0.18550 -0.15767 -0.06698 -0.03131 -0.02385 -0.01087 0.01931 0.04110 0.05313 0.07923 0.08733 0.09247 0.09300 0.09880 0.10063 0.10786 0.11137 0.11890 0.12179 0.13675 0.13834 0.14657 0.14773 0.15554 0.15952 0.16455 0.16908 0.17078 0.17617 0.18052 0.18560 0.18654 0.18920 0.19014 0.19582 0.20625 0.21558 0.22019 0.23033 0.23691 0.24812 0.25150 0.25704 0.26676 0.27164 0.27300 0.27914 0.28156 0.28282 0.28617 0.28806 0.29054 0.30140 0.30615 0.31183 0.32342 0.32948 0.33066 0.33599 0.33657 0.34774 0.35331 0.36385 0.36445 0.36605 0.37065 0.37802 0.38741 0.38990 0.39184 0.40127 0.40455 0.40632 0.41020 0.42112 0.42340 0.42732 0.42929 0.43311 0.43974 0.44239 0.45179 0.46242 0.47573 0.47812 0.47858 0.48571 0.50373 0.53264 0.54532 0.56005 0.58757 0.59075 0.59946 0.60695 0.61706 0.61768 0.62939 0.63277 0.63996 0.65460 0.66590 0.69647 0.70563 0.71774 0.73821 0.77269 0.78377 0.80141 0.81571 0.85209 0.86081 0.88199 0.88811 0.89052 0.91359 0.92476 0.92684 0.94086 0.94542 0.96655 0.97322 0.97829 1.00096 1.01402 1.02901 1.04198 1.05019 1.07120 1.07537 1.07763 1.08086 1.08440 1.08785 1.09028 1.10474 1.11547 1.13393 1.16091 1.18390 1.19616 1.21263 1.25958 1.26689 1.27959 1.29706 1.31099 1.35302 1.38858 1.44256 1.48619 1.49567 1.56491 1.79102 1.81872 22.27972 22.28832 22.50151 22.50953 22.53988 22.54530 22.56336 22.57875 22.62913 22.63294 22.63925 22.64546 22.67729 22.68831 22.73434 22.77481 22.79751 31.47207 31.55831 41.56550 41.57894 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 38 39 40 41 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.244306 -0.233537 -0.440234 0.001124 0.221524 0.200573 0.513575 -0.520005 -0.340914 -0.441474 -0.241200 -0.243993 -0.429695 0.475547 -0.685379 -0.683571 -0.420697 -0.371650 -0.191586 -0.191293 -0.270274 0.282323 0.245941 0.219767 0.209821 0.209829 0.207196 0.207224 0.202647 0.204297 0.232410 0.232394 0.203786 0.234068 0.234053 0.267678 0.214254 0.262590 0.221224 0.220336 0.225628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.244306 -0.233537 -0.172556 0.001124 0.221524 0.200573 0.513575 -0.237681 -0.094972 -0.221707 0.178450 0.170427 -0.227048 0.475547 -0.016278 -0.011664 -0.206443 -0.109060 0.029638 0.029042 -0.044647 0.00000 -3.54125228e-01 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