Gaussian 09 GINC-KIMIK2034 CBGUSER 000068274 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.2300999999998 0 1 AuxInfo=1/0/N:14,18,23,10,11,16,17,21,22,8,9,12,13,19,20,5,7,15,6,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:39NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s3s5;s1;s5;s5;s8;s9;s7;s7;s10s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s8;s9;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21855.inp" -scrdir="/scratch/" chk=000068274.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068274 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 3 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 2 7 26 6 4 6 15 6 8 9 12 13 10 24 11 25 14 27 14 28 16 29 17 30 31 19 20 18 32 18 33 34 21 35 22 36 23 37 23 38 39 1.3478 1.4018 1.0134 1.3206 1.2519 1.3968 1.4048 1.4541 1.395 1.3949 1.3993 1.3992 1.3948 1.0868 1.3949 1.0858 1.3946 1.0861 1.395 1.0861 1.3948 1.0874 1.3948 1.087 1.0861 1.3916 1.3918 1.3948 1.086 1.3949 1.0861 1.0861 1.3949 1.0867 1.3949 1.0865 1.3947 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 4 3 6 6 8 2 2 3 1 1 12 5 5 10 5 5 11 8 8 14 9 9 14 7 7 16 7 7 17 10 10 11 4 4 19 12 12 18 13 13 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 26 26 6 6 15 8 9 9 3 5 5 12 13 13 10 24 24 11 25 25 14 27 27 14 28 28 16 29 29 17 30 30 11 31 31 19 20 20 18 32 32 18 33 33 17 34 34 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 121.0054 120.2372 118.7546 117.2757 110.1597 109.6531 120.0006 120.0088 119.9906 120.0835 121.4163 118.4834 120.3137 120.3029 119.3835 120.0051 121.7114 118.2836 119.9976 122.2922 117.7077 120.0046 120.02 119.9754 120.0004 120.033 119.9665 120.308 120.4614 119.2305 120.3039 121.7066 117.9895 120.0017 120.0075 119.9908 119.7639 119.7806 120.4555 120.0009 120.0075 119.9915 120.0049 120.0295 119.9656 119.9988 120.0021 119.999 119.7773 120.746 119.4766 119.7651 120.7743 119.4605 120.0023 119.9953 120.0024 119.9996 120.0065 119.9939 120.0003 120.0067 119.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 26 2 2 26 26 1 1 6 4 4 3 3 8 8 9 9 6 6 9 9 6 6 8 8 1 1 13 13 1 1 12 12 5 5 24 24 5 5 25 25 8 8 27 27 9 9 28 28 7 7 29 29 7 7 30 30 4 4 20 20 4 4 19 19 12 12 32 32 13 13 33 33 15 15 35 35 15 15 36 36 19 19 37 37 20 20 38 38 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 7 7 7 7 6 6 4 6 6 15 15 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 6 12 13 12 13 3 5 15 2 5 19 20 2 3 2 3 10 24 10 24 11 25 11 25 16 29 16 29 17 30 17 30 14 27 14 27 14 28 14 28 11 31 11 31 10 31 10 31 18 32 18 32 18 33 18 33 21 35 21 35 22 36 22 36 17 34 17 34 16 34 16 34 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 -179.9921 0.6211 -179.4992 0.5181 -0.1036 179.9138 -0.1547 178.3326 -178.83 88.5298 -90.0015 89.9909 -89.9745 -0.0115 178.4992 179.9738 -1.5154 179.9878 -0.0101 0.0025 -179.9955 -179.9812 -0.5755 0.0042 179.4099 -179.9755 -0.0103 0.0073 179.9725 179.9795 -0.0018 -0.0033 -179.9845 -0.004 -179.9931 179.994 0.0049 -0.0093 179.8685 -179.4419 0.4359 -0.0011 -179.9606 179.988 0.0284 0.0078 179.9673 -179.8701 0.0894 -0.008 179.9826 -179.9736 0.017 -0.0001 -179.9986 179.9819 -0.0167 -179.9587 0.1261 0.0065 -179.9087 179.964 -0.171 -0.0011 179.8638 0.0045 -179.9949 -179.986 0.0146 -0.0005 179.9989 179.998 -0.0026 -0.0083 -179.9783 179.908 -0.062 -0.0025 179.9673 -179.8692 0.1006 0.0047 -179.9893 179.9748 -0.0193 0.0007 179.9947 -179.9691 0.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12204 LenP2D= 38234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.83D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00735 0.01136 0.01596 0.01780 0.01917 0.01967 0.02043 0.02092 0.02125 0.02126 0.02134 0.02144 0.02150 0.02153 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02161 0.02165 0.02169 0.02176 0.02185 0.02248 0.02303 0.02562 0.02942 0.04830 0.06965 0.13679 0.15183 0.15812 0.15883 0.15977 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16010 0.16111 0.16257 0.19236 0.21450 0.21909 0.21992 0.22005 0.22024 0.22067 0.22299 0.22731 0.23189 0.23487 0.23967 0.24847 0.25535 0.29405 0.31932 0.33924 0.35112 0.35136 0.35184 0.35207 0.35241 0.35262 0.35266 0.35270 0.35271 0.35271 0.35274 0.35277 0.35287 0.35348 0.35583 0.39020 0.40745 0.41936 0.42167 0.42282 0.42439 0.42531 0.43894 0.45066 0.45405 0.45902 0.46083 0.46291 0.46342 0.46402 0.46459 0.46479 0.46562 0.46734 0.46773 0.46964 0.48652 0.51098 0.57919 0.71813 0.77432 0.80317 RFO step: Lambda=-5.37917351D-08. 1 2 0.00077168 0.00000037 0.00000022 0.00000007 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 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 2.54374 2.66249 1.95744 2.57382 2.49081 2.64805 2.70015 2.81354 2.69746 2.69180 2.68585 2.68430 2.65964 2.06675 2.66931 2.06116 2.67595 2.07117 2.66835 2.07125 2.66360 2.07328 2.66171 2.06511 2.07088 2.68821 2.69458 2.67405 2.07017 2.67720 2.07059 2.06913 2.66345 2.06932 2.65924 2.06785 2.67497 2.06983 2.68093 2.07113 2.07039 2.12938 2.03829 2.11499 2.05545 2.08672 2.00063 2.07291 2.14639 2.06378 2.00090 2.02664 2.25559 2.06202 2.12330 2.09786 2.11140 2.07036 2.10142 2.10202 2.07960 2.10147 2.10030 2.08791 2.09498 2.10844 2.08123 2.09351 2.09010 2.09409 2.09899 2.08220 2.07845 2.12253 2.08041 2.10059 2.10218 2.00543 2.18992 2.08749 2.10178 2.08528 2.09613 2.11019 2.08159 2.09140 2.08423 2.09893 2.10002 2.09902 2.06244 2.12168 2.09008 2.07867 2.11426 2.09474 2.09295 2.09548 2.10291 2.09134 2.08891 2.09198 2.09655 2.09461 3.11069 0.00341 3.11406 -0.02502 -0.06334 3.08077 -0.05591 3.09596 3.10187 3.05664 -0.09687 2.95364 -0.21686 -0.18765 2.96601 2.93827 -0.19125 3.12253 -0.01883 -0.00414 3.13768 -3.11867 0.03786 0.00733 -3.11933 -3.13696 0.00060 0.00216 3.13971 3.13532 -0.00901 -0.00370 3.13515 -0.00080 3.13761 3.14055 -0.00422 -0.00566 3.13949 3.12081 -0.01723 0.00263 3.14038 -3.13577 0.00198 0.00059 -3.13716 3.13860 0.00085 0.00041 3.14091 -3.13713 0.00337 0.00272 -3.14154 -3.13606 0.00286 3.13440 -0.01672 0.01988 -3.13124 -3.12380 -0.00210 -0.01236 3.10934 -0.00140 -3.14155 3.14129 0.00115 -0.00018 3.13996 -3.13909 0.00105 -0.01333 3.13330 3.13812 0.00156 -0.00163 3.13136 -3.12292 0.01007 -0.00076 -3.13240 3.13579 0.00415 0.00827 3.13992 -3.12473 0.00692 0.00003 -0.00002 0.00002 0.00004 0.00016 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 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0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00008 0.00003 0.00002 0.00007 -0.00009 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00005 -0.00004 0.00008 0.00005 -0.00008 -0.00004 -0.00006 -0.00002 -0.00014 -0.00020 0.00026 0.00002 0.00009 0.00023 0.00029 -0.00094 -0.00101 -0.00101 -0.00108 -0.00009 -0.00013 -0.00002 -0.00007 0.00014 0.00020 0.00007 0.00013 0.00007 0.00009 0.00003 0.00005 -0.00006 -0.00011 -0.00002 -0.00007 -0.00006 -0.00002 -0.00001 0.00003 -0.00004 -0.00007 -0.00010 -0.00013 0.00010 0.00007 0.00005 0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00005 0.00016 0.00008 0.00010 0.00002 -0.00013 -0.00013 -0.00007 -0.00007 -0.00003 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00004 -0.00006 -0.00005 0.00002 0.00003 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00004 -0.00002 -0.00005 0.00004 0.00007 0.00001 0.00004 2.54380 2.66242 1.95750 2.57393 2.49108 2.64801 2.70007 2.81352 2.69747 2.69180 2.68585 2.68430 2.65964 2.06674 2.66931 2.06114 2.67594 2.07116 2.66835 2.07125 2.66359 2.07327 2.66169 2.06511 2.07087 2.68827 2.69456 2.67403 2.07017 2.67721 2.07058 2.06912 2.66341 2.06932 2.65924 2.06784 2.67497 2.06982 2.68093 2.07112 2.07038 2.12937 2.03811 2.11518 2.05536 2.08662 2.00062 2.07291 2.14643 2.06374 2.00082 2.02662 2.25569 2.06205 2.12329 2.09784 2.11142 2.07041 2.10135 2.10204 2.07962 2.10143 2.10031 2.08790 2.09497 2.10845 2.08124 2.09349 2.09011 2.09408 2.09899 2.08221 2.07847 2.12250 2.08039 2.10061 2.10218 2.00543 2.18997 2.08743 2.10177 2.08529 2.09612 2.11019 2.08162 2.09138 2.08424 2.09893 2.10002 2.09907 2.06236 2.12171 2.09010 2.07874 2.11417 2.09473 2.09295 2.09550 2.10292 2.09136 2.08887 2.09196 2.09660 2.09458 3.11077 0.00346 3.11398 -0.02506 -0.06340 3.08075 -0.05605 3.09576 3.10213 3.05666 -0.09678 2.95387 -0.21657 -0.18859 2.96500 2.93727 -0.19233 3.12244 -0.01897 -0.00417 3.13761 -3.11853 0.03806 0.00740 -3.11920 -3.13689 0.00069 0.00219 3.13976 3.13526 -0.00913 -0.00372 3.13508 -0.00087 3.13759 3.14054 -0.00419 -0.00570 3.13942 3.12071 -0.01735 0.00272 3.14046 -3.13572 0.00201 0.00055 -3.13718 3.13858 0.00085 0.00041 3.14091 -3.13715 0.00335 0.00270 -3.14155 -3.13602 0.00291 3.13456 -0.01664 0.01998 -3.13121 -3.12393 -0.00223 -0.01243 3.10928 -0.00144 -3.14158 3.14126 0.00111 -0.00014 3.14001 -3.13905 0.00109 -0.01339 3.13325 3.13814 0.00159 -0.00163 3.13139 -3.12292 0.01010 -0.00077 -3.13244 3.13577 0.00410 0.00831 3.13999 -3.12472 0.00696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000014 0.004618 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.450862e-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 1 1 1 2 3 3 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 2 7 26 6 4 6 15 6 8 9 12 13 10 24 11 25 14 27 14 28 16 29 17 30 31 19 20 18 32 18 33 34 21 35 22 36 23 37 23 38 39 1.3461 1.4089 1.0358 1.362 1.3181 1.4013 1.4289 1.4889 1.4274 1.4244 1.4213 1.4205 1.4074 1.0937 1.4125 1.0907 1.4161 1.096 1.412 1.0961 1.4095 1.0971 1.4085 1.0928 1.0959 1.4225 1.4259 1.415 1.0955 1.4167 1.0957 1.0949 1.4094 1.095 1.4072 1.0943 1.4155 1.0953 1.4187 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 1 4 3 6 6 8 2 2 3 1 1 12 5 5 10 5 5 11 8 8 14 9 9 14 7 7 16 7 7 17 10 10 11 4 4 19 12 12 18 13 13 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 26 26 6 6 15 8 9 9 3 5 5 12 13 13 10 24 24 11 25 25 14 27 27 14 28 28 16 29 29 17 30 30 11 31 31 19 20 20 18 32 32 18 33 33 17 34 34 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 122.0046 116.7856 121.18 117.7684 119.5602 114.6275 118.769 122.9794 118.2458 114.6429 116.1181 129.2358 118.1452 121.6563 120.1984 120.9746 118.623 120.4024 120.4368 119.1521 120.4056 120.3382 119.6283 120.0333 120.8048 119.2454 119.9494 119.7537 119.9826 120.2633 119.3015 119.0864 121.6119 119.1987 120.3547 120.4463 114.9024 125.4731 119.6041 120.4233 119.4776 120.0991 120.9053 119.2663 119.8283 119.4176 120.2598 120.3225 120.2652 118.1692 121.5633 119.7526 119.0989 121.1384 120.0199 119.9175 120.062 120.4878 119.8248 119.6856 119.8614 120.1236 120.0126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 26 2 2 26 26 1 1 6 4 4 3 3 8 8 9 9 6 6 9 9 6 6 8 8 1 1 13 13 1 1 12 12 5 5 24 24 5 5 25 25 8 8 27 27 9 9 28 28 7 7 29 29 7 7 30 30 4 4 20 20 4 4 19 19 12 12 32 32 13 13 33 33 15 15 35 35 15 15 36 36 19 19 37 37 20 20 38 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 7 7 7 7 6 6 4 6 6 15 15 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 6 12 13 12 13 3 5 15 2 5 19 20 2 3 2 3 10 24 10 24 11 25 11 25 16 29 16 29 17 30 17 30 14 27 14 27 14 28 14 28 11 31 11 31 10 31 10 31 18 32 18 32 18 33 18 33 21 35 21 35 22 36 22 36 17 34 17 34 16 34 16 34 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 178.2295 0.1956 178.4223 -1.4335 -3.6293 176.515 -3.2035 177.3856 177.7239 175.1328 -5.5501 169.231 -12.425 -10.7515 169.9398 168.3507 -10.958 178.9076 -1.0792 -0.2375 179.7758 -178.6867 2.1691 0.42 -178.7243 -179.7343 0.0343 0.1237 179.8923 179.6408 -0.5163 -0.2121 179.6308 -0.0461 179.7718 179.9404 -0.2417 -0.3244 179.8796 178.809 -0.9869 0.1505 179.9307 -179.6666 0.1136 0.034 -179.7461 179.8285 0.0485 0.0237 179.9608 -179.7443 0.1928 0.1556 -179.9972 -179.6832 0.1641 179.5881 -0.9577 1.1392 -179.4067 -178.9804 -0.1201 -0.708 178.1523 -0.0805 -179.9974 179.9828 0.0659 -0.0102 179.9067 -179.8566 0.0603 -0.7638 179.5248 179.801 0.0896 -0.0935 179.4135 -178.9301 0.5769 -0.0433 -179.4734 179.6677 0.2376 0.4736 179.9043 -179.0341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2300999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15904 0.83115 0.82168 0.74498 0.99076 0.93608 1.20211 0.17299 0.12253 0.45535 1.15979 0.83013 0.89327 0.78068 1.01409 0.98205 0.90534 0.08841 0.07429 0.27739 1.15989 0.83001 0.90694 0.82971 0.84394 0.94857 1.08959 0.20312 0.12281 0.13463 1.15995 0.82994 0.90956 0.86803 0.82984 0.93108 1.09520 0.19398 0.08879 0.13839 1.17429 0.81382 0.75915 0.41758 0.93355 0.90782 0.80162 -0.25634 -0.07980 0.19755 1.17417 0.81384 0.76823 0.29942 0.86875 0.89858 0.86108 0.07713 0.09422 0.22242 1.17434 0.81409 0.77184 0.24156 0.82502 0.96187 0.81479 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0.81406 0.75295 0.52816 0.90903 0.94620 0.78780 0.06949 0.17368 0.23408 1.17439 0.81413 0.75806 0.50182 0.92756 0.93580 0.75966 -0.00931 0.11947 0.22993 1.17439 0.81413 0.75829 0.50121 0.94776 0.91603 0.75856 0.15222 -0.04577 0.22997 1.17437 0.81416 0.75611 0.51468 0.92380 0.93572 0.76857 0.01992 0.09734 0.23447 0.51654 0.21785 0.52087 0.25311 0.50145 0.20611 0.52055 0.24642 0.52069 0.24903 0.51974 0.25987 0.51496 0.21696 0.52044 0.24535 0.52039 0.25054 0.52044 0.24934 0.52041 0.24827 0.51828 0.26171 0.51677 0.24610 0.51926 0.24237 0.51920 0.24171 0.51952 0.24106 -1.7879 -1.8834 -0.2436 2.6083 -114.6987 -110.1876 -145.4699 1.0384 2.2825 3.7782 8.7534 13.2644 -22.0178 1.0384 2.2825 3.7782 -39.1615 -8.6439 -0.7759 -16.6636 -9.1162 1.8633 0.1758 3.1326 1.1580 1.6708 -6465.2359 -4754.0888 -214.3649 66.2527 84.4054 36.3949 95.2937 -13.1428 -17.6860 -1849.7908 -1404.5048 -1056.9140 36.9215 20.2819 6.3950 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 0 284.2300999999998 AuxInfo=1/0/N:14,18,23,10,11,16,17,21,22,8,9,12,13,19,20,5,7,15,6,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:39NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s3s5;s1;s5;s5;s8;s9;s7;s7;s10s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s8;s9;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.346089 0.000000 2.575675 2.325997 0.000000 3.888125 3.540762 1.318079 0.000000 3.657974 2.420159 2.611434 2.995350 0.000000 2.318480 1.362005 1.401289 2.350179 1.488863 0.000000 1.408929 2.409839 3.978223 5.288652 4.829762 3.632739 0.000000 4.123884 2.785250 3.846430 4.389678 1.427436 2.509975 4.996149 0.000000 4.869696 3.739953 3.159968 2.929209 1.424439 2.560194 6.131341 2.447679 0.000000 5.528613 4.187951 5.064426 5.379345 2.467044 3.812603 6.355024 1.407421 2.826313 0.000000 6.104700 4.873470 4.567950 4.277191 2.462290 3.845731 7.279875 2.815846 1.412538 2.439245 0.000000 2.427826 3.678749 4.743578 5.986490 6.069921 4.742842 1.421293 6.364653 7.296086 7.741273 8.523173 0.000000 2.470528 2.868781 4.939546 6.245676 5.103096 4.228955 1.420468 4.873245 6.492278 6.096183 7.450716 2.463493 0.000000 6.391208 5.065035 5.366767 5.343518 2.857313 4.345288 7.387574 2.449357 2.456008 1.416051 1.412032 8.729349 7.294244 0.000000 4.633248 4.632526 2.312706 1.428856 4.418082 3.622398 5.949504 5.808448 4.268788 6.804980 5.555733 6.353405 7.092114 6.707828 0.000000 3.720172 4.855800 6.134720 7.390106 7.275499 6.029832 2.448510 7.395738 8.559577 8.722286 9.727572 1.409514 2.835288 9.811763 7.753275 0.000000 3.743179 4.275204 6.283104 7.597148 6.493728 5.634032 2.441314 6.165961 7.888041 7.310248 8.807702 2.824712 1.408518 8.567392 8.362288 2.445148 0.000000 4.239863 5.103761 6.800555 8.105602 7.465800 6.411328 2.831452 7.320348 8.827829 8.543338 9.863058 2.451342 2.457808 9.749410 8.662707 1.415046 1.416713 0.000000 5.995025 5.884713 3.574845 2.403539 5.251688 4.749100 7.328854 6.648974 4.762902 7.459345 5.849221 7.732085 8.446524 7.124143 1.422539 9.129556 9.735171 10.050600 0.000000 4.515160 4.897784 2.817440 2.537627 5.305550 4.209728 5.649146 6.630730 5.402073 7.765982 6.753347 5.757207 6.931612 7.828488 1.425908 7.100221 8.072420 8.157824 2.461893 0.000000 7.008338 7.077004 4.759484 3.714109 6.635191 6.031254 8.264304 8.036684 6.156511 8.867049 7.215431 8.471655 9.478192 8.513996 2.455843 9.830632 10.701675 10.871712 1.409438 2.837498 0.000000 5.795459 6.279921 4.217562 3.796343 6.673290 5.613689 6.822826 8.017828 6.656343 9.121609 7.958319 6.723912 8.160201 9.104913 2.450503 7.988451 9.219201 9.156275 2.827065 1.407207 2.452794 0.000000 6.927636 7.248936 5.019324 4.259169 7.249991 6.395898 8.048408 8.643022 6.983404 9.617140 8.166176 8.033170 9.355890 9.414833 2.834642 9.323684 10.474552 10.472689 2.446744 2.453296 1.415534 1.418689 0.000000 3.654588 2.404791 4.080433 4.884340 2.174724 2.690221 4.276957 1.093676 3.434916 2.175985 3.909500 5.676887 3.956108 3.442503 6.248168 6.586993 5.186020 6.390387 7.229971 6.891863 8.579794 8.294679 9.053023 0.000000 5.033836 4.109754 2.863648 2.230125 2.175402 2.782345 6.386917 3.436185 1.090721 3.916910 2.178181 7.410842 6.954443 3.443963 3.410076 8.744106 8.361054 9.172180 3.767124 4.629146 5.138645 5.792188 6.010644 4.334813 0.000000 1.035834 2.035097 2.116315 3.344711 3.942190 2.463468 2.137567 4.697383 4.952146 6.092262 6.292049 2.642112 3.409735 6.785150 3.833490 4.045728 4.576250 4.840687 5.217970 3.556095 6.126754 4.793864 5.954392 4.411701 4.891474 0.000000 6.120073 4.813158 5.998229 6.410748 3.455552 4.679075 6.759343 2.169624 3.922299 1.096014 3.435052 8.168480 6.281222 2.181747 7.839511 9.019730 7.365065 8.675451 8.525712 8.753766 9.933581 10.125649 10.662634 2.502756 5.012860 6.799163 0.000000 7.027849 5.850580 5.240216 4.705409 3.449473 4.727031 8.255133 3.911888 2.170113 3.435178 1.096061 9.453729 8.493200 2.177266 5.826965 10.695245 9.860541 10.886980 5.875555 7.101911 7.167022 8.193622 8.229907 5.005526 2.500156 7.115771 4.345082 0.000000 2.650308 3.995338 4.491608 5.621230 6.247194 4.813099 2.186845 6.762003 7.347438 8.166103 8.658036 1.097131 3.456569 9.028809 5.757284 2.179252 3.921833 3.446220 7.102651 4.998596 7.708277 5.834316 7.159015 6.209140 7.303736 2.416830 8.706751 9.515627 0.000000 2.702236 2.547759 4.834117 6.083475 4.449285 3.857938 2.172832 3.999641 5.849733 5.132550 6.671054 3.446454 1.092811 6.382003 7.105127 3.927920 2.189015 3.456127 8.403973 7.149096 9.543219 8.460588 9.572407 3.029896 6.446240 3.733334 5.246625 7.737548 4.349130 0.000000 7.464410 6.130491 6.446926 6.355264 3.953173 5.441072 8.420227 3.442867 3.449190 2.185066 2.182422 9.779312 8.244183 1.095861 7.686973 10.827455 9.472267 10.699242 7.997549 8.849842 9.365976 10.096401 10.334140 4.349537 4.350016 7.878334 2.518407 2.514535 10.107040 7.287046 0.000000 4.595258 5.813450 6.857002 8.056276 8.221938 6.911927 3.439321 8.422647 9.463470 9.767312 10.677362 2.169442 3.930771 10.825302 8.255824 1.095488 3.440554 2.181114 9.603669 7.455326 10.173785 8.184760 9.536011 7.641920 9.569524 4.741406 10.091521 11.617889 2.501521 5.023370 11.855243 0.000000 4.631692 4.940526 7.095905 8.395940 6.965789 6.294376 3.432549 6.429838 8.366219 7.430440 9.152759 3.920419 2.166441 8.752106 9.256526 3.438667 1.095708 2.179883 10.612895 9.048322 11.636107 10.232950 11.468695 5.396094 8.944582 5.536250 7.327513 10.225498 5.017540 2.517114 9.576833 4.347629 0.000000 5.334762 6.178198 7.893818 9.197469 8.518303 7.496164 3.926385 8.303121 9.890319 9.480260 10.894423 3.443273 3.448234 10.722952 9.730444 2.182377 2.184552 1.094934 11.118274 9.179130 11.908147 10.127873 11.461221 7.337572 10.255746 5.918606 9.538109 11.928618 4.350678 4.362096 11.644686 2.516193 2.514523 0.000000 6.385650 6.056166 3.860096 2.562627 4.997518 4.802476 7.767976 6.349009 4.281714 6.987265 5.189786 8.325178 8.772154 6.497631 2.166439 9.732715 10.112385 10.554083 1.095037 3.442745 2.191202 3.921731 3.449694 7.049842 3.283396 5.732521 8.057317 5.092965 7.794325 8.602667 7.290499 10.287650 10.923841 11.637653 0.000000 3.682570 4.256431 2.546066 2.794975 5.112019 3.834214 4.707279 6.331686 5.467232 7.567062 6.864810 4.753423 6.013970 7.806561 2.179043 6.079090 7.098606 7.138830 3.447873 1.094257 3.931495 2.184070 3.451495 6.444388 4.858410 2.707340 8.492135 7.352512 4.010489 6.315270 8.866901 6.443735 8.090750 8.149378 4.334914 0.000000 8.032892 8.030004 5.714107 4.577249 7.381148 6.920959 9.309397 8.768159 6.752369 9.488414 7.673570 9.539145 10.501987 9.008181 3.447734 10.899700 11.743295 11.935270 2.173966 3.932804 1.095307 3.446301 2.181005 9.382252 5.713894 7.173760 10.560617 7.486887 8.776264 10.527425 9.782048 11.239213 12.664469 12.974573 2.528965 5.026778 0.000000 6.089823 6.760311 4.907822 4.700358 7.447794 6.273784 6.943508 8.744132 7.551153 9.913244 8.885266 6.633892 8.318654 9.985553 3.444667 7.792119 9.256541 9.037127 3.922961 2.171531 3.443830 1.095994 2.180357 8.923390 6.735361 5.072679 10.885847 9.169292 5.666797 8.740591 11.000168 7.854129 10.302287 9.946285 5.017624 2.518205 4.349356 0.000000 7.907903 8.298024 6.096278 5.354389 8.345010 7.479802 8.967550 9.738594 8.055059 10.707425 9.211170 8.840398 10.305639 10.479615 3.930239 10.078224 11.374119 11.284311 3.439740 3.443440 2.181910 2.183559 1.095602 10.141368 7.064498 6.911604 11.755449 9.225218 7.907690 10.574505 11.382033 10.198536 12.390540 12.239402 4.359502 4.355940 2.514063 2.509490 0.000000 0.2488988 0.1657269 0.0999987 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11986 LenP2D= 37309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.68D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -950.879844887949 -950.579678008126 0.300166879822 -950.762432918156 -0.182754910030 -950.166782421432 0.595650496724 -951.154578632887 -0.987796211455 -951.151068637370 0.003509995518 -951.230771591107 -0.079702953737 -951.233570765600 -0.002799174493 -951.234014408352 -0.000443642753 -951.234268414435 -0.000254006083 -951.234297060532 -0.000028646097 -951.234430562424 -0.000133501892 -951.234428112871 0.000002449553 -951.234431575480 -0.000003462609 -951.234431624424 -0.000000048944 -951.234431679635 -0.000000055211 -951.234431697384 -0.000000017749 -951.234431697679 -0.000000000295 -951.234431697820 -0.000000000141 -951.234431697845 -0.000000000025 -951.234431698 20 9.480058231260e+02 -5.567275413549e+03 1.990125412370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.03430314e-01 -7.40983320e-01 -9.58358413e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012584301 -0.013919389 0.000575477 -0.005610225 0.016603686 -0.003583199 0.006754314 0.010870420 -0.045239195 -0.013775348 -0.015437927 0.041235399 0.010853786 -0.016603898 -0.002865480 0.026143147 0.033827563 0.003148759 -0.009379272 0.007864110 -0.000567191 0.012654460 0.017542401 0.003453380 -0.018554201 -0.000801468 -0.002464751 0.008024973 0.004073802 0.001651033 -0.008348126 0.000318006 -0.000748891 -0.005639776 -0.013036749 -0.002158517 0.005268732 0.019700253 0.003252702 -0.010083813 0.012665858 0.000918079 -0.011990634 -0.019762436 0.006738385 0.001009164 -0.006848756 -0.000785275 0.000918638 0.003616041 0.000779000 0.017803717 -0.002854698 0.001507937 0.012394039 -0.007926610 0.001169432 -0.013074182 0.008737408 0.001610790 0.004242526 -0.007944962 -0.000566358 -0.008120751 0.000351889 -0.000389784 -0.007818845 -0.011978269 -0.002398651 0.004465263 -0.005612566 -0.000390315 -0.000119657 -0.006539018 -0.001710612 -0.003130163 -0.010321975 -0.002558850 0.003668638 0.005064834 0.001342085 -0.006391259 0.000211314 -0.000719616 -0.005218312 -0.005157428 -0.001511049 -0.006998870 0.001447197 -0.000701467 -0.003349357 0.005883714 0.000566683 0.001704232 -0.006145401 -0.000688636 0.003037194 0.005414717 0.001103679 0.006474214 -0.001191537 0.000509513 0.006591408 0.001062238 0.001809448 -0.001038553 0.006267032 0.001302484 0.003443430 -0.005143232 -0.000806495 -0.006089769 0.001023502 -0.000815318 -0.003305062 -0.005319668 -0.001004614 0.045239195 0.010070729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -951.287755264135 -951.287820454875 -0.000065190740 -951.287864426169 -0.000043971294 -951.287852880616 0.000011545553 -951.287864949877 -0.000012069262 -951.287865463837 -0.000000513960 -951.287865538397 -0.000000074560 -951.287865558082 -0.000000019685 -951.287865559053 -0.000000000970 -951.287865559270 -0.000000000217 -951.287865559312 -0.000000000042 -951.287865559 11 9.464827601199e+02 -5.478299595876e+03 1.946987919307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V -14.075431 -14.050580 -14.042857 -14.041274 -9.967952 -9.961706 -9.943566 -9.920089 -9.919714 -9.919030 -9.917989 -9.917250 -9.917026 -9.916695 -9.916218 -9.915149 -9.911147 -9.911034 -9.900318 -9.899323 -9.898110 -9.896649 -9.893184 -0.970738 -0.934911 -0.816717 -0.789250 -0.773904 -0.758481 -0.720974 -0.689315 -0.686606 -0.685125 -0.666132 -0.658965 -0.642817 -0.587684 -0.570687 -0.560629 -0.545791 -0.540548 -0.535726 -0.516484 -0.498154 -0.481910 -0.466817 -0.446697 -0.444690 -0.417802 -0.416306 -0.408224 -0.405210 -0.398523 -0.395702 -0.389972 -0.385345 -0.383946 -0.379568 -0.371116 -0.364333 -0.344352 -0.336174 -0.327500 -0.320654 -0.317793 -0.317102 -0.312885 -0.311872 -0.305262 -0.291555 -0.270574 -0.250098 -0.238779 -0.236279 -0.233147 -0.224905 -0.218064 -0.185599 -0.177307 -0.127223 -0.063502 -0.047701 -0.046185 -0.029076 -0.025253 -0.023257 0.029440 0.053361 0.088563 0.095596 0.096914 0.098347 0.109017 0.117151 0.121672 0.124135 0.126335 0.131066 0.132848 0.137107 0.141476 0.147740 0.150093 0.155341 0.164658 0.172190 0.177161 0.187889 0.189532 0.199083 0.206070 0.214540 0.215494 0.217959 0.227641 0.232030 0.240451 0.257110 0.260944 0.266986 0.268526 0.269538 0.272332 0.276063 0.282234 0.287544 0.297653 0.302662 0.312382 0.323155 0.324203 0.326207 0.329263 0.333840 0.338294 0.341837 0.347634 0.350184 0.354171 0.359705 0.364051 0.370983 0.372959 0.373948 0.376642 0.379438 0.381713 0.387837 0.389147 0.391956 0.398722 0.400489 0.403098 0.406397 0.409198 0.411290 0.417319 0.423864 0.428331 0.429324 0.435582 0.436757 0.446727 0.449198 0.458728 0.465562 0.468590 0.472926 0.478783 0.490844 0.505258 0.513727 0.547007 0.556050 0.567806 0.576293 0.583691 0.591665 0.602977 0.609802 0.613980 0.615359 0.628490 0.630576 0.637291 0.647189 0.651367 0.659912 0.661323 0.673735 0.679928 0.693668 0.696548 0.706964 0.732389 0.778218 0.796554 0.821502 0.835821 0.883773 0.894178 0.900148 0.906815 0.914159 0.927108 0.939100 0.953104 0.956117 0.972689 0.982265 0.995892 0.999023 1.013803 1.014763 1.021226 1.029782 1.065754 1.081911 1.112143 1.119507 1.139845 1.147298 1.165049 1.176937 1.190597 1.222832 1.250230 1.267409 1.276291 1.299148 1.319463 1.363199 1.396601 1.460951 1.471800 1.492633 1.498887 1.563159 1.569750 22.264916 22.269782 22.297145 22.519405 22.529934 22.533132 22.543461 22.548219 22.567105 22.611657 22.623087 22.624364 22.659485 22.662499 22.688512 22.696432 22.756983 22.761389 22.788277 31.436640 31.490665 31.563241 31.593973 22.044172 22.045598 22.045193 22.045613 15.954794 15.956379 15.955084 15.956289 15.955970 15.955110 15.955939 15.954926 15.956268 15.954826 15.954963 15.956073 15.956176 15.955023 15.956102 15.955744 15.955658 15.954493 15.954255 2.010246 2.114021 1.759136 1.565073 1.541372 1.618474 1.815528 1.635144 1.618412 1.632300 1.614903 1.747881 1.828907 1.629203 1.497678 1.470998 1.588876 1.574693 1.503802 1.559209 1.282746 1.338510 1.160592 1.429417 1.333164 1.428395 1.395835 1.296681 1.421807 1.296759 1.357270 1.382833 1.222239 1.190960 1.362246 1.297129 1.214504 1.206219 1.385220 1.407050 1.493217 1.223291 1.039972 1.383463 1.420335 1.463067 1.393797 1.252663 1.959194 1.144631 1.159445 1.312737 1.227352 1.141747 1.972470 1.583918 1.856042 1.567909 1.388055 1.380739 1.411564 1.591236 1.623302 1.896857 1.425143 1.334681 1.734433 1.715869 1.320839 1.250321 1.739598 1.485992 1.279681 1.168320 1.332308 1.251198 1.227495 1.422241 1.272225 1.303782 1.922681 1.551686 1.634561 2.237531 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15915 0.83104 0.83117 0.75901 0.99150 0.96027 1.14155 0.15194 0.15988 0.41682 1.15985 0.83009 0.89551 0.79710 1.00125 1.02440 0.84633 0.08306 0.15205 0.26508 1.15976 0.83023 0.88439 0.79353 0.96207 1.07013 0.86510 0.06709 0.23398 0.29751 1.15995 0.82996 0.89962 0.87252 0.94366 1.04961 0.84364 0.03784 0.22414 0.27729 1.17436 0.81394 0.75535 0.44360 0.92706 0.88104 0.79288 -0.18458 -0.08565 0.20721 1.17431 0.81410 0.76874 0.34462 0.84447 0.88247 0.84625 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0.81405 0.75794 0.54974 0.88663 0.92894 0.78650 0.12283 0.10682 0.21869 1.17438 0.81410 0.75527 0.52731 0.91357 0.89724 0.80036 0.17823 0.02481 0.20983 1.17442 0.81417 0.75685 0.51905 0.91239 0.89989 0.79340 0.15709 -0.02540 0.19924 1.17442 0.81415 0.75660 0.52551 0.89036 0.91617 0.79601 0.03282 0.08323 0.21229 1.17444 0.81416 0.75860 0.53345 0.88863 0.92409 0.78158 0.04619 0.13692 0.18055 0.51380 0.22731 0.51006 0.20175 0.47674 0.20505 0.51646 0.26042 0.51642 0.26058 0.51418 0.25926 0.51093 0.21792 0.51615 0.25716 0.51563 0.25665 0.51544 0.25605 0.51533 0.25331 0.51190 0.23549 0.51265 0.24175 0.51530 0.25236 0.51533 0.25664 0.51525 0.25267 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 N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.402333 -0.054717 -0.163798 -0.138230 0.274779 -0.019418 0.468117 -0.350661 -0.320937 -0.232002 -0.250282 -0.413087 -0.362071 -0.234908 0.202693 -0.188797 -0.188359 -0.257150 -0.346551 -0.295098 -0.201094 -0.201555 -0.238600 0.258886 0.288180 0.318211 0.223121 0.223006 0.226566 0.271153 0.226687 0.227715 0.228511 0.231357 0.252608 0.245604 0.232338 0.228036 0.232078 0.00000 2.51350746e-01 -1.00785826e+00 -1.84055828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6389 -2.5617 -0.4678 2.6813 -111.6061 -112.5711 -141.3411 3.5538 -4.7235 4.4027 10.2333 9.2684 -19.5017 3.5538 -4.7235 4.4027 21.8921 -17.5335 -5.8358 -18.8638 -22.6336 -1.3766 -2.9553 -2.9187 -4.7071 5.2636 -6982.6634 -4972.6428 -472.6952 -236.9190 245.3156 -228.5062 -131.7075 591.0949 -357.3710 -1916.1493 -1514.1225 -1084.0383 -125.4751 144.1346 -113.7780 0 -951.2878656 7.381E-9 2.549E-5 7.6082063,6.890794,-14.4990004,2.6421262,-3.5118404,3.2733008 C01 [X(C19H16N4)] 0.2513507 -1.0078583 -0.1840558 @ 0.000069010 -0.000025682 -0.000011791 0.000024549 0.000017348 -0.000008370 0.000175197 0.000007449 -0.000049244 -0.000151487 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0.000000879 -0.000001297 -0.000004957 -0.000000032 0.000002309 0.000000608 0.000000416 -0.000006420 -0.000001724 -0.000001559 -0.000001279 0.000001863 0.000002992 0.000003034 -0.000000763 -0.000003179 -0.000011673 -0.000003272 0.000002402 0.000003675 0.000001407 -0.000004881 0.000000214 0.000004025 0.000005347 0.000000612 0.000002001 284.2300999999998 AuxInfo=1/0/N:14,18,23,10,11,16,17,21,22,8,9,12,13,19,20,5,7,15,6,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:39NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s3s5;s1;s5;s5;s8;s9;s7;s7;s10s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s8;s9;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000068274 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.2300999999998 0 1 AuxInfo=1/0/N:14,18,23,10,11,16,17,21,22,8,9,12,13,19,20,5,7,15,6,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:39NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s3s5;s1;s5;s5;s8;s9;s7;s7;s10s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s8;s9;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23059.inp" -scrdir="/scratch/" chk=000068274-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068274 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000044 0.077295 0.027699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.147422e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1633.5410376624 262 616 262 79 79 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 39 39 39 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 0 284.2300999999998 AuxInfo=1/0/N:14,18,23,10,11,16,17,21,22,8,9,12,13,19,20,5,7,15,6,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:39NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s3s5;s1;s5;s5;s8;s9;s7;s7;s10s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s8;s9;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.346089 0.000000 2.575675 2.325997 0.000000 3.888125 3.540762 1.318079 0.000000 3.657974 2.420159 2.611433 2.995349 0.000000 2.318480 1.362005 1.401289 2.350178 1.488863 0.000000 1.408929 2.409839 3.978223 5.288651 4.829762 3.632739 0.000000 4.123884 2.785250 3.846430 4.389678 1.427437 2.509975 4.996149 0.000000 4.869696 3.739953 3.159969 2.929209 1.424439 2.560195 6.131341 2.447679 0.000000 5.528613 4.187951 5.064426 5.379344 2.467044 3.812603 6.355024 1.407420 2.826312 0.000000 6.104700 4.873470 4.567950 4.277190 2.462290 3.845732 7.279875 2.815846 1.412538 2.439244 0.000000 2.427826 3.678749 4.743578 5.986490 6.069920 4.742841 1.421292 6.364653 7.296086 7.741273 8.523173 0.000000 2.470528 2.868780 4.939546 6.245676 5.103096 4.228954 1.420468 4.873245 6.492278 6.096183 7.450715 2.463493 0.000000 6.391207 5.065035 5.366767 5.343517 2.857313 4.345289 7.387574 2.449357 2.456008 1.416051 1.412032 8.729349 7.294244 0.000000 4.633249 4.632527 2.312706 1.428856 4.418082 3.622398 5.949504 5.808448 4.268788 6.804980 5.555733 6.353405 7.092114 6.707827 0.000000 3.720173 4.855801 6.134721 7.390107 7.275500 6.029833 2.448510 7.395739 8.559578 8.722287 9.727572 1.409515 2.835289 9.811763 7.753276 0.000000 3.743179 4.275203 6.283105 7.597148 6.493728 5.634032 2.441314 6.165962 7.888042 7.310248 8.807702 2.824711 1.408518 8.567393 8.362289 2.445148 0.000000 4.239863 5.103760 6.800555 8.105602 7.465800 6.411328 2.831452 7.320348 8.827829 8.543338 9.863058 2.451341 2.457808 9.749410 8.662707 1.415046 1.416713 0.000000 5.995025 5.884713 3.574845 2.403540 5.251688 4.749100 7.328855 6.648975 4.762903 7.459345 5.849221 7.732085 8.446524 7.124143 1.422539 9.129556 9.735171 10.050600 0.000000 4.515159 4.897784 2.817440 2.537627 5.305549 4.209727 5.649146 6.630730 5.402073 7.765981 6.753347 5.757207 6.931612 7.828488 1.425908 7.100222 8.072420 8.157823 2.461893 0.000000 7.008337 7.077004 4.759483 3.714109 6.635191 6.031254 8.264303 8.036683 6.156511 8.867049 7.215431 8.471654 9.478191 8.513995 2.455842 9.830632 10.701675 10.871711 1.409438 2.837498 0.000000 5.795459 6.279921 4.217562 3.796344 6.673290 5.613689 6.822825 8.017828 6.656344 9.121610 7.958319 6.723912 8.160201 9.104913 2.450504 7.988451 9.219201 9.156274 2.827065 1.407208 2.452794 0.000000 6.927636 7.248936 5.019324 4.259170 7.249991 6.395898 8.048408 8.643022 6.983404 9.617140 8.166175 8.033171 9.355890 9.414832 2.834642 9.323685 10.474552 10.472689 2.446744 2.453297 1.415533 1.418690 0.000000 3.654588 2.404791 4.080434 4.884339 2.174725 2.690221 4.276957 1.093677 3.434916 2.175985 3.909500 5.676887 3.956108 3.442503 6.248168 6.586994 5.186020 6.390387 7.229972 6.891863 8.579794 8.294679 9.053023 0.000000 5.033836 4.109754 2.863648 2.230125 2.175401 2.782346 6.386917 3.436185 1.090721 3.916910 2.178180 7.410842 6.954443 3.443963 3.410076 8.744107 8.361055 9.172180 3.767125 4.629146 5.138645 5.792189 6.010644 4.334813 0.000000 1.035834 2.035098 2.116316 3.344711 3.942190 2.463468 2.137567 4.697384 4.952147 6.092263 6.292049 2.642111 3.409735 6.785150 3.833490 4.045728 4.576250 4.840687 5.217970 3.556095 6.126754 4.793864 5.954392 4.411702 4.891475 0.000000 6.120072 4.813157 5.998229 6.410747 3.455552 4.679075 6.759343 2.169623 3.922298 1.096014 3.435051 8.168479 6.281221 2.181747 7.839510 9.019730 7.365065 8.675451 8.525712 8.753765 9.933580 10.125649 10.662633 2.502756 5.012859 6.799162 0.000000 7.027848 5.850580 5.240215 4.705408 3.449472 4.727031 8.255133 3.911888 2.170113 3.435177 1.096061 9.453729 8.493199 2.177266 5.826965 10.695246 9.860541 10.886979 5.875555 7.101911 7.167022 8.193622 8.229907 5.005526 2.500155 7.115772 4.345082 0.000000 2.650308 3.995338 4.491608 5.621230 6.247194 4.813099 2.186845 6.762004 7.347439 8.166103 8.658036 1.097131 3.456569 9.028809 5.757284 2.179253 3.921833 3.446220 7.102651 4.998596 7.708276 5.834315 7.159015 6.209141 7.303737 2.416830 8.706751 9.515627 0.000000 2.702236 2.547759 4.834117 6.083475 4.449285 3.857938 2.172833 3.999641 5.849734 5.132550 6.671054 3.446454 1.092811 6.382003 7.105128 3.927921 2.189015 3.456127 8.403973 7.149096 9.543219 8.460588 9.572407 3.029896 6.446241 3.733335 5.246624 7.737548 4.349130 0.000000 7.464410 6.130492 6.446926 6.355264 3.953173 5.441073 8.420228 3.442867 3.449190 2.185066 2.182422 9.779312 8.244183 1.095861 7.686974 10.827456 9.472267 10.699242 7.997550 8.849842 9.365976 10.096402 10.334140 4.349538 4.350016 7.878335 2.518407 2.514535 10.107041 7.287046 0.000000 4.595258 5.813450 6.857002 8.056276 8.221938 6.911927 3.439321 8.422647 9.463470 9.767312 10.677362 2.169442 3.930772 10.825302 8.255824 1.095487 3.440554 2.181114 9.603669 7.455326 10.173785 8.184759 9.536011 7.641921 9.569524 4.741405 10.091521 11.617889 2.501521 5.023371 11.855244 0.000000 4.631692 4.940525 7.095905 8.395940 6.965790 6.294376 3.432550 6.429838 8.366220 7.430441 9.152759 3.920418 2.166442 8.752106 9.256526 3.438667 1.095708 2.179883 10.612895 9.048322 11.636106 10.232950 11.468695 5.396095 8.944583 5.536250 7.327514 10.225498 5.017539 2.517115 9.576834 4.347629 0.000000 5.334762 6.178199 7.893818 9.197469 8.518304 7.496164 3.926385 8.303122 9.890320 9.480261 10.894423 3.443273 3.448235 10.722953 9.730445 2.182377 2.184552 1.094935 11.118275 9.179130 11.908147 10.127873 11.461221 7.337573 10.255747 5.918607 9.538109 11.928618 4.350678 4.362097 11.644687 2.516193 2.514523 0.000000 6.385651 6.056167 3.860096 2.562627 4.997517 4.802476 7.767976 6.349009 4.281714 6.987264 5.189786 8.325179 8.772154 6.497630 2.166439 9.732716 10.112385 10.554083 1.095037 3.442746 2.191202 3.921732 3.449694 7.049842 3.283396 5.732522 8.057316 5.092965 7.794325 8.602668 7.290499 10.287651 10.923841 11.637653 0.000000 3.682569 4.256431 2.546066 2.794975 5.112019 3.834213 4.707278 6.331686 5.467232 7.567062 6.864810 4.753423 6.013970 7.806561 2.179044 6.079090 7.098605 7.138830 3.447874 1.094258 3.931495 2.184071 3.451496 6.444388 4.858411 2.707340 8.492135 7.352512 4.010489 6.315270 8.866902 6.443735 8.090750 8.149378 4.334915 0.000000 8.032893 8.030005 5.714108 4.577250 7.381149 6.920960 9.309397 8.768160 6.752370 9.488414 7.673571 9.539145 10.501987 9.008181 3.447735 10.899701 11.743295 11.935270 2.173966 3.932804 1.095308 3.446301 2.181005 9.382253 5.713895 7.173760 10.560617 7.486887 8.776264 10.527425 9.782049 11.239214 12.664470 12.974574 2.528966 5.026779 0.000000 6.089822 6.760311 4.907822 4.700358 7.447794 6.273783 6.943508 8.744131 7.551153 9.913243 8.885266 6.633891 8.318654 9.985552 3.444667 7.792119 9.256541 9.037127 3.922961 2.171531 3.443830 1.095993 2.180358 8.923390 6.735361 5.072678 10.885846 9.169292 5.666796 8.740591 11.000168 7.854128 10.302287 9.946285 5.017624 2.518205 4.349356 0.000000 7.907903 8.298025 6.096278 5.354390 8.345011 7.479802 8.967550 9.738595 8.055060 10.707426 9.211170 8.840399 10.305639 10.479615 3.930239 10.078225 11.374120 11.284311 3.439741 3.443441 2.181910 2.183560 1.095602 10.141369 7.064499 6.911605 11.755449 9.225218 7.907690 10.574506 11.382034 10.198537 12.390541 12.239403 4.359502 4.355940 2.514063 2.509491 0.000000 C19H16N4 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 0 284.2300999999998 AuxInfo=1/0/N:14,18,23,10,11,16,17,21,22,8,9,12,13,19,20,5,7,15,6,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:39NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;;s2s3s5;s1;s5;s5;s8;s9;s7;s7;s10s11;s4;s12;s13;s16s17;s15;s15;s19;s20;s21s22;s8;s9;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2488987 0.1657269 0.0999987 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= 14535 NPrTT= 75222 LenC2= 11986 LenP2D= 37309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.68D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -950.963025040520 -951.043783393555 -0.080758353035 -951.032273233927 0.011510159628 -950.757738386963 0.274534846964 -951.248473059238 -0.490734672274 -951.240649594417 0.007823464821 -951.258208395923 -0.017558801506 -951.286904838832 -0.028696442909 -951.287713875174 -0.000809036342 -951.287829671580 -0.000115796406 -951.287849157635 -0.000019486055 -951.287839465713 0.000009691922 -951.287837150542 0.000002315171 -951.287839729801 -0.000002579259 -951.287839809009 -0.000000079208 -951.287839933135 -0.000000124126 -951.287839942188 -0.000000009053 -951.287839942667 -0.000000000479 -951.287839942734 -0.000000000067 -951.287839942749 -0.000000000015 -951.287839943 20 9.464829624463e+02 -5.478299921865e+03 1.946988081814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629102. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.72D+03 6.23D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 2.25D+03 9.91D+00. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 7.32D+00 2.29D-01. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.30D-03 4.09D-03. 96 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 8.83D-07 6.94D-05. 16 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 7.48D-11 6.19D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 5.67D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 582 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.040 -7.019 354.044 -3.133 -3.363 92.824 1377.892 -14.801 672.365 -11.039 -10.477 145.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3591.300S Thu Jun 1 15:48:55 2017 -14.07543 -14.05058 -14.04285 -14.04127 -9.96795 -9.96171 -9.94357 -9.92008 -9.91971 -9.91904 -9.91798 -9.91725 -9.91703 -9.91669 -9.91621 -9.91515 -9.91115 -9.91104 -9.90031 -9.89932 -9.89810 -9.89664 -9.89318 -0.97074 -0.93491 -0.81672 -0.78925 -0.77390 -0.75848 -0.72097 -0.68931 -0.68661 -0.68513 -0.66613 -0.65897 -0.64282 -0.58768 -0.57069 -0.56063 -0.54579 -0.54055 -0.53572 -0.51648 -0.49815 -0.48190 -0.46681 -0.44669 -0.44469 -0.41780 -0.41630 -0.40822 -0.40521 -0.39853 -0.39570 -0.38997 -0.38534 -0.38395 -0.37957 -0.37112 -0.36433 -0.34435 -0.33617 -0.32750 -0.32065 -0.31779 -0.31709 -0.31289 -0.31187 -0.30526 -0.29155 -0.27057 -0.25010 -0.23878 -0.23628 -0.23315 -0.22491 -0.21807 -0.18560 -0.17731 -0.12722 -0.06350 -0.04770 -0.04619 -0.02908 -0.02526 -0.02326 0.02944 0.05336 0.08857 0.09560 0.09691 0.09835 0.10903 0.11715 0.12167 0.12413 0.12633 0.13106 0.13285 0.13710 0.14147 0.14774 0.15009 0.15534 0.16465 0.17219 0.17716 0.18788 0.18953 0.19908 0.20606 0.21454 0.21548 0.21795 0.22764 0.23203 0.24045 0.25710 0.26095 0.26699 0.26853 0.26956 0.27235 0.27609 0.28224 0.28756 0.29766 0.30272 0.31238 0.32314 0.32419 0.32621 0.32926 0.33386 0.33829 0.34181 0.34763 0.35019 0.35416 0.35970 0.36406 0.37099 0.37297 0.37395 0.37666 0.37945 0.38173 0.38784 0.38914 0.39197 0.39872 0.40048 0.40310 0.40644 0.40927 0.41131 0.41736 0.42386 0.42833 0.42933 0.43558 0.43674 0.44673 0.44921 0.45874 0.46558 0.46860 0.47293 0.47880 0.49084 0.50527 0.51373 0.54703 0.55605 0.56783 0.57631 0.58369 0.59170 0.60299 0.60980 0.61399 0.61537 0.62850 0.63058 0.63729 0.64718 0.65136 0.65993 0.66132 0.67365 0.67995 0.69367 0.69655 0.70694 0.73239 0.77820 0.79656 0.82150 0.83581 0.88377 0.89418 0.90014 0.90681 0.91415 0.92711 0.93908 0.95311 0.95610 0.97267 0.98226 0.99591 0.99906 1.01381 1.01477 1.02123 1.02977 1.06574 1.08189 1.11213 1.11950 1.13987 1.14729 1.16504 1.17694 1.19059 1.22283 1.25024 1.26742 1.27629 1.29915 1.31946 1.36324 1.39660 1.46096 1.47181 1.49263 1.49892 1.56315 1.56976 22.26491 22.26979 22.29715 22.51941 22.52993 22.53314 22.54347 22.54822 22.56711 22.61166 22.62309 22.62437 22.65949 22.66250 22.68852 22.69644 22.75699 22.76139 22.78828 31.43664 31.49067 31.56324 31.59397 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 N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.402407 -0.054777 -0.163687 -0.138273 0.274895 -0.019334 0.468115 -0.350733 -0.321060 -0.232050 -0.250232 -0.413195 -0.361992 -0.234920 0.202670 -0.188737 -0.188396 -0.257160 -0.346643 -0.295043 -0.201063 -0.201628 -0.238590 0.258943 0.288234 0.318208 0.223130 0.222977 0.226605 0.271145 0.226691 0.227696 0.228534 0.231364 0.252628 0.245625 0.232313 0.228069 0.232076 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 22 23 N N N N C C C C C C C C C C C C C C C C C C C -0.084199 -0.054777 -0.163687 -0.138273 0.274895 -0.019334 0.468115 -0.091790 -0.032825 -0.008920 -0.027256 -0.186589 -0.090846 -0.008229 0.202670 0.038959 0.040138 -0.025796 -0.094014 -0.049418 0.031250 0.026441 -0.006514 0.00000 -3.38814245e-02 -1.05430637e+00 8.97095847e-03 5.23039691e+02 -7.01870406e+00 3.54043965e+02 -3.13280013e+00 -3.36346437e+00 9.28240692e+01 -9.4630 -0.0008 -0.0004 0.0002 0.7521 3.3805 6.4788 20.6169 32.7261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.8318 20.5849 32.7214 38.3706 45.8332 68.6302 92.6886 136.8129 158.4109 191.9802 221.0323 228.8107 259.0558 275.0900 280.6927 300.4834 402.1274 406.6476 407.4160 417.3044 440.5276 464.3293 502.0026 510.9751 533.9290 583.3677 610.3298 612.7725 617.4196 648.5266 649.3946 688.5828 691.0167 691.7805 699.4833 763.9399 773.3273 781.5710 790.0859 826.8839 845.1690 853.7901 858.1674 860.0921 882.5290 908.3621 932.2933 939.6102 970.5907 980.2649 982.9263 984.9337 986.9968 989.5471 991.9128 996.7937 999.9967 1014.4751 1018.5597 1022.6206 1061.8681 1077.4787 1082.8436 1085.7663 1138.9631 1170.4008 1170.5059 1171.4142 1176.1502 1178.1425 1190.2197 1212.0799 1266.4753 1271.6987 1302.0483 1316.0164 1326.8858 1342.1054 1376.4327 1386.6662 1390.1460 1419.0920 1435.0413 1442.0717 1449.2472 1463.2386 1478.0965 1483.5383 1500.3772 1577.6657 1580.2481 1593.0033 1599.5221 1609.5789 1610.0479 3121.3730 3122.9973 3128.5430 3134.9383 3135.1974 3139.1308 3147.1882 3153.3127 3153.9647 3163.8889 3166.6042 3168.8187 3171.7967 3182.8176 3189.7047 3323.4774 3.7941 3.7754 3.9824 5.4134 5.2016 5.2487 5.7273 4.9131 5.3508 5.4163 5.6266 5.8490 7.3932 5.7995 5.2316 4.6312 2.8761 2.8945 2.9024 6.4910 6.7908 3.7449 3.2150 3.1271 6.6020 7.1838 6.5286 6.5047 6.4174 6.4023 5.1085 5.7574 1.7941 1.9614 1.7934 1.7298 1.9640 2.2556 3.6485 1.2692 1.2615 2.1765 1.2525 2.1535 3.9077 1.4547 1.4579 1.4326 1.3639 1.5985 5.9435 3.7070 2.5258 1.9422 1.3416 1.3304 1.3332 2.1056 2.2330 2.8723 2.5017 1.6382 1.6204 1.6187 2.1238 1.0626 1.0855 1.0594 1.3213 1.3601 1.1460 2.9286 2.9936 2.5132 1.4664 1.4767 1.4546 4.4739 6.8683 7.4703 8.0745 3.7748 2.3052 2.3810 2.9121 2.2299 2.2314 2.5592 2.7233 6.0619 6.1146 6.1339 6.2186 6.1288 6.0359 1.0876 1.0849 1.0852 1.0900 1.0872 1.0885 1.0934 1.0926 1.0958 1.0952 1.0983 1.0967 1.1007 1.0963 1.0947 1.0738 0.0001 0.0009 0.0025 0.0047 0.0064 0.0146 0.0290 0.0542 0.0791 0.1176 0.1620 0.1804 0.2923 0.2586 0.2429 0.2464 0.2740 0.2820 0.2838 0.6660 0.7765 0.4757 0.4774 0.4811 1.1089 1.4404 1.4329 1.4390 1.4413 1.5865 1.2693 1.6084 0.5048 0.5530 0.5170 0.5948 0.6920 0.8118 1.3419 0.5113 0.5309 0.9348 0.5435 0.9386 1.7932 0.7072 0.7466 0.7452 0.7570 0.9050 3.3833 2.1188 1.4497 1.1205 0.7777 0.7788 0.7855 1.2768 1.3649 1.7697 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