Gaussian 09 GINC-KIMIK2131 CBGUSER 000063463 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2334999999998 0 1 AuxInfo=1/0/N:16,18,19,20,17,23,14,21,13,15,12,24,22,10,11,7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:39O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;s5;s6;s5;s7;s10;s9;s10;s12;s14s17;s13;s15s19;s11;s4s11;s21;s4s23;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26842.inp" -scrdir="/scratch/" chk=000063463.chk nprocshared=8 mem=31GB #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 000063463 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 16 14 14 14 12 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 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 4 4 5 5 6 7 7 7 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 21 21 22 23 23 24 8 5 6 8 6 9 22 24 10 12 11 8 9 13 15 14 16 21 22 17 25 19 26 18 27 20 28 29 30 31 18 32 33 20 34 35 23 36 37 24 38 39 1.2289 1.4401 1.412 1.4106 1.2982 1.3981 1.3519 1.352 1.3897 1.39 1.4829 1.4784 1.395 1.4003 1.4001 1.3949 1.4943 1.3851 1.3802 1.3949 1.0867 1.3941 1.0864 1.3949 1.0868 1.3955 1.0874 1.0949 1.0956 1.0929 1.3948 1.0861 1.086 1.3925 1.086 1.086 1.3905 1.0856 1.0855 1.3855 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 22 2 2 10 2 2 3 8 8 9 1 1 2 3 3 7 5 5 14 6 6 21 5 5 17 7 7 19 10 10 18 9 9 20 10 10 10 29 29 30 12 12 18 14 14 17 13 13 20 15 15 19 11 11 23 4 4 11 21 21 24 4 4 23 2 2 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 8 8 9 24 10 12 12 3 11 11 9 13 13 2 7 7 7 15 15 14 16 16 21 22 22 17 25 25 19 26 26 18 27 27 20 28 28 29 30 31 30 31 31 18 32 32 17 33 33 20 34 34 19 35 35 23 36 36 11 37 37 24 38 38 23 39 39 122.1862 116.9378 120.7567 118.9769 116.3693 120.5065 118.7824 120.7112 123.6202 120.2845 115.9981 118.8372 120.5125 120.6321 126.2641 118.1959 115.4583 122.2169 118.8176 118.9504 119.6485 121.5113 118.8403 120.66 120.6829 118.6571 119.6411 120.9519 119.4069 119.8316 121.3969 118.7711 120.0007 120.9386 119.0606 120.634 120.1915 119.174 110.0792 111.524 111.8338 107.6529 108.9792 106.6115 120.0041 119.9974 119.9985 119.9945 120.0133 119.9922 119.9786 120.0074 120.0139 119.9732 119.9835 120.0432 119.3608 121.1913 119.4452 123.6637 114.7722 121.5642 117.9103 121.0037 121.086 124.0389 115.1813 120.7797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 6 6 8 8 5 5 8 8 5 5 6 6 9 9 6 6 24 24 22 22 2 2 12 12 2 2 10 10 2 2 3 3 9 9 13 13 8 8 13 13 8 8 9 9 3 3 7 7 5 5 16 16 5 5 5 14 14 14 6 6 22 22 6 6 21 21 5 5 25 25 7 7 26 26 10 10 27 27 9 9 28 28 12 12 32 32 13 13 34 34 11 11 36 36 21 21 38 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 5 5 5 5 6 6 6 6 8 8 8 8 6 6 9 9 22 22 24 24 10 10 10 10 12 12 12 12 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 21 21 21 21 22 22 22 22 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 10 12 10 12 3 11 3 11 1 7 1 7 2 11 7 15 11 37 23 39 14 16 14 16 17 25 17 25 21 22 21 22 1 2 1 2 3 15 3 15 19 26 19 26 20 28 20 28 18 27 18 27 29 30 31 29 30 31 23 36 23 36 4 37 4 37 18 32 18 32 20 34 20 34 17 33 17 33 19 35 19 35 14 33 14 33 15 35 15 35 24 38 24 38 4 39 4 39 90.0362 -89.9984 -86.0195 93.9459 -171.9196 11.8121 3.9883 -172.28 -2.8192 173.814 -178.9348 -2.3016 -1.9888 174.4262 -1.5254 179.901 0.0006 179.9798 -0.007 -179.9689 179.9675 0.0183 0.0028 -179.9464 -179.9721 -0.1427 -0.0067 179.8227 -93.4556 86.5477 90.0014 -89.9953 175.9789 -0.9412 -2.4784 -179.3985 2.9426 -178.4857 -178.6021 -0.0303 178.4773 -1.2999 0.0478 -179.7293 178.6803 -1.0672 0.0594 -179.688 -0.0018 -179.894 179.9487 0.0565 73.4216 -167.156 -47.8761 -106.528 12.8944 132.1744 -179.9916 -0.6018 0.0051 179.3949 179.9968 0.019 0.0001 -179.9777 0.0097 179.9696 -179.8223 0.1376 -0.0938 -179.969 179.6891 -0.186 0.0048 -179.9761 179.899 -0.0819 -0.1061 -179.97 179.6439 -0.22 -0.0088 179.9721 -179.9687 0.0122 0.1228 179.9866 179.998 -0.1382 -0.0107 179.8716 -179.4113 0.471 0.0121 179.972 -179.8702 0.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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= 15225 NPrTT= 79155 LenC2= 13514 LenP2D= 43457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.98D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00420 0.00931 0.01352 0.01580 0.01684 0.01780 0.01845 0.02007 0.02043 0.02104 0.02116 0.02121 0.02123 0.02147 0.02156 0.02158 0.02162 0.02165 0.02169 0.02174 0.02181 0.02195 0.02219 0.02250 0.02255 0.02297 0.02309 0.02323 0.02350 0.02402 0.02705 0.04035 0.06104 0.07126 0.07368 0.13963 0.15815 0.15910 0.15995 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16013 0.16035 0.16049 0.16059 0.16098 0.18353 0.21988 0.22002 0.22022 0.22526 0.22705 0.23128 0.23329 0.23617 0.24342 0.24609 0.24849 0.24896 0.25007 0.25240 0.25534 0.28881 0.29204 0.33126 0.33325 0.34179 0.34359 0.34570 0.35087 0.35188 0.35201 0.35224 0.35242 0.35269 0.35278 0.35285 0.35302 0.35340 0.35376 0.35526 0.35695 0.39303 0.39954 0.41251 0.42004 0.42427 0.43439 0.44047 0.45200 0.45331 0.45560 0.46042 0.46283 0.46442 0.46518 0.46694 0.47466 0.47931 0.48487 0.48787 0.53168 0.53930 0.54423 0.64420 0.88646 RFO step: Lambda=-3.99856007D-08. 1 2 0.00104792 0.00000049 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.38849 2.76406 2.68346 2.73417 2.50926 2.64969 2.57363 2.58421 2.68517 2.66920 2.81874 2.78373 2.70332 2.68192 2.68917 2.67935 2.86218 2.68001 2.68899 2.66475 2.06965 2.65449 2.06878 2.66927 2.07178 2.65357 2.06738 2.08877 2.08448 2.09046 2.67067 2.06896 2.07024 2.69225 2.06927 2.07016 2.66514 2.06546 2.06844 2.67061 2.06761 2.07089 2.12624 2.03136 2.11799 2.07880 2.04853 2.10522 2.05595 2.12170 2.15002 2.09957 2.03357 2.09042 2.09437 2.09797 2.10524 2.17682 2.00080 2.12609 2.07365 2.08328 2.04682 2.13005 2.10627 2.16662 2.06099 2.05352 2.09605 2.08281 2.10432 2.09231 2.06478 2.12607 2.12428 2.07027 2.08862 2.09314 2.06162 2.12841 1.91455 1.94009 1.95908 1.89300 1.86405 1.89040 2.08390 2.09442 2.10484 2.09352 2.09269 2.09697 2.09533 2.09602 2.09184 2.10434 2.09033 2.08851 2.07817 2.11057 2.09432 2.16215 2.03535 2.08562 2.07660 2.10810 2.09848 2.14731 2.02224 2.11361 2.02028 -1.14774 -1.25177 1.86339 2.93936 -0.20976 -0.06535 3.06872 0.13911 -2.97655 -3.13227 0.03525 0.03173 -3.10260 0.02864 -3.13284 -0.01028 3.11843 -0.00157 -3.13523 3.12737 -0.00482 0.01322 -3.11897 -3.13049 0.00860 -0.01559 3.12350 -0.75359 2.45869 2.38096 -0.68994 -3.09297 0.02148 0.01734 3.13178 -0.05506 3.10653 3.11789 -0.00372 -3.10835 0.02589 0.00182 3.13606 -3.12030 0.01491 0.00191 3.13711 -0.00497 -3.14156 3.12737 -0.00923 1.32024 -2.86947 -0.74911 -1.81164 0.28183 2.40220 -3.07754 0.04692 -0.00636 3.11811 3.08984 -0.03852 0.01429 -3.11406 0.00918 -3.13887 -3.12988 0.00526 0.00187 -3.14111 -3.13211 0.00810 -0.00095 -3.13959 3.13560 -0.00304 0.00177 3.14041 -3.13318 0.00546 -0.00109 3.13755 -3.13618 0.00246 -0.00370 3.14084 3.13928 0.00063 -0.00433 3.13264 -3.12896 0.00801 0.00877 -3.14116 -3.12823 0.00502 -0.00001 0.00000 -0.00004 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00011 0.00017 0.00004 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00007 -0.00009 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00005 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00005 -0.00007 0.00000 -0.00006 0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00006 0.00013 -0.00007 0.00006 -0.00002 -0.00004 -0.00004 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-0.00004 0.00001 -0.00013 0.00017 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00014 -0.00011 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00009 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00007 0.00005 0.00005 -0.00010 -0.00001 -0.00010 0.00007 0.00003 0.00006 -0.00007 0.00001 0.00004 -0.00003 -0.00001 -0.00007 0.00017 -0.00009 0.00006 -0.00002 -0.00003 -0.00005 0.00000 0.00005 0.00010 -0.00012 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00007 0.00004 0.00002 -0.00003 0.00000 0.00003 -0.00008 0.00004 -0.00008 0.00000 0.00002 -0.00003 0.00004 0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00028 -0.00016 0.00002 0.00014 0.00083 0.00095 0.00052 0.00064 -0.00042 -0.00085 -0.00013 -0.00057 0.00002 -0.00009 -0.00047 -0.00043 0.00009 -0.00032 -0.00004 -0.00026 0.00022 0.00039 0.00010 0.00027 -0.00018 -0.00019 -0.00006 -0.00007 -0.00039 -0.00047 -0.00028 -0.00036 -0.00031 0.00014 -0.00015 0.00030 0.00037 0.00034 0.00022 0.00018 -0.00029 -0.00027 -0.00013 -0.00011 -0.00012 -0.00009 -0.00009 -0.00005 -0.00004 -0.00006 -0.00021 -0.00023 0.00032 0.00022 0.00031 0.00050 0.00040 0.00049 0.00004 0.00023 0.00011 0.00030 -0.00005 0.00037 -0.00012 0.00030 -0.00004 -0.00006 -0.00003 -0.00005 -0.00002 -0.00005 -0.00004 -0.00008 -0.00005 -0.00004 -0.00004 -0.00002 -0.00006 -0.00008 -0.00009 -0.00011 0.00010 0.00008 0.00012 0.00010 0.00011 0.00013 0.00015 0.00017 -0.00008 -0.00004 -0.00026 -0.00023 0.00004 0.00027 0.00001 0.00023 2.38845 2.76407 2.68333 2.73434 2.50925 2.64972 2.57361 2.58423 2.68520 2.66917 2.81889 2.78362 2.70333 2.68196 2.68918 2.67935 2.86216 2.67992 2.68903 2.66476 2.06965 2.65447 2.06879 2.66927 2.07179 2.65356 2.06738 2.08878 2.08450 2.09043 2.67065 2.06896 2.07024 2.69225 2.06927 2.07016 2.66516 2.06547 2.06844 2.67058 2.06762 2.07089 2.12617 2.03142 2.11804 2.07870 2.04852 2.10512 2.05602 2.12174 2.15008 2.09950 2.03358 2.09046 2.09434 2.09796 2.10517 2.17699 2.00071 2.12615 2.07362 2.08324 2.04677 2.13005 2.10632 2.16672 2.06086 2.05355 2.09604 2.08279 2.10435 2.09233 2.06471 2.12612 2.12431 2.07024 2.08863 2.09317 2.06154 2.12846 1.91447 1.94008 1.95910 1.89297 1.86409 1.89046 2.08390 2.09441 2.10486 2.09353 2.09267 2.09699 2.09530 2.09603 2.09185 2.10435 2.09031 2.08852 2.07816 2.11060 2.09430 2.16213 2.03534 2.08564 2.07661 2.10806 2.09851 2.14731 2.02224 2.11361 2.02000 -1.14790 -1.25175 1.86353 2.94019 -0.20881 -0.06483 3.06936 0.13869 -2.97740 -3.13241 0.03468 0.03175 -3.10270 0.02817 -3.13327 -0.01019 3.11811 -0.00162 -3.13549 3.12760 -0.00443 0.01332 -3.11871 -3.13067 0.00841 -0.01565 3.12343 -0.75399 2.45822 2.38068 -0.69030 -3.09328 0.02161 0.01719 3.13208 -0.05468 3.10686 3.11810 -0.00354 -3.10864 0.02563 0.00170 3.13596 -3.12042 0.01482 0.00182 3.13706 -0.00501 3.14156 3.12716 -0.00946 1.32056 -2.86925 -0.74879 -1.81115 0.28223 2.40269 -3.07750 0.04716 -0.00624 3.11841 3.08979 -0.03815 0.01417 -3.11376 0.00914 -3.13893 -3.12990 0.00521 0.00185 -3.14117 -3.13215 0.00802 -0.00100 -3.13963 3.13557 -0.00307 0.00171 3.14034 -3.13327 0.00535 -0.00099 3.13763 -3.13606 0.00256 -0.00359 3.14097 3.13943 0.00080 -0.00441 3.13260 -3.12923 0.00778 0.00881 -3.14090 -3.12822 0.00525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.004430 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.780185e-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 2 2 2 3 3 4 4 5 5 6 7 7 7 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 21 21 22 23 23 24 8 5 6 8 6 9 22 24 10 12 11 8 9 13 15 14 16 21 22 17 25 19 26 18 27 20 28 29 30 31 18 32 33 20 34 35 23 36 37 24 38 39 1.2639 1.4627 1.42 1.4469 1.3278 1.4022 1.3619 1.3675 1.4209 1.4125 1.4916 1.4731 1.4305 1.4192 1.423 1.4179 1.5146 1.4182 1.423 1.4101 1.0952 1.4047 1.0948 1.4125 1.0963 1.4042 1.094 1.1053 1.1031 1.1062 1.4133 1.0948 1.0955 1.4247 1.095 1.0955 1.4103 1.093 1.0946 1.4132 1.0941 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 22 2 2 10 2 2 3 8 8 9 1 1 2 3 3 7 5 5 14 6 6 21 5 5 17 7 7 19 10 10 18 9 9 20 10 10 10 29 29 30 12 12 18 14 14 17 13 13 20 15 15 19 11 11 23 4 4 11 21 21 24 4 4 23 2 2 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 8 8 9 24 10 12 12 3 11 11 9 13 13 2 7 7 7 15 15 14 16 16 21 22 22 17 25 25 19 26 26 18 27 27 20 28 28 29 30 31 30 31 31 18 32 32 17 33 33 20 34 34 19 35 35 23 36 36 11 37 37 24 38 38 23 39 39 121.8248 116.3886 121.3517 119.1064 117.3723 120.6204 117.7971 121.5646 123.1869 120.2968 116.515 119.772 119.9987 120.2048 120.6213 124.7228 114.6375 121.8161 118.8113 119.363 117.2743 122.043 120.6804 124.138 118.0858 117.6581 120.0945 119.3364 120.5689 119.8803 118.3033 121.815 121.7124 118.6177 119.6693 119.9279 118.122 121.949 109.6957 111.1587 112.2468 108.4612 106.8023 108.3122 119.3989 120.0015 120.5985 119.9499 119.9021 120.1478 120.0535 120.093 119.8534 120.5699 119.7672 119.6626 119.0704 120.9268 119.9955 123.8819 116.6169 119.4971 118.9803 120.785 120.2342 123.0318 115.8657 121.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 8 8 5 5 8 8 5 5 6 6 9 9 6 6 24 24 22 22 2 2 12 12 2 2 10 10 2 2 3 3 9 9 13 13 8 8 13 13 8 8 9 9 3 3 7 7 5 5 16 16 5 5 5 14 14 14 6 6 22 22 6 6 21 21 5 5 25 25 7 7 26 26 10 10 27 27 9 9 28 28 12 12 32 32 13 13 34 34 11 11 36 36 21 21 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 5 5 5 5 6 6 6 6 8 8 8 8 6 6 9 9 22 22 24 24 10 10 10 10 12 12 12 12 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 21 21 21 21 22 22 22 22 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 10 12 10 12 3 11 3 11 1 7 1 7 2 11 7 15 11 37 23 39 14 16 14 16 17 25 17 25 21 22 21 22 1 2 1 2 3 15 3 15 19 26 19 26 20 28 20 28 18 27 18 27 29 30 31 29 30 31 23 36 23 36 4 37 4 37 18 32 18 32 20 34 20 34 17 33 17 33 19 35 19 35 14 33 14 33 15 35 15 35 24 38 24 38 4 39 4 115.7537 -65.7607 -71.7211 106.7645 168.4128 -12.0183 -3.7442 175.8247 7.9707 -170.5437 -179.466 2.0195 1.818 -177.766 1.6409 -179.4984 -0.5887 178.6728 -0.0902 -179.6354 179.1854 -0.2762 0.7576 -178.704 -179.3639 0.4927 -0.8934 178.9632 -43.1778 140.8724 136.419 -39.5308 -177.2141 1.2305 0.9935 179.438 -3.1545 177.9909 178.6417 -0.2129 -178.0952 1.4836 0.1045 179.6833 -178.78 0.8541 0.1092 179.7433 -0.2845 180.0017 179.1849 -0.529 75.644 -164.4087 -42.9206 -103.7995 16.1477 137.6358 -176.3301 2.6886 -0.3643 178.6544 177.0346 -2.2069 0.8189 -178.4225 0.5262 -179.844 -179.3287 0.3012 0.107 -179.9724 -179.4565 0.464 -0.0542 -179.8853 179.6567 -0.1744 0.1016 179.9325 -179.5181 0.3128 -0.0623 179.7684 -179.6899 0.1409 -0.212 179.9569 179.8673 0.0362 -0.2483 179.4871 -179.2763 0.4591 0.5026 -179.9754 -179.2342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85921 0.97088 0.84543 1.31524 1.06301 1.02631 0.42631 0.20511 0.36146 1.15918 0.83087 0.81715 0.79335 0.98611 0.97817 1.13475 0.12520 0.07131 0.43796 1.15967 0.83029 0.88374 0.72697 0.92767 1.15075 0.88471 -0.15881 0.29207 0.28163 1.15979 0.83029 0.89567 0.73164 0.92978 0.87699 1.11633 0.02663 0.21111 0.20141 1.17426 0.81386 0.75756 0.34168 0.81204 0.84649 0.95825 -0.04510 0.08279 -0.10874 1.17436 0.81391 0.77348 0.36113 0.94728 0.82878 0.79586 0.00743 0.17773 0.23333 1.17425 0.81374 0.75337 0.44348 0.92122 0.92050 0.81056 -0.02653 -0.15155 0.21559 1.17440 0.81381 0.78619 0.20836 0.88669 0.88653 0.76460 0.13331 0.07371 0.16536 1.17430 0.81380 0.76558 0.34629 0.89315 0.92661 0.80078 -0.03110 0.04130 0.20217 1.17434 0.81380 0.76025 0.36201 0.88642 0.81684 0.90826 -0.03494 0.07888 -0.13515 1.17424 0.81374 0.75928 0.37139 0.87828 0.83447 0.94276 -0.08105 0.11184 -0.22946 1.17435 0.81397 0.75747 0.51547 0.88726 0.81721 0.93223 0.09500 0.18480 0.15243 1.17436 0.81398 0.75489 0.55063 0.91748 0.96052 0.74975 0.02200 0.17503 0.21246 1.17435 0.81399 0.75304 0.54279 0.88243 0.81840 0.93627 0.11748 0.20735 0.17708 1.17435 0.81398 0.75533 0.53793 0.92206 0.94759 0.76120 0.01873 0.20841 0.22598 1.17413 0.81424 0.72241 0.73698 0.93621 0.93553 0.88951 0.23851 0.22367 0.17124 1.17436 0.81411 0.75478 0.52421 0.88345 0.81052 0.93656 0.09291 0.15341 0.10307 1.17439 0.81410 0.75750 0.52489 0.89589 0.80925 0.91707 0.16629 0.19892 -0.02557 1.17437 0.81409 0.75564 0.52538 0.94761 0.92025 0.76104 0.12088 -0.00673 0.22849 1.17439 0.81409 0.75879 0.51079 0.94411 0.92543 0.75245 0.10194 0.00260 0.22713 1.17436 0.81396 0.76092 0.50689 0.88549 0.80059 0.94605 0.06691 0.17130 0.17805 1.17436 0.81393 0.76435 0.53729 0.85565 0.79366 0.96559 0.18814 0.18946 0.22434 1.17434 0.81409 0.75688 0.48569 0.89028 0.80840 0.94468 0.08348 0.15271 0.07999 1.17439 0.81415 0.77056 0.48343 0.90291 0.81373 0.88856 0.16142 0.20082 0.13456 0.51750 0.23234 0.51363 0.20923 0.52007 0.23437 0.51592 0.21943 0.51013 0.22247 0.51446 0.25295 0.51642 0.25431 0.51939 0.24143 0.52010 0.24368 0.51965 0.24033 0.51958 0.24009 0.51935 0.23627 0.52128 0.21531 0.51772 0.24099 0.52152 0.22760 -0.8135 0.0980 2.8297 2.9459 -116.8514 -147.9228 -131.7916 -8.5879 -6.7360 -3.4514 15.3372 -15.7342 0.3970 -8.5879 -6.7360 -3.4514 77.0598 -10.3204 -2.3045 -18.4117 7.1336 18.8355 -18.6849 15.0863 30.8329 21.8024 -5205.5536 -3198.0065 -837.6962 -63.5870 -50.9344 -76.5322 -33.8421 -27.4118 -33.5967 -1305.2024 -1191.1529 -659.6685 -115.8194 -67.2285 -43.7330 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 0 298.2334999999998 AuxInfo=1/0/N:16,18,19,20,17,23,14,21,13,15,12,24,22,10,11,7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:39O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;s5;s6;s5;s7;s10;s9;s10;s12;s14s17;s13;s15s19;s11;s4s11;s21;s4s23;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356676 0.000000 4.165721 2.417407 0.000000 7.252238 4.908788 4.194009 0.000000 2.754785 1.462679 3.741772 5.119747 0.000000 3.646588 1.420028 1.327841 3.781777 2.519218 0.000000 2.426646 2.457725 2.475361 6.472564 3.784265 2.802989 0.000000 1.263935 1.446862 2.903313 6.220217 2.472658 2.499569 1.473088 0.000000 3.691541 2.787684 1.402158 5.580966 4.238462 2.353834 1.430536 2.511809 0.000000 3.085351 2.505134 4.789014 6.017161 1.420931 3.584512 4.586990 3.191704 5.205520 0.000000 4.881139 2.525570 2.399273 2.457700 2.956059 1.491615 4.293203 3.862255 3.702713 3.880752 0.000000 3.676917 2.462004 4.340705 4.940644 1.412480 3.164983 4.624864 3.437656 4.946821 2.472924 3.285623 0.000000 2.908906 3.772770 3.763227 7.853843 4.968782 4.221081 1.419210 2.504932 2.470502 5.624587 5.710383 5.790279 0.000000 4.181231 3.777934 6.055435 6.628482 2.424005 4.787242 5.913123 4.475208 6.543258 1.417852 4.818226 2.810660 6.905126 0.000000 4.884952 4.210357 2.431937 6.359204 5.658257 3.642499 2.463307 3.810659 1.423046 6.616840 4.828472 6.304152 2.842344 7.963603 0.000000 3.125560 2.969635 4.960451 6.720586 2.568409 3.968298 4.492052 3.279762 5.188968 1.514600 4.444549 3.869209 5.368463 2.548689 6.506317 0.000000 4.643255 3.764170 5.717776 5.688020 2.445610 4.495380 5.949361 4.663232 6.347105 2.863435 4.369341 1.410123 7.044989 2.446573 7.711824 4.377890 0.000000 4.849519 4.274103 6.451483 6.492581 2.812168 5.163812 6.494670 5.083200 7.033428 2.472044 5.031018 2.437681 7.530135 1.412514 8.445847 3.856721 1.413258 0.000000 4.310876 4.900621 4.240528 8.407185 6.205926 5.036634 2.444110 3.790905 2.838769 6.933110 6.478783 6.967743 1.404697 8.245102 2.456917 6.633155 8.277596 8.845283 0.000000 5.125395 5.072123 3.717049 7.744341 6.491197 4.800789 2.825228 4.297887 2.447605 7.355696 6.104780 7.183616 2.450993 8.706913 1.404211 7.122624 8.566268 9.246729 1.424680 0.000000 5.334074 3.131345 3.620264 2.843332 3.056081 2.571086 5.213882 4.522060 4.829016 3.497804 1.418198 3.498277 6.608206 4.220816 6.009462 4.003977 4.233692 4.550397 7.494791 7.234197 0.000000 6.026573 3.708060 2.876306 1.361904 4.160060 2.499645 5.125712 4.941689 4.249126 5.204942 1.422952 4.124899 6.500736 6.019551 5.100237 5.862329 5.133433 5.999464 7.069267 6.463729 2.430965 0.000000 6.712690 4.503892 4.748205 2.444217 4.280260 3.837686 6.568142 5.915418 6.055591 4.624670 2.438028 4.437797 7.972644 5.049889 7.131770 5.185268 4.892085 5.180219 8.798307 8.425283 1.410331 2.764132 0.000000 7.521711 5.200221 4.939108 1.367505 5.140664 4.270710 7.065715 6.603336 6.330315 5.751485 2.784137 5.046306 8.478197 6.190509 7.242386 6.414205 5.557569 6.110273 9.160476 8.608993 2.432610 2.331826 1.413223 0.000000 4.011078 2.652956 4.004685 4.595530 2.170350 3.028921 4.491373 3.569031 4.627077 3.455486 3.193275 1.095212 5.659315 3.905697 5.878632 4.737546 2.181469 3.436201 6.704426 6.793927 3.786018 3.713864 4.663949 4.979893 0.000000 2.584189 4.119248 4.636320 8.590464 5.085723 4.863691 2.164709 2.693064 3.450448 5.561855 6.340166 5.922467 1.094753 6.746515 3.936762 5.258609 7.050128 7.409997 2.189301 3.456154 7.108479 7.246604 8.505299 9.123556 5.917302 0.000000 4.827491 4.666517 6.924217 7.476578 3.417833 5.680366 6.675191 5.245985 7.367686 2.168249 5.691028 3.906981 7.582239 1.096338 8.773512 2.737024 3.437949 2.174911 8.936276 9.463793 4.931926 6.933027 5.666672 6.905652 5.002003 7.339239 0.000000 5.826147 4.812872 2.627764 6.019733 6.233544 3.951515 3.444074 4.674912 2.165535 7.241022 4.874716 6.792351 3.936065 8.566435 1.094010 7.178348 8.197189 8.991661 3.460545 2.189634 6.095657 4.877818 7.061327 6.991211 6.290602 5.030261 9.399173 0.000000 2.475735 3.150532 5.141903 7.478412 2.981112 4.319778 4.118649 2.948382 5.069172 2.155042 5.093943 4.273679 4.746020 3.160756 6.321293 1.105327 4.857270 4.404441 6.049921 6.730962 4.889532 6.490564 6.154044 7.312646 5.061627 4.460781 3.324874 7.121473 0.000000 4.117502 4.033869 5.963947 7.357113 3.465073 4.949254 5.564240 4.373777 6.242738 2.171830 5.232072 4.636519 6.381113 2.661757 7.534467 1.103062 4.880910 4.067842 7.632386 8.139825 4.540721 6.638883 5.537774 6.867608 5.594322 6.208076 2.401406 8.178705 1.791834 0.000000 3.415143 2.762945 4.300951 6.173981 2.813260 3.432979 4.143077 3.189934 4.609909 2.187786 3.892562 4.186496 5.112750 3.382186 5.861610 1.106223 4.914925 4.589413 6.247412 6.566173 3.487644 5.306218 4.706269 5.902215 4.904475 5.200187 3.657846 6.444845 1.775497 1.790881 0.000000 5.518556 4.636117 6.380972 5.934238 3.437518 5.227749 6.720039 5.518715 7.043089 3.958266 4.995614 2.175105 7.795641 3.442727 8.350615 5.472705 1.094848 2.184308 8.976769 9.219341 4.943934 5.512713 5.409555 5.865245 2.514579 7.819205 4.347174 8.780706 5.929554 5.956128 5.991215 0.000000 5.830003 5.369614 7.528573 7.258881 3.907653 6.234767 7.570662 6.148018 8.126182 3.458187 6.005339 3.433218 8.570299 2.176747 9.536649 4.724888 2.180054 1.095523 9.899320 10.329071 5.423243 6.898900 5.868124 6.774490 4.347343 8.395768 2.501336 10.075559 5.264683 4.745910 5.514485 2.520769 0.000000 4.988414 5.885800 5.335383 9.499085 7.129388 6.111257 3.438501 4.673752 3.933739 7.782385 7.563494 7.888717 2.171337 9.062275 3.444360 7.415303 9.155885 9.683916 1.095011 2.186752 8.555089 8.160566 9.872426 10.253964 7.642504 2.530940 9.704277 4.364038 6.724157 8.373034 7.089899 9.846700 10.713906 0.000000 6.200783 6.138147 4.597249 8.449001 7.565649 5.768442 3.920685 5.393305 3.440366 8.440247 6.995146 8.224771 3.439444 9.795897 2.167795 8.177985 9.614458 10.325693 2.185076 1.095481 8.151661 7.222940 9.282732 9.375428 7.782381 4.360955 10.550813 2.527111 7.783250 9.178377 7.582039 10.236091 11.408576 2.511903 0.000000 4.861866 2.952472 3.969133 3.936176 2.695949 2.833074 5.095522 4.227757 4.971179 2.722596 2.190714 3.464830 6.419326 3.489682 6.233123 3.031826 4.102914 4.110574 7.420055 7.336709 1.092993 3.435458 2.173692 3.426677 4.023474 6.787890 4.071093 6.472007 3.998521 3.474740 2.552452 4.978201 4.990577 8.433493 8.305547 0.000000 6.117633 3.948851 2.631350 2.094898 4.624017 2.689138 4.902626 4.971990 3.877597 5.818639 2.180976 4.521790 6.189762 6.710926 4.525792 6.466897 5.643357 6.647325 6.599857 5.879868 3.426891 1.094569 3.858332 3.311191 3.887283 7.015738 7.678511 4.208507 6.953594 7.340702 5.912575 5.948547 7.576767 7.671687 6.560028 4.350873 0.000000 7.299309 5.236657 5.709938 3.423041 4.826367 4.745175 7.378646 6.620567 6.967271 4.874944 3.438397 5.028298 8.758857 5.089797 8.073190 5.348799 5.246224 5.274460 9.641832 9.333718 2.183053 3.857594 1.094132 2.179796 5.420789 9.219716 5.522467 8.035215 6.399480 5.483327 4.938510 5.773414 5.818248 10.698212 10.206791 2.516770 4.951436 0.000000 8.592587 6.283484 5.990285 2.092504 6.145712 5.364347 8.156652 7.693854 7.388354 6.683668 3.879432 5.964165 9.567268 6.988186 8.244476 7.356193 6.318976 6.825404 10.224006 9.625661 3.436197 3.306021 2.190455 1.095870 5.898084 10.219238 7.639880 7.922005 8.297925 7.719834 6.862612 6.517705 7.371198 11.318491 10.353934 4.348050 4.180207 2.530241 0.000000 0.3451589 0.2075278 0.1452104 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= 263 263 263 263 263 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 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= 15225 NPrTT= 79155 LenC2= 13450 LenP2D= 43068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.53D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 264 264 264 264 264 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1008.86368548428 -1008.62883394760 0.234851536688 -1009.14037573755 -0.511541789955 -1009.20866794081 -0.068292203262 -1009.25995166321 -0.051283722400 -1009.26844672263 -0.008495059414 -1009.26955799929 -0.001111276666 -1009.26964350001 -0.000085500714 -1009.26966485148 -0.000021351473 -1009.26967855794 -0.000013706457 -1009.26967809720 0.000000460735 -1009.26967926014 -0.000001162944 -1009.26967954958 -0.000000289441 -1009.26967964151 -0.000000091924 -1009.26967964600 -0.000000004492 -1009.26967964622 -0.000000000216 -1009.26967964624 -0.000000000025 -1009.26967964620 0.000000000044 -1009.26967965 18 1.005800868235e+03 -6.219481119006e+03 2.268794244834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441633. IVT= 241108 IEndB= 241108 NGot= 4160749568 MDV= 3491259056 LenX= 3491259056 LenY= 3491185715 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20036951e-01 3.85718503e-02 1.11328335e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 7 6 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 -0.018921269 0.053525307 -0.009508134 -0.003493469 -0.001709418 0.001216223 0.014051214 -0.014763928 0.001510047 -0.002222590 -0.003689919 -0.008035647 0.000294778 -0.008416602 -0.011429965 -0.006865694 0.002252836 -0.003967156 -0.013777708 0.008505726 -0.003704956 0.032722149 -0.030545943 0.009541390 0.000609703 -0.016820000 0.003549159 0.002321176 0.001848418 0.023538860 0.012208990 0.023155581 0.008383310 -0.001735439 -0.001140718 -0.013144645 0.008156188 0.008840026 -0.002079134 -0.008450670 0.004956602 -0.001561247 0.010611843 -0.015851015 0.004060506 0.001854290 0.000117302 0.006885245 -0.005492333 0.001055263 -0.010887454 -0.009728330 0.006608759 -0.000017887 0.006703328 0.013605317 -0.002623758 0.001404090 -0.014565162 0.003155413 -0.001503016 0.001775789 0.021311912 -0.004622371 -0.005814188 -0.026333133 -0.002233245 -0.000436888 0.013491733 -0.016514273 -0.011333451 -0.010374502 0.003989572 -0.003016281 -0.003613196 -0.005661474 0.005283403 -0.001171218 0.000202591 0.001084695 0.006326488 -0.004490984 -0.004403735 0.000811159 0.007795638 0.001468517 0.001724434 -0.002910371 0.002888173 0.003008918 0.005875734 -0.006365770 0.001392442 -0.002720153 0.000361540 -0.005426956 -0.005676323 0.003488664 -0.000288646 0.005403616 0.003272386 -0.000722831 0.004821186 -0.004057120 0.000869437 0.003744261 0.002910154 0.004809003 0.005254951 0.001815482 -0.005422542 -0.004049029 -0.001857372 0.004904226 -0.006956554 -0.004032430 -0.000176898 0.053525307 0.010261905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.29338398510 -1009.29339488221 -0.000010897118 -1009.29339422123 0.000000660979 -1009.29339498605 -0.000000764815 -1009.29339500411 -0.000000018065 -1009.29339501005 -0.000000005936 -1009.29339501037 -0.000000000318 -1009.29339501037 0.000000000000 -1009.29339501038 -0.000000000015 -1009.29339501 9 1.004304674648e+03 -6.169290322252e+03 2.244633125250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441633. IVT= 241108 IEndB= 241108 NGot= 4160749568 MDV= 3491259056 LenX= 3491259056 LenY= 3491185715 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V V -18.748156 -14.074608 -14.009638 -14.007090 -10.017703 -10.005343 -9.959284 -9.959104 -9.946153 -9.944428 -9.942427 -9.936573 -9.932827 -9.932060 -9.927236 -9.925626 -9.922228 -9.921886 -9.921019 -9.918960 -9.918505 -9.917448 -9.915831 -9.897556 -0.968773 -0.916673 -0.873005 -0.853192 -0.791186 -0.784919 -0.752117 -0.719065 -0.714126 -0.707604 -0.688302 -0.683258 -0.633191 -0.623688 -0.606800 -0.583854 -0.571337 -0.560990 -0.549475 -0.545638 -0.512604 -0.498858 -0.489146 -0.464336 -0.449469 -0.445975 -0.437739 -0.433098 -0.426894 -0.410793 -0.402148 -0.397065 -0.395752 -0.391397 -0.384960 -0.377367 -0.369384 -0.367990 -0.360903 -0.354011 -0.345326 -0.341106 -0.333174 -0.331656 -0.327022 -0.323380 -0.320301 -0.315275 -0.272936 -0.269131 -0.253725 -0.242700 -0.239519 -0.231323 -0.225251 -0.220459 -0.211702 -0.205933 -0.097390 -0.085515 -0.068429 -0.052042 -0.048999 -0.045219 -0.019878 0.012860 0.063964 0.075211 0.079347 0.080464 0.095631 0.099071 0.113362 0.115663 0.121275 0.125570 0.126220 0.129540 0.133903 0.133957 0.135943 0.137677 0.147653 0.157409 0.157909 0.160666 0.164553 0.180949 0.185837 0.189787 0.198555 0.204187 0.210157 0.216007 0.220547 0.225446 0.237329 0.241009 0.244086 0.250860 0.255998 0.261212 0.263333 0.268723 0.277762 0.279959 0.284372 0.292735 0.295433 0.304152 0.305324 0.309810 0.318037 0.322745 0.325592 0.333074 0.336898 0.339976 0.346262 0.349963 0.353690 0.357585 0.360971 0.362035 0.367459 0.368973 0.374964 0.380401 0.386385 0.389891 0.394106 0.398360 0.402794 0.406843 0.413257 0.419473 0.423106 0.430237 0.432979 0.439593 0.442986 0.453098 0.465593 0.478881 0.484848 0.488980 0.492998 0.505999 0.510816 0.524910 0.531978 0.538893 0.545214 0.555420 0.560546 0.579393 0.594264 0.601004 0.605988 0.607025 0.611012 0.611820 0.626356 0.640334 0.644855 0.652697 0.653756 0.665765 0.684708 0.688665 0.705242 0.712404 0.721242 0.733058 0.756252 0.772133 0.775640 0.809005 0.815907 0.855670 0.869479 0.879457 0.896844 0.906331 0.913744 0.917363 0.934610 0.939899 0.953591 0.963309 0.967829 0.977605 0.998195 1.001038 1.014509 1.025706 1.042849 1.065082 1.089725 1.099621 1.117957 1.128125 1.139845 1.143856 1.158195 1.180276 1.198037 1.209739 1.212327 1.214606 1.245306 1.284297 1.299336 1.316186 1.339584 1.394758 1.449904 1.466912 1.482804 1.501770 1.555764 1.746003 22.263773 22.350647 22.365907 22.482426 22.498327 22.540851 22.561273 22.565458 22.579156 22.591900 22.600088 22.632400 22.650944 22.660080 22.667956 22.682107 22.688961 22.720961 22.767583 22.775607 31.509380 31.537178 31.564296 41.578232 29.116869 22.044316 22.044518 22.046464 15.955260 15.955502 15.955056 15.953619 15.955742 15.953973 15.953128 15.954107 15.951607 15.954946 15.954833 15.955841 15.954690 15.955297 15.954091 15.954067 15.955782 15.955820 15.954793 15.955247 2.308000 2.106434 1.836461 1.967190 1.559196 1.637022 1.698577 1.655555 1.558010 1.637329 1.725185 1.708157 1.523223 1.694023 1.630648 1.538035 1.659009 1.570887 1.597316 1.512178 1.351532 1.474930 1.210508 1.362956 1.391755 1.294192 1.378154 1.360511 1.518153 1.401822 1.258579 1.322459 1.317011 1.289127 1.078295 1.267774 1.842698 1.176847 1.588699 1.175667 1.289227 1.452597 1.429263 1.330724 1.411965 1.178012 1.426418 1.388528 1.302201 1.442642 1.260791 1.377964 1.502942 1.251695 1.881738 2.129766 1.707821 1.858367 1.597910 1.722696 1.581948 1.471222 1.540169 1.474616 1.804313 1.890367 1.663681 1.434730 1.557505 1.613009 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AuxInfo=1/0/N:16,18,19,20,17,23,14,21,13,15,12,24,22,10,11,7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:39O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;s5;s6;s5;s7;s10;s9;s10;s12;s14s17;s13;s15s19;s11;s4s11;s21;s4s23;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000063463 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:16,18,19,20,17,23,14,21,13,15,12,24,22,10,11,7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:39O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;s5;s6;s5;s7;s10;s9;s10;s12;s14s17;s13;s15s19;s11;s4s11;s21;s4s23;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28941.inp" -scrdir="/scratch/" chk=000063463-Freq.chk nprocshared=8 mem=31GB #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 000063463 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 16 14 14 14 12 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 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000198 0.000054 0.094820 0.022030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.627403e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.0591881156 270 636 270 82 82 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 0 298.2334999999998 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4.293202 3.862254 3.702712 3.880751 0.000000 3.676917 2.462003 4.340705 4.940643 1.412480 3.164983 4.624864 3.437656 4.946820 2.472925 3.285622 0.000000 2.908906 3.772770 3.763227 7.853843 4.968782 4.221081 1.419210 2.504933 2.470502 5.624587 5.710383 5.790280 0.000000 4.181232 3.777934 6.055435 6.628482 2.424006 4.787243 5.913123 4.475209 6.543258 1.417853 4.818227 2.810661 6.905126 0.000000 4.884951 4.210358 2.431937 6.359204 5.658258 3.642499 2.463307 3.810659 1.423046 6.616839 4.828472 6.304152 2.842343 7.963603 0.000000 3.125561 2.969636 4.960451 6.720586 2.568409 3.968297 4.492052 3.279762 5.188968 1.514601 4.444549 3.869210 5.368464 2.548690 6.506317 0.000000 4.643255 3.764169 5.717776 5.688020 2.445610 4.495380 5.949361 4.663231 6.347105 2.863435 4.369341 1.410123 7.044989 2.446573 7.711825 4.377890 0.000000 4.849518 4.274102 6.451483 6.492581 2.812168 5.163812 6.494670 5.083199 7.033427 2.472044 5.031018 2.437681 7.530135 1.412514 8.445847 3.856721 1.413258 0.000000 4.310876 4.900621 4.240528 8.407185 6.205926 5.036633 2.444111 3.790905 2.838769 6.933110 6.478783 6.967743 1.404697 8.245102 2.456917 6.633155 8.277596 8.845282 0.000000 5.125395 5.072124 3.717049 7.744341 6.491197 4.800790 2.825228 4.297886 2.447605 7.355696 6.104779 7.183616 2.450992 8.706913 1.404211 7.122624 8.566268 9.246729 1.424679 0.000000 5.334074 3.131345 3.620264 2.843331 3.056081 2.571086 5.213881 4.522059 4.829015 3.497803 1.418198 3.498277 6.608206 4.220816 6.009461 4.003977 4.233692 4.550397 7.494790 7.234197 0.000000 6.026573 3.708060 2.876306 1.361904 4.160059 2.499645 5.125711 4.941689 4.249126 5.204941 1.422952 4.124899 6.500735 6.019551 5.100237 5.862329 5.133434 5.999464 7.069267 6.463729 2.430965 0.000000 6.712690 4.503892 4.748205 2.444216 4.280260 3.837686 6.568141 5.915418 6.055590 4.624670 2.438029 4.437797 7.972644 5.049890 7.131770 5.185268 4.892086 5.180220 8.798307 8.425283 1.410331 2.764132 0.000000 7.521710 5.200220 4.939108 1.367504 5.140663 4.270709 7.065714 6.603335 6.330314 5.751484 2.784136 5.046305 8.478196 6.190509 7.242386 6.414205 5.557569 6.110273 9.160475 8.608993 2.432610 2.331826 1.413223 0.000000 4.011077 2.652956 4.004684 4.595530 2.170350 3.028921 4.491372 3.569031 4.627076 3.455487 3.193275 1.095213 5.659315 3.905698 5.878632 4.737547 2.181469 3.436201 6.704426 6.793927 3.786018 3.713864 4.663949 4.979893 0.000000 2.584189 4.119248 4.636320 8.590464 5.085723 4.863690 2.164709 2.693064 3.450448 5.561855 6.340165 5.922467 1.094753 6.746515 3.936762 5.258609 7.050127 7.409996 2.189301 3.456154 7.108478 7.246604 8.505299 9.123555 5.917302 0.000000 4.827491 4.666517 6.924217 7.476578 3.417833 5.680366 6.675190 5.245985 7.367686 2.168249 5.691028 3.906982 7.582239 1.096337 8.773512 2.737025 3.437949 2.174911 8.936275 9.463793 4.931927 6.933028 5.666673 6.905652 5.002003 7.339239 0.000000 5.826147 4.812872 2.627764 6.019733 6.233544 3.951515 3.444074 4.674912 2.165535 7.241022 4.874716 6.792351 3.936064 8.566435 1.094010 7.178348 8.197189 8.991660 3.460545 2.189634 6.095657 4.877818 7.061326 6.991210 6.290602 5.030261 9.399173 0.000000 2.475735 3.150532 5.141903 7.478412 2.981112 4.319778 4.118648 2.948381 5.069172 2.155042 5.093944 4.273679 4.746020 3.160757 6.321293 1.105328 4.857270 4.404441 6.049921 6.730961 4.889533 6.490564 6.154045 7.312646 5.061627 4.460781 3.324874 7.121473 0.000000 4.117502 4.033869 5.963947 7.357112 3.465073 4.949253 5.564241 4.373777 6.242738 2.171830 5.232072 4.636520 6.381114 2.661757 7.534467 1.103062 4.880910 4.067842 7.632386 8.139825 4.540721 6.638883 5.537774 6.867607 5.594323 6.208076 2.401407 8.178704 1.791835 0.000000 3.415143 2.762945 4.300950 6.173980 2.813260 3.432978 4.143076 3.189933 4.609909 2.187786 3.892561 4.186496 5.112750 3.382186 5.861609 1.106222 4.914925 4.589413 6.247411 6.566173 3.487644 5.306218 4.706269 5.902214 4.904475 5.200186 3.657846 6.444844 1.775498 1.790881 0.000000 5.518555 4.636116 6.380971 5.934238 3.437518 5.227748 6.720038 5.518715 7.043088 3.958266 4.995613 2.175104 7.795641 3.442727 8.350615 5.472705 1.094847 2.184308 8.976769 9.219341 4.943933 5.512713 5.409555 5.865244 2.514579 7.819204 4.347174 8.780705 5.929553 5.956128 5.991214 0.000000 5.830003 5.369614 7.528573 7.258880 3.907653 6.234767 7.570662 6.148018 8.126182 3.458187 6.005339 3.433218 8.570299 2.176747 9.536649 4.724889 2.180054 1.095523 9.899320 10.329071 5.423243 6.898900 5.868124 6.774490 4.347344 8.395768 2.501337 10.075558 5.264683 4.745910 5.514485 2.520768 0.000000 4.988415 5.885801 5.335384 9.499085 7.129388 6.111257 3.438502 4.673752 3.933739 7.782386 7.563493 7.888718 2.171338 9.062275 3.444361 7.415304 9.155886 9.683916 1.095012 2.186751 8.555090 8.160567 9.872427 10.253964 7.642504 2.530941 9.704278 4.364038 6.724157 8.373035 7.089899 9.846700 10.713907 0.000000 6.200783 6.138147 4.597249 8.449000 7.565649 5.768442 3.920685 5.393304 3.440366 8.440247 6.995145 8.224770 3.439444 9.795897 2.167794 8.177985 9.614458 10.325693 2.185076 1.095481 8.151660 7.222939 9.282732 9.375427 7.782380 4.360955 10.550813 2.527110 7.783250 9.178378 7.582039 10.236091 11.408576 2.511903 0.000000 4.861866 2.952472 3.969132 3.936175 2.695949 2.833073 5.095522 4.227756 4.971179 2.722596 2.190713 3.464830 6.419326 3.489682 6.233123 3.031826 4.102914 4.110575 7.420054 7.336708 1.092993 3.435458 2.173693 3.426676 4.023473 6.787889 4.071094 6.472006 3.998522 3.474741 2.552452 4.978201 4.990577 8.433493 8.305546 0.000000 6.117632 3.948850 2.631350 2.094898 4.624017 2.689138 4.902626 4.971989 3.877596 5.818638 2.180975 4.521789 6.189762 6.710927 4.525792 6.466897 5.643357 6.647325 6.599857 5.879868 3.426890 1.094569 3.858332 3.311191 3.887282 7.015738 7.678511 4.208507 6.953594 7.340702 5.912574 5.948547 7.576767 7.671687 6.560027 4.350872 0.000000 7.299309 5.236657 5.709938 3.423040 4.826367 4.745174 7.378645 6.620566 6.967270 4.874943 3.438397 5.028299 8.758857 5.089798 8.073190 5.348799 5.246224 5.274460 9.641831 9.333718 2.183053 3.857594 1.094132 2.179796 5.420790 9.219716 5.522468 8.035214 6.399481 5.483327 4.938510 5.773414 5.818249 10.698212 10.206790 2.516770 4.951436 0.000000 8.592587 6.283484 5.990285 2.092504 6.145712 5.364347 8.156652 7.693853 7.388354 6.683667 3.879433 5.964165 9.567268 6.988187 8.244476 7.356193 6.318976 6.825405 10.224006 9.625661 3.436197 3.306021 2.190455 1.095870 5.898084 10.219238 7.639881 7.922005 8.297925 7.719834 6.862611 6.517705 7.371199 11.318491 10.353934 4.348050 4.180207 2.530240 0.000000 C20H15N3O 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 0 298.2334999999998 AuxInfo=1/0/N:16,18,19,20,17,23,14,21,13,15,12,24,22,10,11,7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:39O1NN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;s5;s6;s5;s7;s10;s9;s10;s12;s14s17;s13;s15s19;s11;s4s11;s21;s4s23;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3451589 0.2075278 0.1452105 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= 15225 NPrTT= 79155 LenC2= 13450 LenP2D= 43068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.53D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 264 264 264 264 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1008.91202698297 -1008.59789570692 0.314131276052 -1009.16604395029 -0.568148243371 -1009.24431619433 -0.078272244045 -1009.28163647070 -0.037320276368 -1009.29172373429 -0.010087263588 -1009.29327614661 -0.001552412325 -1009.29337564126 -0.000099494642 -1009.29340193804 -0.000026296781 -1009.29339245592 0.000009482121 -1009.29339129073 0.000001165189 -1009.29339323287 -0.000001942145 -1009.29339328119 -0.000000048320 -1009.29339342263 -0.000000141435 -1009.29339342837 -0.000000005738 -1009.29339342861 -0.000000000246 -1009.29339342865 -0.000000000036 -1009.29339342868 -0.000000000036 -1009.29339343 18 1.004304769908e+03 -6.169290784510e+03 2.244633433058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442077. IVT= 241552 IEndB= 241552 NGot= 4160749568 MDV= 3491258612 LenX= 3491258612 LenY= 3491185271 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= 36585 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= 4160748904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212185. 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= 36585 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= 1.54D-14 1.00D-09 XBig12= 8.80D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.59D+02 3.31D+00. 117 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.09D+00 8.76D-02. 117 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 8.27D-04 2.53D-03. 95 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.01D-07 4.15D-05. 20 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.83D-11 3.35D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.02D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 586 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.299 -2.150 243.039 2.222 -15.677 149.500 653.767 -18.704 521.650 10.580 -60.183 291.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3442.500S Fri Jun 2 10:17:17 2017 -18.74815 -14.07459 -14.00964 -14.00708 -10.01770 -10.00534 -9.95928 -9.95910 -9.94615 -9.94442 -9.94243 -9.93658 -9.93282 -9.93206 -9.92723 -9.92562 -9.92223 -9.92188 -9.92102 -9.91896 -9.91850 -9.91745 -9.91583 -9.89755 -0.96877 -0.91667 -0.87299 -0.85319 -0.79119 -0.78493 -0.75212 -0.71907 -0.71412 -0.70760 -0.68830 -0.68326 -0.63319 -0.62369 -0.60680 -0.58385 -0.57133 -0.56099 -0.54947 -0.54564 -0.51260 -0.49886 -0.48914 -0.46433 -0.44947 -0.44598 -0.43774 -0.43310 -0.42689 -0.41079 -0.40214 -0.39707 -0.39575 -0.39140 -0.38496 -0.37736 -0.36938 -0.36799 -0.36090 -0.35401 -0.34532 -0.34111 -0.33317 -0.33165 -0.32702 -0.32337 -0.32030 -0.31527 -0.27294 -0.26913 -0.25372 -0.24270 -0.23952 -0.23132 -0.22525 -0.22046 -0.21170 -0.20593 -0.09739 -0.08552 -0.06842 -0.05204 -0.04900 -0.04522 -0.01988 0.01286 0.06397 0.07522 0.07935 0.08045 0.09564 0.09912 0.11337 0.11567 0.12128 0.12557 0.12622 0.12954 0.13390 0.13396 0.13594 0.13768 0.14766 0.15742 0.15794 0.16069 0.16456 0.18097 0.18585 0.18979 0.19856 0.20420 0.21022 0.21600 0.22054 0.22546 0.23733 0.24101 0.24408 0.25087 0.25602 0.26120 0.26335 0.26878 0.27777 0.27998 0.28440 0.29276 0.29546 0.30416 0.30538 0.30983 0.31805 0.32269 0.32565 0.33308 0.33688 0.33998 0.34627 0.34996 0.35371 0.35759 0.36099 0.36203 0.36750 0.36897 0.37496 0.38042 0.38639 0.38989 0.39411 0.39836 0.40281 0.40687 0.41326 0.41947 0.42312 0.43021 0.43297 0.43959 0.44300 0.45309 0.46558 0.47888 0.48478 0.48901 0.49297 0.50601 0.51084 0.52491 0.53196 0.53890 0.54519 0.55543 0.56057 0.57943 0.59428 0.60099 0.60598 0.60702 0.61102 0.61181 0.62638 0.64036 0.64484 0.65272 0.65376 0.66579 0.68471 0.68868 0.70526 0.71244 0.72126 0.73305 0.75629 0.77212 0.77561 0.80896 0.81595 0.85566 0.86948 0.87945 0.89685 0.90631 0.91373 0.91736 0.93462 0.93988 0.95360 0.96331 0.96784 0.97759 0.99821 1.00106 1.01453 1.02578 1.04288 1.06507 1.08975 1.09963 1.11802 1.12815 1.13984 1.14386 1.15816 1.18029 1.19803 1.20974 1.21236 1.21467 1.24530 1.28429 1.29933 1.31620 1.33958 1.39478 1.44991 1.46694 1.48277 1.50175 1.55578 1.74600 22.26377 22.35064 22.36591 22.48243 22.49833 22.54085 22.56127 22.56546 22.57915 22.59190 22.60009 22.63240 22.65094 22.66008 22.66796 22.68210 22.68896 22.72096 22.76759 22.77561 31.50939 31.53719 31.56430 41.57824 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 O N N N C 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 -0.237241 -0.353874 -0.032695 0.001679 0.319825 0.005367 0.152627 0.122812 0.054082 0.336371 0.290231 -0.332428 -0.323281 -0.392435 -0.349574 -0.831593 -0.233160 -0.232750 -0.243725 -0.205337 -0.250783 -0.443548 -0.199716 -0.329734 0.256077 0.272605 0.235894 0.264564 0.288062 0.224170 0.219787 0.234012 0.230088 0.235495 0.235665 0.260046 0.273627 0.234005 0.244780 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 24 O N N N C C C C C C C C C C C C C C C C C C C C -0.237241 -0.353874 -0.032695 0.001679 0.319825 0.005367 0.152627 0.122812 0.054082 0.336371 0.290231 -0.076350 -0.050675 -0.156542 -0.085010 -0.099574 0.000852 -0.002662 -0.008230 0.030328 0.009263 -0.169920 0.034290 -0.084953 0.00000 3.84152043e-01 -4.50240103e-01 5.70872187e-01 3.52298852e+02 -2.14987645e+00 2.43039423e+02 2.22215867e+00 -1.56767949e+01 1.49499687e+02 -5.0415 -0.0005 -0.0004 0.0005 3.2014 7.7966 32.4701 38.2248 56.1240 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 32.3724 38.2005 56.1107 59.4658 72.2274 91.4241 129.3512 145.8642 161.1186 180.2274 196.0865 214.7909 258.3488 270.0233 293.4922 312.0752 346.8375 349.9359 391.1461 419.0561 446.2798 458.5885 485.3857 509.1578 519.0029 535.2128 548.6120 569.2843 582.2169 612.5067 642.8910 672.7100 683.1042 686.6187 700.9625 716.0366 720.6522 760.3098 783.6482 786.4109 796.0370 813.4672 819.3688 864.9390 873.9357 898.2432 911.7766 923.7474 945.3337 949.9547 981.5297 984.3138 988.0673 991.4133 1003.4643 1003.9191 1013.3268 1026.4928 1040.2687 1045.7311 1053.6777 1099.0070 1108.1603 1120.6924 1128.6028 1167.3020 1175.3364 1197.0358 1203.5590 1214.8270 1239.6749 1257.2493 1280.2998 1285.1294 1304.8611 1322.6922 1332.9755 1375.6174 1392.3947 1397.5297 1406.4944 1433.0683 1445.6408 1458.0257 1461.6040 1462.1067 1480.7871 1486.5655 1523.1030 1554.2488 1563.7017 1581.7443 1590.3809 1609.6205 1612.9205 1620.6244 2979.2380 3060.0530 3089.0047 3126.2607 3134.8061 3136.6882 3138.1176 3149.4690 3150.9851 3153.5570 3158.6787 3165.4726 3168.6092 3175.0956 3179.2709 5.4032 5.3185 5.1463 4.1608 4.7543 4.9308 3.8067 1.3945 3.6107 2.8648 4.3804 5.2624 5.9069 4.9594 4.4865 5.3663 5.5231 4.2753 3.1473 3.6240 4.4208 2.9625 4.7976 8.4114 4.2884 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