Gaussian 09 GINC-KIMIK2023 CBGUSER 000036891 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.20139999999986 1 1 AuxInfo=1/0/N:21,19,20,16,14,17,18,12,11,9,10,13,8,7,15,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3/rA:41ONNNC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s2s3;s4;s1s9;s5;s6;s4;s11;s13;s12s14;s15;s15;s17;s18;s19s20;s7;s7;s8;s3;s9;s9;s10;s10;s11;s13;s13;s12;s4;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8131.inp" -scrdir="/scratch/" chk=000036891.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 000036891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 7 10 5 7 8 6 8 25 9 13 34 6 11 12 22 23 24 10 26 27 28 29 14 30 16 33 15 31 32 16 35 17 18 36 19 37 20 38 21 39 21 40 41 1.4234 1.421 1.3798 1.45 1.3371 1.3798 1.337 1.0163 1.4381 1.4634 1.0201 1.3969 1.3901 1.39 1.0951 1.0962 1.0778 1.5177 1.0974 1.0977 1.097 1.0971 1.4021 1.0824 1.4021 1.0823 1.5056 1.098 1.0979 1.4112 1.0878 1.388 1.3877 1.0878 1.395 1.0864 1.3949 1.0864 1.3948 1.0861 1.395 1.0861 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 5 5 7 6 6 8 9 9 13 2 2 6 3 3 5 1 1 1 2 2 22 2 2 3 4 4 4 10 10 26 1 1 1 9 9 28 5 5 14 6 6 16 4 4 4 15 15 31 11 11 16 13 13 17 12 12 14 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 7 8 8 8 25 25 13 34 34 6 11 11 5 12 12 2 22 23 22 23 23 3 24 24 10 26 27 26 27 27 9 28 29 28 29 29 14 30 30 16 33 33 15 31 32 31 32 32 16 35 35 17 18 18 14 36 36 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 111.5453 125.8495 109.8405 124.31 109.8461 125.1917 124.9621 111.6295 109.7488 109.3986 106.1394 131.3434 122.5172 106.1347 131.3495 122.5159 108.8104 110.8034 109.992 109.9595 108.5091 108.7333 108.0393 126.4136 125.547 111.5571 110.7743 110.969 108.6276 108.5977 106.1272 109.3994 109.1367 109.3961 110.1796 110.1459 108.5612 115.6261 122.287 122.0866 115.6264 121.7838 122.5898 111.8744 110.3885 110.1733 109.1886 108.871 106.1692 121.8525 119.1463 119.0012 119.4985 119.5039 120.9976 121.862 119.1358 119.0022 119.5046 121.0893 119.406 119.5089 121.1055 119.3855 119.9912 120.0164 119.9924 119.9919 120.0138 119.9943 120.0057 120.0032 119.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 10 10 10 7 7 7 7 7 8 8 5 5 5 8 8 8 5 5 7 7 8 8 25 25 6 6 25 25 13 13 13 34 34 34 9 9 9 34 34 34 2 2 11 11 2 2 6 6 3 3 5 5 4 4 4 26 26 26 27 27 27 5 5 30 30 6 6 33 33 4 4 31 31 32 32 11 11 35 35 13 13 18 18 13 13 17 17 15 15 37 37 15 15 38 38 17 17 39 39 18 18 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 10 10 10 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 22 23 9 28 29 6 11 6 11 1 22 23 1 22 23 3 24 3 24 5 12 5 12 2 24 2 24 10 26 27 10 26 27 15 31 32 15 31 32 3 12 3 12 14 30 14 30 16 33 16 33 1 28 29 1 28 29 1 28 29 16 35 16 35 14 36 14 36 17 18 17 18 17 18 12 36 12 36 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 179.7855 58.7758 -61.477 -179.9954 -59.3773 59.2677 -179.9931 -0.0046 0.01 179.9986 -89.9995 31.5265 150.3364 89.9969 -148.4771 -29.6672 -0.0124 179.8989 179.9906 -0.098 -0.0036 179.9856 -179.9704 0.0188 0.0099 -179.9024 179.9768 0.0645 -178.0717 60.7845 -56.8312 -56.6064 -177.7501 64.6341 -178.4881 59.7044 -57.2353 59.8439 -61.9636 -178.9033 -0.0038 -179.9942 -179.9936 0.016 -179.9881 0.1925 -0.0012 -179.8206 179.9955 -0.0016 -0.0168 179.9861 178.4927 58.5122 -61.2278 -59.122 -179.1025 61.1575 55.8832 -64.0974 176.1626 -0.0113 -179.9511 179.8085 -0.1313 0.0042 179.9901 -179.9988 -0.0129 -90.0196 90.0023 32.4747 -147.5034 147.9779 -32.0002 0.0101 -179.9758 179.9499 -0.036 -179.9781 0.1258 -0.0004 -179.8964 179.9864 -0.1231 0.0086 179.8991 -0.0056 -179.9668 179.8922 -0.0689 -0.011 179.973 -179.9034 0.0806 0.0031 -179.9776 179.9643 -0.0164 0.0052 179.9859 -179.9788 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 10591 LenP2D= 33097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.41D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00117 0.00190 0.00295 0.00450 0.00689 0.01279 0.01462 0.01646 0.01891 0.01985 0.02013 0.02025 0.02088 0.02094 0.02117 0.02141 0.02152 0.02156 0.02164 0.02177 0.02186 0.02202 0.02219 0.02239 0.02253 0.02334 0.02499 0.03116 0.03864 0.04737 0.05171 0.05485 0.05576 0.05762 0.06604 0.07607 0.07951 0.08895 0.09647 0.11120 0.11212 0.11798 0.12460 0.13033 0.13417 0.13756 0.15362 0.15754 0.15921 0.15987 0.15995 0.15998 0.16001 0.16005 0.16007 0.16024 0.16037 0.18873 0.21630 0.21902 0.21941 0.22000 0.22026 0.22221 0.22619 0.22909 0.23107 0.23503 0.24429 0.24713 0.24725 0.25497 0.26305 0.30539 0.31838 0.32019 0.33831 0.33895 0.33956 0.34010 0.34038 0.34238 0.34279 0.34317 0.35069 0.35089 0.35235 0.35252 0.35268 0.35272 0.35378 0.35717 0.35863 0.36223 0.36308 0.38702 0.39091 0.39942 0.42157 0.42332 0.42443 0.42866 0.43635 0.44177 0.44564 0.44939 0.45043 0.45990 0.46521 0.46612 0.46927 0.47300 0.48571 0.48922 0.56149 0.56553 RFO step: Lambda=-4.23211659D-09. 1 2 0.00075948 0.00000042 0.00000019 0.00000012 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 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.72165 2.82112 2.68314 2.78734 2.56803 2.67328 2.56972 1.93030 2.78071 2.80839 1.94359 2.69575 2.66219 2.66268 2.10008 2.09843 2.05318 2.89889 2.08887 2.10828 2.10030 2.09258 2.66174 2.06405 2.66232 2.06643 2.87932 2.10886 2.09637 2.69751 2.06735 2.67692 2.68145 2.06719 2.67265 2.07350 2.66838 2.07040 2.67066 2.07018 2.67479 2.07081 2.07014 1.96639 2.18701 1.90089 2.19411 1.91147 2.19708 2.17464 2.02116 1.97508 1.94191 1.85813 2.30015 2.12489 1.84809 2.30543 2.12966 1.85723 1.95370 1.96860 1.89226 1.88677 1.90227 1.90601 2.18676 2.19042 1.89130 1.89379 2.00354 1.89877 1.90915 1.86504 1.86983 1.90534 1.92230 1.94143 1.92139 1.90340 2.02985 2.12946 2.12360 2.02786 2.13676 2.11856 1.94297 1.96542 1.86914 1.90445 1.91994 1.85965 2.12766 2.07993 2.07555 2.10161 2.10421 2.07720 2.12634 2.07970 2.07713 2.10519 2.08876 2.08924 2.10232 2.07664 2.10422 2.09517 2.09282 2.09519 2.09800 2.09296 2.09221 2.08848 2.09706 2.09765 3.05096 0.98665 -1.16629 -3.13900 -1.03484 1.05455 3.11039 -0.02530 0.01841 -3.11727 -1.13712 0.96724 3.02704 1.94665 -2.23218 -0.17238 -0.01795 3.12294 -3.10967 0.03122 0.00135 3.14013 -3.13747 0.00131 0.01030 -3.13058 -3.13402 0.00828 2.75624 0.69725 -1.38737 -1.25511 2.96909 0.88447 -3.12570 1.01218 -1.02639 0.86985 -1.27545 2.96916 -0.01182 3.13223 3.12459 -0.01454 -3.13163 0.03476 0.01663 -3.10017 -3.13559 0.00308 0.00281 3.14148 3.10498 1.02392 -1.08799 -1.12240 3.07973 0.96782 0.90901 -1.17205 2.99923 -0.00821 -3.13973 3.10868 -0.02285 0.00564 3.14077 -3.13306 0.00206 -2.32944 0.83192 -0.14957 3.01180 1.88467 -1.23715 -0.00293 -3.13807 3.12862 -0.00651 -3.11482 0.02442 0.00730 -3.13664 3.11883 -0.02705 -0.00327 3.13404 -0.00589 3.13891 3.13805 -0.00034 -0.00218 -3.13849 -3.13942 0.00745 0.00036 -3.14076 3.13874 -0.00238 0.00364 -3.13842 3.13996 -0.00210 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00002 0.00007 0.00008 0.00005 0.00010 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00007 0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00009 0.00003 -0.00003 0.00007 0.00008 0.00001 0.00003 -0.00007 0.00000 -0.00001 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00007 0.00004 0.00001 -0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00007 0.00008 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00019 -0.00008 -0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00009 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00037 0.00034 0.00032 0.00014 0.00016 0.00016 -0.00007 -0.00003 -0.00003 0.00002 0.00008 0.00011 0.00010 0.00002 0.00005 0.00005 0.00003 -0.00001 0.00008 0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00006 0.00077 0.00079 0.00079 0.00038 0.00041 0.00041 -0.00034 -0.00032 -0.00030 0.00005 0.00006 0.00008 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00005 0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00007 -0.00001 0.00003 -0.00001 -0.00009 -0.00005 0.00003 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00005 0.00002 0.00001 -0.00003 -0.00003 -0.00010 -0.00008 -0.00016 -0.00004 -0.00011 -0.00002 0.00001 -0.00005 -0.00001 -0.00006 -0.00010 0.00001 -0.00003 0.00006 0.00009 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 2.72166 2.82104 2.68314 2.78733 2.56803 2.67329 2.56971 1.93031 2.78078 2.80847 1.94363 2.69575 2.66219 2.66267 2.10009 2.09842 2.05318 2.89888 2.08887 2.10828 2.10031 2.09258 2.66174 2.06405 2.66232 2.06644 2.87929 2.10887 2.09636 2.69752 2.06735 2.67691 2.68147 2.06719 2.67265 2.07351 2.66836 2.07040 2.67065 2.07018 2.67481 2.07081 2.07014 1.96644 2.18701 1.90089 2.19412 1.91147 2.19708 2.17463 2.02097 1.97500 1.94183 1.85814 2.30015 2.12488 1.84809 2.30543 2.12967 1.85724 1.95372 1.96859 1.89228 1.88673 1.90228 1.90601 2.18675 2.19043 1.89130 1.89372 2.00357 1.89878 1.90916 1.86507 1.86979 1.90543 1.92228 1.94141 1.92141 1.90337 2.02985 2.12947 2.12359 2.02786 2.13676 2.11856 1.94300 1.96537 1.86911 1.90446 1.91997 1.85968 2.12766 2.07994 2.07555 2.10158 2.10426 2.07718 2.12634 2.07970 2.07713 2.10520 2.08877 2.08921 2.10232 2.07660 2.10425 2.09517 2.09280 2.09521 2.09800 2.09296 2.09220 2.08847 2.09708 2.09764 3.05134 0.98699 -1.16597 -3.13886 -1.03469 1.05471 3.11031 -0.02533 0.01839 -3.11725 -1.13705 0.96734 3.02714 1.94667 -2.23213 -0.17233 -0.01792 3.12293 -3.10959 0.03125 0.00135 3.14014 -3.13750 0.00128 0.01028 -3.13056 -3.13401 0.00834 2.75701 0.69804 -1.38658 -1.25473 2.96950 0.88488 -3.12604 1.01187 -1.02669 0.86989 -1.27539 2.96924 -0.01181 3.13224 3.12456 -0.01457 -3.13162 0.03474 0.01668 -3.10014 -3.13562 0.00310 0.00279 3.14150 3.10505 1.02390 -1.08796 -1.12241 3.07964 0.96777 0.90904 -1.17210 2.99922 -0.00824 -3.13974 3.10867 -0.02283 0.00569 3.14078 -3.13306 0.00204 -2.32948 0.83181 -0.14965 3.01164 1.88463 -1.23726 -0.00295 -3.13806 3.12858 -0.00653 -3.11488 0.02432 0.00731 -3.13667 3.11889 -0.02696 -0.00327 3.13406 -0.00591 3.13891 3.13808 -0.00029 -0.00218 -3.13846 -3.13944 0.00746 0.00037 -3.14077 3.13874 -0.00240 0.00364 -3.13840 3.13993 -0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003130 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.586653e-09 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 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 7 10 5 7 8 6 8 25 9 13 34 6 11 12 22 23 24 10 26 27 28 29 14 30 16 33 15 31 32 16 35 17 18 36 19 37 20 38 21 39 21 40 41 1.4402 1.4929 1.4199 1.475 1.3589 1.4146 1.3598 1.0215 1.4715 1.4861 1.0285 1.4265 1.4088 1.409 1.1113 1.1104 1.0865 1.534 1.1054 1.1157 1.1114 1.1073 1.4085 1.0922 1.4088 1.0935 1.5237 1.116 1.1094 1.4275 1.094 1.4166 1.419 1.0939 1.4143 1.0972 1.412 1.0956 1.4133 1.0955 1.4154 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 5 5 7 6 6 8 9 9 13 2 2 6 3 3 5 1 1 1 2 2 22 2 2 3 4 4 4 10 10 26 1 1 1 9 9 28 5 5 14 6 6 16 4 4 4 15 15 31 11 11 16 13 13 17 12 12 14 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 7 8 8 8 25 25 13 34 34 6 11 11 5 12 12 2 22 23 22 23 23 3 24 24 10 26 27 26 27 27 9 28 29 28 29 29 14 30 30 16 33 33 15 31 32 31 32 32 16 35 35 17 18 18 14 36 36 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 112.6656 125.3066 108.913 125.7134 109.5191 125.8833 124.5974 115.804 113.164 111.2635 106.4633 131.7889 121.747 105.8876 132.0915 122.0208 106.4117 111.939 112.7924 108.4185 108.1041 108.9923 109.2061 125.2919 125.5021 108.3634 108.5063 114.7945 108.7917 109.3865 106.859 107.1333 109.1681 110.1396 111.2356 110.0877 109.0569 116.3016 122.0092 121.6735 116.1877 122.4276 121.3845 111.324 112.6103 107.0936 109.1172 110.0045 106.5503 121.9059 119.1715 118.9202 120.4134 120.5626 119.0146 121.8304 119.1578 119.0108 120.6183 119.6771 119.7045 120.4541 118.9825 120.5629 120.0444 119.9097 120.0456 120.2063 119.918 119.8751 119.6609 120.1527 120.1864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 10 10 10 7 7 7 7 7 8 8 5 5 5 8 8 8 5 5 7 7 8 8 25 25 6 6 25 25 13 13 13 34 34 34 9 9 9 34 34 34 2 2 11 11 2 2 6 6 3 3 5 5 4 4 4 26 26 26 27 27 27 5 5 30 30 6 6 33 33 4 4 31 31 32 32 11 11 35 35 13 13 18 18 13 13 17 17 15 15 37 37 15 15 38 38 17 17 39 39 18 18 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 10 10 10 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 22 23 9 28 29 6 11 6 11 1 22 23 1 22 23 3 24 3 24 5 12 5 12 2 24 2 24 10 26 27 10 26 27 15 31 32 15 31 32 3 12 3 12 14 30 14 30 16 33 16 33 1 28 29 1 28 29 1 28 29 16 35 16 35 14 36 14 36 17 18 17 18 17 18 12 36 12 36 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 174.8073 56.5308 -66.8237 -179.8515 -59.2922 60.4214 178.2119 -1.4495 1.055 -178.6064 -65.1523 55.4185 173.4366 111.5347 -127.8945 -9.8764 -1.0282 178.9311 -178.1707 1.7886 0.0772 179.9161 -179.7637 0.0753 0.5904 -179.3689 -179.5662 0.4745 157.9208 39.9495 -79.4905 -71.9123 170.1164 50.6764 -179.0897 57.9938 -58.808 49.8385 -73.0781 170.1201 -0.6773 179.4637 179.0258 -0.8332 -179.429 1.9916 0.9529 -177.6266 -179.6561 0.1765 0.1611 179.9938 177.9022 58.6661 -62.3374 -64.3085 176.4554 55.4518 52.0827 -67.1534 171.843 -0.4703 -179.8935 178.1143 -1.3089 0.3232 179.9528 -179.5113 0.1183 -133.4673 47.6655 -8.5696 172.5632 107.9836 -70.8836 -0.1678 -179.7979 179.2568 -0.3732 -178.4662 1.3993 0.4184 -179.7161 178.6957 -1.5497 -0.1872 179.5674 -0.3377 179.8462 179.7968 -0.0194 -0.1248 -179.8224 -179.8755 0.4269 0.0209 -179.9522 179.8368 -0.1364 0.2087 -179.8181 179.9064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:21,19,20,16,14,17,18,12,11,9,10,13,8,7,15,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3/rA:41ONNNC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s2s3;s4;s1s9;s5;s6;s4;s11;s13;s12s14;s15;s15;s17;s18;s19s20;s7;s7;s8;s3;s9;s9;s10;s10;s11;s13;s13;s12;s4;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336545 0.000000 4.233199 2.163907 0.000000 3.675615 5.995849 7.865644 0.000000 3.232395 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8.776046 11.199166 2.747599 10.020127 2.172641 11.141065 3.432321 1.095609 3.920818 2.183467 3.447256 6.764211 6.555856 8.774630 10.894318 4.259391 4.909498 4.554991 4.001143 7.944657 3.814781 2.938525 12.165826 2.966436 10.235614 12.088114 4.338978 0.000000 9.472324 11.791886 13.738661 5.773276 12.151931 13.409260 10.630084 12.806328 7.080251 8.194738 11.654391 14.202356 4.729267 12.544084 3.449106 13.771041 2.178413 3.920730 1.095491 3.439791 2.178929 10.662379 10.874129 12.955021 14.623364 7.338243 7.312946 8.190128 8.305601 10.731426 4.706133 5.302439 15.190864 5.591462 12.386382 14.482605 2.504272 5.016290 0.000000 8.290508 10.431715 12.504202 5.015871 11.209071 12.502851 9.022500 11.304956 6.416066 6.820656 11.053172 13.599497 4.731352 12.264266 3.448543 13.459985 3.917638 2.176743 3.438600 1.095824 2.179337 8.977332 8.882672 11.175551 13.352869 6.715922 7.191229 6.754449 6.409698 10.143346 5.589896 5.026723 14.592164 4.935142 12.374002 14.378240 5.014879 2.515715 4.345736 0.000000 9.825757 12.090629 14.151923 6.174964 12.671515 13.982158 10.759426 13.057566 7.631181 8.390242 12.315234 14.939740 5.462264 13.378291 3.938839 14.629753 3.442822 3.444052 2.180060 2.182389 1.095470 10.707430 10.799531 13.054546 15.033125 7.938440 8.152362 8.298120 8.224660 11.357519 5.923069 5.920600 15.950608 5.969760 13.323985 15.448156 4.346428 4.353905 2.512018 2.512101 0.000000 0.9491959 0.0791632 0.0753610 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= 233 234 234 234 235 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 10603 LenP2D= 33136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.69D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.530241344762 -897.571438890007 -0.041197545245 -897.611621460142 -0.040182570135 -896.107094861613 1.504526598529 -897.803802393832 -1.696707532220 -897.814998333193 -0.011195939361 -897.835456430224 -0.020458097030 -897.836083421470 -0.000626991247 -897.836266311896 -0.000182890425 -897.836289971811 -0.000023659916 -897.836296428469 -0.000006456658 -897.836545251024 -0.000248822555 -897.836545244335 0.000000006689 -897.836545651542 -0.000000407207 -897.836545751948 -0.000000100405 -897.836545776874 -0.000000024926 -897.836545777760 -0.000000000886 -897.836545777842 -0.000000000082 -897.836545777824 0.000000000018 -897.836545778 19 8.948614008331e+02 -5.017706044233e+03 1.751704312709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.05868075e+00 1.19263329e+00 4.45957743e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025818534 -0.001822473 -0.027106294 -0.025952259 0.003937866 0.015564131 0.016584654 0.021556325 -0.011608605 -0.006454147 0.010224345 0.011390621 -0.004131267 -0.015390671 0.002592433 0.016171884 -0.007299820 -0.006852838 -0.006320050 0.004214389 0.002025917 -0.004972851 0.018543834 -0.001160339 0.017925404 0.002204856 -0.008383017 -0.024378178 0.001388637 0.010419601 0.002050900 -0.009062028 0.000782774 0.005418693 -0.006550203 -0.001379500 -0.009356329 0.000705220 -0.005432297 -0.006522515 -0.006499286 0.004362132 0.025409825 0.002015746 -0.010340117 0.009828501 0.000445913 -0.004699665 -0.003472157 -0.012269551 0.004069709 -0.007511238 0.013085813 0.000706710 -0.004802286 -0.011957493 0.004998535 -0.006440414 0.011090156 0.000853300 -0.012133941 -0.001361272 0.004734559 0.003768132 -0.006374760 0.007440289 0.000098204 0.007910748 0.007273178 -0.003645313 0.004637363 0.000570477 0.002196347 0.003611958 -0.001647891 -0.001914136 0.005404524 -0.002845511 0.008880091 -0.010225233 -0.008710092 -0.002893001 -0.007868908 0.008574997 -0.005585701 0.006586814 0.005461537 -0.005436013 -0.004130493 0.002326306 0.002451797 -0.010777492 -0.008163612 0.003750841 0.005957431 -0.001128666 0.007190921 0.000933159 -0.003535044 -0.004857708 -0.004195473 0.009734133 -0.000115538 -0.004143765 0.000631825 0.003064221 -0.002620537 -0.001071373 0.004980953 -0.005446138 -0.002195700 0.004278275 0.004646934 -0.002275220 -0.002799655 -0.005711039 0.001772776 -0.004015412 0.005140679 0.000261843 -0.006158066 -0.000536075 0.001987995 0.027106294 0.008753696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -897.857192988465 -897.857316745481 -0.000123757016 -897.857316569493 0.000000175988 -897.857270566781 0.000046002712 -897.857270445014 0.000000121767 -897.857270952357 -0.000000507343 -897.857271034593 -0.000000082236 -897.857271039172 -0.000000004579 -897.857271039326 -0.000000000154 -897.857271039358 -0.000000000032 -897.857271039381 -0.000000000023 -897.857271039 11 8.933829428568e+02 -4.991752209848e+03 1.739919452649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13241 0.85934 0.94626 0.91736 0.97572 1.27776 1.15453 0.20114 0.42230 0.37773 1.15922 0.83095 0.83722 0.69213 1.02036 0.98421 1.07971 0.12281 0.07843 0.33142 1.15914 0.83111 0.83378 0.73188 1.02577 0.99905 1.09853 0.18022 0.14139 0.37560 1.15933 0.83108 0.83032 0.74949 0.89811 1.18740 0.96499 0.10361 0.40520 0.18897 1.17431 0.81398 0.76467 0.32774 0.86428 0.87360 0.86665 -0.06166 -0.08215 0.15837 1.17431 0.81399 0.76300 0.33016 0.93736 0.80397 0.86050 -0.02578 -0.06871 0.15995 1.17442 0.81423 0.75693 0.62812 0.71616 0.96780 0.88889 0.02488 0.15828 0.10690 1.17435 0.81427 0.78182 0.39951 0.81334 0.95995 0.79921 0.07048 0.10348 0.14032 1.17430 0.81426 0.73227 0.63123 0.81111 0.93059 0.89989 0.04078 0.22160 0.11816 1.17449 0.81407 0.75294 0.61891 0.67843 0.96439 0.91974 0.01901 0.19079 0.13018 1.17435 0.81409 0.75488 0.53970 0.93857 0.88656 0.79959 0.15120 0.01340 0.21213 1.17435 0.81415 0.75197 0.54250 0.91503 0.90134 0.80971 0.14594 0.03591 0.21033 1.17432 0.81419 0.73045 0.68274 0.83806 0.94989 0.85124 0.07163 0.25852 0.12457 1.17443 0.81412 0.76019 0.54899 0.87703 0.95118 0.76690 -0.00109 0.12040 0.18372 1.17440 0.81401 0.75492 0.40061 0.88067 0.87125 0.83048 -0.10050 -0.09878 0.04696 1.17444 0.81414 0.76166 0.54119 0.90151 0.92689 0.76488 0.07023 0.04935 0.17698 1.17440 0.81406 0.75224 0.55524 0.90293 0.87211 0.83365 0.10383 0.19796 0.23645 1.17439 0.81405 0.75215 0.55015 0.91250 0.87146 0.82725 0.10977 0.19664 0.16133 1.17442 0.81415 0.75679 0.52054 0.90526 0.87549 0.82082 0.07791 0.14132 0.12876 1.17442 0.81415 0.75613 0.52096 0.89752 0.87292 0.83177 0.00130 0.14177 0.20890 1.17443 0.81417 0.75684 0.53370 0.92098 0.85646 0.82228 0.14747 0.05748 0.15233 0.50862 0.25274 0.51171 0.26549 0.50022 0.18645 0.47708 0.14694 0.51310 0.25675 0.51149 0.28051 0.51414 0.28146 0.51201 0.25306 0.50873 0.21530 0.51432 0.28126 0.51290 0.25538 0.50828 0.22223 0.50294 0.23114 0.51018 0.22776 0.51015 0.22479 0.51605 0.24970 0.51425 0.23308 0.51523 0.25067 0.51559 0.25385 0.51496 0.24797 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.264552 -0.136471 -0.376466 -0.318509 0.300204 0.251237 -0.236616 -0.056733 -0.374196 -0.262953 -0.284474 -0.301217 -0.495612 -0.195867 0.425982 -0.181266 -0.442859 -0.369690 -0.215463 -0.219842 -0.236137 0.238649 0.222802 0.313332 0.375975 0.230153 0.207999 0.204394 0.234926 0.275961 0.204415 0.231715 0.269490 0.265920 0.262061 0.265060 0.234244 0.252670 0.234100 0.230558 0.237073 1.00000 6.84512185e+00 1.56408862e+00 3.08207841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 17.3986 3.9755 0.7834 17.8642 -3.5608 -88.9453 -117.9836 22.2859 -9.3669 0.9763 66.6024 -18.7821 -47.8203 22.2859 -9.3669 0.9763 508.2895 34.1635 -2.6385 129.5410 42.6101 -60.6683 11.9502 8.8256 -5.3088 -38.6361 -11348.0508 -974.6428 -450.1697 390.2852 -912.3001 -128.2751 -78.2442 6.7653 -63.3519 -2221.1013 -2831.0417 -270.7040 20.3713 -15.3194 -60.9790 0 -897.857271 3.801E-9 5.371E-6 49.5172579,-13.9640242,-35.5532337,16.5690391,-6.9640908,0.7258534 C01 [X(C17H20N3O1)] 6.8865787 1.5277252 0.2853218 @ -0.000017551 0.000003031 0.000006826 -0.000002884 0.000006829 0.000005962 -0.000002703 0.000001924 0.000001368 -0.000008035 0.000016859 0.000015716 0.000001145 0.000002659 0.000002650 -0.000001132 -0.000003309 0.000001205 -0.000000048 -0.000006388 -0.000004964 0.000006820 -0.000000095 0.000002801 0.000019083 -0.000008126 -0.000012804 0.000016711 -0.000002808 -0.000004183 0.000000666 0.000000803 -0.000002147 -0.000002820 0.000000833 -0.000000195 -0.000012151 -0.000005235 -0.000011638 -0.000002738 0.000001491 0.000003641 0.000008247 0.000003892 -0.000013305 0.000003607 0.000001290 0.000002799 0.000005096 0.000005473 0.000002535 -0.000013603 0.000000378 0.000010034 -0.000000849 0.000001759 -0.000000656 0.000007756 -0.000002087 -0.000003715 -0.000003591 -0.000005881 -0.000005609 0.000000332 -0.000001383 0.000004048 0.000001972 -0.000002694 0.000000193 -0.000000964 0.000001012 0.000002867 0.000000262 0.000002052 0.000003642 -0.000002450 0.000000793 0.000001303 0.000000486 0.000001553 -0.000000462 -0.000005811 0.000000145 0.000001479 0.000000373 0.000000792 0.000002253 0.000000841 -0.000002042 0.000000798 0.000001685 -0.000003045 -0.000000886 0.000000188 -0.000000504 0.000000318 0.000000846 0.000001236 0.000002676 0.000000837 -0.000007671 0.000002864 0.000000011 -0.000000599 -0.000000566 0.000000069 0.000000545 0.000001218 -0.000001443 -0.000001141 -0.000005978 0.000001302 -0.000000372 -0.000003347 0.000001527 -0.000001600 -0.000004525 -0.000001228 -0.000000377 -0.000001571 0.000000139 0.000000010 -0.000002645 262.20139999999986 AuxInfo=1/0/N:21,19,20,16,14,17,18,12,11,9,10,13,8,7,15,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3/rA:41ONNNC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s2s3;s4;s1s9;s5;s6;s4;s11;s13;s12s14;s15;s15;s17;s18;s19s20;s7;s7;s8;s3;s9;s9;s10;s10;s11;s13;s13;s12;s4;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000036891 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 1 1 AuxInfo=1/0/N:21,19,20,16,14,17,18,12,11,9,10,13,8,7,15,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3/rA:41ONNNC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s2s3;s4;s1s9;s5;s6;s4;s11;s13;s12s14;s15;s15;s17;s18;s19s20;s7;s7;s8;s3;s9;s9;s10;s10;s11;s13;s13;s12;s4;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7230.inp" -scrdir="/scratch/" chk=000036891-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000037 0.070186 0.026978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.5925562484 250 584 250 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:21,19,20,16,14,17,18,12,11,9,10,13,8,7,15,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3/rA:41ONNNC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s2s3;s4;s1s9;s5;s6;s4;s11;s13;s12s14;s15;s15;s17;s18;s19s20;s7;s7;s8;s3;s9;s9;s10;s10;s11;s13;s13;s12;s4;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334591 0.000000 4.344562 2.216238 0.000000 3.729420 6.051409 8.047658 0.000000 3.034730 1.419855 2.267394 6.575459 0.000000 4.230784 2.280136 1.414641 7.838141 1.426532 0.000000 1.440238 1.474997 3.643081 4.873848 2.571457 3.711676 0.000000 3.376660 1.358942 1.359839 7.055202 2.261312 2.266243 2.522389 0.000000 2.435405 4.759553 6.663519 1.471489 5.238899 6.444074 3.749759 5.744548 0.000000 1.492870 3.701055 5.793660 2.437377 4.411533 5.683463 2.441317 4.731178 1.534025 0.000000 3.339076 2.581957 3.615823 6.353624 1.408771 2.476786 3.214902 3.645680 5.112507 4.469550 0.000000 5.380608 3.629104 2.580466 8.812468 2.480299 1.409027 4.997234 3.651301 7.416692 6.801571 2.914942 0.000000 4.915293 7.245157 9.101215 1.486134 7.729098 8.909553 6.167202 8.159236 2.505534 3.780035 7.503378 9.827765 0.000000 4.672128 3.776692 4.167209 7.497961 2.393131 2.784003 4.599188 4.595408 6.265041 5.793129 1.408534 2.478665 8.552285 0.000000 6.185231 8.514341 10.462988 2.485359 9.038620 10.276788 7.320515 9.458300 3.836153 4.883595 8.757679 11.212260 1.523670 9.819897 0.000000 5.527736 4.177730 3.772151 8.631129 2.787692 2.392130 5.322210 4.598252 7.307730 6.814865 2.479305 1.408841 9.637907 1.427463 10.975214 0.000000 7.345347 9.674236 11.589143 3.670281 10.071229 11.303525 8.542151 10.657479 4.934006 6.107508 9.662202 12.139369 2.552159 10.610653 1.416564 11.792187 0.000000 6.493836 8.753168 10.775672 2.981725 9.437818 10.704683 7.431484 9.656492 4.395355 5.071411 9.258159 11.746073 2.556112 10.426780 1.418960 11.589962 2.443353 0.000000 8.565902 10.888077 12.861243 4.839879 11.324749 12.591487 9.684704 11.881916 6.200915 7.246072 10.898528 13.448670 3.855287 11.862877 2.459205 13.082668 1.414304 2.825246 0.000000 7.843633 10.074180 12.129421 4.336481 10.760921 12.052634 8.716132 10.988968 5.777508 6.392405 10.537342 13.090644 3.854970 11.694200 2.457314 12.896414 2.821815 1.412044 2.445525 0.000000 8.787266 11.071095 13.111230 5.111393 11.640841 12.937509 9.764927 12.035106 6.558534 7.371058 11.299962 13.891010 4.366830 12.364958 2.843371 13.596961 2.449285 2.451214 1.413254 1.415439 0.000000 2.122572 2.108663 4.244121 5.040288 2.841243 4.099955 1.111316 3.258757 4.102770 2.702312 3.144146 5.264014 6.447405 4.516448 7.468595 5.397140 8.658355 7.509127 9.726857 8.714452 9.754708 0.000000 2.132248 2.103957 3.936095 5.155298 3.443783 4.358902 1.110442 2.620352 4.166264 2.795911 4.270692 5.728439 6.407002 5.628072 7.485376 6.230553 8.792233 7.429703 9.877399 8.682292 9.831539 1.808680 0.000000 3.751201 2.175604 2.178452 7.226282 3.310554 3.314722 2.864749 1.086496 5.998606 4.937306 4.662278 4.667129 8.293056 5.671289 9.542306 5.673898 10.806054 9.625164 11.990279 10.934168 12.051278 3.674233 2.514116 0.000000 5.273487 3.195174 1.021473 8.945840 3.258384 2.176826 4.573278 2.114232 7.554184 6.713984 4.561781 2.965879 9.949223 4.950310 11.327506 4.316033 12.461548 11.632945 13.742751 12.992347 13.989647 5.200788 4.727734 2.571182 0.000000 2.695237 4.900807 6.586083 2.102313 5.476254 6.522700 4.036730 5.675863 1.105381 2.160453 5.556841 7.527096 2.614534 6.680570 4.062112 7.567821 5.159907 4.660121 6.465480 6.070963 6.853254 4.636839 4.298969 5.820961 7.388522 0.000000 2.606251 4.745456 6.548399 2.187894 4.916029 6.112197 3.974728 5.817351 1.115653 2.175798 4.557709 6.916563 3.001716 5.557462 4.354166 6.644819 5.223849 5.129672 6.544096 6.465259 7.080293 4.261975 4.633514 6.255317 7.462384 1.783778 0.000000 2.133897 4.000964 6.195740 2.698088 4.560049 5.935865 2.695366 5.176900 2.196268 1.111430 4.385270 6.982883 4.169938 5.689653 5.060454 6.843988 6.219380 5.161439 7.259986 6.371682 7.328640 2.478580 3.174677 5.474186 7.166150 3.096553 2.579924 0.000000 2.143185 4.077953 6.104086 2.708858 5.049721 6.231088 2.717310 4.897240 2.178601 1.107345 5.326844 7.459460 3.948882 6.694481 4.903933 7.627638 6.245604 4.830785 7.290572 6.117617 7.239071 3.063512 2.610588 4.859106 6.952579 2.469237 3.094457 1.806981 0.000000 2.965747 2.937087 4.457700 5.532659 2.192912 3.474621 3.041606 4.204269 4.420463 3.800010 1.092248 4.006846 6.732999 2.189202 7.903112 3.474569 8.785920 8.385823 9.979174 9.623925 10.361589 2.767348 4.146602 5.111489 5.450264 5.039298 3.851467 3.539132 4.741791 0.000000 5.205941 7.484811 9.240754 2.174672 7.783425 8.922534 6.557314 8.429331 2.810917 4.272859 7.432439 9.710978 1.115962 8.341029 2.163488 9.419277 2.617124 3.460517 4.028872 4.619147 4.848875 6.849606 6.942668 8.673882 10.088174 2.901495 2.894517 4.644812 4.664564 6.684808 0.000000 4.947102 7.218665 8.944520 2.099628 7.820771 8.901755 6.193273 7.978194 2.727681 3.943965 7.778975 9.879870 1.109352 8.861470 2.169955 9.834447 3.198639 2.938410 4.426396 4.240285 4.847920 6.640811 6.298471 8.002390 9.722249 2.382012 3.384197 4.575571 3.916343 7.121274 1.783630 0.000000 6.327899 4.476553 2.946390 9.800075 3.481360 2.198536 5.907668 4.217886 8.380185 7.780664 4.008411 1.093510 10.773714 3.473595 12.185383 2.187510 13.114101 12.727258 14.440167 14.085823 14.894114 6.231897 6.537746 5.124605 2.953816 8.409427 7.896931 8.016022 8.385159 5.100236 10.644628 10.766309 0.000000 4.101824 6.338795 8.420016 1.028504 6.747888 8.085662 5.133630 7.459107 2.100895 2.779476 6.348150 8.996338 2.091663 7.448220 2.646127 8.682616 3.650688 3.076016 4.700486 4.264186 4.955201 5.081354 5.516929 7.712494 9.365779 2.984132 2.490010 2.615059 3.194277 5.414773 2.576995 2.969959 10.028282 0.000000 5.279089 4.714288 5.259850 7.670815 3.391838 3.877557 5.343396 5.635280 6.552418 6.216784 2.164015 3.453888 8.681610 1.093993 9.879452 2.178269 10.555133 10.548779 11.773333 11.763070 12.335689 5.132511 6.418530 6.699337 6.040629 7.071102 5.732378 5.989295 7.198174 2.515511 8.381631 9.105543 4.357973 7.502037 0.000000 6.563908 5.270437 4.711356 9.524517 3.881195 3.391051 6.406594 5.638794 8.223227 7.816943 3.454831 2.164073 10.479739 2.179193 11.811437 1.093910 12.553434 12.487274 13.845083 13.780911 14.420286 6.445069 7.323679 6.702612 5.122905 8.489109 7.484052 7.815494 8.666475 4.360254 10.182048 10.707827 2.511384 9.539286 2.487035 0.000000 7.440551 9.740887 11.563311 3.964973 10.010175 11.195522 8.726774 10.731792 5.016613 6.344818 9.530561 11.933342 2.755008 10.369906 2.179387 11.524513 1.097248 3.438999 2.177652 3.919054 3.441254 8.884541 9.078135 10.957821 12.427063 5.195251 5.096867 6.501197 6.630794 8.690863 2.352825 3.398683 12.887386 3.969116 10.259846 12.222019 0.000000 5.853137 8.032389 10.056289 2.737262 8.832621 10.082652 6.667890 8.877995 4.014163 4.421243 8.776046 11.199166 2.747599 10.020127 2.172642 11.141065 3.432321 1.095609 3.920819 2.183467 3.447257 6.764211 6.555856 8.774630 10.894318 4.259392 4.909499 4.554991 4.001143 7.944657 3.814781 2.938525 12.165827 2.966436 10.235614 12.088115 4.338979 0.000000 9.472324 11.791885 13.738660 5.773276 12.151931 13.409259 10.630084 12.806327 7.080251 8.194738 11.654390 14.202356 4.729266 12.544084 3.449105 13.771041 2.178412 3.920730 1.095491 3.439791 2.178929 10.662379 10.874129 12.955020 14.623363 7.338242 7.312946 8.190127 8.305601 10.731425 4.706133 5.302439 15.190864 5.591462 12.386381 14.482604 2.504271 5.016290 0.000000 8.290508 10.431714 12.504202 5.015871 11.209071 12.502850 9.022499 11.304956 6.416066 6.820656 11.053172 13.599497 4.731352 12.264266 3.448544 13.459985 3.917639 2.176744 3.438600 1.095825 2.179338 8.977331 8.882672 11.175551 13.352869 6.715922 7.191229 6.754449 6.409698 10.143345 5.589897 5.026722 14.592164 4.935141 12.374002 14.378240 5.014879 2.515714 4.345737 0.000000 9.825757 12.090628 14.151923 6.174964 12.671515 13.982158 10.759426 13.057566 7.631181 8.390242 12.315234 14.939740 5.462264 13.378291 3.938840 14.629753 3.442821 3.444052 2.180059 2.182389 1.095470 10.707430 10.799531 13.054546 15.033125 7.938440 8.152363 8.298120 8.224661 11.357519 5.923069 5.920600 15.950608 5.969760 13.323985 15.448157 4.346428 4.353905 2.512018 2.512102 0.000000 C17H20N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:21,19,20,16,14,17,18,12,11,9,10,13,8,7,15,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3/rA:41ONNNC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s2;s2s3;s4;s1s9;s5;s6;s4;s11;s13;s12s14;s15;s15;s17;s18;s19s20;s7;s7;s8;s3;s9;s9;s10;s10;s11;s13;s13;s12;s4;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9491960 0.0791632 0.0753610 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 10603 LenP2D= 33136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.69D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.571177906810 -897.603175567708 -0.031997660898 -897.638762563438 -0.035586995730 -896.116838006476 1.521924556962 -897.824871316217 -1.708033309741 -897.834793294577 -0.009921978360 -897.856424217004 -0.021630922427 -897.857007703616 -0.000583486612 -897.857173347724 -0.000165644108 -897.857199149870 -0.000025802146 -897.857205312651 -0.000006162782 -897.857206809006 -0.000001496354 -897.857266084978 -0.000059275972 -897.857267775154 -0.000001690176 -897.857267615271 0.000000159882 -897.857267849344 -0.000000234073 -897.857267852302 -0.000000002959 -897.857267852555 -0.000000000252 -897.857267852583 -0.000000000028 -897.857267852600 -0.000000000017 -897.857267853 20 8.933828315953e+02 -4.991752025874e+03 1.739919370178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.51D+03 3.28D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.42D+02 2.46D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 5.54D-01 1.01D-01. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.24D-04 9.92D-04. 80 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.46D-08 1.28D-05. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.75D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.06D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.612 1.257 206.826 28.492 2.402 127.174 510.179 -7.901 426.675 79.839 1.219 229.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3551.700S Thu May 4 20:31:41 2017 -18.90454 -14.24859 -14.24587 -14.06737 -10.17082 -10.14364 -10.11742 -10.11319 -10.06446 -10.06230 -10.05818 -10.05384 -10.05297 -10.01772 -9.99744 -9.97279 -9.96153 -9.96022 -9.96012 -9.95913 -9.95888 -1.14699 -1.08397 -1.02176 -0.93595 -0.91014 -0.85269 -0.84209 -0.83401 -0.82943 -0.77699 -0.74683 -0.74076 -0.73541 -0.72808 -0.70933 -0.67357 -0.66400 -0.64846 -0.63052 -0.61872 -0.60938 -0.60097 -0.59877 -0.58443 -0.56691 -0.56491 -0.55224 -0.54369 -0.54044 -0.52982 -0.51343 -0.48977 -0.48350 -0.47670 -0.47178 -0.46759 -0.46318 -0.46123 -0.45450 -0.44336 -0.42875 -0.42335 -0.41451 -0.40952 -0.40511 -0.37633 -0.37314 -0.36890 -0.35562 -0.35334 -0.34637 -0.28087 -0.27844 -0.25430 -0.23441 -0.17686 -0.17436 -0.11077 -0.09672 -0.09259 -0.07965 -0.07498 -0.06439 -0.04828 -0.04410 -0.03673 -0.02543 -0.02128 -0.00025 0.00929 0.01447 0.01760 0.02154 0.02736 0.03306 0.03793 0.04286 0.04408 0.05443 0.05966 0.06729 0.07304 0.07903 0.07983 0.08658 0.08986 0.09076 0.09530 0.10014 0.10785 0.11234 0.12187 0.12387 0.12821 0.13019 0.14097 0.14517 0.15012 0.15651 0.16868 0.16930 0.18199 0.18610 0.19060 0.19139 0.19678 0.19970 0.20852 0.21589 0.22108 0.22508 0.22713 0.22852 0.23748 0.24197 0.24509 0.24749 0.24982 0.26764 0.27006 0.27083 0.28010 0.28264 0.28777 0.29320 0.29800 0.30365 0.30544 0.31696 0.32508 0.33641 0.34086 0.34493 0.34904 0.35657 0.35905 0.36733 0.37602 0.38652 0.40293 0.41503 0.41907 0.43058 0.43708 0.43887 0.45517 0.47162 0.47798 0.48027 0.49547 0.51156 0.53537 0.55126 0.56273 0.56475 0.57596 0.59324 0.60355 0.63237 0.64753 0.65556 0.66896 0.68014 0.69768 0.71766 0.72978 0.75288 0.77235 0.77703 0.78116 0.78936 0.79388 0.80389 0.83905 0.84377 0.85479 0.85871 0.87177 0.90045 0.91382 0.91855 0.92417 0.93211 0.94982 0.96734 0.97433 0.98866 1.00648 1.01166 1.02937 1.03315 1.04343 1.05656 1.06689 1.08133 1.09469 1.11644 1.13793 1.14814 1.19250 1.23889 1.26346 1.28903 1.31712 1.32588 1.42335 1.44925 1.63705 22.13390 22.26041 22.27292 22.33024 22.38919 22.41336 22.42537 22.47356 22.48948 22.49789 22.51415 22.51759 22.55879 22.60095 22.61671 22.62242 22.72066 31.28421 31.33090 31.41323 41.39621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.264512 -0.136572 -0.376514 -0.318570 0.300222 0.251321 -0.236520 -0.056797 -0.374055 -0.263007 -0.284429 -0.301213 -0.495449 -0.195915 0.425857 -0.181276 -0.442795 -0.369629 -0.215484 -0.219811 -0.236165 0.238605 0.222772 0.313397 0.375967 0.230112 0.207966 0.204419 0.234921 0.275941 0.204394 0.231668 0.269491 0.265895 0.262077 0.265065 0.234230 0.252653 0.234105 0.230547 0.237089 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C C C C C C C C C C C C -0.264512 -0.136572 -0.000548 -0.052675 0.300222 0.251321 0.224857 0.256600 0.064023 0.176334 -0.008488 -0.031722 -0.059387 0.066162 0.425857 0.083789 -0.208566 -0.116976 0.018621 0.010736 0.000924 1.00000 6.93705873e+00 -1.30711054e+00 -9.69622594e-02 3.33612141e+02 1.25652326e+00 2.06826394e+02 2.84920677e+01 2.40173333e+00 1.27173839e+02 -6.4205 -1.4489 -0.0008 -0.0008 0.0001 3.9056 12.7867 15.1475 25.2973 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5747 14.7152 25.2816 28.3662 47.9171 59.5176 81.6229 97.4300 124.6814 147.5407 175.8494 213.5430 222.8860 242.9338 262.0193 304.0512 369.3283 394.5898 404.8216 415.3273 454.0195 475.4744 501.1911 533.4640 566.9846 593.8371 600.3026 616.6217 631.2103 671.7260 695.1750 706.3003 742.1531 752.2559 756.4220 765.5242 767.7363 806.0836 822.7590 835.3634 857.9865 863.6875 877.5859 910.7239 918.0597 958.0452 967.2682 980.8959 990.3198 998.3104 1003.4440 1005.2692 1011.0078 1026.2446 1029.4306 1040.0590 1079.6045 1083.8051 1092.0477 1119.7167 1127.1690 1144.4224 1157.8238 1168.0943 1174.2402 1178.2280 1184.7202 1192.6912 1214.7236 1230.9566 1241.3667 1271.6406 1273.8494 1295.8551 1307.3563 1320.5596 1341.1972 1348.9978 1377.1255 1390.4365 1406.7480 1410.7914 1423.9842 1441.7056 1454.1435 1459.6822 1470.3201 1479.1212 1481.7863 1486.1836 1491.7393 1495.7519 1541.4014 1595.5000 1615.2016 1617.1750 1629.6079 2893.3018 2901.8428 2948.3462 2955.5773 2982.4579 2997.8470 3028.6861 3051.8005 3119.1865 3129.0556 3142.1011 3152.5140 3162.0421 3167.9136 3171.2928 3184.4797 3194.7467 3264.1503 3451.0354 3577.8248 4.7810 3.8325 4.6660 4.0463 4.7678 3.6699 2.1039 3.8028 4.6624 2.9787 4.7928 3.9346 3.7889 3.4290 3.1892 3.5924 4.5949 3.7546 2.8252 2.8967 3.6688 3.4552 4.2253 6.0072 3.5042 4.1250 4.5880 6.2180 4.2032 1.3179 1.1703 1.9191 4.6083 1.6537 4.2666 1.2918 4.9857 1.7248 1.7612 1.4722 1.2456 1.4122 5.4468 6.9663 1.3482 1.3653 2.0529 1.3909 6.1636 1.5810 1.3552 1.6230 2.0773 2.2208 5.2766 2.2989 3.0823 1.6099 3.2195 1.7448 1.6833 3.7469 1.2796 1.1025 1.0581 1.1689 1.1070 1.1671 2.3865 1.3654 2.2653 1.4736 1.1385 1.3534 2.8924 1.3338 1.4329 1.5536 1.9352 2.7265 2.5915 1.6610 3.7516 2.1121 1.2132 2.4375 1.0979 1.3772 1.3486 1.4475 1.1241 1.9673 4.3328 6.1139 6.1329 7.1276 7.0933 1.0690 1.0702 1.0549 1.0591 1.0904 1.1091 1.0952 1.0993 1.0880 1.0861 1.0912 1.0960 1.0882 1.1015 1.0919 1.0973 1.0997 1.1026 1.0749 1.0835 0.0004 0.0005 0.0018 0.0019 0.0064 0.0077 0.0083 0.0213 0.0427 0.0382 0.0873 0.1057 0.1109 0.1192 0.1290 0.1957 0.3693 0.3444 0.2728 0.2944 0.4456 0.4602 0.6253 1.0072 0.6637 0.8571 0.9741 1.3930 0.9867 0.3504 0.3332 0.5641 1.4955 0.5514 1.4383 0.4460 1.7314 0.6603 0.7024 0.6053 0.5403 0.6207 2.4716 3.4043 0.6695 0.7384 1.1316 0.7885 3.5615 0.9284 0.8040 0.9664 1.2510 1.3780 3.2946 1.4651 2.1167 1.1142 2.2621 1.2889 1.2601 2.8913 1.0107 0.8863 0.8596 0.9561 0.9154 0.9781 2.0747 1.2190 2.0567 1.4039 1.0885 1.3390 2.9127 1.3704 1.5187 1.6657 2.1624 3.1057 3.0216 1.9478 4.4820 2.5865 1.5114 3.0600 1.3984 1.7752 1.7446 1.8837 1.4738 2.5933 6.0653 9.1699 9.4270 10.9827 11.0986 5.2727 5.3098 5.4028 5.4511 5.7144 5.8727 5.9192 6.0323 6.2368 6.2653 6.3474 6.4178 6.4104 6.5133 6.4702 6.5560 6.6130 6.9219 7.5426 8.1714 0.1788 1.0402 0.5553 0.5428 2.1642 4.1018 4.7042 4.8463 5.4739 7.3176 1.8637 8.6466 7.8148 4.4571 0.2189 1.9002 2.0361 3.6472 0.4747 12.3480 12.3849 3.1509 5.4797 1.4925 2.5342 1.9351 7.4140 1.3330 2.9141 110.6703 99.7762 47.2019 4.2845 66.6343 2.3146 148.0771 12.9589 1.3802 4.1097 2.0964 0.1104 0.7975 0.4301 57.6396 11.0477 1.9526 2.6788 0.7583 0.2207 23.8016 0.1549 20.6691 3.0589 2.4048 196.8815 35.1135 4.4477 14.0354 9.2550 9.4048 28.1903 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