Gaussian 09 GINC-KIMIK2124 CBGUSER 000035495 EM64L-G09RevD.01 5-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 358.24899999999974 0 1 AuxInfo=1/0/N:14,10,27,28,23,24,25,26,19,20,21,22,15,16,11,12,13,17,18,8,9,3,4,7,5,6,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,27.1,28.1/rA:47O1O1N2N2NNN2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4s10;s3s5s7;s4s6s7;s10;s8;s9;s1s5s8;s2s6s9;s15;s15;s16;s16;s19;s20;s21;s22;s23s24;s25s26;s10;s10;s14;s14;s14;s5;s6;s8;s9;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25504.inp" -scrdir="/scratch/" chk=000035495.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 000035495 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 14 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 17 18 11 12 11 13 12 17 34 13 18 35 12 13 15 17 36 16 18 37 11 14 29 30 31 32 33 19 20 21 22 23 38 24 39 25 40 26 41 27 42 27 43 28 44 28 45 46 47 1.2267 1.2269 1.3428 1.3377 1.3428 1.3427 1.4149 1.4042 1.0162 1.4029 1.4115 1.0163 1.3377 1.3427 1.3953 1.4162 1.0171 1.415 1.4041 1.0169 1.4908 1.5269 1.0965 1.0965 1.0952 1.0944 1.0953 1.395 1.395 1.3852 1.3853 1.3948 1.0871 1.3949 1.0807 1.3948 1.0863 1.395 1.0795 1.3948 1.086 1.3949 1.0862 1.3947 1.0861 1.3949 1.0862 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|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 A74 A75 A76 A77 A78 11 11 12 12 17 13 13 18 12 15 15 17 16 16 18 11 11 11 14 14 29 3 3 4 3 3 5 4 4 6 10 10 10 31 31 32 8 8 19 9 9 21 1 1 5 2 2 6 15 15 23 15 15 24 16 16 25 16 16 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 13 17 34 34 18 35 35 13 17 36 36 18 37 37 14 29 30 29 30 30 4 10 10 5 7 7 6 7 7 31 32 33 32 33 33 19 20 20 21 22 22 5 8 8 6 9 9 23 38 38 24 39 39 25 40 40 26 41 41 27 42 42 27 43 43 28 44 44 28 45 45 24 46 46 26 47 47 112.9261 113.3626 127.9886 114.5302 117.4812 128.3796 114.526 117.0944 112.9278 128.6088 115.4714 115.9197 127.9838 115.424 116.5922 112.3768 109.5521 109.5503 109.3042 109.3091 106.5789 126.6353 116.6855 116.6792 116.2594 127.5085 116.232 116.6866 126.6397 116.6737 111.0719 110.2587 111.0703 108.2244 107.8821 108.2243 119.9955 120.0079 119.9967 119.2917 119.3027 121.4056 125.3349 124.7049 109.9602 124.9488 125.3274 109.7238 120.0008 120.7892 119.2099 119.9952 124.5083 115.4964 119.2972 121.2899 119.4128 119.2914 125.3026 115.406 120.0014 120.0066 119.992 120.0 120.0836 119.9164 120.0048 120.0022 119.993 119.9964 120.0887 119.9149 120.0058 119.9965 119.9977 120.0045 119.9989 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 12 12 11 11 13 13 11 11 17 17 34 34 12 12 34 34 18 18 35 35 13 13 35 35 13 13 12 12 17 17 36 36 15 15 36 36 18 18 37 37 16 16 37 37 14 14 29 29 30 30 11 11 11 29 29 29 30 30 30 8 8 20 20 8 8 19 19 9 9 22 22 9 9 21 21 15 15 38 38 15 15 39 39 16 16 40 40 16 16 41 41 19 19 42 42 20 20 43 43 21 21 44 44 22 22 45 45 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 12 12 11 11 13 13 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 12 12 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 4 10 5 7 3 10 6 7 3 7 3 7 1 8 1 8 4 7 4 7 2 9 2 9 3 5 4 6 19 20 19 20 1 5 1 5 21 22 21 22 2 6 2 6 3 4 3 4 3 4 31 32 33 31 32 33 31 32 33 23 38 23 38 24 39 24 39 25 40 25 40 26 41 26 41 27 42 27 42 27 43 27 43 28 44 28 44 28 45 28 45 24 46 24 46 23 46 23 46 26 47 26 47 25 47 25 47 -0.0007 179.9955 179.9566 -0.0056 -0.0024 -179.9986 -179.9633 0.0125 -179.9448 0.0218 0.035 -179.9985 0.0024 -179.9983 -179.9768 0.0224 -179.9465 0.0752 0.0093 -179.969 0.0015 -179.9949 -179.9534 0.0502 0.0138 -179.9484 -0.0175 179.9583 179.9966 -0.0324 -0.0001 179.9709 -0.0035 179.9973 179.9932 -0.006 -179.9999 -0.0469 0.0235 179.9765 0.01 -179.9936 179.9864 -0.0172 -90.0126 89.9839 148.2794 -31.724 31.7003 -148.3032 -60.0372 179.9983 60.0348 61.8119 -58.1526 -178.116 178.1126 58.1481 -61.8153 179.9849 -0.0142 0.0138 -179.9853 -179.9801 0.019 -0.0091 179.99 179.9821 -0.0351 0.0302 -179.9871 -179.9678 0.0256 -0.0159 179.9776 -0.0142 179.9989 179.9849 -0.002 0.0047 179.9984 -179.9944 -0.0007 -0.0289 179.9883 179.988 0.0052 0.0003 -179.9976 -179.9938 0.0084 0.0099 -179.995 179.9967 -0.0081 -0.0051 179.9997 -179.9988 0.006 0.0138 -179.9933 179.9967 -0.0105 0.0006 -179.9923 179.9984 0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 282 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 15877 LenP2D= 47464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.10D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00288 0.00410 0.00893 0.01104 0.01316 0.01481 0.01539 0.01581 0.01594 0.01623 0.01657 0.01679 0.01711 0.02030 0.02088 0.02131 0.02154 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02168 0.02177 0.02205 0.02218 0.02239 0.02284 0.02414 0.02478 0.02551 0.03033 0.04246 0.04451 0.04994 0.05414 0.05590 0.05637 0.05661 0.09217 0.12654 0.13762 0.14662 0.15453 0.15659 0.15945 0.15973 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16014 0.16047 0.16111 0.19405 0.19954 0.20962 0.21867 0.22001 0.22006 0.22029 0.22252 0.22504 0.23073 0.23600 0.23861 0.24159 0.24653 0.24849 0.24985 0.24994 0.25026 0.25097 0.25494 0.26498 0.27201 0.30309 0.33579 0.34020 0.34075 0.34196 0.34215 0.34292 0.35124 0.35225 0.35246 0.35249 0.35260 0.35269 0.35276 0.35320 0.35620 0.35992 0.37364 0.39264 0.39894 0.41812 0.42291 0.42470 0.42852 0.43841 0.44133 0.44313 0.44799 0.44839 0.44942 0.45000 0.45527 0.45993 0.46418 0.46478 0.46489 0.46493 0.46881 0.47772 0.48242 0.48888 0.51616 0.52316 0.53917 0.56375 0.56841 0.57494 0.61823 0.89496 0.92508 RFO step: Lambda=-1.58158621D-07. 1 2 3 0.00183982 0.00000216 0.00000000 0.00000146 0.00000115 0.00000115 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 R44 R45 R46 R47 R48 R49 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 A74 A75 A76 A77 A78 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 D104 D105 D106 D107 2.36518 2.36522 2.58501 2.60646 2.58527 2.60603 2.62750 2.72124 1.93634 2.62721 2.72163 1.93638 2.57237 2.57289 2.69377 2.64541 1.93271 2.69410 2.64499 1.93271 2.84953 2.93585 2.08563 2.08537 2.08662 2.08694 2.08671 2.68614 2.68423 2.68608 2.68413 2.66311 2.07537 2.66777 2.06249 2.66313 2.07536 2.66782 2.06249 2.67295 2.07036 2.67141 2.07067 2.67294 2.07036 2.67140 2.07067 2.06933 2.06933 2.00757 2.00772 2.21494 1.96902 2.07630 2.21475 1.96932 2.07632 1.98263 2.22849 2.01702 2.03549 2.22855 2.01701 2.03543 1.93679 1.89769 1.89761 1.91243 1.91353 1.90544 2.16666 2.05825 2.05736 1.98770 2.20027 2.09387 1.98821 2.20012 2.09354 1.93131 1.92479 1.93168 1.89134 1.89253 1.89106 2.04392 2.14924 2.09002 2.04380 2.14922 2.09017 2.16823 2.19729 1.91701 2.16796 2.19752 1.91702 2.09990 2.09338 2.08989 2.07977 2.08826 2.11510 2.09983 2.09345 2.08991 2.07970 2.08831 2.11511 2.09880 2.08553 2.09886 2.11782 2.07347 2.09188 2.09877 2.08558 2.09884 2.11778 2.07351 2.09187 2.08003 2.10052 2.10263 2.08010 2.10048 2.10260 0.02979 3.12423 3.09777 0.01240 -0.02966 -3.12411 -3.09868 -0.01269 2.83575 -0.35830 -0.07279 3.01636 -0.46709 2.71121 2.42871 -0.67617 -2.83687 0.35660 0.07232 -3.01739 0.47305 -2.70620 -2.42349 0.68044 -0.04824 -3.13049 0.04840 3.13132 -3.09993 0.04323 0.11576 -3.02427 -0.12625 2.97787 2.94057 -0.23849 3.09986 -0.04324 -0.11586 3.02423 0.12620 -2.97694 -2.94060 0.23944 -1.56280 1.53463 2.61580 -0.56995 0.54309 -2.64266 -1.04806 -3.14050 1.05036 1.04777 -1.04467 -3.13700 3.13868 1.04624 -1.04609 3.14074 0.00187 -0.00237 -3.14123 -3.13562 0.01756 0.00758 -3.12243 -3.14073 -0.00189 0.00231 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0.00000 0.00001 -0.00006 -0.00005 0.00002 0.00001 0.00006 0.00005 -0.00001 -0.00003 0.00004 0.00002 -0.00004 -0.00004 -0.00007 -0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00014 0.00012 0.00005 -0.00009 -0.00005 0.00002 -0.00008 -0.00001 -0.00007 0.00014 -0.00040 -0.00012 0.00024 -0.00007 0.00005 -0.00010 -0.00001 -0.00023 0.00029 -0.00001 0.00002 0.00006 -0.00003 -0.00005 -0.00003 -0.00001 -0.00003 0.00002 -0.00004 0.00007 0.00002 -0.00009 -0.00003 -0.00004 -0.00002 -0.00012 -0.00002 -0.00008 -0.00001 0.00000 -0.00002 -0.00009 -0.00001 0.00001 -0.00002 -0.00008 -0.00001 -0.00002 -0.00003 -0.00006 -0.00005 0.00003 0.00037 -0.00015 0.00039 0.00015 -0.00019 -0.00004 0.00019 0.00001 -0.00027 0.00000 0.00005 -0.00011 -0.00024 0.00013 0.00010 -0.00006 -0.00003 0.00009 0.00010 -0.00011 0.00000 0.00019 0.00001 -0.00014 -0.00015 0.00004 0.00010 -0.00006 -0.00001 -0.00006 0.00004 0.00007 0.00003 -0.00012 0.00006 0.00006 0.00004 0.00001 -0.00004 -0.00015 0.00004 0.00008 0.00014 -0.00026 0.00012 -0.00002 -0.00005 0.00007 -0.00006 -0.00012 0.00018 0.00003 -0.00010 0.00007 -0.00001 -0.00015 0.00016 -0.00004 0.00006 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00006 0.00003 0.00005 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00027 -0.00007 0.00078 -0.00038 0.00010 0.00044 -0.00011 -0.00045 0.00099 0.00208 -0.00027 0.00081 -0.00368 -0.00292 -0.00229 -0.00153 -0.00152 -0.00120 0.00023 0.00054 -0.00132 -0.00135 -0.00320 -0.00323 0.00010 -0.00114 0.00035 -0.00001 0.00043 0.00007 0.00169 0.00133 0.00075 -0.00003 -0.00051 -0.00129 -0.00011 0.00031 -0.00121 -0.00078 -0.00032 -0.00030 0.00077 0.00080 -0.00024 -0.00055 -0.00011 -0.00042 -0.00036 -0.00067 -0.00004 -0.00003 -0.00003 -0.00006 -0.00006 -0.00005 0.00001 0.00001 0.00001 -0.00029 -0.00010 0.00006 0.00025 0.00031 0.00032 -0.00006 -0.00005 0.00046 0.00029 0.00005 -0.00012 -0.00046 -0.00048 -0.00003 -0.00004 -0.00007 -0.00004 -0.00026 -0.00023 0.00008 0.00000 0.00007 -0.00002 0.00004 0.00003 0.00021 0.00021 -0.00009 0.00003 -0.00007 0.00005 0.00008 0.00004 0.00005 0.00001 -0.00009 -0.00004 -0.00001 0.00004 -0.00015 -0.00008 -0.00015 -0.00008 0.00017 0.00011 0.00006 -0.00001 2.36533 2.36534 2.58506 2.60636 2.58522 2.60605 2.62742 2.72124 1.93627 2.62735 2.72123 1.93625 2.57261 2.57283 2.69382 2.64531 1.93270 2.69387 2.64528 1.93270 2.84955 2.93590 2.08560 2.08532 2.08659 2.08693 2.08668 2.68615 2.68419 2.68615 2.68415 2.66302 2.07534 2.66773 2.06247 2.66302 2.07534 2.66774 2.06248 2.67295 2.07034 2.67132 2.07066 2.67295 2.07034 2.67132 2.07066 2.06931 2.06931 2.00751 2.00767 2.21498 1.96939 2.07615 2.21514 1.96947 2.07613 1.98260 2.22868 2.01702 2.03522 2.22855 2.01706 2.03531 1.93655 1.89782 1.89771 1.91237 1.91350 1.90553 2.16675 2.05815 2.05735 1.98789 2.20027 2.09373 1.98806 2.20015 2.09364 1.93125 1.92478 1.93162 1.89138 1.89260 1.89109 2.04380 2.14930 2.09008 2.04383 2.14923 2.09013 2.16809 2.19733 1.91709 2.16810 2.19726 1.91714 2.09988 2.09333 2.08996 2.07970 2.08814 2.11528 2.09986 2.09335 2.08998 2.07969 2.08816 2.11527 2.09876 2.08558 2.09884 2.11783 2.07344 2.09190 2.09875 2.08560 2.09884 2.11781 2.07345 2.09191 2.08009 2.10049 2.10260 2.08011 2.10049 2.10259 0.03006 3.12416 3.09855 0.01201 -0.02956 -3.12367 -3.09880 -0.01314 2.83674 -0.35622 -0.07306 3.01717 -0.47077 2.70829 2.42643 -0.67769 -2.83839 0.35539 0.07255 -3.01685 0.47173 -2.70755 -2.42669 0.67721 -0.04814 -3.13163 0.04875 3.13131 -3.09949 0.04331 0.11745 -3.02293 -0.12550 2.97784 2.94006 -0.23978 3.09975 -0.04292 -0.11706 3.02345 0.12587 -2.97725 -2.93983 0.24024 -1.56305 1.53408 2.61569 -0.57037 0.54273 -2.64333 -1.04810 -3.14054 1.05033 1.04771 -1.04473 -3.13705 3.13869 1.04624 -1.04608 3.14045 0.00177 -0.00231 -3.14099 -3.13532 0.01788 0.00752 -3.12248 -3.14027 -0.00160 0.00236 3.14103 3.13513 -0.01816 -0.00756 3.12233 -0.00366 3.14003 3.13502 -0.00447 -0.00695 -3.14150 3.12286 -0.01169 0.00364 -3.14004 -3.13503 0.00447 0.00696 3.14151 -3.12275 0.01181 0.00429 -3.14046 -3.13942 -0.00098 0.00106 -3.13738 3.13553 -0.00290 -0.00432 3.14045 3.13938 0.00096 -0.00102 3.13739 -3.13551 0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000018 0.007037 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.194693e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 14 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 17 18 11 12 11 13 12 17 34 13 18 35 12 13 15 17 36 16 18 37 11 14 29 30 31 32 33 19 20 21 22 23 38 24 39 25 40 26 41 27 42 27 43 28 44 28 45 46 47 1.2516 1.2516 1.3679 1.3793 1.3681 1.379 1.3904 1.44 1.0247 1.3903 1.4402 1.0247 1.3612 1.3615 1.4255 1.3999 1.0227 1.4257 1.3997 1.0227 1.5079 1.5536 1.1037 1.1035 1.1042 1.1044 1.1042 1.4214 1.4204 1.4214 1.4204 1.4093 1.0982 1.4117 1.0914 1.4093 1.0982 1.4117 1.0914 1.4145 1.0956 1.4136 1.0958 1.4145 1.0956 1.4136 1.0958 1.095 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 11 11 12 12 17 13 13 18 12 15 15 17 16 16 18 11 11 11 14 14 29 3 3 4 3 3 5 4 4 6 10 10 10 31 31 32 8 8 19 9 9 21 1 1 5 2 2 6 15 15 23 15 15 24 16 16 25 16 16 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 13 17 34 34 18 35 35 13 17 36 36 18 37 37 14 29 30 29 30 30 4 10 10 5 7 7 6 7 7 31 32 33 32 33 33 19 20 20 21 22 22 5 8 8 6 9 9 23 38 38 24 39 39 25 40 40 26 41 41 27 42 42 27 43 43 28 44 44 28 45 45 24 46 46 26 47 47 115.0251 115.0339 126.9069 112.8168 118.963 126.896 112.8339 118.9641 113.5965 127.6831 115.5665 116.6248 127.6867 115.5662 116.6214 110.9697 108.7295 108.7248 109.5741 109.6373 109.1736 124.1403 117.9292 117.8778 113.8869 126.0661 119.9697 113.916 126.0573 119.9511 110.656 110.2825 110.6769 108.3656 108.4337 108.3495 117.1079 123.1426 119.7494 117.1009 123.1412 119.7579 124.2306 125.8955 109.8368 124.2147 125.9089 109.8374 120.3157 119.942 119.7421 119.1618 119.6483 121.1865 120.3114 119.9457 119.7428 119.1578 119.6516 121.1871 120.2523 119.4918 120.2558 121.3419 118.8012 119.8557 120.2504 119.4948 120.2546 121.3398 118.8034 119.8555 119.1771 120.3509 120.4717 119.1809 120.3489 120.4699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 12 12 11 11 13 13 11 11 17 17 34 34 12 12 34 34 18 18 35 35 13 13 35 35 13 13 12 12 17 17 36 36 15 15 36 36 18 18 37 37 16 16 37 37 14 14 29 29 30 30 11 11 11 29 29 29 30 30 30 8 8 20 20 8 8 19 19 9 9 22 22 9 9 21 21 15 15 38 38 15 15 39 39 16 16 40 40 16 16 41 41 19 19 42 42 20 20 43 43 21 21 44 44 22 22 45 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 12 12 11 11 13 13 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 12 12 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 4 10 5 7 3 10 6 7 3 7 3 7 1 8 1 8 4 7 4 7 2 9 2 9 3 5 4 6 19 20 19 20 1 5 1 5 21 22 21 22 2 6 2 6 3 4 3 4 3 4 31 32 33 31 32 33 31 32 33 23 38 23 38 24 39 24 39 25 40 25 40 26 41 26 41 27 42 27 42 27 43 27 43 28 44 28 44 28 45 28 45 24 46 24 46 23 46 23 46 26 47 26 47 25 47 25 1.7071 179.0049 177.4893 0.7102 -1.6993 -178.9984 -177.5415 -0.7273 162.4762 -20.529 -4.1703 172.8245 -26.7625 155.3409 139.1551 -38.7415 -162.5409 20.4315 4.1437 -172.884 27.1038 -155.0541 -138.8557 38.9864 -2.7638 -179.364 2.7729 179.4115 -177.6127 2.4771 6.6326 -173.2776 -7.2337 170.6195 168.4823 -13.6644 177.6088 -2.4772 -6.6382 173.2758 7.2305 -170.5664 -168.484 13.7192 -89.542 87.928 149.8744 -32.6556 31.1168 -151.4132 -60.0494 -179.9375 60.181 60.0329 -59.8552 -179.7367 179.8331 59.945 -59.9366 179.951 0.1071 -0.1356 -179.9795 -179.6578 1.006 0.4343 -178.9019 -179.9505 -0.1081 0.1325 179.9749 179.6564 -1.0129 -0.4318 178.8989 -0.2057 179.9127 179.6385 -0.2432 -0.4028 -179.9947 178.9228 -0.6691 0.2064 -179.9129 -179.6363 0.2444 0.4035 179.9936 -178.9167 0.6735 0.2411 -179.9373 -179.8782 -0.0565 0.0656 -179.7559 179.6532 -0.1682 -0.2387 179.9395 179.8815 0.0597 -0.0687 179.7529 -179.6546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 358.24899999999974 AuxInfo=1/0/N:14,10,27,28,23,24,25,26,19,20,21,22,15,16,11,12,13,17,18,8,9,3,4,7,5,6,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,27.1,28.1/rA:47O1O1N2N2NNN2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4s10;s3s5s7;s4s6s7;s10;s8;s9;s1s5s8;s2s6s9;s15;s15;s16;s16;s19;s20;s21;s22;s23s24;s25s26;s10;s10;s14;s14;s14;s5;s6;s8;s9;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289323 0.000000 4.297111 5.142164 0.000000 5.131573 4.303908 2.399604 0.000000 2.338564 4.572217 2.337926 4.084483 0.000000 4.560177 2.341287 4.083941 2.337344 4.674207 0.000000 2.740926 2.751703 2.399581 2.399494 2.337638 2.337116 0.000000 2.342814 5.594715 4.612834 6.330776 2.309806 6.477401 4.250517 0.000000 5.586595 2.338561 6.324813 4.603781 6.476009 2.302485 4.247085 7.836500 0.000000 6.575965 6.584106 2.413192 2.413108 4.751029 4.750364 4.171787 7.016512 7.007043 0.000000 5.145684 5.154476 1.342798 1.342796 3.530117 3.529530 2.681016 5.839305 5.831212 1.490771 0.000000 2.986680 4.037958 1.337665 2.669622 1.414861 3.520870 1.337735 3.686941 5.565813 3.604438 2.234247 0.000000 4.029194 2.986825 2.681026 1.342749 3.529848 1.402914 1.342670 5.576111 3.668936 3.612867 2.244117 2.234222 0.000000 7.279176 7.285982 3.254197 3.253851 5.451272 5.450289 4.958256 7.638088 7.627796 1.526886 2.507366 4.394281 4.401778 0.000000 2.986455 6.231355 5.993506 7.597578 3.668925 7.478542 5.387667 1.395303 8.554986 8.402328 7.193465 5.001700 6.730233 9.008988 0.000000 6.232814 2.986535 7.608996 6.003681 7.490542 3.680000 5.399285 8.562882 1.414984 8.412285 7.204155 6.736768 5.001808 9.017761 9.096026 0.000000 1.226686 4.266893 3.682589 5.070827 1.404176 5.063791 2.871942 1.416250 6.457273 6.079339 4.764625 2.533615 4.210894 6.761850 2.533536 7.252254 0.000000 4.264631 1.226885 5.082144 3.691387 5.075506 1.411501 2.883519 6.466335 1.404069 6.088510 4.774727 4.216891 2.533656 6.769819 7.249728 2.533578 5.074521 0.000000 4.366419 7.624739 6.927845 8.745243 4.693673 8.804338 6.640820 2.416393 9.945218 9.292882 8.201186 6.092194 7.975929 9.849788 1.394971 10.488860 3.770620 8.630731 0.000000 2.835631 5.735012 6.658014 7.902384 4.342176 7.358661 5.545333 2.416570 8.067430 9.057771 7.727654 5.493585 6.856856 9.693286 1.395001 8.409089 2.978433 6.871002 2.416146 0.000000 7.615483 4.354687 8.739400 6.919807 8.801929 4.687495 6.636636 9.942088 2.416387 9.284141 8.193732 7.965570 6.074583 9.840065 10.479973 1.385212 8.620977 3.755123 11.872303 9.774032 0.000000 5.724966 2.817428 7.894108 6.647410 7.353588 4.331748 5.537604 8.060471 2.416562 9.047325 7.717885 6.846652 5.474001 9.681914 8.399571 1.385258 6.860640 2.958815 9.771483 7.552800 2.416108 0.000000 5.322844 8.455878 8.274756 9.997796 5.999272 9.865201 7.803526 3.690890 10.794429 10.656252 9.525741 7.373754 9.146146 11.210206 2.416042 11.192288 4.946403 9.543053 1.394822 2.789829 12.560752 10.339301 0.000000 4.160425 6.801337 8.050290 9.269670 5.728543 8.599918 6.895447 3.691056 9.093913 10.451950 9.121343 6.887554 8.188737 11.073026 2.416081 9.271873 4.372791 7.987113 2.789774 1.394916 10.599853 8.274507 2.415969 0.000000 8.446053 5.308024 9.991296 8.266275 9.861667 5.992166 7.798175 10.788842 3.690861 10.647257 9.517823 9.135716 7.355468 11.200203 11.182823 2.398986 9.532888 4.929026 12.558436 10.338896 1.394788 2.789795 13.122805 11.017758 0.000000 6.791060 4.141427 9.261177 8.039793 8.594037 5.718330 6.887263 9.084560 3.691095 10.441569 9.111569 8.178690 6.868003 11.061717 9.261887 2.399098 7.976629 4.353209 10.594772 8.270998 2.789777 1.394956 11.015502 8.803701 2.415968 0.000000 5.239681 8.097086 8.767936 10.231275 6.432994 9.774615 7.913149 4.185048 10.412296 11.180218 9.935216 7.715786 9.239670 11.767068 2.789745 10.641598 5.188288 9.258627 2.415883 2.416016 11.978141 9.664091 1.394779 1.394859 12.411582 10.196582 0.000000 8.086953 5.222042 10.223631 8.758330 9.769622 6.424116 7.906126 10.404003 4.185072 11.170466 9.926263 9.229431 7.696587 11.756355 10.631766 2.770089 9.248257 5.169153 11.973558 9.660962 2.415841 2.416076 12.409506 10.196477 1.394718 1.394938 11.588703 0.000000 7.210959 6.806756 3.266706 2.540255 5.560356 4.763884 4.654851 7.847844 6.904571 1.096474 2.125730 4.320344 3.847465 2.154194 9.217889 8.315923 6.831190 6.153289 10.160490 9.793856 9.066223 9.080154 11.508544 11.186290 10.448961 10.461187 11.974734 11.081516 0.000000 6.799575 7.220351 2.540236 3.266704 4.764437 5.559805 4.654906 6.914869 7.839197 1.096465 2.125700 3.841235 4.329921 2.154250 8.306509 9.228481 6.145147 6.841248 9.075679 9.091001 10.152431 9.784248 10.458546 10.471927 11.500227 11.176691 11.091733 11.965710 1.758003 0.000000 7.361519 6.961117 3.710508 3.084781 5.796029 5.030441 4.929330 7.995812 7.064265 2.175627 2.780033 4.633848 4.192619 1.095211 9.330564 8.432193 7.003611 6.337623 10.263029 9.886753 9.171617 9.173607 11.588135 11.256329 10.527368 10.529309 12.040385 11.144475 2.515725 3.072816 0.000000 8.322905 8.329625 4.186226 4.185945 6.412391 6.411462 6.005356 8.569001 8.558230 2.164793 3.450018 5.400372 5.407619 1.094407 9.948750 9.957241 7.756714 7.764418 10.724443 10.692229 10.714190 10.680651 12.099231 12.070758 12.088777 12.059252 12.717481 12.706459 2.479716 2.479756 1.773955 0.000000 6.956007 7.368900 3.085219 3.710126 5.031530 5.794988 4.929369 7.075257 7.986479 2.175646 2.780014 4.187326 4.642404 1.095261 8.424456 9.339617 6.331131 7.012137 9.182044 9.185725 10.254059 9.875918 10.538082 10.541349 11.578754 11.245472 11.155915 12.030191 3.072812 2.515819 1.770803 1.773995 0.000000 3.207523 5.583627 2.444126 4.600383 1.016199 5.533418 3.226248 2.395416 7.436435 4.753767 3.774265 2.056295 4.288581 5.390546 3.781437 8.485950 2.078774 6.042998 4.545345 4.726152 9.784868 8.369390 5.920801 6.060769 10.864036 9.609081 6.564404 10.785363 5.653851 4.564844 5.897576 6.258681 4.855106 0.000000 5.571692 3.208058 4.599770 2.443369 5.533497 1.016310 3.225822 7.438477 2.384965 4.752843 3.773528 4.278439 2.045670 5.389328 8.474020 3.790875 6.031241 2.081334 9.787693 8.374609 4.537183 4.714903 10.867853 9.615019 5.912243 6.049833 10.790497 6.554490 4.563959 5.653034 4.853789 6.257482 5.896377 6.329710 0.000000 3.201309 6.338801 4.441489 6.444079 2.374959 6.935609 4.620621 1.017059 8.498157 6.768991 5.751327 3.780727 5.881725 7.348102 2.049850 9.324891 2.073503 7.103347 2.546649 3.305077 10.691499 8.914815 3.935617 4.464002 11.603647 9.990737 4.712675 11.287164 7.660707 6.535753 7.823708 8.205291 6.717409 2.015620 7.846330 0.000000 6.331861 3.201138 6.440516 4.435215 6.936426 2.372972 4.620295 8.500826 1.016859 6.761447 5.745661 5.872518 3.766245 7.339766 9.317914 2.066786 7.095459 2.069694 10.696548 8.923459 2.545797 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10.633563 10.327669 9.820346 4.476088 10.301968 2.302479 12.112365 9.849052 0.000000 5.531742 2.216779 7.487322 6.361607 6.951911 4.198840 5.137061 7.546338 2.750766 8.758113 7.403011 6.412551 5.140992 9.151983 7.968908 2.177744 6.485917 2.768028 9.270087 7.393906 3.445204 1.091422 9.972764 8.272359 3.929009 2.186323 9.530456 3.455391 8.910596 9.536124 8.564125 10.193271 9.212581 7.967140 4.769639 8.234958 3.751100 9.855767 6.449892 4.352775 0.000000 6.440663 10.033062 9.076796 10.875767 6.869487 10.856473 8.708898 4.597470 11.605961 11.458697 10.369279 8.205894 10.058298 12.136221 3.444354 12.124409 5.918918 10.687098 2.169447 3.933224 13.228091 11.769365 1.095589 3.436230 13.941616 12.579846 2.182351 13.645226 12.268305 11.129809 12.591944 12.990659 11.492117 6.787356 11.824512 4.628065 12.040032 2.493449 5.024492 13.635734 11.000901 0.000000 4.721266 7.684743 8.796958 9.984525 6.559773 9.324114 7.609341 4.660608 9.606086 11.219123 9.886100 7.605438 8.880703 11.605721 3.430572 9.784334 5.139992 8.695531 3.909416 2.164285 11.003798 9.007652 3.433829 1.095752 11.481239 9.601857 2.177458 10.838650 12.013823 11.298790 11.691947 12.626339 10.961034 6.984621 10.345381 5.492516 10.340359 5.007652 2.504954 11.693638 8.110502 4.345613 0.000000 10.026004 6.440879 10.873459 9.076975 10.851328 6.869420 8.705476 11.603297 4.597548 11.458443 10.368725 10.054407 8.204602 12.112664 12.121548 3.444319 10.682275 5.918815 13.227057 11.764483 2.169490 3.933263 13.940470 12.575098 1.095586 3.436244 13.642407 2.182334 11.136187 12.278176 11.454519 12.967722 12.564969 11.819047 6.788641 12.039099 4.628124 13.636026 10.994304 2.493520 5.024529 14.837710 12.477307 0.000000 7.682958 4.721764 9.984664 8.797650 9.323877 6.560010 7.609202 9.609151 4.660747 11.219379 9.886675 8.880246 7.605875 11.589869 9.787625 3.430526 8.696084 5.140159 11.008883 9.009009 3.909459 2.164335 11.486433 9.603522 3.433852 1.095752 10.842338 2.177449 11.308074 12.016199 10.939813 12.610914 11.669322 10.345208 6.984429 10.344991 5.492625 11.699747 8.109839 5.007688 2.505030 12.483566 9.224944 4.345600 0.000000 6.384765 9.709993 9.935568 11.453354 7.621790 11.045652 9.105784 5.358198 11.463593 12.394616 11.157713 8.866186 10.450320 12.914880 3.934411 11.734480 6.350319 10.579908 3.441804 3.453693 12.878143 11.100094 2.182915 2.183472 13.396709 11.713850 1.095042 12.856473 13.214165 12.265832 13.183591 13.864531 12.238847 7.794081 12.063583 5.837312 12.074971 4.346405 4.359669 13.469585 10.277284 2.519807 2.514454 14.334122 11.409920 0.000000 9.705181 6.385086 11.452163 9.935975 11.042678 7.621796 9.103837 11.463394 5.358242 12.394601 11.157683 10.447964 8.865689 12.894662 11.734249 3.934281 10.577412 6.350280 12.879768 11.097796 3.441789 3.453686 13.398323 11.711737 2.182893 2.183448 12.856411 1.095044 12.274026 13.220219 12.208929 13.844785 13.157890 12.060505 7.794484 12.076465 5.837322 13.472444 10.273115 4.346395 4.359670 14.336908 11.406151 2.519752 2.514414 13.422403 0.000000 0.1560776 0.0887280 0.0587079 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= 289 289 289 289 289 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 15671 LenP2D= 46607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.98D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 288 288 288 288 288 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1266.88128427155 -1265.56887380851 1.312410463046 -1266.68827929534 -1.119405486831 -1267.34861057494 -0.660331279604 -1267.42466409330 -0.076053518359 -1267.52542067913 -0.100756585834 -1267.53253473033 -0.007114051191 -1267.53358016867 -0.001045438343 -1267.53373426453 -0.000154095857 -1267.53379045221 -0.000056187688 -1267.53380126499 -0.000010812779 -1267.53390678079 -0.000105515798 -1267.53390654466 0.000000236130 -1267.53390721858 -0.000000673918 -1267.53390731233 -0.000000093748 -1267.53390735837 -0.000000046044 -1267.53390735958 -0.000000001212 -1267.53390735970 -0.000000000113 -1267.53390735974 -0.000000000047 -1267.53390735976 -0.000000000020 -1267.53390736 20 1.263276418455e+03 -7.653011771610e+03 2.773707590625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892469. IVT= 326468 IEndB= 326468 NGot= 4160749568 MDV= 2874087820 LenX= 2874087820 LenY= 2873986255 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44851597e-01 -1.67574841e+00 -1.44238458e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023389557 0.023776290 0.000951048 -0.023467903 0.023390924 0.001024722 -0.016588856 -0.011843489 0.000034334 0.017693700 -0.008752093 0.000103392 0.008109051 -0.024198056 -0.000954626 -0.003100481 -0.020015765 -0.000805991 0.003193779 0.005837660 -0.000581865 0.003715547 -0.024929392 -0.000974677 0.005938855 -0.011143873 -0.000412048 0.000137711 -0.009550827 -0.009479124 0.000848992 -0.037892956 -0.005202679 -0.035777402 0.044971510 0.002855269 0.025651597 0.038675371 0.002646356 -0.000031410 -0.001152466 0.006874255 0.016358644 -0.001630698 -0.000013523 -0.026818018 -0.024254172 -0.001006280 -0.022976630 0.000199397 -0.000030737 0.017144427 -0.005376901 -0.000299213 -0.013266342 -0.006871735 -0.000274250 0.014002873 0.024427102 0.000954349 0.019877705 -0.003603755 -0.000108615 -0.014851310 0.032404600 0.001332416 -0.007892205 -0.001091623 -0.000029031 -0.001733255 0.003025492 0.000116600 0.009783999 -0.000799724 -0.000075784 0.001471509 0.004661679 0.000185066 -0.007832836 0.015968838 0.000601182 0.007493638 0.015818492 0.000633954 0.005848672 0.000663315 -0.001454442 -0.005874048 0.000660255 -0.001454760 0.005343320 0.001330389 0.003147560 0.000006055 -0.006333346 0.000138174 -0.005320959 0.001290840 0.003151109 -0.000861797 -0.008478563 -0.000338941 0.000873815 -0.008560805 -0.000347011 -0.005406120 -0.002462405 -0.000107651 0.005304064 -0.002256691 -0.000115925 -0.002962345 -0.007022557 -0.000282774 0.006206467 -0.010441216 -0.000432499 0.002883963 -0.007077769 -0.000293097 -0.006528398 -0.011108780 -0.000451729 -0.006460047 -0.000401935 -0.000021105 0.004281266 0.004398692 0.000174502 0.006381327 -0.000206320 -0.000017932 -0.004140856 0.004422066 0.000179647 -0.003591568 0.005808168 0.000234962 0.003542255 0.005726833 0.000227410 0.044971510 0.011645354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1267.56160825329 -1267.56230112663 -0.000692873342 -1267.56230018555 0.000000941075 -1267.56230238111 -0.000002195551 -1267.56210175495 0.000200626157 -1267.56209884529 0.000002909655 -1267.56210256910 -0.000003723808 -1267.56210251687 0.000000052235 -1267.56210260435 -0.000000087481 -1267.56210260664 -0.000000002290 -1267.56210260691 -0.000000000271 -1267.56210260700 -0.000000000094 -1267.56210260705 -0.000000000049 -1267.56210261 13 1.261582840879e+03 -7.567560417413e+03 2.731931524850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892469. IVT= 326468 IEndB= 326468 NGot= 4160749568 MDV= 2874087820 LenX= 2874087820 LenY= 2873986255 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.191214 -0.191114 -0.110275 -0.110296 -0.462236 -0.462353 0.011524 -0.482356 -0.482027 -0.453785 0.088222 0.068508 0.068931 -0.678545 0.489761 0.489870 0.239227 0.238763 -0.445488 -0.332109 -0.445462 -0.332090 -0.197333 -0.216461 -0.197348 -0.216465 -0.255221 -0.255157 0.223064 0.223568 0.231876 0.223954 0.231367 0.333152 0.333270 0.304255 0.304408 0.217106 0.305790 0.217145 0.305785 0.226213 0.228300 0.226237 0.228322 0.229350 0.229364 0.00000 3.93900691e-03 -1.09150560e+00 -1.55533973e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0100 -2.7743 -3.9533 4.8296 -123.2411 -146.1206 -162.7946 0.0372 -0.0212 4.7783 20.8110 -2.0685 -18.7425 0.0372 -0.0212 4.7783 -0.1086 29.5022 -37.2628 0.4835 45.4274 -125.5229 0.3774 1.6231 27.3006 -0.2614 -13546.1088 -7762.9173 -643.7369 -0.1512 1.9532 -0.1067 300.5357 1.2026 200.4713 -3416.9620 -2524.0920 -1512.7818 52.5397 0.0353 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AuxInfo=1/0/N:14,10,27,28,23,24,25,26,19,20,21,22,15,16,11,12,13,17,18,8,9,3,4,7,5,6,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,27.1,28.1/rA:47O1O1N2N2NNN2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4s10;s3s5s7;s4s6s7;s10;s8;s9;s1s5s8;s2s6s9;s15;s15;s16;s16;s19;s20;s21;s22;s23s24;s25s26;s10;s10;s14;s14;s14;s5;s6;s8;s9;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035495 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H19N7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.24899999999974 0 1 AuxInfo=1/0/N:14,10,27,28,23,24,25,26,19,20,21,22,15,16,11,12,13,17,18,8,9,3,4,7,5,6,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,27.1,28.1/rA:47O1O1N2N2NNN2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4s10;s3s5s7;s4s6s7;s10;s8;s9;s1s5s8;s2s6s9;s15;s15;s16;s16;s19;s20;s21;s22;s23s24;s25s26;s10;s10;s14;s14;s14;s5;s6;s8;s9;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28238.inp" -scrdir="/scratch/" chk=000035495-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 000035495 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000214 0.000044 0.070549 0.021803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.499950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2306.4838701768 318 748 318 99 99 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 47 47 47 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 0 0 0 0 0 0 358.24899999999974 AuxInfo=1/0/N:14,10,27,28,23,24,25,26,19,20,21,22,15,16,11,12,13,17,18,8,9,3,4,7,5,6,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,27.1,28.1/rA:47O1O1N2N2NNN2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4s10;s3s5s7;s4s6s7;s10;s8;s9;s1s5s8;s2s6s9;s15;s15;s16;s16;s19;s20;s21;s22;s23s24;s25s26;s10;s10;s14;s14;s14;s5;s6;s8;s9;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.983643 0.000000 4.277835 5.285063 0.000000 5.284670 4.277890 2.417313 0.000000 2.380731 4.963330 2.321379 4.110187 0.000000 4.961887 2.380759 4.110221 2.321442 4.759349 0.000000 2.998434 2.999601 2.442552 2.442498 2.382685 2.382565 0.000000 2.362360 6.007687 4.623284 6.315143 2.324110 6.468251 4.189740 0.000000 6.002533 2.362317 6.313570 4.623359 6.465040 2.324109 4.187089 7.651474 0.000000 6.610742 6.610203 2.465215 2.464666 4.786314 4.785830 4.270721 7.077021 7.076573 0.000000 5.225109 5.225261 1.367931 1.368067 3.557597 3.557764 2.762867 5.867090 5.866664 1.507907 0.000000 3.021112 4.266990 1.379278 2.721942 1.390416 3.574200 1.361241 3.632331 5.532314 3.705367 2.317304 0.000000 4.266449 3.021775 2.722087 1.379050 3.574527 1.390261 1.361517 5.535106 3.631249 3.704910 2.317339 2.278260 0.000000 7.045953 7.032847 3.294249 3.278630 5.475925 5.457153 5.031706 7.751275 7.731183 1.553583 2.522727 4.469312 4.458298 0.000000 3.010297 6.735664 6.020954 7.633761 3.706777 7.556389 5.391130 1.425480 8.467655 8.480420 7.253608 4.983823 6.752510 9.092052 0.000000 6.730605 3.010508 7.632505 6.021330 7.553405 3.706927 5.388925 8.467741 1.425655 8.480297 7.253505 6.750043 4.983181 9.072141 9.105392 0.000000 1.251601 4.777401 3.688180 5.147520 1.440021 5.240183 2.964530 1.399890 6.538154 6.140239 4.830347 2.532124 4.308786 6.728750 2.536015 7.414312 0.000000 4.774837 1.251620 5.147171 3.688436 5.239434 1.440227 2.963789 6.540797 1.399669 6.139931 4.830440 4.307814 2.532053 6.711965 7.416801 2.536014 5.333007 0.000000 4.407385 8.074047 6.943286 8.715901 4.707757 8.764460 6.565485 2.428802 9.680730 9.354123 8.224132 6.039963 7.914844 10.035432 1.421444 10.321040 3.769372 8.685596 0.000000 2.931845 6.452733 6.735355 8.087580 4.451966 7.699405 5.739376 2.502727 8.346873 9.186144 7.878328 5.577042 7.070838 9.672233 1.420434 8.801948 3.059298 7.319104 2.458025 0.000000 8.067533 4.407511 8.713801 6.943409 8.759911 4.707677 6.562234 9.678972 2.428835 9.353779 8.223591 7.911260 6.038689 10.012999 10.319159 1.421415 8.681451 3.769214 11.474960 10.055802 0.000000 6.449543 2.932180 8.087150 6.735846 7.698138 4.452130 5.738468 8.348890 2.502820 9.186141 7.878571 7.069608 5.577060 9.654928 8.804002 1.420383 7.318505 3.059356 10.059682 8.289024 2.458061 0.000000 5.407312 9.008591 8.309470 10.026775 6.042568 9.925273 7.800574 3.730786 10.655562 10.734626 9.583547 7.362188 9.158736 11.371551 2.455354 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9.847033 9.391587 9.036862 11.763858 11.226729 10.695163 10.384502 12.122881 11.154349 2.534723 3.106424 0.000000 8.109571 8.097335 4.243764 4.230846 6.447715 6.430753 6.095890 8.696299 8.677503 2.196073 3.479019 5.493137 5.483551 1.104360 10.044023 10.025118 7.738801 7.723339 10.923344 10.677094 10.901818 10.660550 12.268192 12.049042 12.246634 12.031904 12.794397 12.774782 2.528025 2.529497 1.790889 0.000000 6.557474 7.063470 3.105482 3.719905 5.034278 5.796209 4.981320 7.209943 8.079155 2.201014 2.787314 4.234606 4.677897 1.104239 8.497822 9.382805 6.228665 6.931655 9.427405 9.061658 10.432003 9.824064 10.730064 10.409715 11.737641 11.203012 11.184532 12.097470 3.106188 2.535339 1.791558 1.790746 0.000000 3.201432 5.950142 2.368885 4.568593 1.024670 5.576373 3.253089 2.551528 7.402440 4.708163 3.729045 2.021922 4.297844 5.369640 3.918805 8.533522 2.133696 6.182006 4.693471 4.855819 9.717777 8.712106 6.062584 6.183677 10.904040 10.025523 6.708391 11.052311 5.603749 4.478055 5.887086 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10.633561 10.327669 9.820345 4.476087 10.301967 2.302478 12.112365 9.849052 0.000000 5.531742 2.216779 7.487322 6.361607 6.951910 4.198840 5.137060 7.546338 2.750767 8.758114 7.403011 6.412551 5.140993 9.151983 7.968908 2.177744 6.485916 2.768028 9.270087 7.393905 3.445205 1.091422 9.972763 8.272358 3.929010 2.186324 9.530456 3.455391 8.910596 9.536124 8.564125 10.193270 9.212581 7.967139 4.769640 8.234958 3.751100 9.855767 6.449891 4.352775 0.000000 6.440663 10.033062 9.076796 10.875768 6.869487 10.856474 8.708898 4.597470 11.605962 11.458697 10.369280 8.205894 10.058299 12.136221 3.444355 12.124409 5.918918 10.687099 2.169447 3.933224 13.228091 11.769365 1.095590 3.436231 13.941616 12.579846 2.182351 13.645226 12.268305 11.129809 12.591944 12.990659 11.492118 6.787357 11.824512 4.628065 12.040032 2.493449 5.024492 13.635734 11.000900 0.000000 4.721266 7.684742 8.796958 9.984525 6.559773 9.324114 7.609341 4.660609 9.606086 11.219123 9.886100 7.605438 8.880703 11.605722 3.430572 9.784333 5.139993 8.695531 3.909417 2.164286 11.003798 9.007652 3.433829 1.095752 11.481239 9.601856 2.177459 10.838649 12.013823 11.298791 11.691948 12.626339 10.961034 6.984622 10.345381 5.492516 10.340359 5.007653 2.504954 11.693637 8.110502 4.345614 0.000000 10.026005 6.440880 10.873458 9.076975 10.851328 6.869420 8.705475 11.603297 4.597547 11.458444 10.368725 10.054408 8.204602 12.112664 12.121548 3.444319 10.682275 5.918815 13.227057 11.764483 2.169490 3.933263 13.940470 12.575098 1.095586 3.436245 13.642407 2.182334 11.136186 12.278176 11.454519 12.967721 12.564969 11.819047 6.788640 12.039099 4.628123 13.636027 10.994304 2.493520 5.024529 14.837710 12.477306 0.000000 7.682959 4.721764 9.984664 8.797650 9.323877 6.560010 7.609202 9.609151 4.660746 11.219380 9.886676 8.880247 7.605875 11.589869 9.787625 3.430526 8.696084 5.140159 11.008884 9.009009 3.909460 2.164335 11.486432 9.603521 3.433852 1.095751 10.842338 2.177448 11.308074 12.016200 10.939814 12.610914 11.669323 10.345208 6.984430 10.344991 5.492624 11.699747 8.109839 5.007688 2.505030 12.483566 9.224944 4.345600 0.000000 6.384765 9.709992 9.935568 11.453355 7.621789 11.045652 9.105784 5.358198 11.463593 12.394616 11.157713 8.866186 10.450320 12.914880 3.934411 11.734480 6.350318 10.579908 3.441804 3.453694 12.878143 11.100094 2.182915 2.183472 13.396709 11.713850 1.095041 12.856473 13.214164 12.265831 13.183591 13.864530 12.238847 7.794081 12.063583 5.837311 12.074971 4.346405 4.359669 13.469585 10.277284 2.519806 2.514454 14.334123 11.409920 0.000000 9.705181 6.385086 11.452163 9.935975 11.042678 7.621796 9.103837 11.463394 5.358241 12.394602 11.157684 10.447964 8.865689 12.894662 11.734249 3.934281 10.577411 6.350280 12.879768 11.097796 3.441789 3.453685 13.398323 11.711737 2.182893 2.183448 12.856411 1.095044 12.274025 13.220219 12.208929 13.844784 13.157890 12.060505 7.794484 12.076465 5.837321 13.472445 10.273115 4.346395 4.359670 14.336909 11.406151 2.519752 2.514414 13.422403 0.000000 C19H19N7O2 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 0 0 0 0 0 0 358.24899999999974 AuxInfo=1/0/N:14,10,27,28,23,24,25,26,19,20,21,22,15,16,11,12,13,17,18,8,9,3,4,7,5,6,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,27.1,28.1/rA:47O1O1N2N2NNN2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4s10;s3s5s7;s4s6s7;s10;s8;s9;s1s5s8;s2s6s9;s15;s15;s16;s16;s19;s20;s21;s22;s23s24;s25s26;s10;s10;s14;s14;s14;s5;s6;s8;s9;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1560776 0.0887280 0.0587079 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= 21321 NPrTT= 110391 LenC2= 15671 LenP2D= 46607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.98D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 288 288 288 288 288 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1266.94953047307 -1266.40180656932 0.547723903742 -1267.23125498405 -0.829448414725 -1267.28583207964 -0.054577095586 -1267.53284308252 -0.247011002884 -1267.55939730380 -0.026554221282 -1267.56196772665 -0.002570422844 -1267.56233190388 -0.000364177235 -1267.56238205585 -0.000050151967 -1267.56210547649 0.000276579362 -1267.56210591597 -0.000000439481 -1267.56210619479 -0.000000278818 -1267.56210641149 -0.000000216704 -1267.56210646845 -0.000000056963 -1267.56210647096 -0.000000002510 -1267.56210647137 -0.000000000403 -1267.56210647138 -0.000000000013 -1267.56210647137 0.000000000010 -1267.56210647 18 1.261582787924e+03 -7.567560220838e+03 2.731931456266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302892993. IVT= 326992 IEndB= 326992 NGot= 4160749568 MDV= 2874087296 LenX= 2874087296 LenY= 2873985731 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= 50721 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302580113. 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 6.98D+02 7.85D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 2.63D+02 2.65D+00. 141 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 7.53D-01 7.93D-02. 141 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 4.42D-04 1.26D-03. 110 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.14D-07 3.05D-05. 19 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 1.69D-11 2.79D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 2.79D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 696 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.181 -0.121 353.784 0.037 -29.251 165.155 605.747 -0.011 594.398 0.173 -97.880 323.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3939.600S Fri May 5 14:53:51 2017 -18.74739 -18.74733 -14.05214 -14.05208 -14.05042 -14.05037 -14.01038 -14.00950 -14.00946 -10.04543 -10.04541 -10.02435 -10.02435 -9.98832 -9.95940 -9.95935 -9.91328 -9.91322 -9.91107 -9.91102 -9.90630 -9.90624 -9.90509 -9.90400 -9.90395 -9.90035 -9.90029 -9.89064 -0.98223 -0.97829 -0.95665 -0.89679 -0.88146 -0.87366 -0.86023 -0.82818 -0.80428 -0.77172 -0.77080 -0.70944 -0.68767 -0.68626 -0.67831 -0.67825 -0.63399 -0.63325 -0.59423 -0.58628 -0.56728 -0.56650 -0.55070 -0.54916 -0.52315 -0.51916 -0.51763 -0.50167 -0.49360 -0.47950 -0.47412 -0.45259 -0.44074 -0.43782 -0.42959 -0.40014 -0.39960 -0.39817 -0.39595 -0.39000 -0.38921 -0.38627 -0.38430 -0.37881 -0.37840 -0.36521 -0.36422 -0.35450 -0.34849 -0.33322 -0.32661 -0.32313 -0.32117 -0.32073 -0.31010 -0.30607 -0.30555 -0.30548 -0.28998 -0.27599 -0.27537 -0.24200 -0.23732 -0.22912 -0.22817 -0.22753 -0.22532 -0.21677 -0.20821 -0.19885 -0.19876 -0.07646 -0.07539 -0.04428 -0.03955 -0.03943 -0.03672 -0.00380 0.00238 0.03381 0.03827 0.06190 0.07573 0.08331 0.09360 0.09375 0.10209 0.10474 0.10538 0.10948 0.12112 0.12564 0.13116 0.13145 0.13837 0.14083 0.14922 0.15617 0.15661 0.15787 0.15802 0.16359 0.16914 0.17167 0.17824 0.18584 0.18714 0.19170 0.19834 0.20033 0.21968 0.21998 0.22211 0.22266 0.22906 0.23896 0.24412 0.25604 0.25871 0.26258 0.26695 0.26824 0.26852 0.27531 0.27638 0.28080 0.28240 0.28548 0.29240 0.29258 0.29469 0.30345 0.30654 0.30975 0.31680 0.32550 0.32914 0.33052 0.33096 0.33891 0.34259 0.35125 0.35359 0.35902 0.35915 0.36739 0.36873 0.37163 0.37767 0.38250 0.38256 0.39330 0.39456 0.39699 0.39722 0.40352 0.40454 0.41214 0.41661 0.42070 0.42248 0.43021 0.43303 0.43474 0.43604 0.43664 0.44263 0.46288 0.47245 0.47380 0.47810 0.47916 0.49043 0.49618 0.51395 0.51936 0.52523 0.53236 0.53990 0.56528 0.57515 0.58069 0.58266 0.58955 0.59919 0.60036 0.60895 0.61402 0.61848 0.62431 0.62543 0.63534 0.63984 0.65871 0.65945 0.66635 0.66923 0.69200 0.70203 0.70498 0.71300 0.73419 0.74791 0.75331 0.75584 0.77800 0.78375 0.79924 0.80734 0.82035 0.82188 0.84360 0.84720 0.86349 0.88911 0.90069 0.90818 0.90946 0.91686 0.91718 0.91983 0.92463 0.94928 0.95331 0.95498 0.97207 0.97275 0.99834 1.00067 1.01721 1.01866 1.04032 1.04223 1.08064 1.08556 1.08777 1.09921 1.11207 1.12214 1.13188 1.13239 1.14095 1.18568 1.19100 1.19479 1.20062 1.27080 1.27747 1.29084 1.33681 1.33807 1.34586 1.36480 1.38404 1.41144 1.43617 1.47649 1.47761 1.49615 1.51730 1.68346 1.72694 22.28550 22.29635 22.38582 22.40292 22.42725 22.44723 22.45240 22.54295 22.54326 22.55579 22.55588 22.59552 22.63062 22.63067 22.65006 22.67233 22.67278 22.76851 22.76877 31.44506 31.45125 31.48024 31.49480 31.51298 31.53650 31.55680 41.53649 41.55183 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 42 43 44 45 46 47 O O N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.191216 -0.191117 -0.110281 -0.110304 -0.462288 -0.462407 0.011485 -0.482350 -0.482020 -0.453759 0.088258 0.068527 0.068950 -0.678545 0.489708 0.489818 0.239253 0.238789 -0.445502 -0.332036 -0.445476 -0.332017 -0.197316 -0.216465 -0.197333 -0.216470 -0.255221 -0.255156 0.223057 0.223559 0.231872 0.223955 0.231362 0.333155 0.333273 0.304254 0.304406 0.217110 0.305783 0.217150 0.305777 0.226206 0.228308 0.226230 0.228331 0.229346 0.229359 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 25 26 27 28 O O N N N N N N N C C C C C C C C C C C C C C C C C C C -0.191216 -0.191117 -0.110281 -0.110304 -0.129133 -0.129134 0.011485 -0.178096 -0.177614 -0.007144 0.088258 0.068527 0.068950 0.008644 0.489708 0.489818 0.239253 0.238789 -0.228392 -0.026253 -0.228326 -0.026240 0.028889 0.011843 0.028897 0.011861 -0.025875 -0.025797 0.00000 -4.18019595e-03 1.02080635e+00 -1.60272323e+00 3.58181029e+02 -1.21297629e-01 3.53783642e+02 3.72944493e-02 -2.92513365e+01 1.65154876e+02 -16.7344 -6.8361 -5.2488 -0.0007 -0.0006 -0.0005 0.4441 11.2334 12.0873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.4638 11.1669 11.9005 27.1912 27.3711 31.1599 47.6205 71.6610 74.4240 81.7265 112.8346 119.4737 143.5892 170.9569 183.8660 204.4324 216.5816 225.3747 226.6154 257.8857 264.6681 288.3684 324.2118 336.8166 339.6573 362.5718 407.0062 407.1429 471.3067 508.7591 509.1294 527.7283 531.3746 553.2434 585.3442 591.5506 601.1414 602.5072 612.7565 612.9586 648.4203 666.6302 679.4512 694.9517 695.9607 696.2794 722.6173 727.7889 766.9987 767.3259 773.4560 785.2279 811.0589 823.2889 835.4574 841.2883 841.9814 848.8225 889.2604 910.7275 916.4022 916.8707 971.1284 972.1470 972.2278 979.7889 985.0832 985.8274 999.9849 1000.1517 1023.2576 1025.5940 1035.3663 1045.7422 1066.7245 1089.5044 1092.1422 1105.8785 1151.9779 1161.0039 1172.9483 1173.0037 1191.3335 1191.5206 1200.4730 1238.5110 1258.9870 1259.2967 1282.7995 1318.9545 1319.5267 1327.7598 1340.5097 1376.7391 1381.5545 1383.6539 1415.1992 1424.1732 1431.0996 1444.9082 1456.7451 1473.3618 1483.6254 1485.4273 1486.7096 1497.3146 1504.6403 1508.7276 1528.8383 1532.0914 1600.4135 1600.5910 1615.8047 1616.3490 1669.6706 1676.7317 2988.5105 3020.6303 3078.4918 3090.2780 3103.8304 3108.5234 3108.6156 3132.7497 3132.7627 3144.7250 3144.7685 3165.4111 3165.4506 3194.7863 3194.8698 3515.2132 3515.6304 3526.0240 3526.1941 2.5478 6.2106 5.4716 5.1905 5.8963 4.1285 5.3190 5.6430 6.2380 5.6958 6.3541 5.2038 6.8233 2.8602 4.6831 6.6429 5.9365 1.5985 4.8552 3.3831 4.9953 4.9992 4.0632 6.8684 4.9859 6.0013 2.9191 2.9245 4.5008 2.7241 2.6720 7.0993 8.0717 4.9454 1.2517 1.3787 1.2465 1.2378 5.8095 5.9642 6.6199 8.2405 8.2311 5.2137 1.9913 2.0639 4.8498 7.2784 1.7084 1.7004 1.9972 6.1271 2.0952 9.3891 4.3191 1.3240 1.3538 4.3606 5.7791 9.3391 1.4282 1.4324 6.0339 1.3678 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