Gaussian 09 GINC-KIMIK2027 CBGUSER 000015732 EM64L-G09RevD.01 21-Apr-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 348.2689999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,9,11,10,12,17,18,15,16,5,6,13,14,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:44OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s5;s6s9;s5;s6s11;s1;s2;s13;s14;s3s13;s4s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7743.inp" -scrdir="/scratch/" chk=000015732.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 000015732 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 7 13 8 14 7 17 8 18 7 9 11 8 10 12 10 29 30 12 31 32 15 17 16 18 19 21 20 22 33 34 23 35 24 36 25 37 26 38 27 39 28 40 27 41 28 42 43 44 1.361 1.3575 1.3587 1.3622 1.3139 1.3714 1.3102 1.3714 1.4367 1.3978 1.3979 1.4425 1.395 1.3949 1.3949 1.0872 1.0871 1.3949 1.0875 1.0873 1.4426 1.3655 1.4324 1.3728 1.3951 1.3949 1.4001 1.4001 1.08 1.0802 1.3949 1.087 1.3948 1.0874 1.3949 1.087 1.3949 1.0874 1.3947 1.0861 1.3946 1.0861 1.3949 1.0862 1.395 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 7 8 7 7 9 8 8 10 1 1 3 2 2 4 5 5 10 6 6 9 5 5 12 6 6 11 1 1 15 2 2 16 13 13 19 14 14 20 3 3 13 4 4 14 15 15 23 16 16 24 15 15 25 16 16 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 14 17 18 9 11 11 10 12 12 3 5 5 4 6 6 10 29 29 9 30 30 12 31 31 11 32 32 15 17 17 16 18 18 19 21 21 20 22 22 13 33 33 14 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 28 40 40 27 41 41 28 42 42 25 43 43 26 44 44 103.1529 103.3066 103.0838 102.8894 120.1977 120.2184 119.5839 120.0004 120.0019 119.9977 115.432 115.1608 129.4072 115.8529 114.9302 129.2169 120.2047 122.0071 117.7882 120.0055 122.1871 117.8074 120.2155 121.1 118.6845 119.9927 121.2791 118.7282 115.9902 108.6038 135.4059 116.3706 107.9202 135.7092 119.9647 120.0427 119.9926 120.326 120.3953 119.2787 109.7275 121.1989 129.0736 110.031 121.2254 128.7436 120.001 121.5895 118.4095 120.3594 121.3002 118.3404 120.0007 122.087 117.9124 120.3529 121.7744 117.8727 119.9995 120.0189 119.9815 120.0034 120.0156 119.9809 120.0015 120.0278 119.9707 120.0 120.0302 119.9698 120.0047 119.9951 120.0002 120.0056 120.003 119.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 13 13 7 7 14 14 8 8 17 17 7 7 18 18 8 8 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 29 29 5 5 31 31 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 21 21 13 13 19 19 14 14 22 22 14 14 20 20 15 15 35 35 16 16 36 36 15 15 37 37 16 16 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 42 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 7 7 13 13 8 8 14 14 7 7 17 17 8 8 18 18 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 3 5 15 17 4 6 16 18 1 5 13 33 2 6 14 34 1 3 1 3 10 29 10 29 12 31 12 31 2 4 2 4 9 30 9 30 11 32 11 32 6 30 6 30 6 32 6 32 19 21 19 21 3 33 3 33 20 22 20 22 4 34 4 34 23 35 23 35 25 37 25 37 24 36 24 36 26 38 26 38 27 39 27 39 28 40 28 40 27 41 27 41 28 42 28 42 25 43 25 43 26 44 26 44 23 43 23 43 24 44 24 44 0.0041 -179.9545 179.934 -0.013 -0.0035 -179.9432 179.9456 -0.0081 0.0063 179.9578 -0.0144 -179.9858 0.0132 179.9427 -0.0178 -179.987 0.0105 -179.9412 -179.9669 0.0815 -179.973 0.0187 0.0045 179.9962 179.973 -0.0161 -0.0045 -179.9936 -0.008 -179.938 179.9773 0.0473 179.99 -0.015 0.0047 179.9997 -179.99 0.0115 -0.0047 179.9968 -0.0046 -179.9999 -179.9966 0.0081 0.0046 -179.9969 179.994 -0.0075 -179.9379 0.103 -0.0094 -179.9686 0.0178 179.9863 -179.9144 0.0542 -179.9323 0.1004 0.0046 -179.9627 0.0168 179.983 -179.9238 0.0424 -179.9497 0.036 0.0095 179.9952 179.9544 -0.0286 -0.0047 -179.9878 -179.9537 0.0289 0.014 179.9966 179.9584 -0.0232 -0.0093 -179.9909 -0.0095 179.9945 -179.9956 0.0084 -0.0094 179.9925 -179.9925 0.0094 0.0 -179.9973 179.9837 -0.0136 -0.0001 -179.9947 179.9823 -0.0124 0.0047 -179.9987 -179.9993 -0.0027 0.0 -179.9987 179.9981 -0.0006 0.0 -179.9966 179.9973 0.0007 0.0048 -179.9966 179.9994 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 264 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 14319 LenP2D= 44317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.03D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01526 0.01527 0.01603 0.01660 0.01943 0.01958 0.01958 0.01976 0.02017 0.02037 0.02041 0.02054 0.02096 0.02119 0.02123 0.02125 0.02135 0.02139 0.02143 0.02148 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02284 0.02327 0.02348 0.02417 0.02515 0.02525 0.14422 0.15955 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16034 0.20699 0.21998 0.22000 0.22000 0.22005 0.22013 0.22964 0.23474 0.23529 0.23655 0.23751 0.24115 0.24995 0.25000 0.25000 0.25000 0.25000 0.25000 0.25011 0.25147 0.30036 0.34658 0.35107 0.35118 0.35125 0.35133 0.35143 0.35158 0.35162 0.35239 0.35256 0.35261 0.35266 0.35269 0.35275 0.35608 0.35973 0.36008 0.39286 0.39644 0.40456 0.41829 0.42066 0.42140 0.42192 0.42212 0.42400 0.42577 0.45481 0.45715 0.45785 0.46077 0.46164 0.46404 0.46464 0.46471 0.46476 0.46486 0.46488 0.46493 0.47320 0.48128 0.50076 0.51933 0.52177 0.53274 0.56921 0.59706 0.61753 RFO step: Lambda=-3.38662281D-06. 1 2 3 0.00221046 0.00000171 0.00000000 0.00000048 0.00000020 0.00000020 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 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 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 D108 D109 D110 D111 D112 2.68902 2.68334 2.68812 2.68408 2.53099 2.65029 2.53144 2.65026 2.74644 2.68980 2.69367 2.74638 2.68987 2.69371 2.65297 2.06745 2.06748 2.64755 2.06783 2.06784 2.75424 2.63504 2.75440 2.63475 2.69179 2.68995 2.69170 2.68983 2.05301 2.05305 2.66089 2.07054 2.66095 2.07052 2.66367 2.06801 2.66371 2.06798 2.67561 2.07013 2.67560 2.07013 2.67335 2.07020 2.67336 2.07021 2.06973 2.06972 1.83477 1.83482 1.84590 1.84573 2.12060 2.07985 2.08273 2.12061 2.07995 2.08262 1.95544 2.07353 2.25422 1.95560 2.07385 2.25373 2.10004 2.08371 2.09943 2.10014 2.08365 2.09940 2.10039 2.07098 2.11182 2.10044 2.07088 2.11186 2.06855 1.85805 2.35658 2.06816 1.85787 2.35715 2.09557 2.11168 2.07593 2.09542 2.11164 2.07613 1.93061 2.10862 2.24395 1.93077 2.10868 2.24374 2.10167 2.09317 2.08835 2.10157 2.09326 2.08836 2.10025 2.08023 2.10270 2.10013 2.08034 2.10271 2.10055 2.08814 2.09450 2.10054 2.08815 2.09450 2.10166 2.08776 2.09376 2.10169 2.08776 2.09374 2.08631 2.09783 2.09904 2.08632 2.09783 2.09904 -0.00002 3.14153 -3.14154 0.00014 0.00005 3.14152 -3.14154 0.00014 -0.00012 3.14152 0.00021 -3.14156 -0.00023 3.14151 0.00032 -3.14152 0.00002 3.14156 -3.14157 -0.00003 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14158 -0.00003 3.14141 3.14159 -0.00016 -3.14156 0.00003 0.00001 -3.14159 3.14157 -0.00002 0.00000 -3.14159 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 -3.14133 0.00025 0.00014 -3.14146 -0.00022 3.14157 3.14148 0.00009 -3.14132 0.00027 0.00016 -3.14144 -0.00029 3.14158 3.14141 0.00009 -3.14159 0.00002 0.00002 -3.14156 -3.14159 0.00001 -0.00001 3.14159 -3.14158 0.00003 0.00002 -3.14156 -3.14159 0.00000 -0.00001 3.14159 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0.00008 0.00017 -0.00025 0.00016 0.00011 -0.00027 -0.00006 0.00036 -0.00030 0.00001 0.00031 -0.00032 -0.00015 0.00016 -0.00001 -0.00017 0.00018 -0.00001 -0.00003 0.00008 -0.00005 -0.00006 0.00010 -0.00005 0.00007 -0.00007 0.00000 0.00008 -0.00007 -0.00001 0.00002 0.00016 -0.00014 -0.00040 -0.00018 0.00016 -0.00013 -0.00040 0.00036 0.00021 -0.00063 -0.00015 0.00068 0.00029 -0.00095 -0.00027 -0.00015 0.00001 -0.00016 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00022 0.00019 -0.00025 0.00016 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00031 -0.00027 0.00004 0.00007 0.00065 0.00012 0.00033 -0.00020 -0.00035 -0.00031 0.00003 0.00007 0.00084 0.00010 0.00050 -0.00025 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 2.69065 2.68391 2.69022 2.68415 2.52967 2.64967 2.52987 2.64972 2.74638 2.68966 2.69363 2.74637 2.68968 2.69364 2.65310 2.06745 2.06747 2.64749 2.06789 2.06790 2.75438 2.63453 2.75445 2.63447 2.69159 2.68978 2.69156 2.68975 2.05303 2.05303 2.66097 2.07059 2.66100 2.07058 2.66370 2.06799 2.66373 2.06797 2.67554 2.07010 2.67553 2.07010 2.67347 2.07017 2.67346 2.07017 2.06976 2.06976 1.83370 1.83377 1.84635 1.84613 2.12077 2.07971 2.08270 2.12074 2.07976 2.08269 1.95562 2.07222 2.25534 1.95578 2.07237 2.25504 2.10006 2.08393 2.09920 2.10009 2.08390 2.09920 2.10042 2.07109 2.11168 2.10042 2.07105 2.11172 2.06769 1.85846 2.35703 2.06757 1.85829 2.35733 2.09538 2.11177 2.07603 2.09530 2.11178 2.07610 1.93063 2.10884 2.24372 1.93081 2.10873 2.24364 2.10175 2.09334 2.08809 2.10172 2.09337 2.08809 2.10018 2.08060 2.10240 2.10014 2.08065 2.10239 2.10039 2.08830 2.09449 2.10037 2.08833 2.09448 2.10163 2.08785 2.09371 2.10163 2.08786 2.09369 2.08638 2.09777 2.09904 2.08640 2.09776 2.09903 0.00000 -3.14149 3.14151 -0.00026 -0.00013 -3.14151 3.14152 -0.00026 0.00025 -3.14146 -0.00042 3.14148 0.00046 -3.14138 -0.00063 3.14139 -0.00013 3.14158 3.14145 -0.00002 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -0.00024 -3.14158 3.14134 0.00000 -3.14158 0.00000 0.00002 -3.14158 3.14158 0.00000 -0.00002 3.14158 -0.00001 3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14158 0.00000 3.14155 -0.00002 0.00018 -3.14139 0.00042 -3.14150 -3.14138 -0.00012 3.14152 -0.00004 0.00019 -3.14137 0.00055 -3.14151 -3.14128 -0.00016 -3.14157 0.00002 -0.00001 3.14159 3.14158 -0.00002 0.00001 -3.14158 -3.14157 0.00002 -0.00001 3.14159 3.14157 -0.00002 0.00001 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000687 0.000092 0.008403 0.002211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.042509e-06 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 7 13 8 14 7 17 8 18 7 9 11 8 10 12 10 29 30 12 31 32 15 17 16 18 19 21 20 22 33 34 23 35 24 36 25 37 26 38 27 39 28 40 27 41 28 42 43 44 1.423 1.42 1.4225 1.4204 1.3393 1.4025 1.3396 1.4025 1.4534 1.4234 1.4254 1.4533 1.4234 1.4254 1.4039 1.094 1.0941 1.401 1.0942 1.0943 1.4575 1.3944 1.4576 1.3943 1.4244 1.4235 1.4244 1.4234 1.0864 1.0864 1.4081 1.0957 1.4081 1.0957 1.4096 1.0943 1.4096 1.0943 1.4159 1.0955 1.4159 1.0955 1.4147 1.0955 1.4147 1.0955 1.0953 1.0953 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 8 7 8 7 7 9 8 8 10 1 1 3 2 2 4 5 5 10 6 6 9 5 5 12 6 6 11 1 1 15 2 2 16 13 13 19 14 14 20 3 3 13 4 4 14 15 15 23 16 16 24 15 15 25 16 16 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 2 3 4 5 5 5 6 6 6 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119.9634 120.4177 119.6199 119.9624 119.5367 120.197 120.2663 119.5373 120.1967 120.2659 -DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 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 D108 D109 D110 D111 13 13 7 7 14 14 8 8 17 17 7 7 18 18 8 8 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 29 29 5 5 31 31 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 21 21 13 13 19 19 14 14 22 22 14 14 20 20 15 15 35 35 16 16 36 36 15 15 37 37 16 16 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 7 7 13 13 8 8 14 14 7 7 17 17 8 8 18 18 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 3 5 15 17 4 6 16 18 1 5 13 33 2 6 14 34 1 3 1 3 10 29 10 29 12 31 12 31 2 4 2 4 9 30 9 30 11 32 11 32 6 30 6 30 6 32 6 32 19 21 19 21 3 33 3 33 20 22 20 22 4 34 4 34 23 35 23 35 25 37 25 37 24 36 24 36 26 38 26 38 27 39 27 39 28 40 28 40 27 41 27 41 28 42 28 42 25 43 25 43 26 44 26 44 23 43 23 43 24 44 24 -0.001 -180.0034 180.0031 0.0083 0.0031 -180.0043 180.0033 0.0082 -0.0067 -180.004 0.0122 180.0017 -0.013 -180.0046 0.0184 180.0042 0.0012 179.9984 180.0013 -0.0016 179.9999 0.0001 -0.0002 -179.9999 -179.9993 0.0005 0.0008 -179.9995 -0.0015 -180.0104 179.9999 -0.009 -179.9983 0.0015 0.0004 -179.9998 179.9989 -0.001 0.0002 180.0003 -0.0004 179.9998 179.9994 -0.0004 -0.0008 -180.0008 -180.0005 -0.0006 180.0152 0.0145 0.0082 -179.9924 -0.0128 -180.0013 -180.0065 0.0051 180.0158 0.0153 0.0091 -179.9914 -0.0166 -180.001 -180.0104 0.0052 -179.9997 0.0013 0.001 180.0019 180.0001 0.0006 -0.0006 -180.0001 -179.9993 0.0016 0.0012 180.0021 180.0 0.0003 -0.0005 -180.0003 -0.0007 -180.0002 179.9984 -0.0012 -0.001 -180.0003 179.9982 -0.0012 -0.0002 180.0 179.9993 -0.0005 -0.0004 179.9999 179.9993 -0.0003 -0.0001 -179.9995 -180.0005 0.0 0.0 -179.9994 -180.0006 -0.0001 0.0005 -180.0001 180.0004 -0.0002 0.0007 -179.9999 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,9,11,10,12,17,18,15,16,5,6,13,14,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:44OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s5;s6s9;s5;s6s11;s1;s2;s13;s14;s3s13;s4s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.826002 0.000000 2.261550 7.429697 0.000000 7.429828 2.261677 7.337601 0.000000 2.362042 4.966106 2.487388 5.167329 0.000000 4.966186 2.362003 5.167269 2.487444 2.795701 0.000000 1.361035 6.367827 1.313889 6.582124 1.436701 4.232401 0.000000 6.373615 1.358677 6.587786 1.310214 4.238201 1.442500 5.674902 0.000000 2.718522 4.107658 3.713050 4.897060 1.397775 2.416152 2.457246 3.735657 0.000000 4.113386 2.712795 4.902010 3.708600 2.421018 1.394955 3.735468 2.457429 1.394900 0.000000 3.653091 4.777614 2.980573 4.367561 1.397862 2.415992 2.457576 3.735564 2.416001 2.789675 0.000000 4.782851 3.648699 4.373481 2.974670 2.421225 1.394949 3.735787 2.457442 2.789947 2.416101 1.394900 0.000000 1.357507 8.158728 2.238267 8.636196 3.475375 6.211801 2.129811 7.640506 4.054478 5.447273 4.585860 5.853635 0.000000 8.164865 1.362169 8.644108 2.248309 6.219267 3.483643 7.642006 2.133881 5.447587 4.054664 5.856865 4.589978 9.488101 0.000000 2.374894 9.082081 3.669102 9.801388 4.717623 7.330013 3.487404 8.722465 5.011848 6.389821 5.933272 7.135551 1.442561 10.437274 0.000000 9.082216 2.374985 9.801354 3.669112 7.330036 4.717652 8.716843 3.482825 6.384274 5.006337 7.130228 5.928388 10.431891 1.432390 11.257702 0.000000 2.211406 8.470910 1.371434 8.588319 3.523607 6.308885 2.103083 7.748951 4.502720 5.826366 4.279171 5.655442 1.365548 9.741164 2.598309 10.818048 0.000000 8.470962 2.211532 8.588223 1.371350 6.308850 3.523571 7.743126 2.097348 5.820934 4.497442 5.649472 4.273280 9.733760 1.372809 10.817992 2.598357 9.795802 0.000000 3.657197 10.444037 4.428926 11.067630 5.922708 8.618323 4.584243 10.030611 6.352523 7.740771 7.035548 8.310539 2.457125 11.794482 1.395056 12.640592 3.121764 12.127933 0.000000 10.450888 3.664889 11.075718 4.438916 8.626189 5.931212 10.032560 4.588018 7.742104 6.354013 8.313766 7.039400 11.795694 2.457091 12.646687 1.400114 12.135627 3.131983 14.026701 0.000000 2.735806 8.786659 4.624632 9.815049 5.018504 7.330835 4.073103 8.636426 4.918219 6.200361 6.365883 7.401452 2.457922 10.147675 1.394859 10.813591 3.792753 10.697691 2.416047 12.213584 0.000000 8.794605 2.745842 9.823988 4.634138 7.339895 5.028380 8.639767 4.079955 6.203567 4.922147 7.406416 6.371790 10.151252 2.457899 10.820533 1.400062 10.706212 3.801123 12.215352 2.416163 10.220201 0.000000 4.790962 11.418733 5.804505 12.213933 7.129371 9.738060 5.856207 11.119638 7.393095 8.753297 8.313363 9.543359 3.735490 12.779490 2.416209 13.528655 4.513647 13.211736 1.394929 14.925930 2.789814 12.988762 0.000000 11.426110 4.799655 12.222272 5.814453 9.746332 7.138288 11.122071 5.860615 8.755398 7.395498 9.546966 8.317591 12.781835 3.735338 13.535249 2.424855 13.219726 4.523768 14.926968 1.394819 12.988324 2.789854 15.745201 0.000000 4.130710 9.925532 5.955125 11.091608 6.398039 8.619518 5.465329 9.880383 6.204243 7.426026 7.754837 8.763126 3.735959 11.277516 2.416020 11.839576 5.001186 11.912390 2.789701 13.236647 1.394912 11.133178 2.415907 13.921064 0.000000 9.933941 4.140698 11.100719 5.964816 8.628792 6.407925 9.884153 5.472053 7.429882 6.208781 8.768265 7.760795 11.282219 3.735850 11.847044 2.424770 11.921164 5.010311 13.239548 2.789713 11.134708 1.394863 13.922687 2.415943 11.939000 0.000000 4.979604 11.185075 6.450966 12.224747 7.331786 9.738534 6.222649 11.052135 7.329815 8.615838 8.627273 9.743610 4.232383 12.543958 2.789823 13.161290 5.291979 13.113273 2.415894 14.560671 2.416041 12.492970 1.394711 15.277500 1.394871 13.321732 0.000000 11.193259 4.989352 12.233656 6.460988 9.747531 7.341413 11.055493 6.228416 8.619145 7.333614 9.748162 8.632526 12.548013 4.232237 13.168632 2.799847 13.121864 5.301913 14.563186 2.415762 12.494198 2.416090 15.278884 1.394615 13.321620 1.394997 14.701500 0.000000 2.402132 4.708721 4.028630 5.819145 2.178680 3.385951 2.715548 4.587378 1.087187 2.131135 3.415653 3.876550 3.743741 6.070886 4.428132 6.830853 4.505718 6.621199 5.815382 8.222381 4.088904 6.431115 6.718421 9.114914 5.295110 7.538954 6.499733 8.814619 0.000000 4.714605 2.396455 5.823926 4.024872 3.390355 2.177934 4.587352 2.715342 2.131302 1.087133 3.876237 3.415525 6.072067 3.741430 6.836756 4.422223 6.626598 4.500706 8.222330 5.815304 6.429529 4.091464 9.114044 6.719601 7.536508 5.298761 8.812576 6.502582 2.408901 0.000000 4.042896 5.740455 2.707286 5.018209 2.169588 3.392511 2.700564 4.597055 3.410168 3.876971 1.087499 2.141176 4.701604 6.730510 6.125420 8.056770 4.078499 6.361389 7.071209 9.180559 6.771593 8.418513 8.415127 10.454764 8.164955 9.792467 8.896341 10.728791 4.331836 4.963674 0.000000 5.745469 4.039080 5.024362 2.701310 3.397250 2.168662 4.597488 2.699801 3.877051 3.409906 2.141485 1.087299 6.726756 4.706536 8.062030 6.120521 6.367535 4.072456 9.177010 7.075445 8.413284 6.777601 10.450917 8.419535 9.787117 8.170874 10.724039 8.901599 4.963793 4.331220 2.439500 0.000000 3.265428 9.485168 2.140506 9.477961 4.520181 7.274131 3.133887 8.705518 5.565345 6.869286 5.119425 6.513301 2.211411 10.733858 3.078485 11.843622 1.080010 10.722659 3.118978 13.146363 4.422869 11.765787 4.479270 14.253227 5.467778 12.990961 5.490608 14.181869 5.584959 7.693611 4.740644 7.129593 0.000000 9.485585 3.265661 9.478329 2.140878 7.274508 4.520524 8.700148 3.128664 6.864258 5.560439 6.507759 5.113896 10.726560 2.215315 11.843924 3.078203 10.723102 1.080217 13.138844 3.128390 11.757469 4.429589 14.245445 4.488758 12.982406 5.475621 14.173502 5.499553 7.688554 5.580110 7.123753 4.734776 11.618602 0.000000 4.045728 10.862926 4.231820 11.276620 6.112883 8.887857 4.696374 10.324026 6.757346 8.151010 7.070496 8.412496 2.704416 12.192125 2.171722 13.127775 2.860467 12.411155 1.086981 14.496072 3.411550 12.802899 2.137788 15.464100 3.876380 13.889609 3.389946 15.183347 6.371967 8.745458 6.938318 9.191117 2.493515 13.387187 0.000000 10.870445 4.052812 11.285532 4.242372 8.896331 6.121697 10.326611 4.699817 8.152748 6.759019 8.416191 7.074620 12.193415 2.705775 13.134646 2.173615 12.419694 2.871119 14.496378 1.087377 12.801334 3.412480 15.463457 2.137261 13.887033 3.876762 15.181240 3.389682 8.746018 6.371985 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2.177001 4.762380 6.909759 6.210371 8.288147 4.065780 6.464367 7.137584 9.385059 6.938390 8.736085 8.507131 10.696968 8.342305 10.135290 9.046931 11.042273 4.341493 5.018719 0.000000 5.905408 4.092036 5.078708 2.663239 3.450861 2.173742 4.657609 2.676420 3.924699 3.442925 2.177032 1.094254 6.909825 4.762052 8.288263 6.210074 6.464763 4.065256 9.385132 7.137383 8.736597 6.937698 10.697101 8.506895 10.135806 8.341652 11.042625 9.046469 5.018742 4.341458 2.528162 0.000000 3.318163 9.751799 2.169853 9.562643 4.605041 7.384498 3.214480 8.817100 5.708680 7.003885 5.163782 6.564796 2.239095 11.013671 3.107976 12.223921 1.086404 10.879905 3.148302 13.497869 4.486712 12.283642 4.520027 14.681238 5.533968 13.577949 5.555800 14.726079 5.717863 7.880513 4.699212 7.192650 0.000000 9.751799 3.318234 9.562668 2.169889 7.384335 4.604980 8.816926 3.214593 7.004022 5.708888 6.564524 5.163509 11.013355 2.238866 12.223801 3.108274 10.879901 1.086428 13.497697 3.148815 12.284017 4.486833 14.681216 4.520622 13.578427 5.534234 14.726373 5.556257 7.880731 5.718261 7.192203 4.698688 11.728228 0.000000 4.129844 11.263362 4.273123 11.468467 6.258854 9.093396 4.815667 10.545871 6.991836 8.389706 7.174116 8.539641 2.719275 12.619481 2.187909 13.685803 2.870654 12.699578 1.095681 15.039127 3.448840 13.514761 2.170215 16.108813 3.920517 14.701410 3.439744 15.959674 6.614002 9.063561 6.935952 9.318145 2.491086 13.631988 0.000000 11.263669 4.130098 11.468934 4.273634 9.093651 6.259092 10.546165 4.815907 8.390156 6.992293 8.539856 7.174298 12.619459 2.719179 13.685992 2.187913 12.699965 2.871185 15.039314 1.095670 13.515366 3.448868 16.109151 2.170241 14.702131 3.920525 15.960276 3.439757 9.064067 6.614544 9.318254 6.935965 13.632398 2.491770 15.315994 0.000000 2.500380 8.422360 4.681954 9.414959 4.687924 6.899980 3.913964 8.195652 4.447643 5.696207 6.093628 7.054897 2.723523 9.842474 2.177895 10.595103 4.109309 10.345872 3.442717 12.015673 1.094343 10.088704 3.920679 12.862857 2.179244 11.090865 3.444680 12.447222 3.526454 5.920878 6.554097 8.109489 4.923537 11.404112 4.351383 12.534643 0.000000 8.421878 2.499960 9.414542 4.681531 6.899473 4.687202 8.195283 3.913040 5.695891 4.447233 7.054293 6.092907 9.841596 2.723575 10.594589 2.177893 10.345362 4.109143 12.015188 3.442755 10.088648 1.094330 12.862615 3.920716 11.091040 2.179256 12.447298 3.444699 5.920736 3.526164 8.108836 6.553241 11.403588 4.923494 12.533954 4.351407 9.021550 0.000000 5.902376 13.013279 6.625268 13.514356 8.291113 11.047481 6.918240 12.477376 8.746735 10.141150 9.378094 10.687954 4.664796 14.414409 3.448041 15.344585 5.243343 14.661357 2.169908 16.741754 3.921814 14.984816 1.095463 17.700047 3.439707 16.054642 2.180834 17.385815 8.127804 10.634940 9.274980 11.552250 4.982015 15.647706 2.491960 17.133359 5.016134 13.943015 0.000000 13.013284 5.902480 13.514594 6.625691 11.047529 8.291131 12.477481 6.918232 10.141347 8.746928 10.688005 9.378115 14.414059 4.664754 15.344459 3.447980 14.661470 5.243846 16.741650 2.169944 14.985056 3.921870 17.700098 1.095468 16.055013 3.439716 17.386105 2.180834 10.635179 8.128042 11.552233 9.274886 15.647847 4.982740 17.133098 2.492010 13.943303 5.016177 18.760620 0.000000 4.913742 10.663604 6.906232 11.835696 7.192308 9.339317 6.335385 10.579794 6.898198 8.069851 8.592591 9.556880 4.675905 12.071984 3.447455 12.678968 6.019820 12.691294 3.920357 14.102218 2.171030 11.999714 3.439649 14.820468 1.095505 12.843404 2.179339 14.242698 5.908320 8.138244 9.005153 10.614801 6.553108 13.764478 5.016022 14.713872 2.506045 10.907811 4.347141 15.914143 0.000000 10.662889 4.913409 11.835163 6.906002 9.338730 7.191623 10.579318 6.334590 8.069387 6.897692 9.556273 8.591922 12.070857 4.675915 12.678169 3.447355 12.690603 6.019857 14.101469 3.920380 11.999278 2.171051 14.819943 3.439652 12.843189 1.095510 14.242437 2.179333 8.137875 5.907847 10.614159 9.004391 13.763779 6.553332 14.712965 5.016034 10.907378 2.506066 15.913600 4.347139 12.491788 0.000000 6.208914 12.772669 7.669893 13.687263 8.676184 11.164650 7.519997 12.506843 8.723767 10.024939 9.971656 11.125611 5.397422 14.192741 3.939982 14.920017 6.454292 14.673097 3.441834 16.343331 3.443310 14.338727 2.182713 17.141841 2.182383 15.249593 1.095256 16.636473 7.864829 10.267772 10.140288 12.114318 6.583729 15.721134 4.342533 16.882316 4.350323 13.254972 2.514585 18.229923 2.513858 14.946083 0.000000 12.772189 6.208751 13.687020 7.669969 11.164297 8.675782 12.506572 7.519530 10.024714 8.723528 11.125266 9.971272 14.191864 5.397374 14.919410 3.939849 14.672692 6.454561 16.342764 3.441849 14.338462 3.443333 17.141459 2.182705 15.249499 2.182375 16.636327 1.095251 10.267602 7.864622 12.113927 10.139810 15.720737 6.584226 16.881604 4.342547 13.254723 4.350329 18.229513 2.514577 14.946170 2.513835 17.376798 0.000000 0.4522941 0.0505927 0.0455028 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= 287 287 287 287 287 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 13916 LenP2D= 42913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.75D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 284 284 284 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1182.16798751064 -1182.24669592557 -0.078708414929 -1182.43953970020 -0.192843774630 -1181.88567785966 0.553861840539 -1182.45328511823 -0.567607258577 -1182.51378035785 -0.060495239617 -1182.51414054351 -0.000360185661 -1182.51415525662 -0.000014713107 -1182.51416081913 -0.000005562516 -1182.51427681805 -0.000115998914 -1182.51429385444 -0.000017036396 -1182.51429169291 0.000002161535 -1182.51429420063 -0.000002507718 -1182.51429426848 -0.000000067852 -1182.51429426983 -0.000000001352 -1182.51429426990 -0.000000000072 -1182.51429426998 -0.000000000079 -1182.51429427 17 1.178966782197e+03 -7.068664897611e+03 2.549157248293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61994337e-03 -1.40873293e+00 1.75738258e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011659722 -0.019524994 0.000006598 -0.008071822 -0.021072529 -0.000041032 0.005155554 0.022012154 0.000037005 -0.001252296 0.022845635 -0.000036393 -0.009394371 0.003924419 0.000053202 0.016948434 0.003859087 -0.000022349 0.058208011 0.015476742 -0.000059113 -0.065943341 0.012974323 0.000026444 0.010187500 -0.015318426 -0.000003928 -0.012350171 -0.016280221 -0.000026682 0.008294849 0.015612143 0.000009642 -0.010569840 0.016340847 -0.000008816 -0.045853299 -0.027506678 -0.000063897 0.037882792 -0.014619492 0.000070564 0.006045615 0.015703499 0.000091320 0.001818819 0.005220868 -0.000061898 -0.030670170 0.016053465 -0.000026653 0.032461465 0.010780501 0.000060410 -0.017074260 0.004079145 -0.000003726 0.013434527 0.005499494 0.000008425 0.009532060 -0.017943559 0.000022290 -0.009851123 -0.014001787 -0.000039566 -0.008999955 0.005067578 -0.000031614 0.008165341 0.005141626 0.000035296 0.004469954 -0.007215798 -0.000008389 -0.004227395 -0.006314118 -0.000004297 -0.008831677 -0.012623221 0.000002276 0.008811892 -0.012865720 0.000004558 -0.005849165 -0.001384851 0.000000252 0.005858098 -0.001236813 0.000000247 -0.006075155 0.001750330 0.000001669 0.006118668 0.001749360 0.000000557 -0.004366815 0.000974771 0.000010784 0.004323625 0.001108177 -0.000008269 0.000452625 0.006418508 -0.000005410 -0.000351780 0.006293743 0.000010997 0.005208736 0.004214810 -0.000000348 -0.005166002 0.004022505 -0.000000480 -0.006200213 0.001163291 -0.000006070 0.006168711 0.001270826 0.000011835 0.002576078 -0.005654640 0.000005270 -0.002671144 -0.005635763 -0.000009612 -0.004181166 -0.005199594 0.000000166 0.004168083 -0.005159643 -0.000001265 0.065943341 0.012877751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.54765896000 -1182.54768095629 -0.000021996288 -1182.54767105941 0.000009896882 -1182.54769631583 -0.000025256422 -1182.54769698933 -0.000000673504 -1182.54769704374 -0.000000054406 -1182.54769704715 -0.000000003410 -1182.54769704837 -0.000000001220 -1182.54769704838 -0.000000000012 -1182.54769704843 -0.000000000053 -1182.54769705 10 1.176762329133e+03 -6.952559603576e+03 2.492572826081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842489 -18.842466 -14.013111 -14.013083 -9.997740 -9.997726 -9.979272 -9.979268 -9.940516 -9.940509 -9.938799 -9.938794 -9.938100 -9.938080 -9.920782 -9.920778 -9.920691 -9.920356 -9.918580 -9.918579 -9.917768 -9.917765 -9.917488 -9.917483 -9.917256 -9.917252 -9.916848 -9.916505 -1.040804 -1.040733 -0.857368 -0.857202 -0.800972 -0.793837 -0.791793 -0.750121 -0.730325 -0.709941 -0.689948 -0.687591 -0.687436 -0.679001 -0.656707 -0.606387 -0.593729 -0.586681 -0.569396 -0.560113 -0.556424 -0.538562 -0.536469 -0.523803 -0.515449 -0.495555 -0.490920 -0.476660 -0.459364 -0.435296 -0.431939 -0.431023 -0.424922 -0.423564 -0.418422 -0.409372 -0.407885 -0.404451 -0.391190 -0.389044 -0.388838 -0.385146 -0.383109 -0.382748 -0.352595 -0.351148 -0.350148 -0.343621 -0.337196 -0.334874 -0.324525 -0.323397 -0.311975 -0.310831 -0.310058 -0.298972 -0.290778 -0.282102 -0.267915 -0.246346 -0.240784 -0.240128 -0.239925 -0.238432 -0.238419 -0.209266 -0.188109 -0.106647 -0.078746 -0.061096 -0.049077 -0.047741 -0.047138 -0.026616 0.011443 0.017522 0.039444 0.060881 0.060972 0.078989 0.079753 0.098072 0.102580 0.103285 0.106646 0.109057 0.109281 0.112101 0.112663 0.125573 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H -0.281773 -0.281753 -0.079578 -0.079818 0.339697 0.339548 0.054114 0.054303 -0.363087 -0.363068 -0.374764 -0.374733 0.293508 0.293495 0.312050 0.312186 -0.430513 -0.430483 -0.359821 -0.359928 -0.375160 -0.375154 -0.236119 -0.236103 -0.227049 -0.227048 -0.240731 -0.240745 0.255216 0.255177 0.273724 0.273748 0.261089 0.261100 0.228852 0.228871 0.257145 0.257176 0.230191 0.230186 0.229975 0.229968 0.233055 0.233056 0.00000 2.30541656e-04 -1.30664033e+00 -1.38596626e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 -3.3211 -0.0004 3.3211 -107.6148 -151.7318 -171.1663 0.0091 0.0060 0.0024 35.8895 -8.2275 -27.6620 0.0091 0.0060 0.0024 -0.1062 -52.5716 -0.0368 -0.0776 -53.1385 -0.0220 -0.0741 16.2796 -0.0211 0.0244 -21163.3856 -2977.4536 -185.4292 -1.5122 0.1897 -2.0771 -0.1434 -0.6126 -0.2076 -4369.7772 -4967.6290 -620.1810 0.0671 -0.2311 -0.8751 0 -1182.547697 4.127E-9 2.15E-4 26.6829754,-6.116969,-20.5660064,0.0067319,0.0044529,0.0018011 C01 [X(C24H16N2O2)] 0.0002305 -1.3066403 -0.0001386 @ -0.000044453 -0.000648350 0.000009536 0.000256535 -0.000726490 -0.000005511 0.000115347 -0.000571993 -0.000021123 -0.000211575 -0.000667781 0.000035698 0.000089202 -0.000168493 0.000000791 -0.000171763 -0.000202674 -0.000001750 -0.000359742 0.001085606 0.000007711 0.000398205 0.001367859 -0.000019624 -0.000201144 0.000083340 0.000000238 0.000236561 0.000081058 0.000000710 -0.000130272 -0.000092075 -0.000001063 0.000162945 -0.000087302 0.000001083 0.000077301 0.000406498 -0.000020513 -0.000227185 0.000182639 0.000023066 -0.000102110 -0.000233830 -0.000003149 0.000036552 -0.000098520 0.000003997 0.000203683 0.000043285 0.000025002 -0.000157331 0.000118625 -0.000034374 0.000215015 0.000023908 0.000001097 -0.000168099 -0.000021855 -0.000001552 0.000059238 0.000211426 0.000000614 -0.000023632 0.000156477 -0.000000072 -0.000100270 -0.000017823 0.000000204 0.000097439 -0.000002335 0.000000104 0.000049011 -0.000087528 0.000000033 -0.000060922 -0.000089353 -0.000000347 -0.000034611 0.000039819 -0.000000397 0.000030193 0.000044136 0.000000377 0.000046940 -0.000038437 0.000000107 -0.000050727 -0.000035827 -0.000000227 0.000030397 0.000048325 -0.000000411 -0.000036742 0.000047460 0.000000291 -0.000014173 -0.000009142 0.000000708 -0.000002922 -0.000006966 -0.000001147 -0.000041903 0.000012648 0.000000651 0.000038881 0.000018865 -0.000000774 -0.000010917 -0.000062503 -0.000000321 0.000006742 -0.000059106 0.000000275 -0.000001400 -0.000007168 -0.000000172 -0.000001335 -0.000007645 0.000000145 -0.000006790 -0.000001311 0.000000042 0.000007251 0.000001393 0.000000018 -0.000017248 -0.000013106 0.000000235 0.000019831 -0.000015754 -0.000000204 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,9,11,10,12,17,18,15,16,5,6,13,14,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:44OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s5;s6s9;s5;s6s11;s1;s2;s13;s14;s3s13;s4s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000015732 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C24H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2689999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,9,11,10,12,17,18,15,16,5,6,13,14,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:44OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s5;s6s9;s5;s6s11;s1;s2;s13;s14;s3s13;s4s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8267.inp" -scrdir="/scratch/" chk=000015732-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000015732 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.001368 0.000215 0.009094 0.003397 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.748063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2100.6767593799 312 736 312 95 95 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 44 44 44 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 0 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,9,11,10,12,17,18,15,16,5,6,13,14,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:44OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s5;s6s9;s5;s6s11;s1;s2;s13;s14;s3s13;s4s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.169637 0.000000 2.291052 7.633632 0.000000 7.633553 2.290969 7.395493 0.000000 2.475881 5.147841 2.522766 5.232182 0.000000 5.147909 2.475679 5.232413 2.522659 2.841306 0.000000 1.422970 6.575009 1.339341 6.655614 1.453354 4.294457 0.000000 6.575006 1.422492 6.655853 1.339578 4.294426 1.453321 5.747370 0.000000 2.882910 4.286926 3.785629 4.971304 1.423379 2.452590 2.509997 3.790644 0.000000 4.286763 2.883074 4.971287 3.785716 2.452489 1.423420 3.790596 2.510011 1.403891 0.000000 3.773288 4.927558 3.000858 4.400482 1.425430 2.452090 2.482610 3.770399 2.458793 2.830618 0.000000 4.927710 3.773035 4.400771 3.000562 2.452036 1.425448 3.770344 2.482670 2.830648 2.458767 1.401023 0.000000 1.419961 8.549862 2.299663 8.866275 3.634697 6.432833 2.257333 7.878953 4.273121 5.672598 4.732830 6.024126 0.000000 8.550223 1.420355 8.866647 2.299646 6.433064 3.634830 7.879244 2.257302 5.673121 4.273661 6.024199 4.732793 9.914919 0.000000 2.473212 9.568435 3.743096 10.106408 4.918562 7.619102 3.637459 9.039868 5.298707 6.693703 6.117920 7.356909 1.457479 10.967268 0.000000 9.568529 2.473337 10.106614 3.743247 7.619157 4.918513 9.039999 3.637274 6.693972 5.298961 7.356885 6.117814 10.966995 1.457565 11.916748 0.000000 2.254463 8.759218 1.402476 8.710026 3.618460 6.440889 2.186615 7.887452 4.650042 5.970853 4.348415 5.736581 1.394402 10.050886 2.635116 11.225933 0.000000 8.759214 2.254505 8.710066 1.402456 6.440741 3.618366 7.887313 2.186645 5.970987 4.650235 5.736332 4.348134 10.050558 1.394251 11.225815 2.635370 9.992301 0.000000 3.777553 10.935472 4.511060 11.356982 6.128330 8.904606 4.748404 10.342595 6.651209 8.053572 7.209910 8.518340 2.496713 12.323855 1.424434 13.306951 3.167179 12.522293 0.000000 10.935573 3.777678 11.357233 4.511358 8.904679 6.128347 10.342728 4.748362 8.053842 6.651475 8.518362 7.209879 12.323602 2.496635 13.306944 1.424388 12.522452 3.167564 14.689066 0.000000 2.868504 9.389745 4.741580 10.243957 5.285902 7.721358 4.263363 9.069438 5.282521 6.599800 6.633068 7.721260 2.507378 10.809227 1.423462 11.614405 3.867536 11.241392 2.453101 13.030569 0.000000 9.389374 2.868224 10.243693 4.741354 7.720985 5.285373 9.069175 4.262660 6.599618 5.282284 7.720810 6.632524 10.808467 2.507373 11.613970 1.423397 11.241025 3.867521 13.030158 2.453145 11.149283 0.000000 4.931391 11.982916 5.902126 12.564355 7.366503 10.076293 6.040582 11.493384 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2.177000 4.762380 6.909759 6.210371 8.288147 4.065780 6.464366 7.137584 9.385059 6.938390 8.736086 8.507131 10.696968 8.342305 10.135290 9.046931 11.042273 4.341493 5.018720 0.000000 5.905407 4.092036 5.078707 2.663239 3.450861 2.173741 4.657608 2.676420 3.924699 3.442925 2.177031 1.094254 6.909825 4.762052 8.288262 6.210075 6.464762 4.065256 9.385131 7.137383 8.736597 6.937699 10.697100 8.506895 10.135806 8.341652 11.042625 9.046469 5.018741 4.341458 2.528162 0.000000 3.318164 9.751800 2.169854 9.562643 4.605041 7.384498 3.214481 8.817100 5.708680 7.003885 5.163782 6.564796 2.239095 11.013671 3.107976 12.223922 1.086404 10.879905 3.148302 13.497869 4.486712 12.283643 4.520027 14.681238 5.533968 13.577949 5.555800 14.726079 5.717864 7.880513 4.699212 7.192649 0.000000 9.751799 3.318234 9.562667 2.169889 7.384335 4.604980 8.816926 3.214593 7.004022 5.708888 6.564523 5.163509 11.013355 2.238866 12.223801 3.108274 10.879901 1.086428 13.497697 3.148816 12.284016 4.486834 14.681215 4.520622 13.578427 5.534234 14.726373 5.556257 7.880731 5.718261 7.192202 4.698688 11.728228 0.000000 4.129844 11.263362 4.273123 11.468467 6.258854 9.093396 4.815668 10.545871 6.991835 8.389706 7.174116 8.539641 2.719275 12.619482 2.187909 13.685803 2.870654 12.699578 1.095681 15.039127 3.448840 13.514762 2.170215 16.108813 3.920517 14.701410 3.439744 15.959674 6.614002 9.063562 6.935952 9.318144 2.491086 13.631988 0.000000 11.263668 4.130097 11.468934 4.273634 9.093651 6.259092 10.546165 4.815907 8.390156 6.992293 8.539856 7.174298 12.619459 2.719179 13.685992 2.187913 12.699965 2.871184 15.039314 1.095671 13.515366 3.448869 16.109151 2.170241 14.702131 3.920525 15.960276 3.439757 9.064067 6.614544 9.318254 6.935965 13.632398 2.491770 15.315993 0.000000 2.500379 8.422360 4.681953 9.414958 4.687923 6.899980 3.913964 8.195652 4.447643 5.696207 6.093627 7.054897 2.723523 9.842474 2.177895 10.595104 4.109309 10.345871 3.442717 12.015673 1.094344 10.088704 3.920678 12.862857 2.179244 11.090865 3.444680 12.447222 3.526454 5.920878 6.554097 8.109488 4.923537 11.404112 4.351382 12.534643 0.000000 8.421878 2.499960 9.414542 4.681531 6.899474 4.687203 8.195283 3.913041 5.695891 4.447233 7.054293 6.092908 9.841597 2.723576 10.594589 2.177894 10.345362 4.109143 12.015188 3.442754 10.088649 1.094330 12.862615 3.920716 11.091040 2.179256 12.447298 3.444699 5.920737 3.526164 8.108837 6.553241 11.403589 4.923495 12.533954 4.351408 9.021550 0.000000 5.902376 13.013278 6.625268 13.514355 8.291112 11.047480 6.918241 12.477375 8.746734 10.141150 9.378093 10.687953 4.664796 14.414409 3.448041 15.344585 5.243343 14.661356 2.169908 16.741753 3.921814 14.984816 1.095463 17.700046 3.439706 16.054641 2.180834 17.385815 8.127804 10.634939 9.274980 11.552250 4.982015 15.647706 2.491960 17.133359 5.016133 13.943015 0.000000 13.013284 5.902479 13.514594 6.625692 11.047529 8.291131 12.477481 6.918232 10.141347 8.746928 10.688005 9.378115 14.414059 4.664754 15.344459 3.447980 14.661470 5.243846 16.741650 2.169944 14.985056 3.921870 17.700098 1.095469 16.055014 3.439717 17.386105 2.180834 10.635179 8.128042 11.552233 9.274886 15.647848 4.982740 17.133098 2.492010 13.943303 5.016177 18.760619 0.000000 4.913743 10.663604 6.906232 11.835696 7.192309 9.339318 6.335386 10.579794 6.898198 8.069851 8.592592 9.556881 4.675906 12.071985 3.447455 12.678969 6.019821 12.691294 3.920357 14.102218 2.171031 11.999715 3.439648 14.820468 1.095505 12.843405 2.179338 14.242698 5.908321 8.138244 9.005153 10.614801 6.553108 13.764479 5.016022 14.713872 2.506046 10.907811 4.347140 15.914144 0.000000 10.662888 4.913409 11.835162 6.906001 9.338729 7.191623 10.579317 6.334590 8.069387 6.897691 9.556273 8.591922 12.070857 4.675915 12.678168 3.447355 12.690603 6.019856 14.101469 3.920379 11.999277 2.171050 14.819942 3.439651 12.843189 1.095510 14.242436 2.179334 8.137874 5.907846 10.614159 9.004390 13.763779 6.553332 14.712965 5.016035 10.907377 2.506065 15.913599 4.347140 12.491788 0.000000 6.208914 12.772669 7.669892 13.687263 8.676183 11.164650 7.519997 12.506843 8.723766 10.024940 9.971656 11.125611 5.397422 14.192741 3.939982 14.920018 6.454292 14.673097 3.441833 16.343331 3.443310 14.338728 2.182712 17.141841 2.182383 15.249593 1.095256 16.636473 7.864830 10.267772 10.140288 12.114318 6.583729 15.721134 4.342533 16.882316 4.350323 13.254973 2.514585 18.229923 2.513858 14.946083 0.000000 12.772189 6.208751 13.687020 7.669969 11.164298 8.675782 12.506572 7.519530 10.024714 8.723528 11.125266 9.971272 14.191864 5.397374 14.919410 3.939848 14.672692 6.454560 16.342764 3.441848 14.338462 3.443333 17.141459 2.182704 15.249499 2.182375 16.636327 1.095251 10.267602 7.864622 12.113927 10.139810 15.720738 6.584227 16.881604 4.342547 13.254723 4.350328 18.229513 2.514577 14.946171 2.513835 17.376798 0.000000 C24H16N2O2 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 0 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,9,11,10,12,17,18,15,16,5,6,13,14,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:44OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s4s6;s5;s6s9;s5;s6s11;s1;s2;s13;s14;s3s13;s4s14;s15;s16;s15;s16;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4522941 0.0505927 0.0455028 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= 20100 NPrTT= 104832 LenC2= 13916 LenP2D= 42913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.75D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 284 284 284 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1182.23153526374 -1182.34032310955 -0.108787845810 -1182.46802920403 -0.127706094483 -1181.80444029668 0.663588907352 -1182.47270979674 -0.668269500062 -1182.54684629454 -0.074136497798 -1182.54758710016 -0.000740805618 -1182.54770939137 -0.000122291210 -1182.54772053156 -0.000011140198 -1182.54768829566 0.000032235905 -1182.54769533225 -0.000007036587 -1182.54769074715 0.000004585097 -1182.54769690942 -0.000006162275 -1182.54769704701 -0.000000137592 -1182.54769704847 -0.000000001453 -1182.54769704859 -0.000000000123 -1182.54769704863 -0.000000000043 -1182.54769705 17 1.176762330598e+03 -6.952559596118e+03 2.492572809091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523340 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= 560000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 2.76D+03 4.77D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 3.58D+02 3.92D+00. 132 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 2.12D+00 1.23D-01. 132 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.87D-03 3.22D-03. 114 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 6.33D-07 6.74D-05. 23 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 4.44D-11 5.57D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 5.86D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 667 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 391.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 741.753 -0.018 328.468 -0.038 0.027 104.528 1249.124 -0.067 748.644 -0.074 0.069 157.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4994.200S 2017-04-21T23:35:38.000+02:00 -18.84249 -18.84247 -14.01311 -14.01308 -9.99774 -9.99773 -9.97927 -9.97927 -9.94052 -9.94051 -9.93880 -9.93879 -9.93810 -9.93808 -9.92078 -9.92078 -9.92069 -9.92036 -9.91858 -9.91858 -9.91777 -9.91777 -9.91749 -9.91748 -9.91726 -9.91725 -9.91685 -9.91650 -1.04080 -1.04073 -0.85737 -0.85720 -0.80097 -0.79384 -0.79179 -0.75012 -0.73032 -0.70994 -0.68995 -0.68759 -0.68744 -0.67900 -0.65671 -0.60639 -0.59373 -0.58668 -0.56940 -0.56011 -0.55642 -0.53856 -0.53647 -0.52380 -0.51545 -0.49555 -0.49092 -0.47666 -0.45936 -0.43530 -0.43194 -0.43102 -0.42492 -0.42356 -0.41842 -0.40937 -0.40788 -0.40445 -0.39119 -0.38904 -0.38884 -0.38515 -0.38311 -0.38275 -0.35259 -0.35115 -0.35015 -0.34362 -0.33720 -0.33487 -0.32453 -0.32340 -0.31198 -0.31083 -0.31006 -0.29897 -0.29078 -0.28210 -0.26791 -0.24635 -0.24078 -0.24013 -0.23992 -0.23843 -0.23842 -0.20927 -0.18811 -0.10665 -0.07875 -0.06110 -0.04908 -0.04774 -0.04714 -0.02662 0.01144 0.01752 0.03944 0.06088 0.06097 0.07899 0.07975 0.09807 0.10258 0.10329 0.10665 0.10906 0.10928 0.11210 0.11266 0.12557 0.12783 0.13332 0.13358 0.14471 0.14654 0.15536 0.15936 0.16491 0.16533 0.16860 0.17241 0.18889 0.19107 0.19579 0.19676 0.20943 0.21094 0.21268 0.21848 0.22258 0.22410 0.23709 0.24273 0.24797 0.25561 0.25727 0.26293 0.26592 0.27070 0.27571 0.27645 0.28189 0.28244 0.28734 0.29928 0.29974 0.30460 0.30630 0.30820 0.31497 0.31886 0.32119 0.32434 0.32833 0.33870 0.34017 0.34390 0.34757 0.35270 0.35421 0.35535 0.35837 0.36115 0.36884 0.37267 0.37529 0.37676 0.38163 0.38389 0.38524 0.39234 0.39285 0.39583 0.39950 0.40423 0.40636 0.40674 0.40820 0.42040 0.42178 0.42597 0.43279 0.43289 0.43407 0.43470 0.44304 0.45376 0.45528 0.47162 0.47496 0.47810 0.48933 0.49531 0.49592 0.49611 0.49960 0.52208 0.54111 0.55209 0.55997 0.57411 0.58178 0.58300 0.59330 0.60900 0.60984 0.61427 0.61763 0.62157 0.63854 0.64541 0.64553 0.65275 0.65397 0.66362 0.66440 0.69099 0.69526 0.71154 0.71563 0.73839 0.74319 0.75139 0.75797 0.77268 0.77394 0.77713 0.84642 0.84880 0.85347 0.88556 0.88965 0.89077 0.91389 0.92168 0.92340 0.93442 0.94808 0.94998 0.95145 0.95936 0.96405 0.97160 0.98989 0.99483 1.03169 1.03459 1.03886 1.03985 1.05672 1.07068 1.11008 1.11941 1.12608 1.13796 1.15845 1.15907 1.18783 1.19704 1.21447 1.23449 1.26536 1.26582 1.27294 1.29096 1.29122 1.32640 1.32658 1.42047 1.45242 1.46751 1.48202 1.48258 1.49543 1.76522 1.78496 22.25409 22.32258 22.36963 22.45526 22.46270 22.47934 22.54066 22.54349 22.54377 22.56528 22.57962 22.58066 22.61692 22.61757 22.66923 22.67095 22.67971 22.68330 22.69443 22.69466 22.73846 22.76386 22.76572 22.78635 31.52668 31.53398 41.51755 41.52094 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 O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.281774 -0.281753 -0.079578 -0.079819 0.339696 0.339548 0.054115 0.054303 -0.363087 -0.363068 -0.374764 -0.374734 0.293508 0.293495 0.312051 0.312185 -0.430513 -0.430483 -0.359820 -0.359928 -0.375160 -0.375153 -0.236120 -0.236103 -0.227049 -0.227048 -0.240731 -0.240745 0.255216 0.255177 0.273724 0.273748 0.261089 0.261100 0.228852 0.228870 0.257145 0.257175 0.230191 0.230185 0.229975 0.229968 0.233056 0.233056 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 C C C C C C C C C C C C C C C C C C C C C C C C -0.281774 -0.281753 -0.079578 -0.079819 0.339696 0.339548 0.054115 0.054303 -0.107871 -0.107891 -0.101040 -0.100986 0.293508 0.293495 0.312051 0.312185 -0.169423 -0.169383 -0.130968 -0.131058 -0.118015 -0.117978 -0.005929 -0.005917 0.002926 0.002921 -0.007676 -0.007689 0.00000 -3.67310653e-05 1.30663810e+00 1.39544073e-04 7.41753316e+02 -1.82253300e-02 3.28467994e+02 -3.76989023e-02 2.68177347e-02 1.04527970e+02 -0.0011 0.0007 0.0013 2.3685 4.7677 6.8077 24.9088 28.4809 32.5675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8882 28.4809 32.1570 41.4942 45.5522 65.5783 72.1968 94.2794 106.5542 131.5363 139.2024 166.5891 183.6969 207.2343 269.2299 291.2195 303.2757 351.2886 375.0376 377.8656 400.3694 400.4386 400.8390 407.0880 489.1956 494.0710 494.4584 496.3926 523.4777 526.9380 615.0788 615.2223 628.3435 654.3893 654.7043 673.8744 679.9004 686.1108 691.6592 696.0811 697.0282 726.3962 758.3192 774.9517 775.2210 839.2065 839.4207 852.3308 853.3618 854.2369 874.1102 877.8466 878.5921 915.6211 915.9688 926.7922 926.9490 981.2825 981.4179 985.7908 987.0966 987.2416 992.4667 997.5487 999.9298 999.9537 1005.2238 1007.9773 1008.4220 1031.4833 1038.0064 1039.3798 1083.3491 1083.7244 1098.9312 1117.0758 1131.3028 1175.4731 1175.4768 1191.0225 1193.1798 1193.6275 1232.7152 1232.9491 1266.6635 1267.5972 1284.4573 1284.8134 1311.3435 1327.7714 1328.2809 1371.4627 1382.6950 1383.3459 1430.4433 1439.3092 1440.4732 1446.4381 1468.2124 1468.5658 1511.4585 1551.3915 1558.2351 1559.0958 1578.7061 1585.6380 1585.8200 1616.4876 1618.0183 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