Gaussian 09 GINC-KIMIK2132 CBGUSER 000034413 EM64L-G09RevD.01 2-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 384.2564999999997 0 1 AuxInfo=1/0/N:30,28,29,25,22,26,27,21,15,23,12,13,24,18,17,19,9,14,16,11,8,10,20,6,7,3,4,5,2,1/E:(2,3)(6,7)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1,27.1,28.1/rA:46OOO1O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s1s8;s7s10;s9;s11s12;;s9;s2;s2;s14s16;s17;s1s3s14;s14;s15;s16;s6s22;s21s23;s19;s19;s26;s27;s28s29;s12;s13;s15;s17;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17274.inp" -scrdir="/scratch/" chk=000034413.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 000034413 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 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 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 (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 1 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 19 19 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 10 20 16 17 20 7 7 8 24 11 9 10 12 15 11 13 13 31 32 18 20 21 22 33 18 23 19 34 35 36 26 27 25 37 24 38 25 39 40 41 28 42 29 43 30 44 30 45 46 1.3697 1.3933 1.3611 1.4268 1.2218 1.253 1.253 1.3465 1.3528 1.4225 1.4107 1.3921 1.4053 1.4014 1.3971 1.3894 1.3919 1.0878 1.0866 1.3799 1.4848 1.38 1.3874 1.0876 1.3948 1.3949 1.5005 1.0982 1.0981 1.0865 1.3904 1.3904 1.3947 1.0859 1.3801 1.0836 1.395 1.0844 1.085 1.0862 1.3948 1.0865 1.395 1.0865 1.3949 1.0861 1.3948 1.0862 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 10 16 8 4 4 5 6 6 9 8 8 12 1 1 8 7 7 10 9 9 13 11 11 12 18 18 20 9 9 22 2 2 18 2 2 2 19 19 34 14 14 16 17 17 26 1 1 3 14 14 25 15 15 24 16 16 25 6 6 22 21 21 23 19 19 28 19 19 29 26 26 30 27 27 30 28 28 29 1 2 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 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 29 29 29 30 30 30 20 17 24 5 11 11 9 10 10 12 15 15 8 11 11 10 13 13 13 31 31 12 32 32 20 21 21 22 33 33 18 23 23 19 34 35 34 35 35 16 36 36 26 27 27 3 14 14 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 28 42 42 29 43 43 30 44 44 30 45 45 29 46 46 113.9906 117.0676 118.2123 122.739 118.6366 118.6244 121.8467 120.0908 118.0626 120.3306 118.0883 121.5812 119.0073 119.3712 121.6215 120.838 119.1512 120.0108 120.3953 120.5785 119.0262 119.5793 122.4848 117.936 118.9261 122.1803 118.8937 120.1976 120.7163 119.0861 120.0116 119.99 119.9985 109.049 110.7501 110.8981 108.6692 108.2625 109.1481 118.912 121.4337 119.6539 119.6852 119.679 120.6357 125.9772 110.8271 123.1915 118.9118 122.5392 118.5431 117.5349 121.1752 121.2899 120.0018 124.0939 115.904 124.1203 115.0512 120.8286 119.9957 119.9531 120.0508 119.6874 120.954 119.3584 119.6779 120.9704 119.3515 119.9986 120.0107 119.9907 120.0032 120.0014 119.9954 119.9971 120.0031 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 10 10 17 17 16 16 16 24 24 8 8 4 4 5 5 6 6 10 10 6 6 9 9 8 8 15 15 8 8 12 12 1 1 8 8 7 7 10 10 9 9 31 31 20 20 21 21 18 18 21 21 18 18 20 20 9 9 33 33 2 2 23 23 2 2 18 18 2 2 34 34 35 35 17 17 27 27 17 17 26 26 14 14 37 37 15 15 38 38 16 16 39 39 19 19 42 42 19 19 43 43 26 26 44 44 27 27 45 45 1 1 1 1 2 2 2 2 2 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 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 10 10 20 20 16 16 17 17 17 8 8 24 24 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 23 23 23 23 19 19 19 19 19 19 26 26 26 26 27 27 27 27 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 8 11 3 14 18 23 19 34 35 9 10 22 40 10 13 10 13 12 15 12 15 1 11 1 11 13 31 13 31 22 33 22 33 7 13 7 13 12 32 12 32 11 32 11 32 16 36 16 36 1 3 1 3 25 37 25 37 24 38 24 38 14 36 14 36 25 39 25 39 26 27 26 27 26 27 28 42 28 42 29 43 29 43 23 41 23 41 6 40 6 40 21 41 21 41 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 46 90.0023 -90.002 -0.7251 -179.9971 179.9948 -0.0027 -178.709 61.756 -59.5845 0.0006 179.9921 0.0058 179.993 -179.945 0.0054 0.0041 179.9545 179.9934 -0.004 0.0018 -179.9956 0.0009 -179.9947 179.9926 -0.0029 -0.0022 -179.9989 179.9951 -0.0016 0.0013 179.9996 -179.9961 0.0023 -0.041 -179.991 179.9545 0.0045 -179.9556 0.0404 -0.0047 179.9913 0.0037 -179.9926 -179.9996 0.0042 -179.992 0.2485 -0.01 -179.7696 -150.7235 29.9805 29.294 -150.002 0.0061 -179.0964 179.988 0.8855 0.0045 -179.9988 -179.9938 0.0029 -179.9874 -0.2235 0.0101 179.7741 179.991 -0.2178 -0.0065 179.7846 -90.0241 90.0015 30.7931 -149.1813 149.2236 -30.7508 -179.9782 0.1704 -0.004 -179.8554 179.9807 -0.1789 0.0065 179.8469 -0.0022 -179.765 179.1365 -0.6263 -0.0084 -179.9949 179.9949 0.0085 0.0025 179.7651 -179.8052 -0.0426 -0.0029 -179.9558 179.8508 -0.102 -0.002 179.9499 -179.8451 0.1068 0.0074 -179.973 179.9602 -0.0202 -0.0049 179.9755 -179.9568 0.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 276 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 16377 LenP2D= 49969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.03D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00491 0.00776 0.01023 0.01415 0.01622 0.01936 0.01949 0.02001 0.02046 0.02076 0.02106 0.02109 0.02137 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02166 0.02169 0.02179 0.02185 0.02189 0.02194 0.02206 0.02209 0.02215 0.02239 0.02246 0.02258 0.02298 0.02301 0.02315 0.02339 0.02346 0.02399 0.03547 0.06119 0.06880 0.07015 0.09800 0.11295 0.13674 0.14395 0.15704 0.15969 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16022 0.16037 0.21121 0.21980 0.21999 0.22009 0.22076 0.22136 0.22428 0.23369 0.23465 0.23499 0.23586 0.24171 0.24396 0.24745 0.24785 0.24981 0.24994 0.25043 0.25125 0.25218 0.25608 0.26372 0.29379 0.32251 0.33435 0.33839 0.33893 0.35067 0.35104 0.35139 0.35220 0.35220 0.35225 0.35248 0.35258 0.35264 0.35270 0.35332 0.35398 0.35467 0.35543 0.36172 0.38426 0.39683 0.41412 0.42312 0.42643 0.42735 0.43141 0.43740 0.43829 0.44441 0.45279 0.46052 0.46405 0.46473 0.46490 0.46586 0.46692 0.46891 0.47090 0.47201 0.47932 0.48748 0.48832 0.51409 0.52743 0.52991 0.54488 0.59839 0.79227 0.81366 0.93955 RFO step: Lambda=-6.92410490D-07. 1 2 3 0.00146756 0.00000344 0.00000000 0.00000074 0.00000034 0.00000034 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 D108 D109 D110 D111 2.63604 2.72411 2.65069 2.81191 2.34680 2.44714 2.43223 2.61724 2.54165 2.80083 2.73265 2.72438 2.70725 2.70790 2.65232 2.70092 2.62623 2.06992 2.06515 2.67064 2.80395 2.68599 2.63677 2.07050 2.67164 2.68249 2.85293 2.09528 2.09552 2.06732 2.67753 2.67823 2.65847 2.06292 2.70918 2.06750 2.67390 2.06695 2.07124 2.06968 2.66965 2.07261 2.66878 2.07230 2.67253 2.07026 2.67329 2.07023 2.07073 2.07571 2.04681 2.05026 2.16676 2.03784 2.07831 2.14813 2.05571 2.07934 2.08991 2.04568 2.14755 2.08085 2.11831 2.07904 2.12197 2.03944 2.12177 2.10127 2.08407 2.09785 2.09424 2.05924 2.12968 2.04611 2.10468 2.13238 2.08483 2.08450 2.11386 2.01024 2.17816 2.09478 1.88173 1.90051 1.89621 1.94018 1.94293 1.90130 2.09150 2.10019 2.09149 2.10210 2.10175 2.07930 2.12387 1.92914 2.22985 2.07688 2.08992 2.11638 2.07687 2.11903 2.08726 2.08476 2.11454 2.08389 2.16027 2.02647 2.09644 2.11376 2.09053 2.07889 2.10370 2.08598 2.09348 2.10316 2.08581 2.09419 2.09404 2.09378 2.09537 2.09464 2.09353 2.09502 2.09154 2.09597 2.09568 1.24740 -2.00226 0.14151 -3.02551 3.12247 -0.01897 -3.13072 1.04557 -1.02299 0.02393 -3.12117 -0.00378 3.13843 -2.66781 0.47768 0.49758 -2.64012 3.10579 -0.02601 -0.03225 3.11913 -0.08110 -3.11708 3.05712 0.02115 0.00930 -3.13193 3.14051 -0.00072 0.00769 -3.13526 -3.12376 0.01647 0.12480 -3.02086 -3.12475 0.01277 3.10140 -0.03325 -0.03630 3.11223 0.02462 -3.12420 -3.11734 0.01703 3.13635 -0.00304 0.00116 -3.13823 -3.13104 -0.01682 0.00404 3.11826 0.00027 3.13659 -3.13459 0.00173 0.01065 -3.13864 -3.12956 0.00433 3.13971 -0.00408 -0.00203 3.13737 -3.14029 0.00317 0.00146 -3.13827 -1.62475 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0.00019 0.00043 0.00043 -0.00005 0.00007 -0.00005 0.00007 0.00006 0.00000 0.00006 -0.00001 0.00017 0.00033 -0.00005 0.00011 -0.00022 -0.00006 -0.00036 -0.00020 -0.00005 -0.00022 0.00037 0.00021 0.00002 0.00006 -0.00010 -0.00006 -0.00004 -0.00003 0.00003 0.00003 0.00000 -0.00004 -0.00004 -0.00008 0.00001 0.00005 0.00001 0.00004 -0.00047 0.00032 -0.00009 0.00030 -0.00012 0.00018 -0.00010 -0.00009 0.00007 -0.00001 0.00018 0.00011 0.00018 0.00005 0.00022 0.00010 0.00014 -0.00001 0.00004 0.00008 0.00005 -0.00005 0.00023 0.00002 0.00006 0.00017 0.00016 -0.00001 0.00002 0.00006 0.00005 0.00013 0.00022 0.00009 0.00008 0.00005 0.00019 0.00006 0.00005 0.00001 0.00011 0.00003 0.00013 0.00005 0.00011 0.00005 0.00011 0.00005 0.00005 0.00078 0.00038 0.00004 0.00037 -0.00022 -0.00017 0.00005 -0.00012 0.00007 0.00004 -0.00002 -0.00002 0.00051 -0.00034 -0.00009 -0.00017 0.00018 0.00000 -0.00015 0.00018 -0.00002 0.00014 0.00020 -0.00034 0.00006 0.00015 -0.00022 -0.00006 0.00008 -0.00001 -0.00017 0.00033 -0.00015 -0.00007 -0.00027 0.00020 0.00019 -0.00018 0.00013 0.00006 0.00002 -0.00008 0.00020 -0.00020 0.00000 0.00016 -0.00053 0.00037 -0.00014 0.00036 -0.00022 0.00005 -0.00022 0.00017 0.00008 0.00030 -0.00037 -0.00006 -0.00020 0.00025 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00007 -0.00008 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00241 -0.00160 -0.00060 -0.00042 0.00046 0.00002 -0.00028 -0.00032 -0.00043 0.00001 0.00013 0.00015 0.00001 -0.00018 0.00024 0.00099 0.00141 -0.00004 -0.00008 -0.00016 -0.00020 0.00099 0.00021 0.00110 0.00033 0.00002 -0.00026 0.00007 -0.00021 0.00000 0.00016 -0.00005 0.00011 -0.00078 -0.00122 0.00006 -0.00037 -0.00018 -0.00040 0.00024 0.00002 -0.00006 0.00017 0.00023 0.00046 -0.00011 -0.00035 -0.00023 -0.00047 0.00170 0.00188 0.00182 0.00200 -0.00006 0.00014 -0.00018 0.00002 0.00014 0.00017 -0.00002 0.00001 -0.00006 0.00018 0.00035 0.00059 0.00026 -0.00046 -0.00020 -0.00092 0.00025 0.00030 -0.00001 0.00004 0.00016 0.00021 0.00004 0.00014 -0.00001 0.00009 0.00000 -0.00010 0.00005 -0.00005 0.00022 0.00035 0.00002 0.00015 -0.00023 -0.00008 -0.00025 -0.00011 -0.00009 -0.00023 0.00062 0.00048 -0.00001 0.00006 -0.00011 -0.00004 -0.00006 -0.00007 0.00003 0.00003 -0.00001 -0.00002 -0.00008 -0.00009 0.00005 0.00006 0.00005 0.00006 2.63556 2.72442 2.65060 2.81221 2.34668 2.44732 2.43213 2.61715 2.54172 2.80082 2.73283 2.72449 2.70744 2.70795 2.65253 2.70103 2.62637 2.06991 2.06519 2.67072 2.80401 2.68594 2.63699 2.07052 2.67170 2.68266 2.85309 2.09527 2.09554 2.06738 2.67759 2.67835 2.65869 2.06301 2.70926 2.06755 2.67409 2.06701 2.07129 2.06969 2.66976 2.07265 2.66891 2.07234 2.67264 2.07031 2.67340 2.07028 2.07078 2.07649 2.04719 2.05030 2.16713 2.03762 2.07814 2.14818 2.05559 2.07941 2.08995 2.04566 2.14753 2.08136 2.11797 2.07895 2.12179 2.03961 2.12177 2.10111 2.08425 2.09783 2.09438 2.05943 2.12935 2.04617 2.10484 2.13216 2.08476 2.08458 2.11384 2.01007 2.17849 2.09463 1.88166 1.90025 1.89641 1.94038 1.94275 1.90143 2.09156 2.10021 2.09141 2.10231 2.10155 2.07930 2.12404 1.92860 2.23023 2.07674 2.09028 2.11616 2.07692 2.11881 2.08743 2.08484 2.11483 2.08351 2.16022 2.02627 2.09670 2.11377 2.09053 2.07888 2.10370 2.08602 2.09344 2.10317 2.08588 2.09411 2.09405 2.09378 2.09535 2.09462 2.09353 2.09503 2.09153 2.09596 2.09570 1.24500 -2.00386 0.14091 -3.02594 3.12293 -0.01895 -3.13100 1.04524 -1.02342 0.02394 -3.12104 -0.00364 3.13844 -2.66799 0.47792 0.49857 -2.63871 3.10575 -0.02610 -0.03240 3.11893 -0.08012 -3.11687 3.05822 0.02147 0.00932 -3.13219 3.14058 -0.00094 0.00769 -3.13510 -3.12381 0.01659 0.12403 -3.02208 -3.12469 0.01239 3.10122 -0.03365 -0.03606 3.11225 0.02455 -3.12404 -3.11711 0.01748 3.13624 -0.00339 0.00094 -3.13869 -3.12933 -0.01493 0.00586 3.12027 0.00022 3.13673 -3.13477 0.00174 0.01079 -3.13847 -3.12958 0.00434 3.13965 -0.00390 -0.00168 3.13796 -3.14003 0.00270 0.00126 -3.13919 -1.62451 1.50859 0.45709 -2.69300 2.58039 -0.56970 3.13189 -0.00215 -0.00132 -3.13536 -3.13118 0.00134 0.00204 3.13455 -0.00063 3.13842 -3.13707 0.00199 -0.01369 3.12740 3.13543 -0.00666 -0.00010 -3.13917 3.14037 0.00130 0.00101 -3.14103 3.13502 -0.00702 -0.00245 3.13989 -3.13492 0.00742 -0.00139 3.13977 3.14064 -0.00137 0.00211 -3.13906 -3.14022 0.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000038 0.009298 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.949078e-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 1 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 19 19 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 10 20 16 17 20 7 7 8 24 11 9 10 12 15 11 13 13 31 32 18 20 21 22 33 18 23 19 34 35 36 26 27 25 37 24 38 25 39 40 41 28 42 29 43 30 44 30 45 46 1.3949 1.4415 1.4027 1.488 1.2419 1.295 1.2871 1.385 1.345 1.4821 1.4461 1.4417 1.4326 1.433 1.4035 1.4293 1.3897 1.0954 1.0928 1.4132 1.4838 1.4214 1.3953 1.0957 1.4138 1.4195 1.5097 1.1088 1.1089 1.094 1.4169 1.4173 1.4068 1.0917 1.4336 1.0941 1.415 1.0938 1.0961 1.0952 1.4127 1.0968 1.4123 1.0966 1.4142 1.0955 1.4146 1.0955 1.0958 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 10 16 8 4 4 5 6 6 9 8 8 12 1 1 8 7 7 10 9 9 13 11 11 12 18 18 20 9 9 22 2 2 18 2 2 2 19 19 34 14 14 16 17 17 26 1 1 3 14 14 25 15 15 24 16 16 25 6 6 22 21 21 23 19 19 28 19 19 29 26 26 30 27 27 30 28 28 29 1 2 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 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 29 29 29 30 30 30 20 17 24 5 11 11 9 10 10 12 15 15 8 11 11 10 13 13 13 31 31 12 32 32 20 21 21 22 33 33 18 23 23 19 34 35 34 35 35 16 36 36 26 27 27 3 14 14 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 28 42 42 29 43 43 30 44 44 30 45 45 29 46 46 118.9293 117.2736 117.4714 124.1463 116.7598 119.0786 123.0786 117.7837 119.1374 119.7431 117.2089 123.0455 119.2239 121.3702 119.1205 121.5798 116.8511 121.5687 120.3937 119.4084 120.1979 119.9913 117.9855 122.0219 117.2333 120.5895 122.1761 119.4518 119.4332 121.115 115.1784 124.7993 120.0223 107.8152 108.8915 108.6448 111.1644 111.3219 108.9365 119.8341 120.3321 119.8338 120.4417 120.4215 119.135 121.6888 110.5314 127.7611 118.9964 119.7434 121.2595 118.9959 121.4115 119.5911 119.4479 121.1541 119.3979 123.7746 116.108 120.1174 121.1098 119.7786 119.1114 120.533 119.5179 119.9477 120.502 119.508 119.988 119.9796 119.9647 120.0557 120.0138 119.9502 120.0359 119.8364 120.0902 120.0734 -DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 20 20 10 10 17 17 16 16 16 24 24 8 8 4 4 5 5 6 6 10 10 6 6 9 9 8 8 15 15 8 8 12 12 1 1 8 8 7 7 10 10 9 9 31 31 20 20 21 21 18 18 21 21 18 18 20 20 9 9 33 33 2 2 23 23 2 2 18 18 2 2 34 34 35 35 17 17 27 27 17 17 26 26 14 14 37 37 15 15 38 38 16 16 39 39 19 19 42 42 19 19 43 43 26 26 44 44 27 27 45 1 1 1 1 2 2 2 2 2 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 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 10 10 20 20 16 16 17 17 17 8 8 24 24 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 23 23 23 23 19 19 19 19 19 19 26 26 26 26 27 27 27 27 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 8 11 3 14 18 23 19 34 35 9 10 22 40 10 13 10 13 12 15 12 15 1 11 1 11 13 31 13 31 22 33 22 33 7 13 7 13 12 32 12 32 11 32 11 32 16 36 16 36 1 3 1 3 25 37 25 37 24 38 24 38 14 36 14 36 25 39 25 39 26 27 26 27 26 27 28 42 28 42 29 43 29 43 23 41 23 41 6 40 6 40 21 41 21 41 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 71.4709 -114.7211 8.1079 -173.3492 178.9044 -1.0868 -179.377 59.9065 -58.613 1.3712 -178.8297 -0.2169 179.8189 -152.854 27.3689 28.5094 -151.2677 177.9487 -1.4904 -1.8477 178.7131 -4.647 -178.5957 175.1603 1.2115 0.5329 -179.4465 179.9379 -0.0415 0.4407 -179.637 -178.9784 0.9439 7.1508 -173.0826 -179.0349 0.7317 177.6972 -1.9052 -2.08 178.3176 1.4103 -179.0037 -178.6104 0.9755 179.6996 -0.1741 0.0665 -179.8072 -179.3952 -0.9635 0.2316 178.6633 0.0156 179.7134 -179.5989 0.0989 0.6102 -179.8307 -179.3108 0.2483 179.8921 -0.2336 -0.1162 179.7581 -179.9255 0.1814 0.0837 -179.8095 -93.0915 86.4191 26.1898 -154.2995 147.8364 -32.6529 179.4421 -0.1314 -0.0748 -179.6483 -179.403 0.0822 0.114 179.5992 -0.0486 179.798 -179.7416 0.105 -0.7713 179.1916 179.6614 -0.3757 -0.0007 -179.8483 179.8943 0.0467 0.0581 -179.9713 179.6298 -0.3995 -0.1365 179.906 -179.6193 0.4232 -0.0793 179.897 179.9501 -0.0736 0.1183 -179.858 -179.9243 -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 = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.2564999999997 AuxInfo=1/0/N:30,28,29,25,22,26,27,21,15,23,12,13,24,18,17,19,9,14,16,11,8,10,20,6,7,3,4,5,2,1/E:(2,3)(6,7)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1,27.1,28.1/rA:46OOO1O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s1s8;s7s10;s9;s11s12;;s9;s2;s2;s14s16;s17;s1s3s14;s14;s15;s16;s6s22;s21s23;s19;s19;s26;s27;s28s29;s12;s13;s15;s17;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.926162 0.000000 2.331176 5.146992 0.000000 4.050204 7.935848 4.664331 0.000000 2.428421 6.025078 3.375126 2.199533 0.000000 2.731618 7.835087 3.565908 5.928240 4.961465 0.000000 2.798255 7.103165 3.634466 1.252960 1.252979 4.824899 0.000000 2.379798 7.979672 3.299074 4.737209 4.132641 1.346493 3.735070 0.000000 3.655811 9.227919 4.296512 4.932051 4.939431 2.409868 4.211292 1.410657 0.000000 1.369717 7.101199 2.680943 3.576283 2.740757 2.372904 2.452144 1.392123 2.403258 0.000000 2.388572 7.624637 3.314471 2.302558 2.302430 3.658317 1.422495 2.435057 2.788814 1.397130 0.000000 4.144936 9.637184 4.716415 4.093547 4.705229 3.683446 3.699464 2.442761 1.405321 2.775274 2.403570 0.000000 3.658325 8.910762 4.305839 2.702166 3.555086 4.168305 2.424737 2.822003 2.427312 2.413327 1.389385 1.391932 0.000000 2.370011 3.635642 2.384017 5.499071 3.451059 4.315592 4.356008 4.433947 5.756899 3.620247 4.443393 6.307427 5.754617 0.000000 4.791220 10.211502 5.287699 6.309906 6.309167 2.782516 5.612580 2.411561 1.401445 3.674682 4.190085 2.449863 3.717437 6.746859 0.000000 4.715707 1.361090 4.258849 7.155194 5.106255 6.616410 6.197744 6.810044 8.111973 5.960466 6.605240 8.597704 7.928813 2.389685 9.083451 0.000000 7.077989 1.426834 6.500919 9.159639 7.192086 8.946323 8.332904 9.185295 10.481132 8.324266 8.890135 10.937128 10.210072 4.766596 11.437496 2.378202 0.000000 3.592788 2.386870 2.884981 6.023470 4.059123 5.538921 5.032427 5.599327 6.844799 4.730991 5.345537 7.283273 6.628876 1.379891 7.852567 1.394801 3.670896 0.000000 8.295377 2.384280 7.458098 10.007437 8.193161 10.188812 9.293733 10.362236 11.601636 9.472473 9.929966 11.978966 11.204345 6.007539 12.575763 3.653565 1.500478 4.768191 0.000000 1.393330 4.854756 1.221814 4.541091 2.819754 3.307065 3.361786 3.149876 4.384259 2.317198 3.158333 4.880444 4.384942 1.484756 5.439076 3.746852 6.107581 2.467900 7.234793 0.000000 2.723541 4.150800 3.549634 6.215578 4.085615 4.389026 5.031030 4.744022 6.142388 4.070801 5.047901 6.830553 6.368628 1.380024 7.034519 2.789711 4.965223 2.415978 6.374521 2.467602 0.000000 4.977856 10.095522 5.460495 7.271490 6.895634 2.414400 6.409706 2.763838 2.417621 4.155829 5.019964 3.712280 4.844762 6.665927 1.387400 8.934499 11.241009 7.807487 12.429469 5.531966 6.791669 0.000000 4.915033 2.386657 5.018297 7.735015 5.566048 6.679594 6.704393 7.033153 8.409469 6.260526 7.043434 9.009051 8.404589 2.759325 9.318940 1.394854 2.708293 2.415894 4.195747 4.244081 2.415905 9.046754 0.000000 4.084216 8.951391 4.673791 7.053480 6.271906 1.352792 6.026583 2.316313 2.730349 3.598252 4.751353 4.135286 4.967224 5.539813 2.366429 7.755865 10.033076 6.717360 11.267402 4.576363 5.549719 1.380123 7.778576 0.000000 4.092315 3.658589 4.734381 7.317666 5.127356 5.688553 6.196613 6.126095 7.528656 5.451214 6.366741 8.217665 7.712521 2.389748 8.386255 2.416076 4.103007 2.789743 5.590047 3.746625 1.394744 8.061855 1.394963 6.769667 0.000000 9.061859 3.213602 7.974225 10.944758 9.163376 10.705088 10.200922 10.966430 12.183235 10.194035 10.722853 12.630377 11.951342 6.733063 13.064126 4.462387 2.500235 5.479490 1.390435 7.896673 7.151151 12.839360 5.041192 11.684655 6.405326 0.000000 8.866909 3.213269 8.115322 10.067899 8.388127 10.990089 9.495784 11.024596 12.223465 10.011434 10.301843 12.462609 11.563776 6.712134 13.291111 4.447266 2.500095 5.466294 1.390363 7.878232 7.122563 13.262389 5.015227 12.142678 6.374188 2.415918 0.000000 10.270262 4.436202 9.053890 11.868421 10.210238 11.944201 11.214621 12.149640 13.319112 11.352464 11.795628 13.699894 12.984366 7.982788 14.214305 5.746714 3.781997 6.677943 2.408290 9.072018 8.482680 14.034424 6.396853 12.920363 7.770917 1.394814 2.789783 0.000000 10.098755 4.436020 9.178470 11.065052 9.520685 12.200387 10.577340 12.202255 13.356004 11.188867 11.414326 13.545450 12.628609 7.965232 14.423286 5.735063 3.781972 6.667192 2.408252 9.056050 8.458700 14.422537 6.376515 13.336112 7.745385 2.789629 1.394977 2.415946 0.000000 10.743012 4.935140 9.607339 11.924037 10.372402 12.640796 11.387626 12.725180 13.869920 11.811635 12.115704 14.130227 13.301016 8.531156 14.856871 6.286022 4.281346 7.197807 2.780868 9.598384 9.064313 14.783295 6.967316 13.696598 8.358783 2.415939 2.416094 1.394892 1.394843 0.000000 5.232620 10.662435 5.687523 4.736903 5.658747 4.575108 4.565345 3.431401 2.171051 3.862998 3.384108 1.087763 2.142431 7.378379 2.704905 9.651736 11.980044 8.321805 12.989588 5.937264 7.915893 4.085766 10.090210 4.796518 9.303973 13.619723 13.455045 14.659388 14.506585 15.078775 0.000000 4.559575 9.501444 5.091076 2.431569 3.931398 5.254515 2.685721 3.908074 3.397197 3.414667 2.175492 2.129633 1.086606 6.547673 4.577190 8.600054 10.808116 7.310218 11.726872 5.223422 7.218283 5.798071 9.140810 6.021250 8.522024 12.510325 11.978026 13.480428 12.988005 13.704431 2.428800 0.000000 5.769243 11.195467 6.179830 6.783112 7.076819 3.870004 6.249388 3.408887 2.168833 4.566582 4.847180 2.705663 4.091224 7.765543 1.087551 10.096228 12.448425 8.835140 13.553841 6.414354 8.096357 2.138841 10.373819 3.354185 9.456400 14.031624 14.242439 15.151667 15.347186 15.776502 2.504452 4.762554 0.000000 7.310394 2.086235 6.759993 9.797597 7.756864 8.913174 8.879324 9.309907 10.641003 8.580888 9.294829 11.226587 10.613463 4.961877 11.495522 2.697452 1.098250 4.013783 2.124284 6.346782 4.984675 11.167131 2.688315 9.907991 4.001678 2.614803 3.339820 3.983671 4.493058 4.748200 12.278979 11.293574 12.530639 0.000000 7.137266 2.087966 6.887770 9.078636 7.082426 9.172762 8.284576 9.366609 10.680819 8.425937 8.940418 11.092146 10.295569 4.946849 11.692467 2.684365 1.098144 4.005263 2.118977 6.335267 4.961471 11.533552 2.659835 10.314097 3.972510 3.335912 2.607248 4.487786 3.976214 4.741475 12.148920 10.862351 12.711247 1.789765 0.000000 3.957848 2.623624 2.661648 5.813596 4.108970 5.857931 4.947432 5.764857 6.879360 4.877839 5.308454 7.190519 6.493703 2.155973 7.912628 2.150677 4.041293 1.086469 4.854846 2.690559 3.402867 7.981877 3.398138 7.011230 3.876193 5.467230 5.461412 6.525431 6.520608 6.992503 8.174405 7.088271 8.829992 4.507665 4.505706 0.000000 2.450449 5.236333 3.850894 6.190967 4.182492 3.748505 4.972420 4.197662 5.592391 3.689670 4.787159 6.371612 6.036779 2.166951 6.410098 3.875277 6.015195 3.409493 7.443182 2.708988 1.085884 6.114757 3.389895 4.867398 2.138177 8.210365 8.183136 9.551778 9.528494 10.145353 7.442936 6.944362 7.476567 5.980283 5.959953 4.313981 0.000000 6.029316 10.987389 6.428166 8.314844 7.979159 3.388994 7.481539 3.847023 3.407707 5.239118 6.083392 4.603007 5.821759 7.622128 2.157689 9.837411 12.105408 8.745709 13.291605 6.538649 7.699182 1.083621 9.915261 2.152310 8.919790 13.637699 14.175122 14.830943 15.326679 15.633863 4.799469 6.724566 2.477138 11.969680 12.429595 8.923591 7.003567 0.000000 5.950967 2.697714 6.092712 8.700017 6.530093 7.654494 7.701235 8.063695 9.450670 7.307471 8.086416 10.066981 9.455640 3.841734 10.334499 2.194833 2.412988 3.424254 3.884854 5.326265 3.369184 10.008850 1.084399 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1.096053 6.962778 9.854553 10.776571 10.858894 11.702584 11.742917 5.978342 7.173144 4.356410 8.757651 9.594581 5.921520 5.903788 2.523879 8.333751 0.000000 4.797181 4.662606 5.845524 7.548259 5.979049 6.551087 6.698869 6.926541 8.305548 6.140087 6.941823 8.893868 8.297794 3.432359 9.209765 3.436398 4.961464 3.917722 6.470191 4.708006 2.170040 8.915516 2.170152 7.624560 1.095230 7.295139 7.286053 8.689954 8.681758 9.307889 9.965855 8.966850 10.255882 4.702046 4.693161 5.011692 2.517284 9.769782 2.484717 7.604870 0.000000 8.984341 3.407514 7.940378 12.648798 10.499378 9.370970 11.435265 10.332112 11.674626 10.128616 11.287606 12.693690 12.525203 6.689822 12.055990 4.499996 2.744228 5.463827 2.177570 7.789510 7.089410 11.217253 5.060297 9.856911 6.367465 1.096779 3.437223 2.178459 3.920754 3.441603 13.705774 13.407851 13.105802 2.464423 3.729421 5.477554 8.132046 11.672459 4.760914 9.265093 6.992976 0.000000 8.789821 3.300099 7.688834 11.393650 9.133229 10.225750 10.340166 10.687964 12.014198 9.971349 10.713633 12.622410 12.040019 6.527686 12.808499 4.392404 2.743931 5.291411 2.177655 7.584442 6.979177 12.401155 5.023682 11.123952 6.314271 3.436939 1.096612 3.921290 2.178340 3.442043 13.658348 12.659129 13.828581 3.761166 2.516678 5.259613 8.019078 13.132674 4.792375 10.937428 6.975785 4.342142 0.000000 11.052742 5.345146 9.663063 14.602262 12.390099 11.314203 13.370791 12.260720 13.526813 12.106859 13.225515 14.539675 14.409177 8.797110 13.833476 6.643876 4.716734 7.458269 3.447862 9.744672 9.377552 12.974886 7.382084 11.699693 8.733991 2.177613 3.920230 1.095537 3.441481 2.179965 15.508087 15.273800 14.833628 4.775523 5.537879 7.204976 10.444586 13.347441 7.085485 11.084157 9.405976 2.507432 5.016823 0.000000 10.894287 5.276595 9.456290 13.527402 11.253534 12.031838 12.445169 12.561641 13.820492 11.974648 12.737726 14.476559 13.988112 8.673617 14.493979 6.570811 4.716191 7.332011 3.447465 9.580548 9.293863 14.011520 7.356621 12.785959 8.694849 3.919507 2.177031 3.441267 1.095520 2.180101 15.465268 14.619260 15.475867 5.557566 4.804259 7.039634 10.356245 14.642329 7.106463 12.516742 9.392909 5.016269 2.507310 4.347813 0.000000 11.884450 6.060606 10.326156 14.994415 12.720259 12.513348 13.817929 13.264509 14.506410 12.925779 13.872112 15.353591 15.070679 9.628314 14.961226 7.460779 5.444693 8.224368 3.935017 10.516282 10.299745 14.272392 8.295956 13.043920 9.689990 3.441404 3.441475 2.180539 2.180722 1.095784 16.318045 15.823258 15.938007 5.938127 5.941157 7.857542 11.390759 14.742355 8.011936 12.584490 10.403332 4.347335 4.347463 2.512318 2.512108 0.000000 0.3101406 0.0560245 0.0515587 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= 308 308 308 308 308 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 16170 LenP2D= 49134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.27D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 309 309 309 309 309 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1369.24597256424 -1369.36317935653 -0.117206792287 -1367.86121153182 1.501967824716 -1369.63122594089 -1.770014409073 -1369.57933866476 0.051887276125 -1369.50166293000 0.077675734765 -1369.79272129954 -0.291058369540 -1369.79805711968 -0.005335820141 -1369.80001736109 -0.001960241408 -1369.80018098546 -0.000163624370 -1369.80021712933 -0.000036143870 -1369.80024872783 -0.000031598501 -1369.80025700857 -0.000008280745 -1369.80038122308 -0.000124214503 -1369.80038007550 0.000001147572 -1369.80038115973 -0.000001084225 -1369.80038113998 0.000000019747 -1369.80038232713 -0.000001187146 -1369.80038239602 -0.000000068894 -1369.80038239728 -0.000000001257 -1369.80038239740 -0.000000000122 -1369.80038239745 -0.000000000050 -1369.80038240 22 1.365721880721e+03 -8.401771463717e+03 3.064231128240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673095. IVT= 353962 IEndB= 353962 NGot= 4160749568 MDV= 2632539326 LenX= 2632539326 LenY= 2632428661 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29127780e+00 -1.67635495e+00 -1.33463807e-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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000704875 -0.017777722 -0.006954340 -0.000746764 0.019091587 0.029755942 0.016162356 0.012250807 0.035577362 0.019082992 0.050293173 0.007796049 -0.046029982 -0.006068982 -0.019548192 -0.010506331 -0.033149528 -0.004351024 -0.001945901 -0.003681301 0.000024983 0.011003184 -0.002758674 0.003768332 0.016024409 0.008102356 0.006371256 -0.008352137 0.022869703 -0.010049983 0.005333482 -0.022998778 0.001841731 -0.001283297 0.019870792 -0.000426704 0.033991497 0.005727169 0.014283376 0.029902627 0.009938233 0.007562324 0.019000320 -0.010930480 0.008524600 0.001264597 -0.006795721 -0.009899521 -0.024780923 -0.002480243 -0.005024367 -0.015285259 0.009214087 0.017132364 0.018408174 -0.006737734 -0.008919613 -0.040512490 -0.015965346 -0.021428459 0.003730333 -0.016923673 -0.028182052 0.026403341 0.008072771 0.011989701 0.002625562 -0.012961697 -0.020545675 -0.038927751 -0.006941381 -0.017369013 0.003810470 -0.003319450 -0.003531005 -0.003378747 -0.008936143 0.008086703 -0.003106774 0.011222573 -0.005010570 -0.004765382 -0.007353074 0.009280519 -0.004364434 0.011523443 -0.003153904 -0.010230691 0.004230121 0.006295857 0.004640581 -0.000179556 0.002325954 -0.005437046 0.005368178 -0.002461996 0.004155281 0.004511158 0.001884323 0.002951363 -0.007660324 -0.002339908 0.003360555 0.000865348 -0.007925654 0.000730609 0.002283678 0.004318304 0.006371188 0.002087172 0.001529847 0.003700407 -0.005288263 0.001648307 -0.007032975 0.000942191 0.001203915 -0.002272192 -0.007303612 -0.000969396 -0.000381697 -0.003382743 -0.004912239 0.004129812 -0.005533621 0.000222897 0.004249244 0.002307907 -0.004915257 -0.002836969 -0.003606724 0.004725561 -0.002666699 0.005767216 -0.001454981 -0.005483069 0.002195104 0.003223646 0.050293173 0.013588162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1369.84148724007 -1369.84303439271 -0.001547152639 -1369.84296819094 0.000066201769 -1369.84304057696 -0.000072386020 -1369.84304440549 -0.000003828528 -1369.84311613149 -0.000071725998 -1369.84311225349 0.000003878002 -1369.84311695416 -0.000004700672 -1369.84311651308 0.000000441078 -1369.84311708271 -0.000000569632 -1369.84311714506 -0.000000062351 -1369.84311714627 -0.000000001205 -1369.84311714640 -0.000000000138 -1369.84311714643 -0.000000000023 -1369.84311715 14 1.363410076289e+03 -8.277134267446e+03 3.003449775858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673095. IVT= 353962 IEndB= 353962 NGot= 4160749568 MDV= 2632539326 LenX= 2632539326 LenY= 2632428661 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= 55278 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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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13231 0.85933 0.94089 0.91704 0.96618 1.29214 1.18485 0.16547 0.45985 0.38635 1.13238 0.85927 0.94942 0.90983 0.95516 1.29170 1.16848 0.15519 0.45285 0.38514 1.13253 0.85911 0.97837 0.85857 1.29650 1.02463 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0.84280 0.92113 0.83961 0.11105 0.08270 0.16660 1.17442 0.81415 0.75624 0.51808 0.84562 0.92643 0.83138 0.13040 0.12074 0.10894 1.17443 0.81416 0.75714 0.53119 0.85421 0.90235 0.84166 0.18672 -0.01630 0.18431 0.51289 0.23916 0.50647 0.21054 0.51385 0.23088 0.51396 0.27356 0.51340 0.27209 0.50595 0.20535 0.51184 0.21706 0.51254 0.25039 0.51678 0.22706 0.51532 0.23206 0.51539 0.25586 0.51568 0.25092 0.51534 0.24835 0.51579 0.25545 0.51569 0.25486 0.51563 0.25325 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 O O O 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 H H H H H H H H H H H H H H H H -0.304404 -0.259440 -0.193285 -0.203594 -0.171358 0.010135 0.016861 -0.127443 0.495014 0.267464 0.237330 -0.428365 -0.375541 0.276584 -0.321215 0.363719 -0.461755 -0.481800 0.478321 0.178400 -0.345752 -0.166051 -0.347645 -0.370457 -0.213852 -0.394561 -0.380988 -0.226695 -0.226387 -0.229891 0.247950 0.282987 0.255275 0.212482 0.214503 0.288700 0.271098 0.237074 0.256159 0.252627 0.228742 0.233403 0.236312 0.228761 0.229451 0.231127 0.00000 1.73994948e-01 -2.03458503e+00 6.51326356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4423 -5.1714 1.6555 5.4479 -111.5444 -172.4690 -166.3469 -12.0068 21.2926 2.9838 38.5757 -22.3489 -16.2268 -12.0068 21.2926 2.9838 104.8812 -75.5946 29.7756 -43.1846 -43.5382 186.2993 -32.5165 -61.1123 76.3578 5.9179 -19566.5992 -2353.1237 -2225.7638 -997.9923 339.2757 -915.5823 523.5874 384.5553 539.0485 -3896.9062 -3859.3515 -798.9484 100.6360 276.4193 -383.1594 0 -1369.8431171 6.745E-9 6.034E-5 28.6800666,-16.6158363,-12.0642304,-8.9267449,15.8304958,2.2183775 C01 [X(C23H16N2O5)] 0.1739949 -2.034585 0.6513264 @ 0.000206234 0.000099890 0.000035590 0.000142663 0.000006985 0.000020093 0.000027955 -0.000061285 -0.000061456 0.000120343 0.000080045 0.000002890 0.000044441 -0.000028481 0.000098796 -0.000022662 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AuxInfo=1/0/N:30,28,29,25,22,26,27,21,15,23,12,13,24,18,17,19,9,14,16,11,8,10,20,6,7,3,4,5,2,1/E:(2,3)(6,7)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1,27.1,28.1/rA:46OOO1O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s1s8;s7s10;s9;s11s12;;s9;s2;s2;s14s16;s17;s1s3s14;s14;s15;s16;s6s22;s21s23;s19;s19;s26;s27;s28s29;s12;s13;s15;s17;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000034413 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.2564999999997 0 1 AuxInfo=1/0/N:30,28,29,25,22,26,27,21,15,23,12,13,24,18,17,19,9,14,16,11,8,10,20,6,7,3,4,5,2,1/E:(2,3)(6,7)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1,27.1,28.1/rA:46OOO1O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s1s8;s7s10;s9;s11s12;;s9;s2;s2;s14s16;s17;s1s3s14;s14;s15;s16;s6s22;s21s23;s19;s19;s26;s27;s28s29;s12;s13;s15;s17;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19049.inp" -scrdir="/scratch/" chk=000034413-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 000034413 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 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 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 (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| 0.000245 0.000067 0.081832 0.025348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.586053e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2540.4312461353 332 784 332 104 104 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 46 46 46 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 0 384.2564999999997 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2.420350 2.519018 1.441681 2.489913 0.000000 2.440113 8.267356 3.726710 2.366860 2.389049 3.699091 1.482135 2.453122 2.829168 1.403545 0.000000 4.250404 9.979379 5.050089 4.151113 4.780047 3.776649 3.765784 2.489778 1.432616 2.859082 2.441306 0.000000 3.750158 9.582859 4.788734 2.773523 3.603770 4.237707 2.480553 2.853733 2.449159 2.472478 1.429267 1.389741 0.000000 2.404160 3.686517 2.449627 6.024460 4.045325 4.090385 4.818004 4.427073 5.845170 3.707234 4.722940 6.527256 6.067946 0.000000 4.903971 9.870059 5.258957 6.411776 6.481919 2.859605 5.741877 2.457508 1.432958 3.778429 4.261033 2.518858 3.777466 6.754927 0.000000 4.849925 1.402684 4.316644 8.231112 6.097690 6.168522 7.069800 6.746060 8.165940 6.139049 7.129961 8.924783 8.481330 2.446214 8.935432 0.000000 7.317831 1.487997 6.563847 10.563139 8.376725 8.460020 9.434580 9.144159 10.552625 8.594297 9.570656 11.351774 10.920113 4.913831 11.232760 2.468709 0.000000 3.707138 2.377735 2.904084 7.200590 5.071373 4.990716 5.974530 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5.557567 4.804259 7.039635 10.356245 14.642330 7.106464 12.516742 9.392910 5.016269 2.507311 4.347813 0.000000 11.884450 6.060605 10.326155 14.994414 12.720259 12.513347 13.817929 13.264509 14.506409 12.925778 13.872111 15.353591 15.070679 9.628314 14.961225 7.460779 5.444693 8.224368 3.935017 10.516282 10.299746 14.272391 8.295955 13.043919 9.689989 3.441405 3.441475 2.180539 2.180722 1.095783 16.318044 15.823257 15.938006 5.938128 5.941156 7.857541 11.390759 14.742355 8.011936 12.584490 10.403333 4.347335 4.347463 2.512319 2.512107 0.000000 C23H16N2O5 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 0 384.2564999999997 AuxInfo=1/0/N:30,28,29,25,22,26,27,21,15,23,12,13,24,18,17,19,9,14,16,11,8,10,20,6,7,3,4,5,2,1/E:(2,3)(6,7)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1,27.1,28.1/rA:46OOO1O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s1s8;s7s10;s9;s11s12;;s9;s2;s2;s14s16;s17;s1s3s14;s14;s15;s16;s6s22;s21s23;s19;s19;s26;s27;s28s29;s12;s13;s15;s17;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3101406 0.0560245 0.0515587 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= 22578 NPrTT= 118048 LenC2= 16170 LenP2D= 49134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.27D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 309 309 309 309 309 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1369.29897820127 -1368.73798474150 0.560993459769 -1367.41565201606 1.322332725441 -1369.58719048769 -2.171538471622 -1369.67540203331 -0.088211545621 -1369.68307511829 -0.007673084987 -1369.82511184769 -0.142036729393 -1369.84106177998 -0.015949932294 -1369.84235526973 -0.001293489750 -1369.84282886533 -0.000473595598 -1369.84288736459 -0.000058499263 -1369.84289472221 -0.000007357615 -1369.84306508618 -0.000170363975 -1369.84305311329 0.000011972896 -1369.84306655486 -0.000013441578 -1369.84306757437 -0.000001019504 -1369.84306796510 -0.000000390730 -1369.84306807380 -0.000000108706 -1369.84306810006 -0.000000026259 -1369.84306810047 -0.000000000404 -1369.84306810056 -0.000000000094 -1369.84306810057 -0.000000000011 -1369.84306810 22 1.363410306586e+03 -8.277134610880e+03 3.003449990058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673639. IVT= 354506 IEndB= 354506 NGot= 4160749568 MDV= 2632538782 LenX= 2632538782 LenY= 2632428117 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= 55278 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546333094. 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 8.75D+02 1.37D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.25D+03 1.24D+01. 138 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 3.17D+00 1.43D-01. 138 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 3.42D-03 4.22D-03. 121 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 9.20D-07 8.26D-05. 28 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 5.79D-11 4.96D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 7.90D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 704 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.679 -9.589 304.678 -2.674 8.066 197.204 710.045 -58.796 653.483 -11.240 12.363 411.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4629.500S Tue May 2 04:14:43 2017 -18.82092 -18.80210 -18.80010 -18.79494 -18.76762 -14.21318 -14.02252 -10.03885 -10.00774 -9.98610 -9.97382 -9.97258 -9.96395 -9.96084 -9.95589 -9.94833 -9.94489 -9.94158 -9.94108 -9.93144 -9.92315 -9.91907 -9.91726 -9.91406 -9.91400 -9.91344 -9.91319 -9.91315 -9.91290 -9.91083 -1.11078 -1.02398 -0.96987 -0.95570 -0.95123 -0.89168 -0.81777 -0.79125 -0.78320 -0.76774 -0.73747 -0.72030 -0.71290 -0.69892 -0.68141 -0.67856 -0.66260 -0.62874 -0.62084 -0.60574 -0.58002 -0.56810 -0.55408 -0.55091 -0.54083 -0.52742 -0.50831 -0.49718 -0.49501 -0.47397 -0.46865 -0.46656 -0.45865 -0.44565 -0.44187 -0.44018 -0.43516 -0.43059 -0.42793 -0.41574 -0.41006 -0.40408 -0.39509 -0.39245 -0.38885 -0.38668 -0.37977 -0.37781 -0.37583 -0.37385 -0.35430 -0.35188 -0.33954 -0.33710 -0.33403 -0.32910 -0.32524 -0.31294 -0.30666 -0.29968 -0.28521 -0.28273 -0.27809 -0.26673 -0.26431 -0.25240 -0.24514 -0.23889 -0.23600 -0.23290 -0.23229 -0.22852 -0.22543 -0.20117 -0.13975 -0.10542 -0.08882 -0.07065 -0.05299 -0.04547 -0.04469 -0.03732 0.00628 0.01458 0.03308 0.05311 0.07630 0.08214 0.08407 0.09132 0.09888 0.09992 0.10189 0.10788 0.11117 0.11266 0.11578 0.12586 0.13184 0.13361 0.14411 0.14616 0.14666 0.15150 0.15356 0.15680 0.16022 0.16192 0.16964 0.17466 0.17842 0.19283 0.19969 0.20117 0.20951 0.21383 0.21979 0.22740 0.22803 0.23116 0.23403 0.24145 0.25148 0.25588 0.25617 0.26459 0.26671 0.26994 0.27415 0.27813 0.28959 0.29308 0.29478 0.29864 0.30408 0.30735 0.30989 0.31434 0.31822 0.32316 0.32459 0.32699 0.33520 0.33679 0.33861 0.34177 0.34290 0.34765 0.35121 0.35386 0.35997 0.36214 0.36524 0.36599 0.36629 0.37291 0.37592 0.38296 0.38643 0.39028 0.39602 0.39978 0.40121 0.40689 0.40897 0.41065 0.41315 0.41907 0.42049 0.42629 0.42891 0.43719 0.44543 0.45763 0.46088 0.46990 0.47433 0.48482 0.48715 0.49107 0.49477 0.50323 0.50946 0.51748 0.52717 0.53646 0.54247 0.54635 0.56498 0.57405 0.58195 0.59468 0.60134 0.60268 0.60366 0.61053 0.61612 0.62014 0.62336 0.62670 0.64202 0.64727 0.65774 0.66322 0.66954 0.68207 0.68859 0.70686 0.71848 0.72599 0.73686 0.74646 0.75044 0.77767 0.78559 0.79167 0.81501 0.82567 0.82686 0.83508 0.85452 0.86514 0.86850 0.88245 0.88597 0.90254 0.90913 0.91823 0.92321 0.92868 0.93085 0.95069 0.95572 0.97286 0.97723 0.98036 0.98258 0.99622 1.00960 1.02527 1.02805 1.04477 1.06399 1.07620 1.09224 1.09943 1.10219 1.11705 1.14176 1.15759 1.17264 1.17286 1.18090 1.20367 1.22180 1.24648 1.26828 1.29545 1.31074 1.32492 1.33901 1.36923 1.39787 1.40402 1.47343 1.48936 1.49845 1.56684 1.69646 1.72554 1.79856 1.82371 22.23693 22.29357 22.32518 22.43285 22.48145 22.51312 22.52116 22.54046 22.54372 22.54608 22.58528 22.59640 22.60203 22.63245 22.65410 22.65846 22.66084 22.69445 22.70102 22.71227 22.75393 22.77192 22.77353 31.33485 31.53147 41.45140 41.52739 41.55113 41.56068 41.57481 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 O O O 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 H H H H H H H H H H H H H H H H -0.304483 -0.259335 -0.193407 -0.203587 -0.171393 0.009974 0.016857 -0.126890 0.494687 0.267325 0.237401 -0.428319 -0.375563 0.276581 -0.321214 0.363389 -0.461767 -0.481854 0.478302 0.178565 -0.345580 -0.166090 -0.347480 -0.370410 -0.213805 -0.394579 -0.380893 -0.226690 -0.226447 -0.229892 0.247944 0.282999 0.255274 0.212483 0.214539 0.288717 0.270991 0.237054 0.256167 0.252622 0.228744 0.233411 0.236307 0.228754 0.229471 0.231121 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 29 30 O O O 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 -0.304483 -0.259335 -0.193407 -0.203587 -0.171393 0.009974 0.016857 -0.126890 0.494687 0.267325 0.237401 -0.180376 -0.092564 0.276581 -0.065941 0.363389 -0.034744 -0.193137 0.478302 0.178565 -0.074588 0.070964 -0.091313 -0.117788 0.014938 -0.161168 -0.144586 0.002063 0.003024 0.001229 0.00000 -1.04064710e-02 1.90364981e+00 9.84873376e-01 4.02678727e+02 -9.58929966e+00 3.04678090e+02 -2.67352159e+00 8.06565005e+00 1.97203566e+02 -13.2544 -7.4985 -2.2488 -0.0012 -0.0007 -0.0006 1.2511 8.9660 18.6450 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.0860 8.9342 18.6250 27.9220 38.7356 48.9303 54.7768 61.4809 74.5268 84.8533 110.9420 132.7609 161.4258 170.7019 196.0606 209.8277 227.1187 229.9725 265.1216 286.5445 307.2310 325.5467 340.6760 398.7899 401.8855 402.8753 424.6235 429.6419 455.6528 472.9751 501.9038 518.1702 527.1047 528.2264 539.1479 557.9193 589.2507 604.6144 617.1899 623.4726 635.3810 666.5168 675.2853 701.0250 701.5462 709.4672 715.3636 746.0493 749.0470 763.7999 791.1026 799.0216 809.6402 822.4300 845.6034 852.3648 855.4654 870.7510 897.7995 906.2621 920.3203 926.5588 939.2987 947.4726 974.7728 975.4460 976.0130 982.0568 983.2878 991.0930 995.4907 997.9687 1026.2805 1027.3032 1033.2516 1061.0202 1090.1529 1099.0801 1139.0703 1149.2505 1152.8390 1173.4263 1187.3757 1188.4143 1197.5653 1198.5890 1209.4318 1223.6277 1229.8446 1239.6831 1255.0129 1291.7766 1326.9899 1330.0215 1356.0186 1358.7892 1378.1733 1388.0346 1397.4173 1403.0010 1424.5068 1438.8069 1441.6169 1445.8422 1469.0569 1478.8180 1487.5614 1490.7445 1556.9473 1583.0822 1593.6655 1598.0761 1613.0203 1617.1787 1618.3932 1672.7647 2960.0635 3020.9004 3122.5388 3125.5136 3133.3453 3137.1309 3140.3037 3141.7428 3144.6683 3150.1969 3166.0145 3166.7264 3171.9191 3172.3072 3185.7988 3194.1640 3.7786 6.4683 6.3126 6.4118 5.5433 9.1288 7.0534 6.6922 7.2947 5.6931 7.4238 6.2457 5.8014 5.4473 6.0207 6.5299 6.6230 4.6797 5.8347 6.0453 9.1175 9.9940 2.3556 6.2400 2.8035 6.8252 4.2164 3.5974 5.7224 4.3671 4.2940 6.5889 5.3888 5.3970 5.6976 4.4626 6.8829 7.3412 6.3442 5.5849 5.7317 7.2446 2.9794 3.5284 2.5860 3.9919 3.5663 4.7070 4.1562 3.1461 1.3017 1.6011 5.1899 6.2890 3.7202 1.2478 1.6947 5.3437 1.4264 7.4974 2.3850 1.5075 2.9560 1.4141 1.3435 1.5362 1.3942 5.5330 1.4083 5.7370 1.3963 1.3483 2.6489 2.3620 2.5303 4.4240 1.5049 1.6669 1.8389 1.6887 1.7061 1.0537 1.1357 1.1899 1.1020 2.1428 4.0730 2.6175 2.4178 2.7375 3.5379 1.3541 1.2693 4.6695 1.4264 4.2144 2.9675 8.3902 6.4252 2.4906 4.5188 3.0882 2.1898 3.2926 2.3935 1.1528 2.4016 4.0177 9.2044 6.2812 6.0005 6.1421 7.5485 6.4413 6.4644 12.7674 1.0557 1.1076 1.0862 1.0877 1.0887 1.0920 1.0918 1.0877 1.0903 1.0963 1.1016 1.0942 1.0923 1.0993 1.0951 1.0956 0.0004 0.0003 0.0013 0.0029 0.0049 0.0129 0.0125 0.0149 0.0239 0.0242 0.0538 0.0649 0.0891 0.0935 0.1364 0.1694 0.2013 0.1458 0.2416 0.2924 0.5071 0.6240 0.1611 0.5847 0.2668 0.6527 0.4479 0.3912 0.7000 0.5756 0.6373 1.0423 0.8821 0.8872 0.9758 0.8184 1.4081 1.5812 1.4238 1.2791 1.3633 1.8962 0.8005 1.0216 0.7499 1.1838 1.0753 1.5436 1.3739 1.0814 0.4800 0.6023 2.0044 2.5063 1.5673 0.5341 0.7307 2.3872 0.6774 3.6280 1.1902 0.7625 1.5366 0.7479 0.7521 0.8612 0.7825 3.1440 0.8023 3.3202 0.8153 0.7911 1.6438 1.4687 1.5916 2.9344 1.0537 1.1864 1.4058 1.3141 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