Gaussian 09 GINC-KIMIK2032 CBGUSER 000229637 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.1599609999998 0 1 AuxInfo=1/0/N:16,17,18,19,22,23,20,21,8,7,15,11,12,13,10,14,9,6,5,4,2,3,1/E:(1,2,3,4)(12,13)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1,23.4/rA:47P4OOO1O1NCCC3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s9;s2;s3;s10;s6s13;s6s10;s11;s11;s12;s12;s13;s14;s20;s21s22;s7;s7;s8;s8;s11;s12;s15;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17583.inp" -scrdir="/scratch/" chk=000229637.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000229637 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 2 3 4 7 11 12 9 14 15 31 8 24 25 9 26 27 10 13 15 16 17 28 18 19 29 14 20 21 30 32 33 34 35 36 37 38 39 40 41 42 43 22 44 23 45 23 46 47 1.6529 1.6532 1.4873 1.8525 1.4662 1.4662 1.215 1.4137 1.3971 1.002 1.5192 1.1126 1.1125 1.5231 1.115 1.1152 1.4681 1.4456 1.3941 1.5237 1.5234 1.1185 1.5234 1.5237 1.1186 1.4323 1.408 1.4077 1.0793 1.0943 1.1044 1.0978 1.0946 1.0973 1.0983 1.0946 1.0973 1.0983 1.0943 1.1044 1.0977 1.3838 1.0934 1.3848 1.0843 1.4202 1.0891 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 A86 2 2 2 3 3 4 1 1 14 14 15 1 1 1 8 8 24 7 7 7 9 9 26 5 5 8 9 9 13 2 2 2 16 16 17 3 3 3 18 18 19 10 10 14 6 6 13 6 6 10 11 11 11 32 32 33 11 11 11 35 35 36 12 12 12 38 38 39 12 12 12 41 41 42 13 13 22 14 14 23 20 20 23 21 21 22 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 7 4 7 7 11 12 15 31 31 8 24 25 24 25 25 9 26 27 26 27 27 8 10 10 13 15 15 16 17 28 17 28 28 18 19 29 19 29 29 14 20 20 13 21 21 10 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 23 45 45 23 46 46 22 47 47 102.964 113.7611 101.96 113.6844 102.0829 120.2197 116.7185 116.7374 108.6199 125.3585 126.0216 108.9061 110.7556 110.755 111.0634 111.0698 104.2517 111.1835 111.0219 111.0526 108.7582 108.7076 105.9402 121.8639 122.3232 115.8129 124.1725 128.5657 107.2618 105.5324 104.2189 111.0148 113.3706 111.4028 110.9378 104.3608 105.3646 111.0422 113.392 110.9492 111.3716 107.1912 133.4456 119.3632 107.3281 130.5864 122.0855 109.599 121.5925 128.8085 111.6498 111.3345 110.9615 108.0765 108.0391 106.5691 111.7552 111.2237 110.9443 107.9125 108.0241 106.7735 111.7502 111.2612 110.9401 107.881 108.004 106.7958 111.6586 111.2536 110.9857 108.1071 108.0525 106.5756 118.4088 119.0035 122.5877 116.9528 121.21 121.8372 121.5179 119.9572 118.5249 121.6718 119.8113 118.517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 15 15 31 31 14 14 31 31 1 1 1 24 24 24 25 25 25 7 7 26 26 27 27 5 5 8 8 9 9 15 15 9 9 13 13 2 2 2 17 17 17 28 28 28 2 2 2 16 16 16 28 28 28 3 3 3 19 19 19 29 29 29 3 3 3 18 18 18 29 29 29 10 10 20 20 10 10 14 14 6 6 13 13 13 13 44 44 14 14 45 45 20 20 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 12 12 12 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 11 11 12 12 12 8 24 25 8 24 25 8 24 25 16 17 28 18 19 29 13 21 13 21 10 30 10 30 9 26 27 9 26 27 9 26 27 5 10 5 10 5 10 13 15 13 15 14 20 14 20 6 30 6 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 6 21 6 21 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -104.8878 18.5979 149.5471 106.4794 -17.0572 -148.0498 53.602 176.0179 -68.8214 -52.6496 69.7662 -175.0731 -179.5265 -57.1106 58.0501 114.3609 -125.9595 -6.4704 124.2668 -116.0392 4.667 -0.0018 179.999 179.9984 -0.0009 0.0006 179.9962 -179.9995 -0.004 179.5784 -59.1964 58.3964 57.3484 178.5736 -63.8336 -58.1882 63.037 -179.3702 -0.2543 179.7689 -122.7963 57.2269 122.292 -57.6848 0.0717 -179.9234 -179.9516 0.0533 -179.9978 0.0019 -0.0018 179.9979 179.9965 0.0014 0.0008 -179.9944 174.2926 -64.8148 53.7059 60.8503 -178.2571 -59.7365 -65.1296 55.763 174.2837 -168.5969 70.7245 -47.9693 -54.3648 -175.0435 66.2627 71.8619 -48.8167 -167.5105 168.0422 -71.2969 47.4465 53.9158 174.5767 -66.6798 -72.2953 48.3656 167.1091 -174.8626 64.256 -54.2361 -61.3395 177.779 59.2869 64.6474 -56.2341 -174.7262 0.0022 -179.9985 -179.9976 0.0018 179.9988 -0.003 -0.0015 179.9967 179.9984 -0.0019 -0.0008 179.999 0.0003 -180.0 -179.9978 0.0019 -0.0004 179.9997 179.9998 0.0 0.0007 -179.9995 -179.999 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 14858 LenP2D= 44684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.76D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 77 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00110 0.00172 0.00289 0.00312 0.00407 0.00460 0.00496 0.00515 0.00568 0.01153 0.01352 0.01593 0.01635 0.01742 0.01755 0.01966 0.01987 0.02035 0.02067 0.02137 0.02157 0.02191 0.02463 0.03172 0.03742 0.03840 0.03978 0.04319 0.04505 0.04920 0.05091 0.05281 0.05426 0.05501 0.05583 0.05595 0.05683 0.05720 0.05730 0.05778 0.06458 0.06934 0.07537 0.08188 0.08563 0.08900 0.09216 0.11360 0.12198 0.12673 0.14224 0.14561 0.15189 0.15715 0.15860 0.15905 0.15939 0.15989 0.16001 0.16001 0.16002 0.16009 0.16057 0.16092 0.16138 0.16252 0.16530 0.16638 0.16794 0.17425 0.17943 0.18840 0.19678 0.20968 0.21419 0.21503 0.22001 0.22316 0.22589 0.23109 0.23606 0.24522 0.24831 0.24936 0.25089 0.25361 0.27509 0.29572 0.29973 0.30277 0.30328 0.31108 0.31277 0.31933 0.32031 0.32179 0.32360 0.32400 0.32785 0.33233 0.33405 0.33848 0.33894 0.33950 0.34016 0.34081 0.34278 0.34326 0.34343 0.34390 0.34496 0.34862 0.34927 0.34944 0.35358 0.35745 0.35914 0.36176 0.36628 0.37295 0.37434 0.38686 0.41307 0.41746 0.42001 0.43397 0.44178 0.44551 0.45797 0.47042 0.47392 0.47550 0.49609 0.59542 RFO step: Lambda=-1.46633209D-08. 1 2 0.00065808 0.00000027 0.00000018 0.00000003 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D113 D114 D115 D116 3.29985 3.29576 3.02193 3.50835 2.83852 2.83463 2.40565 2.66349 2.62204 1.92469 2.90578 2.08363 2.08365 2.90729 2.09341 2.09058 2.77307 2.76170 2.65941 2.89462 2.90156 2.09541 2.89481 2.90366 2.09451 2.71261 2.68012 2.66577 2.05715 2.08948 2.08540 2.08677 2.09049 2.08540 2.08766 2.08926 2.08439 2.08724 2.08978 2.08708 2.08700 2.66380 2.06500 2.66507 2.07029 2.69438 2.07025 2.07038 1.84692 1.98224 1.76215 1.98003 1.74742 2.11052 2.08384 2.08106 1.91456 2.18354 2.18508 1.95951 1.87064 1.86935 1.94533 1.93779 1.87697 1.94424 1.91781 1.92127 1.90074 1.91683 1.86100 2.10617 2.12196 2.05500 2.21212 2.21067 1.86039 1.83471 1.90713 1.89067 1.98870 1.93177 1.90743 1.83395 1.91487 1.87685 1.98009 1.93025 1.92318 1.87029 2.33338 2.07952 1.86931 2.27003 2.14385 1.91023 2.11217 2.26078 1.92258 1.93291 1.92441 1.89810 1.89264 1.89232 1.92397 1.92628 1.92520 1.88912 1.89188 1.90664 1.92262 1.92968 1.92746 1.89557 1.89402 1.89365 1.92278 1.94062 1.92545 1.88432 1.89570 1.89379 2.06676 2.08844 2.12798 2.04142 2.12905 2.11272 2.11993 2.08580 2.07746 2.11489 2.08368 2.08461 -1.94213 0.24112 2.52695 1.74026 -0.44435 -2.71803 0.92806 3.06979 -1.20337 -0.96494 1.17678 -3.09638 3.13105 -1.01041 0.99961 2.66889 -1.47327 0.60323 2.64874 -1.49992 0.59184 -0.00024 3.14152 3.13872 -0.00270 0.00010 -3.14056 -3.13886 0.00367 -3.06072 -0.95271 1.09178 1.12351 -3.05167 -1.00718 -0.96867 1.13934 -3.09935 0.08248 -3.06952 -2.03550 1.09569 2.21573 -0.93627 0.01440 -3.13037 -3.11668 0.02173 3.13871 -0.00240 -0.00022 -3.14133 -3.13886 0.00170 0.00008 3.14063 -3.13181 -1.03133 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0.00000 0.00000 0.00000 -0.00007 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00007 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00009 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00008 0.00004 0.00003 -0.00002 0.00006 0.00001 -0.00008 0.00003 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00005 -0.00003 -0.00005 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00024 0.00028 0.00024 0.00027 0.00022 -0.00005 -0.00003 -0.00003 0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00001 0.00019 0.00017 0.00021 -0.00018 -0.00018 -0.00017 0.00011 0.00005 0.00004 -0.00003 -0.00006 -0.00005 0.00001 0.00003 0.00048 0.00038 0.00039 0.00048 0.00038 0.00039 0.00049 0.00039 0.00040 0.00056 0.00048 0.00061 0.00053 0.00063 0.00056 0.00015 0.00011 0.00023 0.00019 0.00005 -0.00002 0.00008 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00022 -0.00018 -0.00021 -0.00012 -0.00008 -0.00011 -0.00020 -0.00016 -0.00019 -0.00001 -0.00003 -0.00001 -0.00008 -0.00010 -0.00008 -0.00004 -0.00006 -0.00004 0.00022 0.00021 0.00019 0.00029 0.00028 0.00026 0.00025 0.00024 0.00022 0.00021 0.00017 0.00023 0.00018 0.00015 0.00021 0.00020 0.00016 0.00022 -0.00012 -0.00006 -0.00006 -0.00001 0.00008 0.00004 0.00001 -0.00003 0.00007 0.00004 0.00000 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00005 -0.00012 -0.00007 -0.00002 0.00004 0.00008 0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00006 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00005 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00011 0.00007 -0.00002 -0.00004 0.00010 -0.00007 0.00003 0.00004 -0.00010 0.00001 0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00004 0.00001 -0.00002 0.00010 -0.00004 -0.00013 0.00005 0.00000 0.00001 0.00005 0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00006 -0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00079 0.00082 0.00081 0.00052 0.00041 0.00042 -0.00011 -0.00018 -0.00014 -0.00020 -0.00026 -0.00023 -0.00012 -0.00019 -0.00015 0.00017 0.00008 0.00018 -0.00020 -0.00034 -0.00019 0.00022 0.00008 0.00011 -0.00002 -0.00008 -0.00009 0.00003 0.00002 0.00030 0.00023 0.00024 0.00038 0.00031 0.00032 0.00037 0.00029 0.00031 0.00042 0.00045 0.00048 0.00050 0.00047 0.00050 0.00012 -0.00002 0.00010 -0.00004 0.00011 -0.00004 0.00023 0.00008 0.00002 0.00003 -0.00009 -0.00008 -0.00020 -0.00015 -0.00018 -0.00006 0.00000 -0.00003 -0.00014 -0.00009 -0.00012 0.00013 0.00002 0.00011 0.00004 -0.00006 0.00003 0.00005 -0.00005 0.00004 0.00066 0.00069 0.00065 0.00072 0.00075 0.00071 0.00067 0.00070 0.00066 0.00052 0.00045 0.00047 0.00039 0.00033 0.00035 0.00040 0.00034 0.00036 -0.00027 -0.00015 -0.00015 -0.00002 0.00019 0.00013 0.00003 -0.00004 0.00017 0.00010 0.00002 -0.00006 -0.00003 -0.00003 0.00004 0.00004 -0.00001 -0.00004 0.00006 0.00003 0.00002 0.00004 0.00002 0.00005 3.29985 3.29578 3.02191 3.50832 2.83853 2.83464 2.40564 2.66350 2.62204 1.92469 2.90578 2.08364 2.08364 2.90728 2.09342 2.09058 2.77308 2.76169 2.65940 2.89462 2.90157 2.09542 2.89483 2.90364 2.09450 2.71260 2.68012 2.66577 2.05715 2.08948 2.08539 2.08676 2.09048 2.08539 2.08765 2.08925 2.08439 2.08723 2.08978 2.08707 2.08699 2.66380 2.06500 2.66507 2.07028 2.69438 2.07025 2.07038 1.84704 1.98229 1.76203 1.97997 1.74741 2.11056 2.08391 2.08113 1.91456 2.18353 2.18509 1.95951 1.87059 1.86941 1.94530 1.93779 1.87700 1.94423 1.91780 1.92130 1.90069 1.91687 1.86100 2.10618 2.12196 2.05499 2.21210 2.21068 1.86040 1.83471 1.90702 1.89074 1.98868 1.93173 1.90753 1.83388 1.91490 1.87689 1.97999 1.93026 1.92326 1.87029 2.33337 2.07952 1.86930 2.27003 2.14385 1.91023 2.11218 2.26077 1.92256 1.93294 1.92438 1.89814 1.89265 1.89229 1.92407 1.92624 1.92508 1.88917 1.89188 1.90666 1.92266 1.92970 1.92741 1.89556 1.89403 1.89363 1.92278 1.94068 1.92539 1.88434 1.89569 1.89378 2.06676 2.08844 2.12799 2.04142 2.12904 2.11273 2.11993 2.08580 2.07746 2.11490 2.08368 2.08461 -1.94134 0.24195 2.52777 1.74078 -0.44394 -2.71761 0.92795 3.06961 -1.20352 -0.96514 1.17652 -3.09661 3.13093 -1.01060 0.99946 2.66906 -1.47319 0.60341 2.64854 -1.50025 0.59165 -0.00001 -3.14158 3.13884 -0.00273 0.00002 -3.14065 -3.13883 0.00369 -3.06041 -0.95249 1.09203 1.12389 -3.05137 -1.00685 -0.96830 1.13963 -3.09904 0.08290 -3.06907 -2.03502 1.09619 2.21621 -0.93577 0.01453 -3.13038 -3.11658 0.02169 3.13882 -0.00244 0.00001 -3.14126 -3.13883 0.00173 -0.00002 3.14055 -3.13202 -1.03148 1.06294 1.06379 -3.11886 -1.02444 -1.09420 1.00634 3.10076 -3.09168 1.10546 -1.00301 -1.04566 -3.13171 1.04300 1.12536 -0.96069 -3.06916 -3.12204 -1.02675 1.06921 1.06950 -3.11840 -1.02244 -1.10167 0.99363 3.08959 -3.08804 1.10673 -0.99526 -1.04316 -3.13158 1.04963 1.13179 -0.95663 -3.05861 0.00000 3.14158 3.14132 -0.00029 3.14132 -0.00090 0.00009 3.14106 -3.14153 -0.00035 0.00009 3.14127 0.00030 3.14151 -3.14065 0.00055 0.00030 -3.14157 -3.14088 0.00043 -0.00052 3.14136 3.14146 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.003403 0.000658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.947272e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 2 3 4 7 11 12 9 14 15 31 8 24 25 9 26 27 10 13 15 16 17 28 18 19 29 14 20 21 30 32 33 34 35 36 37 38 39 40 41 42 43 22 44 23 45 23 46 47 1.7462 1.744 1.5991 1.8565 1.5021 1.5 1.273 1.4095 1.3875 1.0185 1.5377 1.1026 1.1026 1.5385 1.1078 1.1063 1.4674 1.4614 1.4073 1.5318 1.5354 1.1088 1.5319 1.5366 1.1084 1.4354 1.4183 1.4107 1.0886 1.1057 1.1035 1.1043 1.1062 1.1035 1.1047 1.1056 1.103 1.1045 1.1059 1.1044 1.1044 1.4096 1.0927 1.4103 1.0955 1.4258 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 A85 A86 2 2 2 3 3 4 1 1 14 14 15 1 1 1 8 8 24 7 7 7 9 9 26 5 5 8 9 9 13 2 2 2 16 16 17 3 3 3 18 18 19 10 10 14 6 6 13 6 6 10 11 11 11 32 32 33 11 11 11 35 35 36 12 12 12 38 38 39 12 12 12 41 41 42 13 13 22 14 14 23 20 20 23 21 21 22 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 7 4 7 7 11 12 15 31 31 8 24 25 24 25 25 9 26 27 26 27 27 8 10 10 13 15 15 16 17 28 17 28 28 18 19 29 19 29 29 14 20 20 13 21 21 10 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 23 45 45 23 46 46 22 47 47 105.8208 113.5737 100.9636 113.4476 100.12 120.9237 119.3952 119.2359 109.6962 125.1076 125.196 112.2719 107.1798 107.106 111.459 111.0273 107.5426 111.3967 109.8825 110.0809 108.9045 109.8261 106.6272 120.6746 121.5795 117.7431 126.7451 126.6619 106.5928 105.121 109.2703 108.3277 113.9441 110.6822 109.2878 105.0774 109.7141 107.5356 113.4509 110.5952 110.1899 107.1595 133.6927 119.1478 107.1033 130.0631 122.8336 109.4482 121.0184 129.5334 110.156 110.7478 110.2608 108.7532 108.4404 108.4217 110.2351 110.3677 110.3061 108.2385 108.3966 109.2426 110.1579 110.5624 110.4355 108.608 108.5192 108.4982 110.1672 111.1895 110.32 107.9636 108.6156 108.5064 118.4167 119.6591 121.9243 116.9646 121.9854 121.05 121.4628 119.5073 119.0299 121.1744 119.3861 119.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 15 15 31 31 14 14 31 31 1 1 1 24 24 24 25 25 25 7 7 26 26 27 27 5 5 8 8 9 9 15 15 9 9 13 13 2 2 2 17 17 17 28 28 28 2 2 2 16 16 16 28 28 28 3 3 3 19 19 19 29 29 29 3 3 3 18 18 18 29 29 29 10 10 20 20 10 10 14 14 6 6 13 13 13 13 44 44 14 14 45 45 20 20 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 12 12 12 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 11 11 12 12 12 8 24 25 8 24 25 8 24 25 16 17 28 18 19 29 13 21 13 21 10 30 10 30 9 26 27 9 26 27 9 26 27 5 10 5 10 5 10 13 15 13 15 14 20 14 20 6 30 6 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 6 21 6 21 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 -111.2757 13.8154 144.7836 99.7097 -25.4593 -155.7315 53.1742 175.8858 -68.9483 -55.2871 67.4246 -177.4095 179.396 -57.8923 57.2736 152.9161 -84.4123 34.5627 151.7616 -85.9388 33.91 -0.0137 -180.0044 179.8357 -0.155 0.0058 -179.9407 -179.8434 0.2101 -175.3661 -54.5865 62.5546 64.3723 -174.8481 -57.7069 -55.5005 65.2791 -177.5797 4.7257 -175.8705 -116.6254 62.7783 126.9522 -53.6441 0.8253 -179.3569 -178.5728 1.245 179.8349 -0.1375 -0.0126 -179.985 -179.8434 0.0972 0.0043 179.9449 -179.4397 -59.0908 60.9122 60.9536 -178.6974 -58.6944 -62.6848 57.6641 177.6672 -177.1476 63.3369 -57.4749 -59.9146 -179.4301 59.7581 64.4753 -55.0403 -175.852 -178.9178 -58.8682 61.2242 61.2363 -178.7142 -58.6217 -63.1593 56.8903 176.9827 -176.9613 63.3847 -57.0512 -59.7909 -179.4449 60.1192 64.8239 -54.8301 -175.266 0.016 180.0075 179.9932 -0.0153 179.9732 -0.0588 0.0034 179.9714 -180.0062 -0.0259 0.0044 179.9847 0.0189 179.9968 -179.9483 0.0296 0.0182 -179.9967 -179.9623 0.0228 -0.0306 179.9843 179.9914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.1599609999998 AuxInfo=1/0/N:16,17,18,19,22,23,20,21,8,7,15,11,12,13,10,14,9,6,5,4,2,3,1/E:(1,2,3,4)(12,13)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1,23.4/rA:47P4OOO1O1NCCC3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s9;s2;s3;s10;s6s13;s6s10;s11;s11;s12;s12;s13;s14;s20;s21s22;s7;s7;s8;s8;s11;s12;s15;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.652901 0.000000 1.653228 2.586756 0.000000 1.487318 2.631594 2.630728 0.000000 4.575089 5.088478 5.078407 5.587322 0.000000 6.969992 6.689531 6.678124 8.427342 4.617856 0.000000 1.852507 2.726342 2.728942 2.901283 2.740628 5.868029 0.000000 2.750183 3.023865 3.016679 4.120713 2.397902 4.383825 1.519193 0.000000 4.146617 4.441655 4.431593 5.389355 1.214967 3.713375 2.510023 1.523139 0.000000 5.283497 5.315664 5.304434 6.641039 2.353492 2.280867 3.853437 2.534292 1.468100 0.000000 2.657285 1.466224 3.548748 2.943657 6.467609 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3.615941 3.907309 2.378137 4.051861 7.384868 8.110451 5.065659 5.174963 6.607858 7.224898 4.150798 1.523742 8.628000 9.094631 6.891485 3.653098 5.653016 2.546686 0.000000 7.376660 7.591737 7.579945 8.544005 3.048129 3.620754 5.644492 4.745497 3.244163 2.621370 8.985412 8.961000 1.407975 2.451863 3.678894 9.673360 9.051681 8.994224 9.664355 0.000000 8.934248 8.815957 8.803563 10.304619 5.405169 2.563137 7.495222 6.191976 5.010637 3.663635 10.158211 10.139305 2.484986 1.407698 3.664821 10.469026 10.251898 10.207856 10.463972 2.870660 0.000000 8.750179 8.916274 8.904063 9.927676 4.416477 4.159684 7.027789 6.090816 4.608028 3.808492 10.298222 10.273021 2.398204 2.768854 4.617044 10.938471 10.313464 10.254862 10.928239 1.383846 2.449397 0.000000 9.440405 9.456406 9.443862 10.722048 5.417984 3.749577 7.836422 6.701821 5.332833 4.211547 10.823384 10.800658 2.796251 2.380394 4.610520 11.294367 10.854260 10.801711 11.285958 2.446762 1.384764 1.420159 0.000000 2.475991 3.709229 3.042266 3.202241 2.670778 6.252711 1.112610 2.181930 2.757194 4.147012 4.961192 4.176033 5.230557 6.406947 4.966401 5.959477 5.611835 4.363877 5.402799 5.615283 7.670090 6.981309 7.888824 0.000000 2.475901 3.030817 3.710709 3.207957 2.685337 6.251143 1.112495 2.181923 2.763867 4.149592 4.182717 4.957988 5.235102 6.408602 4.964484 5.398418 4.392527 5.588927 5.970799 5.623338 7.672483 6.988874 7.893832 1.756411 0.000000 2.938371 2.563772 3.335903 4.350331 3.118588 4.266783 2.183229 1.115009 2.157653 2.775958 3.956201 4.776769 4.161798 4.881477 2.915075 4.540061 4.308378 5.540420 5.215368 5.135485 6.264103 6.421278 6.898316 3.114455 2.561146 0.000000 2.931473 3.339191 2.548510 4.340694 3.115519 4.271758 2.183735 1.115163 2.157109 2.778600 4.773172 3.936281 4.164035 4.885186 2.920110 5.191926 5.554728 4.273925 4.531719 5.136359 6.267647 6.422605 6.900823 2.566893 3.114905 1.780393 0.000000 2.649751 2.139423 3.612366 2.345281 6.861430 8.824302 4.255358 5.002805 6.404212 7.406020 1.118517 3.822787 8.783228 9.558629 7.476912 2.194711 2.188531 5.255216 4.111670 9.576146 10.943908 10.924080 11.541453 5.002093 4.389293 4.680900 5.259079 0.000000 2.649145 3.622821 2.139817 2.338370 6.843094 8.815059 4.250556 4.994864 6.390122 7.393210 3.820646 1.118583 8.767708 9.545320 7.468555 4.093914 5.257830 2.188702 2.194371 9.557352 10.929242 10.904616 11.523869 4.382339 5.000531 5.263986 4.663027 3.289538 0.000000 5.082484 4.710930 4.701147 6.568769 4.197177 2.167203 4.371311 2.870329 3.001504 2.234832 5.982649 5.978108 3.344071 3.306108 1.079281 6.014223 6.433133 6.417644 6.023743 4.716122 4.646918 5.694143 5.665015 4.944024 4.939296 2.573231 2.579260 6.810358 6.806265 0.000000 7.597401 7.200695 7.189675 9.076639 5.595636 1.001971 6.656723 5.144884 4.639936 3.245399 8.424890 8.416273 3.260214 2.154521 2.145339 8.376760 8.695821 8.673828 8.380970 4.534230 2.920268 4.906343 4.255782 7.087991 7.084839 4.920664 4.926184 9.310004 9.302945 2.554123 0.000000 4.539178 3.357446 4.856339 4.738972 8.411373 9.100082 6.051529 6.234358 7.659445 8.273574 2.179363 4.927504 9.665882 10.106982 7.913537 1.094304 2.830949 6.440109 4.338999 10.699456 11.463587 11.955787 12.300487 6.945651 6.309798 5.576537 6.285306 2.585197 4.743128 7.029809 9.326839 0.000000 3.484263 2.681596 3.312424 3.923647 7.494013 8.147024 5.075882 5.181706 6.680417 7.292379 2.183104 3.300433 8.729225 9.176879 6.912391 1.104400 3.505670 4.775625 2.607424 9.799867 10.564159 11.075022 11.416634 5.846781 5.616635 4.723365 4.986140 2.526552 3.366980 5.991257 8.394923 1.779661 0.000000 4.017287 2.581474 4.173233 4.763331 7.223543 7.386277 5.178083 4.979331 6.330734 6.746128 2.173410 4.668732 8.115242 8.443623 6.255494 1.097780 2.813490 6.094508 4.080567 9.232853 9.782141 10.436543 10.680497 6.154818 5.521864 4.188292 4.992159 3.108660 4.846217 5.346222 7.574344 1.773874 1.765304 0.000000 4.634311 3.335714 5.710297 4.689369 7.762409 9.174034 5.682301 6.086439 7.264239 8.033488 2.180572 6.209921 9.288217 9.917712 7.989900 2.784198 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6.536935 7.017851 3.104809 2.565949 0.000000 3.042389 3.498265 2.679920 4.552326 3.197104 4.254493 2.180928 1.106286 2.178366 2.812595 4.990714 4.100784 4.231112 4.917607 2.902471 5.537722 5.801020 4.420226 4.851983 5.245660 6.311562 6.548484 6.999013 2.525839 3.102631 1.775501 0.000000 2.849122 2.129147 3.685058 2.778683 7.053282 8.911820 4.497789 5.149329 6.565754 7.561258 1.108844 3.837626 8.953672 9.684808 7.591484 2.185315 2.170684 5.361503 3.400317 9.788893 11.069211 11.146959 11.724762 5.233995 4.657198 4.723425 5.384013 0.000000 2.824313 3.989125 2.116697 2.607890 6.940901 8.907232 4.303592 5.094358 6.486383 7.511812 4.432449 1.108366 8.904207 9.661128 7.574862 5.430298 5.407844 2.183939 2.182895 9.721235 11.048595 11.087615 11.686482 4.273069 5.059845 5.383868 4.746921 3.733279 0.000000 5.224950 4.950106 4.809298 6.818093 4.250338 2.160318 4.402693 2.884736 2.995501 2.261820 6.292443 6.063180 3.369926 3.313718 1.088598 6.260640 7.149812 6.248555 6.367890 4.756006 4.647561 5.743376 5.701796 4.909817 5.007625 2.706834 2.527889 6.912252 6.911663 0.000000 7.720843 7.391450 7.297996 9.302986 5.652920 1.018503 6.683313 5.156446 4.637828 3.260594 8.674018 8.504109 3.272078 2.162201 2.142808 8.472925 9.429475 8.493046 8.781462 4.552929 2.913599 4.930661 4.277388 7.075181 7.144777 5.023751 4.895458 9.371350 9.384499 2.537528 0.000000 4.894223 3.391385 5.594133 5.215592 8.235415 9.202781 6.148958 6.324831 7.594045 8.277851 2.176259 5.870894 9.578799 10.075865 8.065803 1.105707 2.839567 7.284601 4.990650 10.511811 11.374614 11.750931 12.142753 7.106231 6.165602 5.504971 6.629849 2.544713 6.048787 7.336698 9.496630 0.000000 4.095171 2.643363 4.331708 4.840729 7.419813 7.883168 5.314367 5.223547 6.584348 7.134384 2.182147 4.664631 8.500294 8.885283 6.742235 1.103546 3.522957 5.925957 3.732730 9.572779 10.215726 10.807168 11.095800 6.237414 5.618168 4.427924 5.296103 2.520321 5.125759 5.893408 8.109912 1.795821 0.000000 4.392694 2.651970 5.149485 5.177619 6.864815 7.572890 5.176073 5.048643 6.159053 6.708027 2.176518 5.851793 7.942208 8.399121 6.492351 1.104273 2.823065 7.158742 5.238577 8.886939 9.664004 10.077350 10.426163 6.235224 5.154025 4.085242 5.460111 3.100582 6.206936 5.848280 7.892628 1.792890 1.790927 0.000000 4.467896 3.442976 5.829761 4.210575 7.588492 9.846186 5.549331 6.253053 7.351983 8.377797 2.180899 6.262521 9.591949 10.417117 8.610558 2.833821 1.106240 7.781182 5.935687 10.220416 11.706802 11.518025 12.197607 6.400441 5.181566 5.669454 6.859648 2.540608 6.040044 8.129736 10.381069 2.653567 3.844200 3.182527 0.000000 3.189738 2.756388 4.800833 2.779139 6.219336 9.101174 4.106751 5.102329 6.148306 7.356334 2.180563 5.408288 8.561875 9.545413 7.798546 3.519122 1.103545 6.858633 5.525531 9.080560 10.852569 10.429679 11.235451 4.833096 3.666518 4.783169 5.770290 2.479848 5.073332 7.430352 9.757068 3.837232 4.347656 3.830876 1.790453 0.000000 3.898308 2.708183 5.384179 4.153627 6.069010 8.331629 4.436915 4.946374 5.849623 6.821690 2.180678 6.222792 7.951032 8.796992 7.145697 2.833076 1.104741 7.639514 6.124150 8.536246 10.045427 9.801359 10.484910 5.405238 3.921436 4.294437 5.720295 3.090882 6.178605 6.802195 8.924822 3.207728 3.832935 2.635834 1.793208 1.800510 0.000000 4.882361 5.892255 3.388949 5.089179 8.197820 9.184496 5.957566 6.282385 7.553931 8.250392 6.500116 2.176283 9.576953 10.077529 8.026963 7.128820 7.706673 1.105589 2.833477 10.525693 11.392637 11.779553 12.172672 5.756980 6.935236 6.659873 5.521466 5.861720 2.546346 7.273920 9.474600 7.779055 6.488869 7.864915 8.339992 7.514112 8.395726 0.000000 4.073009 5.400423 2.636536 4.461090 6.679644 8.085385 4.686203 5.054361 6.154299 6.923964 6.327479 2.179489 8.179030 8.807160 6.910126 7.155689 7.366710 1.103014 3.516994 9.010204 10.101894 10.265346 10.756596 4.271456 5.698374 5.668099 4.307623 5.892378 2.510903 6.334456 8.512441 7.967718 6.666876 7.722475 8.173932 7.041994 7.911762 1.793661 0.000000 4.392881 5.208244 2.655427 5.153952 7.074896 7.474063 5.125455 5.050909 6.257561 6.747083 6.112205 2.179012 8.057677 8.431584 6.375914 6.569454 7.402292 1.104519 2.816882 9.109206 9.731503 10.311770 10.590363 5.039379 6.192397 5.401183 4.134218 5.757030 3.101049 5.593411 7.714104 7.390734 5.854693 7.105737 8.171653 7.343481 7.890010 1.793883 1.791557 0.000000 4.482074 4.790238 3.445873 4.616068 8.651947 9.500626 6.081743 6.404023 7.903263 8.624278 4.867266 2.180727 10.068207 10.529802 8.279282 5.198174 6.211652 2.823551 1.105864 11.119802 11.910339 12.424703 12.782942 6.326799 6.876012 6.356417 5.879814 4.090056 2.555885 7.370678 9.730761 5.614818 4.499773 6.109623 6.603995 6.293503 7.007811 2.642184 3.834056 3.171441 0.000000 3.234475 3.148960 2.777355 3.492134 7.587454 8.715235 4.957615 5.331477 6.869765 7.676673 3.084094 2.192613 9.137676 9.684053 7.431097 3.488768 4.467783 3.522575 1.104434 10.151150 11.086802 11.485297 11.906319 5.449449 5.589760 5.098855 5.064948 2.373668 2.506581 6.566597 9.028357 3.980720 2.944340 4.415380 4.897286 4.659404 5.238186 3.836966 4.354569 3.831193 1.787756 0.000000 3.920049 3.902239 2.713225 4.663133 7.569879 7.851007 5.242933 5.180507 6.652649 7.181869 4.324118 2.181572 8.617500 8.954070 6.680307 4.399208 5.812090 2.827846 1.104393 9.767656 10.319822 11.022063 11.269583 5.654024 6.097745 5.004749 4.585427 3.929478 3.099046 5.712798 8.023078 5.065109 3.533709 5.092014 6.375473 6.066593 6.374564 3.205827 3.826921 2.629752 1.795089 1.792699 0.000000 7.137375 7.447553 7.598881 8.227923 2.552036 4.465287 5.308396 4.666004 3.136846 2.970465 8.766684 9.050054 2.177007 3.452548 4.254967 9.358466 8.764769 9.292852 9.954752 1.092748 3.984300 2.193219 3.472346 5.282271 5.125303 5.158160 5.206489 9.481479 9.394114 5.221647 5.445113 10.369301 9.539195 8.816114 9.814564 8.562397 8.154047 10.380629 8.802496 9.095029 10.995234 9.984151 9.765553 0.000000 9.819936 9.619116 9.619252 11.320559 6.505928 2.902000 8.418754 7.025832 5.954327 4.524541 10.930719 10.929157 3.496953 2.197147 4.212143 10.857143 11.422576 10.874809 11.397260 3.987132 1.095549 3.467241 2.187005 8.656259 8.657783 7.062765 6.993771 11.708296 11.702890 5.061350 2.870953 11.873397 10.659305 10.162822 12.402788 11.644085 10.768208 11.892841 10.695199 10.177564 12.377812 11.614363 10.730677 5.079849 0.000000 9.598826 9.791717 9.937986 10.742777 5.066078 5.270592 7.793467 6.987521 5.456594 4.791568 11.098575 11.377538 3.424849 3.883563 5.698834 11.530968 11.099704 11.491779 12.234280 2.169894 3.450749 1.095529 2.179241 7.763057 7.630027 7.366730 7.396987 11.871136 11.801280 6.781978 6.021459 12.534027 11.673013 10.877086 12.119509 10.974568 10.395077 12.571044 10.996807 11.169073 13.272000 12.311179 11.929488 2.527184 4.357302 0.000000 10.695686 10.676862 10.758937 12.042114 6.575428 4.700214 9.036154 7.894497 6.505591 5.352810 12.000708 12.156204 3.924273 3.404127 5.679619 12.154761 12.225847 12.149656 12.832596 3.455539 2.169246 2.183764 1.095599 9.127433 9.060020 8.102004 8.084691 12.805863 12.770237 6.717841 5.070245 13.168857 12.134960 11.435519 13.229988 12.286012 11.501352 13.207696 11.787696 11.613755 13.851824 12.989649 12.324747 4.367327 2.513019 2.495922 0.000000 0.4121572 0.0934379 0.0891360 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= 272 272 272 273 273 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 14653 LenP2D= 43788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.32D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 270 270 271 272 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1356.99932503933 -1356.93697728506 0.062347754266 -1357.41690699109 -0.479929706031 -1357.45968271860 -0.042775727507 -1357.68522061358 -0.225537894977 -1357.69792834259 -0.012707729014 -1357.69956100619 -0.001632663602 -1357.70025311096 -0.000692104764 -1357.70027644357 -0.000023332610 -1357.70035627865 -0.000079835084 -1357.70035291901 0.000003359640 -1357.70035748705 -0.000004568039 -1357.70035746668 0.000000020373 -1357.70035751519 -0.000000048508 -1357.70035752201 -0.000000006822 -1357.70035752228 -0.000000000268 -1357.70035752232 -0.000000000049 -1357.70035752227 0.000000000053 -1357.70035752 18 1.353081910863e+03 -7.388467086400e+03 2.575128593305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.70926495e-02 2.13582768e-02 -2.57632476e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.098081713 -0.000312424 -0.020687421 -0.006277481 0.021466700 -0.013862539 -0.005570904 -0.020982919 -0.014683588 0.082734951 -0.000352430 0.085137207 -0.025867383 -0.001375026 0.075622463 0.001695783 -0.000256164 0.023178627 -0.000971596 -0.000100176 0.010143309 -0.000395856 0.000154824 -0.012259081 0.023907236 0.001329647 -0.073212685 -0.002232860 -0.000104644 0.006447080 0.007067632 0.014428930 -0.008121971 0.007409257 -0.014107342 -0.008453339 -0.000984997 0.000085395 -0.009165293 0.004035326 0.000085191 -0.002214330 -0.004729586 0.000045800 -0.007814235 0.005472400 -0.002365258 -0.005335819 0.001631650 0.006453118 0.003727118 0.001666532 -0.006530492 0.003701799 0.005481008 0.002287044 -0.005281558 0.014406274 0.000080419 0.011662225 0.012910910 0.000335875 -0.012278850 -0.016135204 -0.000234167 -0.000009215 -0.013796926 -0.000340707 0.011020693 0.005938756 0.001726854 -0.005483492 0.005968207 -0.001544716 -0.005414208 0.000127269 -0.003665109 0.003348975 0.000014851 0.003617723 0.003464556 -0.006041100 0.001302358 -0.004077128 -0.006096657 -0.001321829 -0.004165602 0.005255062 0.000127670 -0.004414828 -0.000057125 0.000169726 -0.014793223 0.006490477 0.004192780 -0.000128554 0.000487466 0.007359074 0.001686760 -0.004209746 0.002878127 -0.001238353 0.006304638 0.004053696 -0.000980781 -0.000428445 -0.000925073 0.004989537 -0.001995500 -0.001018455 -0.004628322 0.006306929 -0.004019119 -0.000987126 -0.000468773 0.000898330 0.005049110 -0.001991156 0.001036251 -0.004617935 0.006540925 -0.004122718 -0.000119248 0.000703017 -0.007392414 0.001503779 -0.004187535 -0.002918119 -0.001302758 -0.001282359 -0.000029148 -0.000202714 -0.003851131 0.000028840 -0.006879460 -0.002699987 -0.000080803 0.003512047 -0.004202537 -0.000045122 -0.001381632 0.098081713 0.017295210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1357.74166897758 -1357.74168125254 -0.000012274965 -1357.74168125577 -0.000000003230 -1357.74168129179 -0.000000036022 -1357.74168131369 -0.000000021895 -1357.74168131773 -0.000000004044 -1357.74168131789 -0.000000000156 -1357.74168131793 -0.000000000046 -1357.74168132 8 1.351597835315e+03 -7.291910926418e+03 2.527930496937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 P O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.265334 -0.544840 -0.540019 -0.645446 -0.247642 -0.406065 -0.753838 -0.444971 0.129956 0.182141 0.062510 0.042666 0.161439 0.220897 -0.348379 -0.677388 -0.673582 -0.674854 -0.662836 -0.386906 -0.358151 -0.243469 -0.211591 0.283956 0.291599 0.266432 0.258457 0.209712 0.240366 0.270570 0.314171 0.204776 0.229204 0.222802 0.205144 0.257858 0.216125 0.204198 0.234361 0.217649 0.209320 0.226889 0.220622 0.288184 0.231372 0.226069 0.225198 0.00000 -2.48154962e-01 -5.06349579e-01 -2.76533164e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6307 -1.2870 -7.0288 7.1734 -131.7668 -140.2434 -142.6541 1.3363 1.7073 2.8592 6.4547 -2.0220 -4.4326 1.3363 1.7073 2.8592 -110.5613 3.9073 -133.0740 45.1922 -7.9862 -115.8524 -97.8911 -17.8330 -12.3986 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0.000001859 -0.000005991 0.000001922 0.000001415 -0.000000743 0.000003377 313.1599609999998 AuxInfo=1/0/N:16,17,18,19,22,23,20,21,8,7,15,11,12,13,10,14,9,6,5,4,2,3,1/E:(1,2,3,4)(12,13)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1,23.4/rA:47P4OOO1O1NCCC3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s9;s2;s3;s10;s6s13;s6s10;s11;s11;s12;s12;s13;s14;s20;s21s22;s7;s7;s8;s8;s11;s12;s15;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000229637 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H24NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.1599609999998 0 1 AuxInfo=1/0/N:16,17,18,19,22,23,20,21,8,7,15,11,12,13,10,14,9,6,5,4,2,3,1/E:(1,2,3,4)(12,13)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1,23.4/rA:47P4OOO1O1NCCC3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s9;s2;s3;s10;s6s13;s6s10;s11;s11;s12;s12;s13;s14;s20;s21s22;s7;s7;s8;s8;s11;s12;s15;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20835.inp" -scrdir="/scratch/" chk=000229637-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 000229637 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000049 0.068987 0.025224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.415245e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2054.6409313249 286 660 286 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.1599609999998 AuxInfo=1/0/N:16,17,18,19,22,23,20,21,8,7,15,11,12,13,10,14,9,6,5,4,2,3,1/E:(1,2,3,4)(12,13)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1,23.4/rA:47P4OOO1O1NCCC3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s9;s2;s3;s10;s6s13;s6s10;s11;s11;s12;s12;s13;s14;s20;s21s22;s7;s7;s8;s8;s11;s12;s15;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.746206 0.000000 1.744040 2.784145 0.000000 1.599140 2.800004 2.796147 0.000000 4.615174 5.098029 5.231882 5.677835 0.000000 7.088346 6.860343 6.804793 8.641874 4.662390 0.000000 1.856539 2.780127 2.761571 3.009214 2.771372 5.894121 0.000000 2.824020 3.117730 3.119183 4.294816 2.446581 4.396623 1.537672 0.000000 4.214712 4.500540 4.563693 5.540072 1.273013 3.703424 2.541147 1.538472 0.000000 5.397073 5.447503 5.467508 6.836860 2.393848 2.281666 3.897217 2.573359 1.467445 0.000000 2.807191 1.502080 3.857109 3.144654 6.437272 8.198723 4.120475 4.603011 5.929500 6.866990 0.000000 2.801283 3.741165 1.500024 3.176254 6.683441 8.102081 4.155906 4.617721 6.048294 6.911440 4.381248 0.000000 6.775128 6.830888 6.889329 8.152276 3.009696 2.288475 5.158401 3.970429 2.618238 1.461429 8.215615 8.326177 0.000000 7.678061 7.572627 7.583902 9.152406 4.378652 1.409458 6.228030 4.864015 3.758011 2.331122 8.933020 8.956375 1.435449 0.000000 5.701028 5.532064 5.465649 7.256289 3.707549 1.387522 4.550001 3.032964 2.569053 1.407298 6.913594 6.807274 2.300195 2.286925 0.000000 4.014723 2.408927 4.682292 4.600477 7.222420 8.150814 5.166435 5.245736 6.529034 7.198516 1.531765 5.146559 8.520558 9.024521 6.986550 0.000000 3.492768 2.477122 4.944599 3.450382 6.502372 8.854149 4.458138 5.162214 6.257527 7.313660 1.535441 5.564658 8.540003 9.397964 7.594191 2.571560 0.000000 4.004297 5.060210 2.406684 4.455644 7.115235 8.154013 4.930929 5.190365 6.450207 7.152648 5.855126 1.531866 8.485478 9.016494 6.968462 6.523184 7.045968 0.000000 3.512031 3.761031 2.483152 3.908104 7.616499 8.507885 5.070225 5.333136 6.844827 7.572804 4.025861 1.536551 9.024652 9.512106 7.257548 4.409492 5.415971 2.565355 0.000000 7.514708 7.693203 7.808919 8.743921 3.145557 3.625146 5.751562 4.839216 3.322464 2.647794 9.043531 9.260273 1.418259 2.460720 3.703986 9.479785 9.171377 9.433616 10.075280 0.000000 9.068823 8.953061 8.980479 10.523232 5.498546 2.556552 7.569234 6.248094 5.055624 3.686432 10.291205 10.342559 2.499265 1.410662 3.667334 10.342349 10.701708 10.344045 10.902845 2.891587 0.000000 8.913332 9.038828 9.155477 10.153468 4.540936 4.176067 7.159644 6.204536 4.707878 3.856833 10.372878 10.593469 2.429250 2.788260 4.655644 10.729172 10.487847 10.696823 11.385997 1.409621 2.470552 0.000000 9.601711 9.595877 9.672669 10.956131 5.537809 3.768443 7.951661 6.799003 5.417140 4.258917 10.933251 11.078220 2.828907 2.404807 4.643728 11.117234 11.181824 11.106009 11.758000 2.473462 1.410296 1.425806 0.000000 2.423169 3.738038 2.976951 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4.867266 2.180727 10.068207 10.529802 8.279282 5.198173 6.211652 2.823551 1.105864 11.119802 11.910339 12.424703 12.782942 6.326799 6.876012 6.356417 5.879813 4.090056 2.555885 7.370678 9.730761 5.614818 4.499773 6.109623 6.603994 6.293502 7.007810 2.642184 3.834055 3.171441 0.000000 3.234476 3.148960 2.777355 3.492135 7.587455 8.715235 4.957616 5.331477 6.869765 7.676673 3.084094 2.192613 9.137676 9.684054 7.431097 3.488768 4.467784 3.522574 1.104434 10.151150 11.086802 11.485297 11.906319 5.449448 5.589760 5.098856 5.064948 2.373669 2.506582 6.566597 9.028357 3.980720 2.944340 4.415381 4.897286 4.659405 5.238186 3.836966 4.354569 3.831192 1.787755 0.000000 3.920049 3.902238 2.713225 4.663133 7.569879 7.851007 5.242933 5.180506 6.652649 7.181869 4.324118 2.181572 8.617500 8.954070 6.680306 4.399208 5.812091 2.827845 1.104393 9.767656 10.319822 11.022062 11.269583 5.654023 6.097744 5.004749 4.585427 3.929478 3.099046 5.712797 8.023078 5.065110 3.533709 5.092014 6.375473 6.066593 6.374564 3.205827 3.826920 2.629752 1.795089 1.792699 0.000000 7.137375 7.447554 7.598881 8.227924 2.552036 4.465286 5.308396 4.666004 3.136846 2.970465 8.766684 9.050054 2.177006 3.452547 4.254967 9.358465 8.764770 9.292852 9.954751 1.092748 3.984299 2.193219 3.472345 5.282272 5.125303 5.158160 5.206490 9.481479 9.394113 5.221647 5.445112 10.369302 9.539195 8.816114 9.814564 8.562397 8.154048 10.380629 8.802496 9.095029 10.995234 9.984151 9.765553 0.000000 9.819936 9.619116 9.619252 11.320559 6.505927 2.902000 8.418754 7.025833 5.954327 4.524541 10.930718 10.929157 3.496953 2.197147 4.212143 10.857142 11.422576 10.874808 11.397259 3.987132 1.095550 3.467241 2.187005 8.656259 8.657783 7.062765 6.993771 11.708295 11.702890 5.061351 2.870953 11.873397 10.659305 10.162821 12.402788 11.644085 10.768209 11.892841 10.695199 10.177564 12.377812 11.614363 10.730676 5.079848 0.000000 9.598826 9.791718 9.937986 10.742778 5.066078 5.270592 7.793467 6.987522 5.456595 4.791569 11.098575 11.377539 3.424849 3.883563 5.698834 11.530968 11.099704 11.491779 12.234280 2.169895 3.450749 1.095530 2.179240 7.763058 7.630028 7.366730 7.396988 11.871137 11.801280 6.781979 6.021459 12.534028 11.673013 10.877086 12.119509 10.974568 10.395077 12.571045 10.996808 11.169074 13.272000 12.311180 11.929488 2.527184 4.357302 0.000000 10.695686 10.676863 10.758937 12.042114 6.575427 4.700214 9.036154 7.894497 6.505591 5.352810 12.000708 12.156204 3.924273 3.404126 5.679619 12.154760 12.225847 12.149655 12.832595 3.455539 2.169246 2.183764 1.095599 9.127433 9.060020 8.102004 8.084691 12.805863 12.770237 6.717841 5.070244 13.168858 12.134960 11.435519 13.229988 12.286012 11.501352 13.207695 11.787695 11.613754 13.851824 12.989649 12.324746 4.367326 2.513019 2.495921 0.000000 C17H24NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.1599609999998 AuxInfo=1/0/N:16,17,18,19,22,23,20,21,8,7,15,11,12,13,10,14,9,6,5,4,2,3,1/E:(1,2,3,4)(12,13)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1,23.4/rA:47P4OOO1O1NCCC3C3CCC3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s9;s2;s3;s10;s6s13;s6s10;s11;s11;s12;s12;s13;s14;s20;s21s22;s7;s7;s8;s8;s11;s12;s15;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4121572 0.0934379 0.0891360 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= 18145 NPrTT= 90654 LenC2= 14653 LenP2D= 43788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.32D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 270 270 270 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1357.03521290428 -1357.21159844863 -0.176385544349 -1357.10721720974 0.104381238898 -1356.63550385305 0.471713356684 -1357.71332135335 -1.077817500301 -1357.68649057807 0.026830775286 -1357.72313118991 -0.036640611841 -1357.74123242002 -0.018101230111 -1357.74154654555 -0.000314125534 -1357.74157668195 -0.000030136398 -1357.74158748829 -0.000010806343 -1357.74169061638 -0.000103128082 -1357.74168910440 0.000001511975 -1357.74169123880 -0.000002134403 -1357.74169128306 -0.000000044255 -1357.74169134555 -0.000000062489 -1357.74169134943 -0.000000003886 -1357.74169134968 -0.000000000242 -1357.74169134972 -0.000000000047 -1357.74169134969 0.000000000030 -1357.74169135 20 1.351597743602e+03 -7.291910663837e+03 2.527930297560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036063. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.83D+02 9.09D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.29D+02 2.24D+00. 141 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 4.76D-01 8.15D-02. 141 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.19D-04 1.11D-03. 89 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.53D-08 1.91D-05. 12 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 2.88D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 9.44D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 667 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.975 3.865 184.180 1.558 22.993 210.566 490.389 4.251 299.640 -18.040 93.417 463.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4834.100S Fri Jan 5 10:06:41 2018 -76.47586 -18.77509 -18.77414 -18.74405 -18.72988 -14.06821 -9.98482 -9.96006 -9.95866 -9.95780 -9.95153 -9.91930 -9.91638 -9.91565 -9.91524 -9.91194 -9.90991 -9.90344 -9.90247 -9.88971 -9.88821 -9.88787 -9.88106 -6.44689 -4.66389 -4.66375 -4.66097 -0.94560 -0.93782 -0.91896 -0.91238 -0.85934 -0.77281 -0.73900 -0.72724 -0.70488 -0.70090 -0.67922 -0.66756 -0.62727 -0.62496 -0.62112 -0.58141 -0.57440 -0.55212 -0.53934 -0.52758 -0.49943 -0.49441 -0.47274 -0.46133 -0.44987 -0.43471 -0.42911 -0.42528 -0.41113 -0.40136 -0.39691 -0.39274 -0.39061 -0.38747 -0.38604 -0.37999 -0.37229 -0.36221 -0.35305 -0.35037 -0.34437 -0.34211 -0.34006 -0.33693 -0.32766 -0.32487 -0.31921 -0.31586 -0.31106 -0.30840 -0.30731 -0.30624 -0.30330 -0.28082 -0.27526 -0.25395 -0.24637 -0.23584 -0.22596 -0.22050 -0.21464 -0.19931 -0.19675 -0.08262 -0.04430 -0.02184 -0.02029 0.02683 0.03027 0.03412 0.04616 0.05780 0.08311 0.08839 0.09287 0.09610 0.09996 0.10779 0.11562 0.11610 0.11714 0.12135 0.12387 0.12769 0.13073 0.13761 0.14387 0.14840 0.15253 0.15370 0.15685 0.16131 0.16445 0.16875 0.17205 0.17831 0.18344 0.18713 0.18916 0.19322 0.19531 0.20102 0.20374 0.20508 0.21555 0.22064 0.22532 0.22801 0.23228 0.24728 0.25619 0.26190 0.26241 0.26775 0.27204 0.27462 0.28141 0.28573 0.28809 0.28879 0.30508 0.30738 0.31242 0.32108 0.32650 0.32906 0.33504 0.33710 0.34001 0.34733 0.34766 0.35576 0.35685 0.35873 0.36096 0.36564 0.37186 0.37461 0.38038 0.38765 0.39188 0.39979 0.40070 0.40380 0.41663 0.41939 0.42459 0.43688 0.45046 0.45393 0.45559 0.47453 0.48869 0.49147 0.49436 0.51373 0.52359 0.52840 0.53598 0.55806 0.56651 0.57504 0.59309 0.59753 0.60931 0.61834 0.63018 0.64292 0.67675 0.69151 0.69872 0.71514 0.71875 0.74875 0.76801 0.77779 0.79868 0.80958 0.81137 0.82082 0.82532 0.83900 0.84268 0.86673 0.88541 0.89556 0.89613 0.90853 0.91264 0.93211 0.94476 0.94536 0.96443 0.97132 0.97875 0.99313 0.99906 1.00470 1.01574 1.04011 1.04985 1.05926 1.07581 1.08204 1.08802 1.09272 1.09924 1.10502 1.11917 1.12974 1.13624 1.13832 1.16007 1.16895 1.19267 1.21355 1.21698 1.23817 1.24693 1.25825 1.26259 1.27965 1.28358 1.31235 1.32499 1.41245 1.44047 1.47839 1.53143 1.59441 1.68445 1.77227 4.71207 4.76437 4.84434 6.31623 22.30037 22.46777 22.48148 22.48608 22.55698 22.57047 22.57603 22.60019 22.62283 22.62880 22.63182 22.64713 22.65569 22.66833 22.68096 22.74510 22.79140 31.47663 41.47613 41.49681 41.55704 41.56448 166.69212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 P O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.265108 -0.544808 -0.539906 -0.645415 -0.247604 -0.406041 -0.753602 -0.444995 0.129878 0.182130 0.062240 0.042633 0.161587 0.220924 -0.348433 -0.677267 -0.673550 -0.674823 -0.662726 -0.387078 -0.358164 -0.243465 -0.211571 0.283926 0.291569 0.266438 0.258423 0.209793 0.240397 0.270600 0.314168 0.204775 0.229207 0.222786 0.205135 0.257845 0.216123 0.204192 0.234352 0.217651 0.209286 0.226869 0.220586 0.288214 0.231366 0.226062 0.225187 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 P O O O O N C C C C C C C C C C C C C C C C C 1.265108 -0.544808 -0.539906 -0.645415 -0.247604 -0.091873 -0.178107 0.079866 0.129878 0.182130 0.272033 0.283030 0.161587 0.220924 -0.077833 -0.020500 0.005553 -0.018629 -0.005985 -0.098864 -0.126798 -0.017403 0.013615 0.00000 -5.32924878e-01 9.69061481e-01 2.59642198e+00 3.06975279e+02 3.86536663e+00 1.84179821e+02 1.55799686e+00 2.29927675e+01 2.10566150e+02 -8.3314 -4.1947 -0.0006 0.0007 0.0015 2.2346 9.7169 14.8775 29.5388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9855 14.7257 28.8321 33.4249 36.2961 41.4381 49.4507 64.5164 84.9011 100.1693 123.6500 138.3085 147.0433 166.8587 181.7704 196.5398 199.6617 215.1118 217.8130 223.0761 226.7857 248.4349 283.2449 305.0104 317.8190 345.4607 351.6499 384.3623 392.5150 420.1141 425.7416 436.2085 456.8771 465.6155 499.1239 533.0221 569.8422 570.7697 586.7942 613.4401 623.7275 645.9711 652.4985 705.0381 758.3362 762.3753 766.1210 783.9430 810.4573 828.8471 830.0298 841.3034 866.6434 867.7429 910.1716 917.9147 921.4505 925.1946 926.2931 937.0190 938.1188 949.5522 982.7548 991.7943 1010.0247 1018.6473 1063.3600 1093.1797 1095.1296 1105.0010 1133.7765 1139.4078 1147.4531 1152.8534 1154.3200 1167.0942 1177.0634 1180.9086 1237.1731 1246.6874 1256.4686 1284.4231 1298.3027 1319.8823 1321.5403 1327.1241 1332.8065 1344.2808 1360.1661 1376.6569 1379.6013 1391.0487 1394.2264 1395.5000 1421.5351 1424.0354 1450.3770 1450.7565 1453.8838 1455.0399 1462.2773 1463.3732 1467.4267 1472.7256 1482.2121 1484.8665 1488.1481 1527.6232 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