Gaussian 09 GINC-KIMIK2020 CBGUSER 000058866 EM64L-G09RevD.01 28-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 290.2081999999998 0 1 AuxInfo=1/0/N:22,23,21,18,19,20,16,17,14,15,10,11,13,12,6,8,7,9,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:46OOO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s3s5;s7;s7;s2;s4s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s4;s4;s6;s6;s10;s11;s12;s12;s1;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14267.inp" -scrdir="/scratch/" chk=000058866.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000058866 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 23 23 5 30 9 12 9 13 22 23 6 7 9 8 24 25 10 11 14 15 16 26 17 27 13 28 29 31 32 19 33 20 34 18 35 18 36 37 21 38 21 39 40 41 42 43 44 45 46 1.4357 0.9706 1.3656 1.4312 1.2261 1.4553 1.465 1.4649 1.5524 1.5277 1.5343 1.5146 1.0992 1.0986 1.3772 1.3771 1.3835 1.3836 1.3948 1.0826 1.3949 1.0851 1.5205 1.0976 1.0944 1.0974 1.0971 1.3949 1.086 1.395 1.0805 1.3949 1.0862 1.3949 1.086 1.0861 1.3948 1.0862 1.3949 1.0861 1.0861 1.0885 1.0966 1.0968 1.0957 1.096 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 13 13 22 1 1 1 6 6 7 5 5 5 8 8 24 5 5 10 6 6 14 2 2 3 7 7 16 7 7 17 2 2 2 13 13 28 4 4 4 12 12 31 8 8 19 8 8 20 10 10 18 11 11 18 16 16 17 14 14 21 15 15 21 19 19 20 4 4 4 41 41 42 4 4 4 44 44 45 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 12 22 23 23 6 7 9 7 9 9 8 24 25 24 25 25 10 11 11 14 15 15 3 5 5 16 26 26 17 27 27 13 28 29 28 29 29 12 31 32 31 32 32 19 33 33 20 34 34 18 35 35 18 36 36 17 37 37 21 38 38 21 39 39 20 40 40 41 42 43 42 43 43 44 45 46 45 46 46 110.0093 115.7672 110.7266 110.7152 110.179 107.6468 109.968 103.1103 114.7466 110.9189 109.7898 114.7655 109.8694 110.8731 107.4085 107.0866 106.4438 118.7015 118.7038 122.5947 119.1805 119.1742 121.6453 124.8997 110.9488 124.1419 118.7053 124.4606 116.834 118.7034 122.6317 118.6581 108.7399 107.9438 111.158 107.9855 113.8448 106.9533 110.6738 108.8203 111.7671 108.2086 109.5749 107.6807 119.1711 121.4009 119.428 119.1797 120.7792 120.0077 119.9977 120.0533 119.9489 119.9966 120.0163 119.9867 120.0021 120.0017 119.9961 120.0123 119.9968 119.9909 119.9955 119.9678 120.035 119.9962 120.0131 119.9906 114.0387 109.8428 111.7011 105.4115 107.8762 107.5987 110.522 112.2122 110.5499 108.3711 106.5944 108.3944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 12 12 9 9 9 22 22 22 23 23 23 13 13 13 23 23 23 13 13 13 22 22 22 1 1 1 7 7 7 9 9 9 1 1 6 6 9 9 1 1 6 6 7 7 5 5 24 24 25 25 5 5 11 11 5 5 10 10 6 6 15 15 6 6 14 14 7 7 26 26 7 7 27 27 2 2 2 28 28 28 29 29 29 8 8 33 33 8 8 34 34 10 10 35 35 11 11 36 36 14 14 38 38 15 15 39 39 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 9 9 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 6 7 9 3 5 13 28 29 12 31 32 12 31 32 41 42 43 41 42 43 44 45 46 44 45 46 8 24 25 8 24 25 8 24 25 10 11 10 11 10 11 2 3 2 3 2 3 14 15 14 15 14 15 16 26 16 26 17 27 17 27 19 33 19 33 20 34 20 34 18 35 18 35 18 36 18 36 4 31 32 4 31 32 4 31 32 21 38 21 38 21 39 21 39 17 37 17 37 16 37 16 37 20 40 20 40 19 40 19 40 176.8604 51.2016 -65.8303 0.0032 -178.907 179.9981 63.0878 -53.9122 59.2598 178.0404 -63.1701 -178.2323 -59.4516 59.3379 -62.427 179.5183 60.2063 174.7532 56.6985 -62.6135 59.5053 -61.5827 177.2799 -177.6682 61.2438 -59.8936 57.2311 -63.9044 178.7124 179.9982 58.8628 -58.5205 -54.8811 -176.0165 66.6003 127.2356 -52.7805 5.727 -174.2891 -119.9829 60.0011 176.0708 -2.8493 -68.9526 112.1273 58.913 -120.0071 -90.0171 90.0051 32.4569 -147.5209 146.4571 -33.5207 -179.9996 -0.0146 0.0172 -179.9979 -179.9859 -0.9476 -0.0027 179.0357 -179.9862 -0.0039 -0.009 179.9733 179.9954 2.0992 0.0182 -177.878 -0.0109 -179.9896 -179.997 0.0244 -0.0181 179.7635 -179.0952 0.6864 59.2693 -59.8814 -177.0303 176.1529 57.0022 -60.1467 -65.2486 175.6007 58.4518 -0.0004 179.9745 -179.9831 -0.0082 -0.0181 -179.532 177.8947 -1.6192 -0.0094 -179.9319 179.9693 0.0468 0.0241 179.9466 -179.7576 0.1649 0.0003 179.8963 -179.9746 -0.0786 0.0091 -179.887 179.5226 -0.3734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 276 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= 17020 NPrTT= 86457 LenC2= 15063 LenP2D= 47006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.88D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00131 0.00361 0.00568 0.00646 0.00765 0.00773 0.00818 0.01009 0.01629 0.01704 0.01810 0.02032 0.02099 0.02155 0.02157 0.02157 0.02158 0.02158 0.02166 0.02169 0.02189 0.02194 0.02211 0.02257 0.02297 0.02316 0.02390 0.02440 0.03003 0.04202 0.04329 0.05352 0.05516 0.05553 0.05679 0.06154 0.07027 0.07060 0.07316 0.07479 0.07505 0.08287 0.09027 0.09526 0.11034 0.11351 0.12971 0.13195 0.13588 0.14254 0.15682 0.15790 0.15870 0.15968 0.15995 0.16000 0.16001 0.16004 0.16005 0.16009 0.16014 0.16022 0.16027 0.16067 0.16137 0.16697 0.17804 0.18168 0.18917 0.19864 0.21357 0.21940 0.21996 0.22018 0.22155 0.22466 0.22889 0.23476 0.23956 0.24738 0.25694 0.26923 0.28259 0.29780 0.30503 0.31317 0.32494 0.33395 0.33716 0.33832 0.33910 0.33991 0.34002 0.34048 0.34090 0.34104 0.34164 0.34213 0.34411 0.34884 0.34948 0.35219 0.35258 0.35261 0.35266 0.35271 0.35274 0.35327 0.35568 0.35824 0.36383 0.36963 0.37708 0.38230 0.39628 0.42395 0.42709 0.43061 0.43362 0.43576 0.44359 0.46317 0.46537 0.46683 0.47349 0.48243 0.48607 0.49081 0.50315 0.53637 0.86565 RFO step: Lambda=-7.85877480D-09. 1 2 0.00049124 0.00000009 0.00000005 0.00000001 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 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 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 2.76004 1.88658 2.59621 2.82436 2.37657 2.79581 2.79318 2.79421 2.96413 2.92462 2.92892 2.87351 2.08904 2.08433 2.68177 2.67477 2.68223 2.68365 2.66829 2.06903 2.67093 2.06581 2.88653 2.08900 2.08524 2.08912 2.12167 2.66969 2.06950 2.67299 2.07605 2.67308 2.07137 2.67045 2.07122 2.07102 2.67345 2.07150 2.67190 2.07239 2.07156 2.08531 2.08660 2.11602 2.08673 2.11543 2.08687 1.87527 2.03480 1.97467 1.95777 1.95465 1.89317 1.91521 1.86338 1.93198 1.92725 1.93122 1.99118 1.83787 1.88659 1.93409 1.92686 1.88220 2.11997 2.08313 2.07970 2.10256 2.10674 2.07387 2.16671 1.97794 2.13839 2.10017 2.09436 2.08852 2.10146 2.06446 2.11723 1.87374 1.88524 1.89009 1.93732 1.98229 1.89233 1.98944 1.89142 1.95378 1.88779 1.87274 1.86370 2.10695 2.07657 2.09963 2.10173 2.09134 2.09008 2.10051 2.08854 2.09413 2.10018 2.08786 2.09515 2.08435 2.09869 2.10014 2.09713 2.09195 2.09410 2.10095 2.08986 2.09235 2.08571 2.09811 2.09936 1.93217 1.90833 1.97123 1.87454 1.88883 1.88571 1.91519 1.98112 1.91077 1.88813 1.88394 1.88204 -2.14545 2.02519 -0.06846 -0.02004 3.10324 -3.00054 1.19231 -0.85371 1.26603 -2.91437 -0.86357 -2.78532 -0.68254 1.36827 -1.04421 -3.10603 1.07695 3.00552 0.94370 -1.15651 0.99554 -1.11923 3.06017 -3.04522 1.12319 -0.98060 1.08960 -1.03492 -3.04311 -3.09142 1.06723 -0.94095 -0.94668 -3.07121 1.20379 3.12972 0.01849 1.04074 -2.07048 -1.10169 2.07027 -2.99612 0.12749 -0.94143 2.18219 1.20375 -1.95582 -1.40159 1.73614 0.66897 -2.47649 2.75313 -0.39233 -3.11509 0.04435 -0.00381 -3.12756 3.11602 -0.01657 0.00409 -3.12850 -3.14110 0.00803 0.00428 -3.12977 3.13980 -0.01182 -0.00560 3.12597 0.00156 -3.13882 3.12536 -0.01501 -0.00211 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0.00006 0.00006 0.00002 0.00005 0.00000 0.00001 0.00000 0.00001 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00008 -0.00001 -0.00011 0.00004 0.00004 -0.00008 -0.00007 -0.00007 0.00006 -0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00008 0.00012 0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00006 -0.00010 0.00001 0.00006 -0.00007 -0.00001 -0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00003 0.00002 -0.00001 -0.00006 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00014 0.00010 0.00008 0.00000 -0.00007 -0.00009 -0.00006 -0.00005 -0.00012 -0.00007 -0.00008 0.00010 0.00015 0.00014 0.00036 0.00035 0.00035 0.00010 0.00009 0.00009 -0.00036 -0.00036 -0.00036 -0.00012 -0.00012 -0.00012 0.00006 0.00005 0.00003 0.00011 0.00010 0.00009 0.00009 0.00008 0.00006 -0.00043 -0.00050 -0.00044 -0.00051 -0.00040 -0.00046 -0.00019 -0.00026 -0.00024 -0.00031 -0.00025 -0.00031 0.00018 0.00013 0.00017 0.00012 0.00020 0.00014 -0.00006 -0.00007 0.00001 0.00000 0.00006 0.00006 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00004 -0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00006 0.00002 -0.00003 -0.00010 -0.00002 0.00000 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00006 0.00004 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00000 2.75997 1.88657 2.59610 2.82440 2.37660 2.79573 2.79312 2.79414 2.96420 2.92460 2.92895 2.87348 2.08904 2.08432 2.68174 2.67479 2.68222 2.68365 2.66832 2.06903 2.67091 2.06581 2.88654 2.08899 2.08523 2.08912 2.12167 2.66969 2.06950 2.67297 2.07603 2.67306 2.07137 2.67046 2.07121 2.07102 2.67344 2.07150 2.67191 2.07239 2.07156 2.08531 2.08660 2.11602 2.08673 2.11542 2.08687 1.87531 2.03485 1.97475 1.95789 1.95468 1.89314 1.91525 1.86338 1.93200 1.92720 1.93122 1.99116 1.83786 1.88660 1.93411 1.92685 1.88221 2.11993 2.08317 2.07969 2.10258 2.10672 2.07388 2.16675 1.97799 2.13829 2.10018 2.09442 2.08845 2.10146 2.06444 2.11725 1.87377 1.88520 1.89006 1.93729 1.98232 1.89235 1.98948 1.89145 1.95380 1.88778 1.87268 1.86367 2.10694 2.07659 2.09963 2.10174 2.09130 2.09010 2.10050 2.08852 2.09416 2.10019 2.08787 2.09512 2.08435 2.09872 2.10012 2.09714 2.09195 2.09409 2.10094 2.08988 2.09235 2.08572 2.09810 2.09936 1.93220 1.90837 1.97124 1.87452 1.88880 1.88569 1.91521 1.98113 1.91080 1.88811 1.88391 1.88202 -2.14531 2.02529 -0.06838 -0.02004 3.10317 -3.00063 1.19225 -0.85375 1.26591 -2.91445 -0.86365 -2.78522 -0.68239 1.36841 -1.04385 -3.10567 1.07731 3.00561 0.94379 -1.15642 0.99518 -1.11959 3.05981 -3.04534 1.12307 -0.98072 1.08966 -1.03488 -3.04307 -3.09131 1.06734 -0.94086 -0.94660 -3.07113 1.20386 3.12929 0.01800 1.04030 -2.07099 -1.10209 2.06981 -2.99632 0.12723 -0.94167 2.18188 1.20351 -1.95613 -1.40140 1.73627 0.66914 -2.47638 2.75332 -0.39219 -3.11516 0.04428 -0.00381 -3.12755 3.11608 -0.01651 0.00408 -3.12851 -3.14113 0.00800 0.00431 -3.12974 3.13981 -0.01184 -0.00564 3.12589 0.00155 -3.13883 3.12536 -0.01502 -0.00211 -3.14124 3.13021 -0.00892 1.22899 -0.87589 -2.88055 -2.99745 1.18086 -0.82381 -0.85991 -2.96479 1.31373 0.00021 3.13908 3.13416 -0.01015 0.00247 -3.13253 -3.12907 0.01912 0.00047 3.14159 3.14085 -0.00121 -0.00019 -3.14132 3.13892 -0.00220 -0.00344 3.13540 3.14088 -0.00347 0.00211 -3.13672 3.13710 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002117 0.000491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.480228e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 23 23 5 30 9 12 9 13 22 23 6 7 9 8 24 25 10 11 14 15 16 26 17 27 13 28 29 31 32 19 33 20 34 18 35 18 36 37 21 38 21 39 40 41 42 43 44 45 46 1.4606 0.9983 1.3739 1.4946 1.2576 1.4795 1.4781 1.4786 1.5686 1.5476 1.5499 1.5206 1.1055 1.103 1.4191 1.4154 1.4194 1.4201 1.412 1.0949 1.4134 1.0932 1.5275 1.1054 1.1035 1.1055 1.1227 1.4127 1.0951 1.4145 1.0986 1.4145 1.0961 1.4131 1.096 1.0959 1.4147 1.0962 1.4139 1.0967 1.0962 1.1035 1.1042 1.1197 1.1043 1.1194 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 13 13 22 1 1 1 6 6 7 5 5 5 8 8 24 5 5 10 6 6 14 2 2 3 7 7 16 7 7 17 2 2 2 13 13 28 4 4 4 12 12 31 8 8 19 8 8 20 10 10 18 11 11 18 16 16 17 14 14 21 15 15 21 19 19 20 4 4 4 41 41 42 4 4 4 44 44 45 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 12 22 23 23 6 7 9 7 9 9 8 24 25 24 25 25 10 11 11 14 15 15 3 5 5 16 26 26 17 27 27 13 28 29 28 29 29 12 31 32 31 32 32 19 33 33 20 34 34 18 35 35 18 36 36 17 37 37 21 38 38 21 39 39 20 40 40 41 42 43 42 43 43 44 45 46 45 46 46 107.4449 116.5857 113.1401 112.1718 111.9931 108.4704 109.7332 106.7637 110.6944 110.4234 110.6508 114.0864 105.302 108.0936 110.8152 110.4009 107.8419 121.4654 119.3543 119.1579 120.468 120.7075 118.8242 124.1434 113.3274 122.5205 120.3308 119.9979 119.6634 120.405 118.2848 121.3082 107.3573 108.0165 108.2942 111.0 113.5767 108.4226 113.9866 108.3701 111.9432 108.1621 107.3003 106.7824 120.7196 118.9789 120.3001 120.4201 119.8248 119.7526 120.3501 119.6648 119.9851 120.3312 119.6256 120.043 119.4246 120.2462 120.3292 120.1568 119.8599 119.9831 120.3758 119.7403 119.8828 119.5026 120.2127 120.2846 110.7053 109.3395 112.9429 107.4034 108.2218 108.0433 109.7321 113.5097 109.479 108.182 107.9417 107.8332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 12 12 9 9 9 22 22 22 23 23 23 13 13 13 23 23 23 13 13 13 22 22 22 1 1 1 7 7 7 9 9 9 1 1 6 6 9 9 1 1 6 6 7 7 5 5 24 24 25 25 5 5 11 11 5 5 10 10 6 6 15 15 6 6 14 14 7 7 26 26 7 7 27 27 2 2 2 28 28 28 29 29 29 8 8 33 33 8 8 34 34 10 10 35 35 11 11 36 36 14 14 38 38 15 15 39 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 9 9 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 6 7 9 3 5 13 28 29 12 31 32 12 31 32 41 42 43 41 42 43 44 45 46 44 45 46 8 24 25 8 24 25 8 24 25 10 11 10 11 10 11 2 3 2 3 2 3 14 15 14 15 14 15 16 26 16 26 17 27 17 27 19 33 19 33 20 34 20 34 18 35 18 35 18 36 18 36 4 31 32 4 31 32 4 31 32 21 38 21 38 21 39 21 39 17 37 17 37 16 37 16 37 20 40 20 40 19 40 19 -122.9251 116.0349 -3.9224 -1.1481 177.8024 -171.9182 68.3142 -48.9139 72.5381 -166.9813 -49.4786 -159.5871 -39.1065 78.3962 -59.8287 -177.9623 61.705 172.2034 54.0698 -66.2629 57.0405 -64.127 175.3349 -174.4785 64.354 -56.1841 62.4297 -59.2968 -174.3571 -177.1254 61.1481 -53.9123 -54.241 -175.9676 68.9721 179.3195 1.0596 59.63 -118.6298 -63.1222 118.6179 -171.6653 7.3047 -53.9399 125.0301 68.97 -112.0601 -80.3049 99.4735 38.3289 -141.8927 157.7426 -22.4789 -178.4817 2.5409 -0.2185 -179.1959 178.5346 -0.9494 0.2342 -179.2498 -179.972 0.4601 0.2454 -179.3224 179.8974 -0.6771 -0.3206 179.105 0.0893 -179.8411 179.0701 -0.8603 -0.1209 -179.9796 179.3472 -0.5115 70.4158 -50.1812 -165.0445 -171.7391 67.6639 -47.1994 -49.2691 -169.8661 75.2706 0.0118 179.8553 179.574 -0.5825 0.14 -179.4806 -179.2859 1.0934 0.0267 179.9989 179.9568 -0.0709 -0.0111 -179.9833 179.847 -0.1252 -0.1963 179.6447 179.9604 -0.1985 0.1209 -179.7201 179.741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 AuxInfo=1/0/N:22,23,21,18,19,20,16,17,14,15,10,11,13,12,6,8,7,9,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:46OOO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s3s5;s7;s7;s2;s4s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s4;s4;s6;s6;s10;s11;s12;s12;s1;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.557283 0.000000 2.577489 2.298768 0.000000 6.234075 2.832867 4.813943 0.000000 1.435735 2.391080 2.443171 4.959139 0.000000 2.413010 3.006818 3.457064 4.880335 1.552400 0.000000 2.427626 2.872330 3.472927 5.286657 1.527728 2.594121 0.000000 2.932914 3.620516 3.534299 5.202704 2.583394 1.514613 3.952377 0.000000 2.326953 1.365630 1.226120 4.107472 1.534293 2.542607 2.505039 3.025919 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5.901821 6.766416 4.281395 5.128788 2.753666 6.598315 5.013196 2.415893 2.415959 6.015873 6.331631 7.358663 7.358517 1.394851 1.394858 0.000000 4.301084 5.766543 4.963337 7.218187 4.623594 3.782103 6.053767 2.396105 4.954163 6.562299 7.019221 6.543330 7.604031 1.394931 2.789648 7.932660 8.314744 8.715633 0.000000 4.904803 4.672327 4.424981 5.353947 4.623550 3.782224 6.053738 2.396325 4.344925 6.517834 7.060366 5.075722 5.902662 2.789895 1.394976 7.895920 8.349424 8.715558 2.415926 0.000000 5.052620 5.690880 5.032675 6.697143 5.129506 4.281545 6.611613 2.766932 5.091337 7.124619 7.586048 6.210465 7.171847 2.416107 2.416089 8.518758 8.908352 9.320317 1.394777 1.394947 0.000000 6.463501 3.397002 4.866612 1.464977 5.353459 5.081180 6.039879 4.964091 4.395347 6.252669 6.815177 2.865560 2.402732 6.243350 3.889472 7.222018 7.714034 7.897062 6.620731 4.470382 5.859947 0.000000 7.572134 4.168747 6.241085 1.464909 6.234839 6.082999 6.355484 6.486427 5.493779 6.209949 7.024668 3.754894 2.402510 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0.000000 4.836342 2.054448 2.703243 3.378184 4.044293 4.959970 4.339256 5.360035 2.650269 5.195884 4.314404 1.097571 2.132400 6.470751 5.014038 5.931018 5.176072 5.922393 7.184252 5.906245 6.936994 3.873223 4.528624 5.956466 4.838998 5.627741 4.043609 0.000000 4.860363 2.092005 2.621323 2.801529 4.070173 4.507272 4.864090 4.456762 2.632682 5.625400 5.256138 1.094369 2.203377 5.586968 3.739127 6.636488 6.326382 6.944962 6.061111 4.416385 5.557345 2.625869 4.162572 5.600244 4.345511 5.752902 5.050700 1.761475 0.000000 0.970570 3.778454 2.552261 6.582877 1.989212 3.274914 2.548431 3.845605 2.534866 3.818584 2.533698 4.783204 6.084287 4.075499 4.739399 4.777062 3.828728 4.781076 5.127815 5.669770 5.836333 6.899197 7.911956 3.573262 4.140026 4.375596 2.089211 4.701608 5.019517 0.000000 6.060666 2.627306 4.588128 2.086258 4.831134 5.336892 4.686737 6.035203 3.917043 4.913193 4.940895 2.135136 1.097355 7.358746 5.625056 5.367162 5.392285 5.592480 8.209980 6.700388 7.923268 3.349544 2.631873 6.225468 4.737075 5.155922 5.180717 2.416856 3.079913 6.119941 0.000000 6.818282 3.349046 4.811823 2.122693 5.739028 6.158793 5.974043 6.463821 4.499258 6.385944 6.228313 2.152534 1.097142 7.751808 5.724768 7.015367 6.871959 7.241416 8.341182 6.500683 7.788596 2.706050 2.675379 7.176087 5.628477 6.542812 6.236205 2.458343 2.533551 6.890854 1.771784 0.000000 2.963278 5.342796 4.682252 7.289757 3.456324 2.716757 4.617850 2.158523 4.396932 5.041711 5.582665 6.470812 7.544749 1.086005 3.404032 6.316857 6.756657 7.072401 2.147992 3.875859 3.396310 7.118275 8.561823 2.421875 3.664297 4.715145 5.683328 6.993271 6.329268 3.850418 7.880719 8.448001 0.000000 4.328777 2.876062 3.618566 3.377774 3.458670 2.704041 4.617287 2.147526 3.055922 4.928293 5.680229 3.411735 4.011743 3.394491 1.080486 6.225138 6.835870 7.069166 3.869742 2.149654 3.394916 2.867385 4.643881 3.654908 2.406504 4.496435 5.844209 4.394450 3.087128 5.035847 4.701045 4.782228 4.297110 0.000000 5.592131 5.329998 6.720788 6.538815 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290.2081999999998 AuxInfo=1/0/N:22,23,21,18,19,20,16,17,14,15,10,11,13,12,6,8,7,9,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:46OOO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s3s5;s7;s7;s2;s4s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s4;s4;s6;s6;s10;s11;s12;s12;s1;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655784 0.000000 2.673279 2.325642 0.000000 6.373901 3.032998 4.880599 0.000000 1.460551 2.444608 2.465696 5.179634 0.000000 2.458694 2.923279 3.573002 4.866999 1.568552 0.000000 2.460656 3.057098 3.472518 5.830516 1.547644 2.563451 0.000000 3.016347 3.397238 3.701502 4.729550 2.592176 1.520595 3.940009 0.000000 2.416874 1.373857 1.257624 4.243343 1.549916 2.561113 2.547422 3.022083 0.000000 3.797397 3.042552 4.251659 5.386261 2.588824 3.146953 1.419131 4.565726 3.165224 0.000000 2.738383 4.357596 4.240647 7.222886 2.558578 3.636808 1.415429 4.953869 3.621189 2.444320 0.000000 4.850869 1.494588 2.764563 2.521797 3.830207 4.313114 4.440492 4.461614 2.441141 4.324343 5.653962 0.000000 6.063398 2.434988 4.249762 1.479478 4.858720 4.993108 5.296701 5.146296 3.709682 4.809114 6.611200 1.527488 0.000000 3.133496 4.601183 4.277423 6.007365 3.354720 2.552565 4.742612 1.419375 3.920028 5.625200 5.463989 5.593603 6.423259 0.000000 4.181194 3.313201 4.023858 3.692639 3.527836 2.556254 4.824612 1.420129 3.399132 5.164454 6.015331 3.997165 4.406269 2.444385 0.000000 4.911316 4.327938 5.465470 6.488120 3.884343 4.451230 2.455910 5.919388 4.479688 1.411999 2.821858 5.460837 5.811126 6.925813 6.542568 0.000000 4.149425 5.334964 5.457965 8.077288 3.865498 4.810904 2.454819 6.224653 4.813413 2.822265 1.413397 6.563874 7.371418 6.797032 7.233634 2.441708 0.000000 5.059249 5.329778 5.984372 7.765398 4.390594 5.148927 2.843393 6.639886 5.169068 2.452156 2.451928 6.487945 7.032210 7.440112 7.465916 1.414534 1.413140 0.000000 4.339453 5.493180 5.036563 6.412014 4.626273 3.854407 6.082931 2.461529 4.895200 6.929331 6.822439 6.223667 6.996575 1.412739 2.825894 8.265555 8.177624 8.824866 0.000000 5.147269 4.470821 4.823731 4.320216 4.753527 3.856302 6.147679 2.460028 4.489519 6.561606 7.272133 4.840724 5.207584 2.820757 1.414484 7.948126 8.544779 8.847582 2.443509 0.000000 5.219110 5.444618 5.283561 5.695026 5.209873 4.369113 6.688836 2.848524 5.140193 7.335658 7.626401 5.904262 6.475380 2.450589 2.454086 8.719479 8.966547 9.458420 1.414726 1.413910 0.000000 6.943660 3.922101 5.232236 1.478088 5.957465 5.629246 6.857787 5.108737 4.887589 6.623493 8.213937 3.137827 2.468266 6.181026 3.862532 7.808617 9.195894 9.023944 6.266250 3.997493 5.307447 0.000000 7.486576 4.157758 6.227734 1.478633 6.184659 5.694457 6.619010 5.688931 5.451222 5.913708 8.023240 3.804192 2.454863 7.017192 4.656315 6.828478 8.718338 8.199383 7.446164 5.281005 6.693188 2.451134 0.000000 2.635154 3.947370 4.421011 5.889199 2.144212 1.105472 2.745509 2.174618 3.478795 3.421051 3.490422 5.379538 6.035936 2.741250 3.392122 4.523084 4.576952 5.015269 4.117577 4.576036 4.871005 6.678952 6.600520 0.000000 3.397668 2.681991 4.033643 4.229111 2.179805 1.102982 2.729283 2.167504 2.850994 2.770461 3.992763 4.049269 4.419031 3.434511 2.673054 4.043498 4.961692 4.989198 4.608090 4.072020 4.866458 5.194679 4.853045 1.784885 0.000000 4.205428 2.467490 4.221044 4.386269 2.799632 3.023289 2.183207 4.277744 3.035482 1.094885 3.438904 3.672711 3.906629 5.516008 4.594159 2.173185 3.917051 3.440791 6.719572 5.986787 6.923856 5.689889 4.830508 3.537733 2.337362 0.000000 2.287637 4.817960 4.187451 7.750917 2.719741 3.842908 2.159834 4.950025 3.816586 3.426121 1.093179 6.075164 7.185580 5.182173 6.131879 3.914819 2.190553 3.449901 6.485908 7.267661 7.426212 8.598691 8.673428 3.617008 4.457590 4.330716 0.000000 5.112352 2.116087 2.835392 3.468330 4.196742 4.991930 4.571981 5.300135 2.769321 4.456361 5.621435 1.105449 2.183000 6.355357 5.001338 5.423667 6.415089 6.335257 7.040872 5.849058 6.822745 4.055348 4.622536 5.997655 4.789031 3.976665 6.050175 0.000000 4.876535 2.118206 2.593531 2.769894 4.094307 4.504346 5.007892 4.296914 2.635574 5.131763 6.170912 1.103463 2.213411 5.258544 3.708295 6.358322 7.223176 7.310489 5.673435 4.277087 5.249008 2.851627 4.215168 5.595641 4.432254 4.535839 6.422367 1.791823 0.000000 0.998335 3.634618 2.038197 6.344673 2.001034 3.123127 3.075140 3.378262 2.271464 4.349648 3.358415 4.584225 5.941256 3.429339 4.340121 5.482972 4.737331 5.648665 4.413547 5.153355 5.190953 6.764525 7.582543 3.511405 4.008641 4.678279 2.859576 4.750327 4.462094 0.000000 6.174199 2.567533 4.653965 2.107591 4.844966 4.995790 4.966695 5.444036 3.915198 4.216176 6.265365 2.146652 1.105514 6.795382 4.876224 5.043888 6.848647 6.329897 7.535025 5.864246 7.137324 3.395422 2.537456 5.944915 4.270291 3.272599 6.979443 2.547437 3.093516 6.185015 0.000000 6.960761 3.385581 4.879346 2.165832 5.829578 6.072914 6.235084 6.162266 4.555430 5.736827 7.488398 2.147964 1.122737 7.383013 5.357464 6.637050 8.197601 7.827809 7.860424 5.999424 7.250897 2.691170 2.902224 7.126768 5.535663 4.880513 8.050489 2.409823 2.631190 6.731610 1.788705 0.000000 2.752443 5.082863 4.534716 6.861081 3.328277 2.743745 4.556589 2.172582 4.208989 5.605018 5.011811 6.207035 7.137222 1.095131 3.433771 6.800987 6.322928 7.116041 2.180893 3.915851 3.444473 7.145740 7.858588 2.563319 3.767091 5.703759 4.580846 6.852434 5.956754 3.199362 7.412213 8.116214 0.000000 4.612507 2.792798 4.107926 2.688085 3.645300 2.765832 4.720987 2.185305 3.318613 4.767799 6.042575 3.373043 3.491352 3.442628 1.098597 6.104526 7.144740 7.177897 3.924417 2.179448 3.446453 3.113788 3.584735 3.710391 2.454933 4.013503 6.341239 4.438093 3.288227 4.782694 3.902419 4.479968 4.343901 0.000000 5.902969 4.782947 6.223902 6.511414 4.761295 5.160247 3.446138 6.584605 5.198145 2.174223 3.917970 5.763700 5.842525 7.696858 7.042874 1.096124 3.436719 2.179954 9.000091 8.448629 9.336992 7.915300 6.629490 5.285627 4.556627 2.496402 5.010886 5.727753 6.750139 6.451427 4.930697 6.602966 7.662507 6.463953 0.000000 4.748335 6.339843 6.212193 9.142724 4.732873 5.704170 3.444048 7.066121 5.704141 3.918287 2.174988 7.538646 8.411107 7.487710 8.156098 3.437252 1.096041 2.179253 8.853982 9.426790 9.742782 10.228861 9.809971 5.365273 5.954902 5.013082 2.523348 7.328625 8.153004 5.296188 7.906771 9.209315 6.893232 8.141993 4.345924 0.000000 6.119326 6.329857 7.020159 8.645978 5.486488 6.206101 3.939328 7.708206 6.231496 3.445406 3.446029 7.418180 7.874646 8.505401 8.518775 2.182600 2.182233 1.095936 9.897145 9.909672 10.536486 9.950019 8.975978 6.021847 5.994432 4.345193 4.360048 7.201317 8.287796 6.699102 7.093261 8.614920 8.153175 8.191843 2.514391 2.515289 0.000000 4.859986 6.473461 5.762691 7.488694 5.398624 4.728499 6.825073 3.451708 5.749370 7.781422 7.403274 7.201094 8.044205 2.177048 3.922078 9.080749 8.760617 9.523517 1.096192 3.438331 2.180163 7.282230 8.535294 4.830532 5.565523 7.664529 6.931343 7.961829 6.606155 4.898913 8.594667 8.883981 2.511061 5.020603 9.870424 9.339176 10.584062 0.000000 6.105796 4.880554 5.433325 4.021193 5.594246 4.732459 6.929764 3.450785 5.130272 7.194172 8.131360 4.967926 5.090129 3.917404 2.177718 8.563802 9.365326 9.562943 3.438220 1.096663 2.178738 3.410691 4.883612 5.516278 4.765264 6.496859 8.197917 6.009810 4.355211 6.051936 5.838004 5.752306 5.012498 2.503757 8.963358 10.290284 10.606829 4.346041 0.000000 6.210149 6.399887 6.144215 6.375283 6.272391 5.465321 7.766838 3.944734 6.117792 8.416238 8.685843 6.706278 7.226720 3.444591 3.447993 9.804968 10.038454 10.548007 2.182651 2.182686 1.096222 5.771329 7.342406 5.945952 5.942065 7.979880 8.443288 7.617271 5.950775 6.105701 7.967815 7.909144 4.351746 4.351577 10.410268 10.797282 11.628068 2.514176 2.513121 0.000000 6.318631 3.634210 4.483594 2.134438 5.506150 5.311339 6.566038 4.649940 4.345003 6.553960 7.854479 2.830174 2.739624 5.580282 3.474327 7.820942 8.938879 8.930711 5.591248 3.491810 4.669625 1.103501 3.408152 6.384221 5.087731 5.737304 8.115615 3.732322 2.188074 6.026028 3.780028 3.005904 6.536201 2.972918 8.072449 9.924915 9.909266 6.559429 3.022034 5.121084 0.000000 7.376716 4.634144 5.948800 2.117765 6.422294 5.837148 7.392549 5.147849 5.535859 7.172379 8.764817 4.090766 3.413321 6.147331 3.776438 8.379497 9.776868 9.612850 6.083418 3.670792 4.985410 1.104180 2.652695 6.815046 5.392381 6.216140 9.125961 5.076345 3.767374 7.274267 4.209872 3.725875 7.174935 3.110298 8.476029 10.815895 10.548565 7.082193 2.882473 5.343529 1.779272 0.000000 7.856106 4.680189 5.913553 2.174611 6.872120 6.668315 7.694360 6.194929 5.683914 7.389101 9.032846 3.625331 2.795379 7.247051 4.968295 8.496925 9.958884 9.726248 7.288910 5.029457 6.287253 1.119748 2.810241 7.732700 6.211548 6.447160 9.443488 4.337368 3.361991 7.604861 3.720366 2.547614 8.203813 4.224085 8.528847 10.989115 10.609088 8.275810 4.359976 6.657543 1.801198 1.799713 0.000000 7.306589 4.043684 6.294161 2.123265 5.916374 5.434752 6.115958 5.706769 5.366515 5.235860 7.493468 3.974582 2.686082 7.098028 4.887625 6.012913 8.054309 7.413007 7.710863 5.741916 7.126855 3.402727 1.104250 6.249148 4.472135 4.142735 8.241208 4.704467 4.611245 7.514624 2.301422 3.291735 7.833632 3.792263 5.710893 9.149738 8.125810 8.806430 5.518300 7.882135 4.234391 3.645994 3.827632 0.000000 8.404074 4.919388 6.915265 2.181754 7.106792 6.739245 7.480695 6.734245 6.242633 6.713898 8.863510 4.293481 2.805573 8.046543 5.669582 7.531907 9.496895 8.908941 8.423799 6.193890 7.602452 2.803266 1.119435 7.667426 5.908769 5.641558 9.539262 4.949954 4.699887 8.429907 2.895828 2.816496 8.899563 4.618467 7.242759 10.583469 9.628183 9.504283 5.689498 8.180431 3.836814 3.091881 2.702811 1.801095 0.000000 7.853999 4.814618 6.805071 2.120117 6.604952 5.872104 7.153361 5.686160 6.009241 6.516920 8.566460 4.602852 3.404331 6.943934 4.546066 7.476648 9.316429 8.840551 7.244533 4.992988 6.391908 2.671346 1.104322 6.711851 5.045748 5.439586 9.169975 5.524098 4.851974 8.001505 3.569107 3.886246 7.842755 3.550499 7.301807 10.406222 9.636865 8.314985 4.486875 6.960866 3.651285 2.393841 3.137875 1.786112 1.797175 0.000000 0.3116601 0.1989861 0.1420190 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= 264 265 265 266 266 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 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= 17020 NPrTT= 86457 LenC2= 15007 LenP2D= 46774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.40D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.41532432234 -1016.45050348835 -0.035179166011 -1016.71015990771 -0.259656419359 -1015.67405400170 1.036105906005 -1016.75277826277 -1.078724261072 -1016.85505219083 -0.102273928058 -1016.85658121391 -0.001529023073 -1016.85676704257 -0.000185828664 -1016.85680534948 -0.000038306906 -1016.85645956532 0.000345784156 -1016.85645870733 0.000000857992 -1016.85646032356 -0.000001616237 -1016.85646051497 -0.000000191410 -1016.85646062007 -0.000000105092 -1016.85646062390 -0.000000003838 -1016.85646062413 -0.000000000229 -1016.85646062415 -0.000000000016 -1016.85646062415 -0.000000000001 -1016.85646062 18 1.013353513715e+03 -6.316334635458e+03 2.313484392769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.56318618e-01 1.28994899e+00 -3.28963355e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015931580 -0.030099948 -0.017157454 0.002932423 -0.005119374 -0.019000218 -0.011008135 0.001927860 0.033780714 -0.006313244 -0.000092453 -0.008204586 -0.003716446 0.001657379 0.003817230 -0.004215521 0.000581925 -0.004430569 -0.047840373 0.003833009 -0.003831648 0.038153077 -0.001154712 -0.003225541 0.008495318 0.000919420 -0.025895554 0.016580243 0.002332613 -0.022539171 0.018733792 -0.001393096 0.013296220 0.009334987 0.022160340 0.020458009 0.003655140 -0.017556262 -0.005065419 -0.009572838 -0.016341144 0.001240034 -0.011653528 0.011200034 0.001201226 0.005730216 0.000512105 -0.010174671 0.008024107 -0.001534646 0.010850121 0.013286875 0.000541549 -0.003940330 -0.005393298 -0.011438294 0.000793944 -0.006304159 0.011201453 0.001286442 -0.013096442 0.000472201 0.003479600 -0.006476638 0.001119345 -0.012570517 0.003571750 -0.006366589 -0.009015471 0.006934040 -0.004670873 0.001570457 0.006521382 0.004640482 0.002409206 -0.008189127 0.000604040 -0.000322562 -0.004210292 0.000038957 0.007661198 0.001591929 -0.000248164 0.008084860 -0.005501026 -0.000707195 0.000757594 0.007180337 -0.001333408 0.014615776 0.005690383 0.000425453 -0.001422577 -0.002412087 0.010724151 0.012201930 0.005514720 -0.003289395 -0.000047977 0.006221245 0.007344200 -0.001482069 0.002382256 0.000669965 -0.006185678 0.004750273 -0.000598576 0.004778411 0.006572492 0.000175115 -0.001181634 -0.003480456 -0.005841782 0.000618359 -0.004194896 0.005907628 0.000881550 -0.006740539 -0.000151243 0.001471395 0.001328194 -0.007539055 0.004516229 -0.001287058 0.001996639 -0.005817169 -0.005656904 0.011442953 0.009101033 0.006310345 -0.001055480 0.000637591 -0.002095796 0.014110617 0.006199911 -0.004205142 -0.000007744 -0.004198226 0.047840373 0.010259156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.89575627627 -1016.89579518470 -0.000038908431 -1016.89593726188 -0.000142077181 -1016.89593327973 0.000003982144 -1016.89593843101 -0.000005151278 -1016.89593852156 -0.000000090548 -1016.89593860717 -0.000000085610 -1016.89593861657 -0.000000009404 -1016.89593861690 -0.000000000329 -1016.89593861695 -0.000000000051 -1016.89593862 10 1.011758954815e+03 -6.265713552038e+03 2.289111736681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820593 -18.775633 -18.755013 -14.005215 -10.037857 -9.981046 -9.967915 -9.941298 -9.921858 -9.921641 -9.915123 -9.904295 -9.903682 -9.903522 -9.902353 -9.902179 -9.899612 -9.897214 -9.896587 -9.896033 -9.895353 -9.891023 -9.889848 -1.025953 -0.952427 -0.925230 -0.850581 -0.775835 -0.766413 -0.728678 -0.705133 -0.682052 -0.670079 -0.661649 -0.648609 -0.644048 -0.615473 -0.584684 -0.552288 -0.540818 -0.533761 -0.527576 -0.519121 -0.508336 -0.483828 -0.467123 -0.456337 -0.448032 -0.431508 -0.422532 -0.419431 -0.416102 -0.407500 -0.400665 -0.396972 -0.391917 -0.383178 -0.374787 -0.368679 -0.365799 -0.361057 -0.358663 -0.352709 -0.348419 -0.343483 -0.335266 -0.332297 -0.328271 -0.320020 -0.314996 -0.307745 -0.302957 -0.299345 -0.286858 -0.285197 -0.280036 -0.270243 -0.248569 -0.225065 -0.222128 -0.219654 -0.212573 -0.206802 -0.175691 -0.060619 -0.036157 -0.032182 -0.026210 -0.024688 0.037960 0.054104 0.065081 0.078125 0.086220 0.093246 0.094320 0.097420 0.104233 0.112001 0.116447 0.120379 0.130489 0.132622 0.137197 0.142098 0.143628 0.144445 0.147075 0.149869 0.154106 0.160887 0.163651 0.168743 0.174333 0.176728 0.180060 0.182357 0.187958 0.189874 0.196319 0.202981 0.207542 0.211858 0.224983 0.230176 0.231286 0.237588 0.246721 0.248150 0.259487 0.264910 0.274723 0.277837 0.281045 0.284879 0.294027 0.294954 0.302445 0.306846 0.313322 0.320633 0.323695 0.330993 0.336351 0.342647 0.347987 0.350689 0.353397 0.362387 0.364108 0.364834 0.367474 0.369418 0.373744 0.375303 0.384619 0.390878 0.392148 0.399953 0.402528 0.406363 0.412529 0.417623 0.427530 0.430958 0.432591 0.438923 0.450964 0.458186 0.460791 0.467256 0.472896 0.484647 0.491382 0.494973 0.508865 0.515479 0.522321 0.541368 0.558760 0.570919 0.584114 0.590434 0.602133 0.612147 0.626891 0.634458 0.642490 0.648323 0.663249 0.666559 0.677040 0.688011 0.695042 0.715577 0.725114 0.743935 0.745478 0.754027 0.768231 0.783442 0.810888 0.826153 0.834551 0.866311 0.875669 0.893078 0.898504 0.914925 0.921715 0.923428 0.934797 0.937278 0.951774 0.959365 0.978547 0.984583 0.997830 1.000666 1.017646 1.024145 1.027599 1.042538 1.059731 1.070561 1.075496 1.081114 1.094311 1.113391 1.122763 1.137494 1.139571 1.151597 1.155840 1.171574 1.188820 1.216658 1.221010 1.244921 1.249136 1.279301 1.312073 1.335378 1.360117 1.377510 1.410168 1.432470 1.497482 1.511586 1.530707 1.686278 1.776013 1.829588 22.285763 22.374514 22.462762 22.476419 22.539454 22.552005 22.563045 22.570626 22.580040 22.584104 22.619977 22.641078 22.664955 22.688357 22.690620 22.701726 22.705152 22.786347 22.799911 31.505977 41.510327 41.545670 41.585083 29.114955 29.117012 29.117159 22.050286 15.955235 15.958783 15.958295 15.957685 15.957803 15.957662 15.954317 15.955612 15.955235 15.956110 15.955834 15.954427 15.955370 15.954539 15.956074 15.955675 15.955971 15.954686 15.954078 2.474906 2.653962 2.662489 1.760171 1.521676 1.482137 1.593587 1.596815 1.590948 1.611372 1.602900 1.421781 1.682452 1.612684 1.597437 1.565132 1.502131 1.430926 1.528368 1.513813 1.594757 1.517004 1.177327 1.146366 1.040554 1.527670 1.284323 1.674048 1.200150 1.614028 1.335175 1.407693 1.360252 1.283660 1.447090 1.208834 1.256948 1.134911 1.261736 1.389393 1.422191 1.442617 1.250556 1.281644 1.406846 1.026971 1.585101 1.322115 1.475265 1.483623 1.493323 1.488112 2.064717 2.249617 2.257256 1.991142 1.194660 1.289082 1.335270 1.312166 1.676796 2.165034 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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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13231 0.85944 0.93929 0.93037 1.30567 1.09423 1.04894 0.49526 0.39730 0.27731 1.13238 0.85927 0.94884 0.90611 1.24667 0.97883 1.19815 0.45107 0.13883 0.39199 1.13253 0.85916 0.97334 0.87033 1.03092 1.29335 1.05156 0.37329 0.44930 0.22492 1.15939 0.83096 0.83199 0.72952 0.89365 1.18881 0.92740 0.05594 0.39403 0.08612 1.17446 0.81371 0.73610 0.61103 0.89740 0.76106 0.85302 0.05919 0.03033 0.02307 1.17427 0.81406 0.72337 0.70366 0.86766 0.95217 0.85684 0.08036 0.29294 0.13638 1.17441 0.81385 0.75213 0.43245 0.87049 0.89383 0.81593 -0.15008 -0.07946 0.09593 1.17440 0.81392 0.75401 0.41356 0.89099 0.91431 0.77457 -0.14015 -0.24199 0.18275 1.17463 0.81380 0.80365 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-0.01477 0.23749 1.17429 0.81435 0.73316 0.69196 0.82604 0.92703 0.92425 0.11523 0.20788 0.20720 1.17430 0.81434 0.73491 0.68265 0.94485 0.88992 0.83746 0.23122 0.17656 0.12134 0.50945 0.25257 0.51306 0.24828 0.51474 0.23643 0.50999 0.20273 0.51141 0.25779 0.51133 0.24574 0.46853 0.15698 0.51243 0.26154 0.50761 0.30998 0.51444 0.22598 0.50984 0.20382 0.51657 0.26135 0.51614 0.25836 0.51608 0.25683 0.51646 0.26161 0.51734 0.26723 0.51647 0.26023 0.51461 0.25145 0.51280 0.26277 0.50838 0.29644 0.51341 0.25772 0.50898 0.29956 0.51276 0.26054 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.480115 -0.252147 -0.258696 -0.097816 0.040638 -0.601709 0.380531 0.463623 0.185034 -0.359968 -0.397849 -0.259518 -0.344464 -0.380197 -0.419576 -0.248902 -0.220208 -0.242124 -0.233365 -0.242509 -0.252986 -0.621376 -0.607543 0.237985 0.238662 0.248836 0.287287 0.230801 0.242930 0.374495 0.226032 0.182406 0.259578 0.286338 0.222081 0.225499 0.227083 0.221925 0.215426 0.223302 0.233937 0.224427 0.195178 0.228873 0.191457 0.226702 0.00000 1.69885074e-01 1.80028171e+00 -2.85667571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4318 4.5759 -0.7261 4.6532 -126.8604 -118.9575 -142.2982 -2.3991 -3.0713 -1.8948 2.5116 10.4146 -12.9262 -2.3991 -3.0713 -1.8948 -13.0078 9.0172 -10.7534 -15.7511 -21.9645 -4.7811 0.4503 0.8866 9.8561 -0.2311 -5110.1369 -4054.1733 -994.6131 424.9219 -165.1320 490.8250 86.8117 -43.8390 92.5921 -1515.0706 -1162.7892 -828.6211 -24.1623 15.1610 181.0664 0 -1016.8959386 7.061E-9 8.5E-6 1.867338,7.7429631,-9.6103011,-1.7836351,-2.283467,-1.4087084 C01 [X(C19H23N1O3)] 0.1698851 1.8002817 -0.2856676 @ -0.000003183 0.000023542 -0.000012577 -0.000000334 -0.000026180 0.000014379 -0.000004569 -0.000013427 0.000008719 0.000009535 0.000030025 0.000016065 0.000001059 -0.000029420 0.000010143 -0.000006951 0.000005883 -0.000007824 -0.000001274 -0.000008294 0.000001856 0.000003549 -0.000003576 -0.000003215 0.000010050 0.000035643 -0.000024888 -0.000013494 -0.000001729 0.000000148 0.000011503 -0.000006070 -0.000007986 -0.000001869 0.000007525 0.000008499 -0.000015693 -0.000012390 -0.000013022 0.000001452 0.000002956 -0.000001747 -0.000006381 0.000004734 -0.000000913 0.000007973 -0.000002303 -0.000004035 -0.000008370 -0.000001724 -0.000005681 -0.000001187 0.000004675 -0.000009293 -0.000002688 0.000003915 -0.000002780 0.000003639 0.000005576 -0.000000713 -0.000001141 -0.000002012 0.000000901 0.000018561 -0.000008720 -0.000003427 -0.000006169 -0.000012239 0.000020190 -0.000002149 0.000001588 -0.000004941 -0.000002529 0.000000351 -0.000000402 0.000003656 0.000002176 -0.000002831 -0.000003494 -0.000000384 -0.000005881 0.000002941 -0.000004562 0.000000123 0.000002778 -0.000004892 0.000002678 0.000002013 -0.000009798 -0.000006696 0.000004311 0.000001596 0.000006357 0.000004145 -0.000001858 0.000008799 -0.000002715 0.000000274 -0.000004276 0.000000313 -0.000001063 0.000004179 -0.000002929 0.000000757 -0.000002653 -0.000000259 -0.000002262 -0.000009036 -0.000001524 -0.000003518 -0.000004380 -0.000001129 0.000001731 -0.000002800 0.000000278 0.000001987 0.000003392 -0.000000115 0.000002187 0.000000665 0.000000736 0.000002455 0.000006144 -0.000001933 0.000001809 0.000007849 0.000000336 0.000000976 0.000007624 0.000001217 0.000005827 0.000003869 0.000000699 0.000003464 0.000006185 0.000001337 0.000004767 0.000003233 290.2081999999998 AuxInfo=1/0/N:22,23,21,18,19,20,16,17,14,15,10,11,13,12,6,8,7,9,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:46OOO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s3s5;s7;s7;s2;s4s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s4;s4;s6;s6;s10;s11;s12;s12;s1;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000058866 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:22,23,21,18,19,20,16,17,14,15,10,11,13,12,6,8,7,9,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:46OOO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s3s5;s7;s7;s2;s4s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s4;s4;s6;s6;s10;s11;s12;s12;s1;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15779.inp" -scrdir="/scratch/" chk=000058866-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 000058866 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000212 0.000058 0.082423 0.025461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.116698e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1947.9469031458 276 644 276 84 84 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 0 290.2081999999998 AuxInfo=1/0/N:22,23,21,18,19,20,16,17,14,15,10,11,13,12,6,8,7,9,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:46OOO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s3s5;s7;s7;s2;s4s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s4;s4;s6;s6;s10;s11;s12;s12;s1;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655784 0.000000 2.673279 2.325641 0.000000 6.373901 3.032998 4.880599 0.000000 1.460551 2.444609 2.465696 5.179634 0.000000 2.458694 2.923280 3.573002 4.866999 1.568553 0.000000 2.460655 3.057097 3.472518 5.830516 1.547644 2.563451 0.000000 3.016347 3.397238 3.701503 4.729550 2.592175 1.520594 3.940009 0.000000 2.416875 1.373856 1.257625 4.243342 1.549916 2.561113 2.547422 3.022083 0.000000 3.797397 3.042552 4.251659 5.386261 2.588824 3.146954 1.419132 4.565726 3.165224 0.000000 2.738383 4.357595 4.240647 7.222886 2.558577 3.636808 1.415428 4.953868 3.621189 2.444319 0.000000 4.850870 1.494588 2.764562 2.521797 3.830207 4.313114 4.440493 4.461615 2.441141 4.324343 5.653962 0.000000 6.063399 2.434988 4.249762 1.479477 4.858720 4.993108 5.296701 5.146296 3.709682 4.809113 6.611200 1.527488 0.000000 3.133496 4.601183 4.277423 6.007364 3.354719 2.552564 4.742612 1.419374 3.920028 5.625199 5.463988 5.593603 6.423258 0.000000 4.181194 3.313201 4.023858 3.692639 3.527835 2.556253 4.824611 1.420129 3.399132 5.164454 6.015330 3.997165 4.406269 2.444385 0.000000 4.911317 4.327938 5.465470 6.488120 3.884344 4.451231 2.455910 5.919389 4.479688 1.411999 2.821858 5.460837 5.811126 6.925813 6.542568 0.000000 4.149425 5.334964 5.457964 8.077288 3.865498 4.810904 2.454819 6.224652 4.813413 2.822264 1.413397 6.563874 7.371418 6.797031 7.233633 2.441708 0.000000 5.059249 5.329778 5.984372 7.765398 4.390594 5.148928 2.843392 6.639885 5.169068 2.452156 2.451928 6.487946 7.032210 7.440111 7.465915 1.414535 1.413140 0.000000 4.339453 5.493180 5.036564 6.412013 4.626273 3.854407 6.082931 2.461529 4.895201 6.929332 6.822440 6.223667 6.996575 1.412740 2.825894 8.265555 8.177624 8.824866 0.000000 5.147269 4.470821 4.823731 4.320216 4.753527 3.856301 6.147679 2.460029 4.489520 6.561607 7.272133 4.840725 5.207585 2.820757 1.414485 7.948126 8.544779 8.847582 2.443508 0.000000 5.219110 5.444619 5.283561 5.695026 5.209872 4.369113 6.688835 2.848524 5.140193 7.335658 7.626400 5.904262 6.475380 2.450589 2.454086 8.719479 8.966546 9.458420 1.414725 1.413910 0.000000 6.943661 3.922102 5.232236 1.478089 5.957466 5.629247 6.857787 5.108738 4.887589 6.623493 8.213937 3.137827 2.468266 6.181025 3.862532 7.808617 9.195894 9.023944 6.266249 3.997494 5.307447 0.000000 7.486577 4.157758 6.227735 1.478634 6.184660 5.694457 6.619011 5.688932 5.451222 5.913708 8.023240 3.804193 2.454863 7.017192 4.656315 6.828478 8.718338 8.199384 7.446165 5.281006 6.693189 2.451135 0.000000 2.635154 3.947370 4.421011 5.889198 2.144212 1.105471 2.745509 2.174617 3.478795 3.421051 3.490422 5.379538 6.035936 2.741249 3.392121 4.523085 4.576952 5.015269 4.117576 4.576035 4.871004 6.678952 6.600520 0.000000 3.397668 2.681992 4.033644 4.229111 2.179805 1.102982 2.729284 2.167503 2.850995 2.770461 3.992763 4.049270 4.419032 3.434511 2.673053 4.043499 4.961692 4.989199 4.608090 4.072021 4.866458 5.194680 4.853046 1.784884 0.000000 4.205428 2.467490 4.221044 4.386269 2.799632 3.023290 2.183207 4.277744 3.035482 1.094885 3.438903 3.672712 3.906629 5.516008 4.594159 2.173185 3.917050 3.440790 6.719572 5.986787 6.923856 5.689889 4.830509 3.537733 2.337363 0.000000 2.287637 4.817959 4.187451 7.750917 2.719740 3.842908 2.159834 4.950024 3.816586 3.426121 1.093179 6.075164 7.185580 5.182173 6.131879 3.914819 2.190553 3.449901 6.485908 7.267661 7.426211 8.598691 8.673429 3.617008 4.457590 4.330716 0.000000 5.112352 2.116087 2.835392 3.468330 4.196742 4.991931 4.571981 5.300135 2.769321 4.456361 5.621434 1.105449 2.183001 6.355356 5.001338 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4.555430 5.736828 7.488398 2.147965 1.122738 7.383013 5.357464 6.637050 8.197601 7.827809 7.860424 5.999424 7.250898 2.691171 2.902224 7.126768 5.535664 4.880513 8.050490 2.409824 2.631190 6.731610 1.788706 0.000000 2.752442 5.082862 4.534716 6.861080 3.328276 2.743744 4.556588 2.172581 4.208989 5.605018 5.011811 6.207034 7.137222 1.095131 3.433771 6.800987 6.322927 7.116040 2.180893 3.915851 3.444473 7.145740 7.858588 2.563318 3.767091 5.703759 4.580845 6.852433 5.956754 3.199361 7.412213 8.116214 0.000000 4.612508 2.792798 4.107927 2.688085 3.645300 2.765832 4.720987 2.185306 3.318613 4.767799 6.042574 3.373043 3.491353 3.442628 1.098597 6.104526 7.144739 7.177897 3.924417 2.179448 3.446453 3.113788 3.584736 3.710390 2.454933 4.013503 6.341239 4.438093 3.288227 4.782694 3.902420 4.479968 4.343900 0.000000 5.902969 4.782946 6.223902 6.511414 4.761295 5.160248 3.446138 6.584605 5.198145 2.174222 3.917970 5.763701 5.842525 7.696858 7.042874 1.096124 3.436719 2.179954 9.000092 8.448629 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4.830531 5.565522 7.664529 6.931344 7.961829 6.606155 4.898913 8.594667 8.883981 2.511062 5.020603 9.870424 9.339177 10.584062 0.000000 6.105797 4.880554 5.433326 4.021193 5.594247 4.732460 6.929765 3.450786 5.130273 7.194173 8.131361 4.967926 5.090129 3.917404 2.177718 8.563803 9.365327 9.562943 3.438220 1.096663 2.178738 3.410691 4.883613 5.516278 4.765264 6.496859 8.197917 6.009811 4.355211 6.051936 5.838005 5.752306 5.012499 2.503758 8.963359 10.290285 10.606830 4.346041 0.000000 6.210148 6.399887 6.144215 6.375282 6.272391 5.465321 7.766837 3.944735 6.117792 8.416238 8.685843 6.706278 7.226720 3.444591 3.447993 9.804968 10.038454 10.548006 2.182650 2.182685 1.096222 5.771328 7.342406 5.945951 5.942065 7.979880 8.443288 7.617271 5.950775 6.105701 7.967815 7.909144 4.351746 4.351577 10.410268 10.797282 11.628068 2.514176 2.513121 0.000000 6.318631 3.634210 4.483593 2.134438 5.506150 5.311339 6.566038 4.649940 4.345002 6.553960 7.854479 2.830173 2.739624 5.580282 3.474327 7.820941 8.938878 8.930711 5.591248 3.491810 4.669626 1.103500 3.408152 6.384220 5.087731 5.737303 8.115615 3.732323 2.188074 6.026028 3.780028 3.005904 6.536200 2.972918 8.072449 9.924915 9.909266 6.559429 3.022034 5.121084 0.000000 7.376716 4.634144 5.948801 2.117766 6.422294 5.837148 7.392549 5.147849 5.535859 7.172379 8.764817 4.090766 3.413322 6.147331 3.776438 8.379497 9.776868 9.612850 6.083418 3.670792 4.985410 1.104180 2.652696 6.815046 5.392382 6.216140 9.125961 5.076346 3.767374 7.274267 4.209873 3.725876 7.174935 3.110299 8.476029 10.815895 10.548565 7.082193 2.882472 5.343529 1.779272 0.000000 7.856106 4.680189 5.913553 2.174611 6.872120 6.668315 7.694361 6.194930 5.683914 7.389101 9.032846 3.625331 2.795379 7.247051 4.968296 8.496925 9.958884 9.726249 7.288910 5.029457 6.287253 1.119748 2.810242 7.732700 6.211549 6.447161 9.443488 4.337369 3.361990 7.604861 3.720366 2.547614 8.203813 4.224085 8.528848 10.989116 10.609088 8.275810 4.359976 6.657543 1.801198 1.799713 0.000000 7.306590 4.043685 6.294161 2.123265 5.916375 5.434752 6.115959 5.706770 5.366515 5.235860 7.493467 3.974583 2.686082 7.098028 4.887625 6.012913 8.054309 7.413008 7.710863 5.741917 7.126856 3.402728 1.104250 6.249148 4.472136 4.142736 8.241208 4.704467 4.611245 7.514624 2.301422 3.291736 7.833632 3.792263 5.710893 9.149738 8.125810 8.806431 5.518301 7.882136 4.234391 3.645995 3.827633 0.000000 8.404074 4.919389 6.915265 2.181754 7.106793 6.739246 7.480696 6.734245 6.242633 6.713898 8.863510 4.293481 2.805573 8.046542 5.669582 7.531907 9.496895 8.908941 8.423798 6.193890 7.602453 2.803266 1.119435 7.667426 5.908769 5.641558 9.539263 4.949955 4.699887 8.429907 2.895829 2.816497 8.899563 4.618467 7.242760 10.583470 9.628184 9.504282 5.689498 8.180431 3.836814 3.091881 2.702811 1.801095 0.000000 7.853999 4.814618 6.805071 2.120117 6.604953 5.872105 7.153361 5.686161 6.009241 6.516921 8.566460 4.602853 3.404331 6.943934 4.546066 7.476648 9.316429 8.840552 7.244533 4.992989 6.391908 2.671346 1.104322 6.711851 5.045749 5.439586 9.169975 5.524099 4.851974 8.001505 3.569107 3.886246 7.842755 3.550499 7.301807 10.406223 9.636865 8.314985 4.486875 6.960866 3.651285 2.393841 3.137875 1.786112 1.797174 0.000000 C19H23NO3 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 0 290.2081999999998 AuxInfo=1/0/N:22,23,21,18,19,20,16,17,14,15,10,11,13,12,6,8,7,9,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:46OOO1NCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s3s5;s7;s7;s2;s4s12;s8;s8;s10;s11;s16s17;s14;s15;s19s20;s4;s4;s6;s6;s10;s11;s12;s12;s1;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3116601 0.1989861 0.1420190 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= 17020 NPrTT= 86457 LenC2= 15007 LenP2D= 46774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.40D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.49065474132 -1016.49359586165 -0.002941120325 -1016.73690146052 -0.243305598871 -1016.68458925164 0.052312208878 -1016.87797592833 -0.193386676689 -1016.89500213146 -0.017026203130 -1016.89589721237 -0.000895080914 -1016.89605040005 -0.000153187672 -1016.89606120517 -0.000010805125 -1016.89590133658 0.000159868595 -1016.89590164189 -0.000000305318 -1016.89590216237 -0.000000520481 -1016.89590242745 -0.000000265073 -1016.89590245687 -0.000000029426 -1016.89590245768 -0.000000000805 -1016.89590245774 -0.000000000067 -1016.89590245777 -0.000000000024 -1016.89590246 17 1.011759205443e+03 -6.265714338474e+03 2.289112327427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272971. 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= 38226 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= 1.61D-14 1.00D-09 XBig12= 4.21D+02 6.64D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 8.64D+01 2.80D+00. 138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.76D-01 5.62D-02. 138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 9.81D-05 6.81D-04. 87 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.92D-08 1.24D-05. 5 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.13D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.19D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 646 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.541 9.521 228.558 7.088 23.231 146.917 454.425 -0.831 419.900 16.122 77.384 266.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5576.700S 2017-05-28T06:31:05.000+02:00 -18.82059 -18.77562 -18.75499 -14.00523 -10.03785 -9.98103 -9.96793 -9.94131 -9.92186 -9.92164 -9.91511 -9.90428 -9.90368 -9.90352 -9.90235 -9.90217 -9.89960 -9.89720 -9.89658 -9.89602 -9.89535 -9.89102 -9.88984 -1.02595 -0.95242 -0.92522 -0.85059 -0.77583 -0.76640 -0.72867 -0.70513 -0.68205 -0.67007 -0.66165 -0.64861 -0.64404 -0.61547 -0.58468 -0.55228 -0.54081 -0.53376 -0.52757 -0.51912 -0.50833 -0.48382 -0.46712 -0.45635 -0.44802 -0.43151 -0.42253 -0.41943 -0.41611 -0.40750 -0.40066 -0.39697 -0.39191 -0.38317 -0.37478 -0.36867 -0.36580 -0.36106 -0.35866 -0.35271 -0.34842 -0.34348 -0.33527 -0.33229 -0.32827 -0.32001 -0.31499 -0.30774 -0.30295 -0.29934 -0.28686 -0.28519 -0.28002 -0.27024 -0.24856 -0.22505 -0.22211 -0.21965 -0.21257 -0.20680 -0.17569 -0.06060 -0.03615 -0.03217 -0.02621 -0.02468 0.03795 0.05410 0.06510 0.07812 0.08622 0.09325 0.09432 0.09743 0.10423 0.11200 0.11646 0.12038 0.13050 0.13263 0.13720 0.14210 0.14364 0.14445 0.14707 0.14987 0.15411 0.16088 0.16368 0.16875 0.17435 0.17672 0.18005 0.18235 0.18795 0.18987 0.19633 0.20299 0.20755 0.21186 0.22504 0.23018 0.23131 0.23759 0.24675 0.24816 0.25947 0.26493 0.27475 0.27786 0.28106 0.28488 0.29405 0.29497 0.30243 0.30686 0.31330 0.32065 0.32372 0.33101 0.33639 0.34266 0.34799 0.35070 0.35341 0.36241 0.36413 0.36483 0.36747 0.36942 0.37374 0.37533 0.38460 0.39089 0.39215 0.39996 0.40251 0.40636 0.41252 0.41764 0.42759 0.43097 0.43263 0.43890 0.45094 0.45817 0.46078 0.46727 0.47293 0.48465 0.49140 0.49499 0.50886 0.51546 0.52233 0.54135 0.55875 0.57093 0.58409 0.59041 0.60214 0.61212 0.62688 0.63445 0.64248 0.64831 0.66323 0.66654 0.67704 0.68805 0.69505 0.71558 0.72511 0.74393 0.74547 0.75403 0.76825 0.78348 0.81090 0.82618 0.83457 0.86632 0.87568 0.89307 0.89851 0.91493 0.92172 0.92342 0.93484 0.93727 0.95177 0.95938 0.97855 0.98460 0.99782 1.00068 1.01764 1.02415 1.02762 1.04256 1.05976 1.07055 1.07548 1.08112 1.09432 1.11338 1.12276 1.13749 1.13957 1.15162 1.15588 1.17158 1.18884 1.21667 1.22101 1.24491 1.24915 1.27931 1.31209 1.33540 1.36017 1.37749 1.41015 1.43246 1.49748 1.51159 1.53070 1.68628 1.77604 1.82961 22.28577 22.37452 22.46277 22.47641 22.53945 22.55201 22.56306 22.57063 22.58004 22.58410 22.61997 22.64109 22.66496 22.68837 22.69063 22.70173 22.70516 22.78636 22.79992 31.50597 41.51033 41.54568 41.58511 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.480280 -0.252067 -0.258694 -0.097700 0.041105 -0.601732 0.380477 0.463415 0.185000 -0.359934 -0.397788 -0.259950 -0.344499 -0.380186 -0.419556 -0.248887 -0.220252 -0.242155 -0.233315 -0.242467 -0.253029 -0.621193 -0.607814 0.237970 0.238640 0.248818 0.287218 0.230894 0.243058 0.374450 0.226096 0.182410 0.259579 0.286462 0.222075 0.225506 0.227080 0.221894 0.215412 0.223318 0.233905 0.224385 0.195132 0.228940 0.191504 0.226757 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 O O O N C C C C C C C C C C C C C C C C C C C -0.105830 -0.252067 -0.258694 -0.097700 0.041105 -0.125122 0.380477 0.463415 0.185000 -0.111116 -0.110571 0.214003 0.064007 -0.120607 -0.133095 -0.026812 0.005254 -0.015075 -0.011421 -0.027055 -0.029711 0.032230 0.039387 0.00000 7.94291146e-01 -1.64385651e+00 -1.37161134e-01 2.72540927e+02 9.52131069e+00 2.28558158e+02 7.08849823e+00 2.32307488e+01 1.46916668e+02 -6.8089 -3.3881 -0.0008 -0.0007 -0.0004 5.0041 24.9642 32.9963 33.3208 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 24.5635 32.9725 33.2087 44.2549 53.2052 54.5156 67.7917 68.1239 75.3187 124.8224 127.8484 186.2862 194.7443 213.6590 228.4392 240.9038 242.5910 260.0383 283.8581 297.6254 328.0636 344.2128 367.9550 378.4038 398.9894 406.3056 416.0844 419.8310 457.4474 478.6278 501.3280 522.8854 548.3691 593.5008 616.6130 617.0423 643.6153 698.7904 706.8091 710.6046 744.5783 751.6213 771.1748 791.2471 807.6125 829.1716 858.4376 858.7721 886.6906 920.6574 932.6204 939.3260 946.7221 980.2122 982.1706 983.6952 988.1977 990.2605 998.4316 1000.4441 1014.7881 1028.5208 1029.3867 1033.5008 1038.6314 1046.2388 1081.1595 1085.2928 1094.0857 1096.1636 1134.2609 1159.6714 1168.8274 1170.4601 1176.2709 1178.8670 1188.6443 1192.4896 1219.6393 1234.3623 1235.1422 1269.2497 1288.6803 1300.5376 1310.2498 1338.5540 1349.8017 1363.2633 1379.8795 1380.6408 1383.4554 1419.8104 1433.1837 1437.6838 1440.0531 1454.5248 1456.1052 1461.5849 1466.7723 1473.2060 1475.3482 1478.6896 1484.5648 1486.5585 1590.0200 1591.4785 1600.9558 1610.4362 1612.8739 2833.9298 2855.7323 2870.0508 3016.6210 3019.0129 3025.7844 3031.2213 3038.7938 3082.4423 3084.7083 3086.5231 3089.6097 3101.3654 3119.8250 3121.5352 3131.4761 3132.7402 3147.4004 3149.4693 3160.9346 3161.4133 3176.5860 3440.1921 3.8471 3.4515 3.4714 4.7826 3.6812 4.2845 5.3664 4.1824 4.5037 3.6851 4.8226 2.3703 1.7353 4.6863 1.3375 4.2184 4.8282 2.3995 3.2037 2.9073 3.6276 3.1269 2.4646 1.9593 2.0518 2.8725 1.7322 1.9745 3.4236 4.1609 3.2984 3.7829 5.1763 4.4269 6.2930 6.3243 5.4887 5.3992 1.9265 1.7307 2.6643 2.1523 2.3523 3.4659 3.8143 4.3656 1.2460 1.2562 2.4563 1.8141 1.4405 2.0827 3.1841 1.6163 1.4951 1.9271 3.7071 5.0402 1.4955 1.3909 2.6316 2.1832 2.1388 1.5730 3.3618 1.8774 1.6012 1.4518 1.6650 1.8291 1.4742 2.8989 1.1675 1.0583 1.5468 1.8982 1.3002 1.1871 2.3290 1.5285 1.5666 2.3924 1.4206 1.3712 1.3480 1.2573 1.3237 1.5308 2.7536 2.7128 5.1250 1.1416 2.2186 1.1306 2.0914 1.1243 1.1185 1.0582 1.0876 1.0891 2.0708 1.0650 1.0535 2.2099 6.3056 5.9267 8.7320 6.6640 5.9847 1.0702 1.0568 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