Gaussian 09 GINC-KIMIK2032 CBGUSER 000213411 EM64L-G09RevD.01 17-Nov-2017 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 290.2081999999998 0 1 AuxInfo=1/0/N:21,23,22,16,18,20,19,13,14,5,6,7,8,9,10,17,15,11,12,4,1,2,3/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46OOONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s3s11;s11;s12;s3;s13;s15;s14s16;s15;s17;s17;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-926.inp" -scrdir="/scratch/" chk=000213411.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 000213411 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 R48 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 8 9 10 11 12 15 5 6 7 8 24 25 9 26 27 10 28 29 30 31 32 33 34 35 12 13 14 16 36 18 37 17 19 18 38 20 21 39 22 40 23 41 42 43 44 23 45 46 1.4422 1.4421 1.4642 1.3681 1.3974 1.3969 1.5005 1.4999 1.4957 1.537 1.1118 1.1104 1.5375 1.1111 1.1113 1.5365 1.1122 1.1126 1.1042 1.1039 1.1039 1.1043 1.1018 1.1014 1.4225 1.3983 1.3923 1.4018 1.0858 1.4021 1.09 1.4167 1.3958 1.3947 1.0901 1.3971 1.4906 1.0879 1.3997 1.0868 1.4022 1.0892 1.0965 1.103 1.0997 1.3952 1.0886 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 12 5 5 6 4 4 4 8 8 24 4 4 4 9 9 26 4 4 4 10 10 28 1 1 1 5 5 30 1 1 1 6 6 32 2 2 2 7 7 34 2 2 12 3 3 11 11 11 16 12 12 18 3 3 17 13 13 18 15 15 20 14 14 16 15 15 22 17 17 23 17 17 17 42 42 43 19 19 23 20 20 22 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 9 11 15 6 7 7 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 12 13 13 11 14 14 16 36 36 18 37 37 17 19 19 18 38 38 20 21 21 16 39 39 22 40 40 23 41 41 42 43 44 43 44 44 23 45 45 22 46 46 112.3 118.0582 117.9586 109.9279 111.1144 111.3014 108.4743 112.9062 108.5177 109.7104 109.9726 107.2328 108.4364 108.428 112.9518 109.7426 109.7832 107.461 106.4656 114.4157 111.6431 109.875 109.1022 105.2954 110.4922 109.0017 102.4215 111.8089 112.2486 110.4445 110.6337 102.4169 108.9868 112.2038 111.7371 110.4482 101.5939 109.7955 108.4854 112.4699 113.2506 110.7765 114.3659 126.1638 119.4694 121.9325 116.9353 120.7984 119.2487 121.1183 119.6307 119.2153 119.5052 121.2778 113.5104 123.9438 122.4884 121.0736 119.0715 119.8549 117.4021 120.7927 121.802 120.1926 119.5202 120.287 118.4968 120.8218 120.6814 120.9474 119.4961 119.5565 112.3229 111.3292 110.8877 107.5064 107.8035 106.7374 120.3537 119.4725 120.1734 120.3111 119.5833 120.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 11 11 11 10 10 15 15 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 13 13 2 2 12 12 3 3 11 11 11 11 36 36 12 12 37 37 3 3 19 19 3 3 17 17 13 13 38 38 15 15 21 21 15 15 15 20 20 20 15 15 40 40 17 17 41 41 19 19 45 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 30 31 6 32 33 7 34 35 12 13 11 14 17 19 8 24 25 8 24 25 9 26 27 9 26 27 10 28 29 10 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 3 14 3 14 16 36 16 36 18 37 18 37 18 38 18 38 16 39 16 39 20 21 20 21 22 40 22 40 14 39 14 39 23 41 23 41 42 43 44 42 43 44 23 45 23 45 22 46 22 46 20 46 20 46 58.6257 -64.6155 178.3752 -58.5651 -178.3261 64.669 -172.0531 -52.8107 68.3769 173.7951 -6.5716 -67.8418 118.7467 164.5006 -18.2025 59.2435 -62.5731 178.6956 -177.0994 61.0839 -57.6474 -59.0821 -178.1858 62.83 177.37 58.2663 -60.7178 94.8613 -26.7057 -146.1648 -142.2693 96.1637 -23.2954 -58.0352 63.5615 -171.6753 65.7172 -172.6862 -47.923 -176.5706 -54.9739 69.7893 57.8305 171.525 -63.7969 176.1029 -70.2026 54.4756 -66.0003 47.6942 172.3723 -175.2341 67.445 -59.1032 -50.8196 -168.1405 65.3113 64.1442 -53.1767 -179.7249 6.4141 179.5749 -173.2458 -0.085 -179.2729 0.166 0.3434 179.7822 173.1669 -6.3721 -0.3241 -179.863 -0.1963 179.7233 -179.6437 0.276 0.4737 -179.6353 -179.9958 -0.1048 177.0881 -2.2695 -0.2534 -179.611 -176.9577 3.0607 0.1035 -179.8781 -0.2169 179.893 179.8641 -0.026 0.2575 -179.7938 179.6082 -0.4431 -144.2183 -23.5932 95.0869 36.4527 157.0778 -84.242 0.0468 179.8314 -179.9716 -0.187 -0.119 -179.9638 179.9323 0.0876 -0.0396 179.8044 -179.8227 0.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 276 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= 14509 LenP2D= 44798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.04D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00227 0.00416 0.00512 0.00574 0.00771 0.01162 0.01279 0.01556 0.01842 0.01883 0.01961 0.01976 0.01978 0.02021 0.02052 0.02089 0.02093 0.02100 0.02103 0.02112 0.02113 0.02118 0.02123 0.02135 0.02137 0.02146 0.02171 0.02417 0.03108 0.04174 0.04498 0.04971 0.05035 0.05394 0.05435 0.05465 0.05605 0.05840 0.06209 0.06282 0.07211 0.07284 0.08469 0.08625 0.08844 0.08904 0.09092 0.10804 0.10872 0.11610 0.11686 0.12600 0.13043 0.13286 0.15138 0.15767 0.15948 0.15996 0.15999 0.16000 0.16000 0.16002 0.16008 0.16021 0.16048 0.16072 0.16200 0.18328 0.19790 0.21590 0.21994 0.22011 0.22375 0.22482 0.22716 0.24363 0.24482 0.24680 0.24963 0.25180 0.26121 0.26604 0.27532 0.27908 0.28774 0.29060 0.30173 0.31540 0.32128 0.32383 0.32409 0.32452 0.32510 0.32611 0.32950 0.33120 0.33217 0.33250 0.33256 0.33356 0.33416 0.33502 0.33565 0.33770 0.34083 0.34806 0.34817 0.34896 0.34980 0.35060 0.35155 0.35229 0.35390 0.36009 0.38204 0.38428 0.40439 0.41482 0.41793 0.41945 0.44371 0.45233 0.45648 0.45715 0.45868 0.45983 0.46164 0.46312 0.47056 0.48820 0.52102 RFO step: Lambda=-4.26295519D-08. 1 2 0.00090341 0.00000036 0.00000015 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 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 2.78165 2.78344 2.78415 2.63979 2.67400 2.68686 2.81056 2.80954 2.79991 2.90537 2.11506 2.09002 2.90526 2.09038 2.11406 2.90011 2.10794 2.08741 2.10055 2.08351 2.08344 2.10055 2.09228 2.09588 2.69641 2.67561 2.65679 2.67339 2.06731 2.67403 2.06817 2.68521 2.66603 2.66688 2.06992 2.67349 2.86195 2.06833 2.66991 2.06905 2.67473 2.07256 2.08531 2.08863 2.08951 2.66956 2.07071 2.06987 1.91270 2.05825 2.09687 1.92119 1.97460 1.97745 1.91931 1.93895 1.91399 1.90473 1.90551 1.88070 1.91550 1.90235 1.94923 1.90873 1.90170 1.88580 1.92507 1.96862 1.90460 1.90651 1.88991 1.86674 1.93961 1.91529 1.84140 1.91158 1.94018 1.91474 1.94108 1.84152 1.91433 1.94052 1.91060 1.91477 1.85079 1.92861 1.91259 1.92281 1.94783 1.90108 2.02405 2.18092 2.07818 2.10983 2.06614 2.10225 2.09653 2.10007 2.08652 2.09921 2.06209 2.12187 2.00694 2.14335 2.13188 2.10392 2.08182 2.09743 2.04650 2.10082 2.13585 2.08607 2.09367 2.10344 2.08055 2.09699 2.10563 2.12396 2.06873 2.09050 1.93807 1.93554 1.94133 1.89829 1.89277 1.85521 2.09612 2.08635 2.10071 2.08735 2.09591 2.09992 1.01003 -1.10687 3.11474 -1.01384 -3.11984 1.10215 -3.11267 -1.02917 1.06582 3.12731 -0.02274 -1.18162 2.06639 2.88217 -0.30691 1.00563 -1.10493 3.10116 -3.04548 1.12715 -0.94995 -1.00625 -3.09621 1.10468 3.04644 0.95647 -1.12582 1.45586 -0.68115 -2.75324 -2.62490 1.52127 -0.55082 -1.01379 1.10529 -3.05915 1.11721 -3.04690 -0.92815 -3.11446 -0.99538 1.12337 1.01823 3.06489 -1.09995 3.10428 -1.13224 0.98611 -1.12113 0.92553 3.04388 -3.09065 1.10523 -1.00896 -0.91755 -3.00485 1.16415 1.10951 -0.97779 -3.09198 0.07835 3.11132 -3.05531 -0.02234 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0.00001 0.00004 0.00006 -0.00003 0.00007 0.00003 -0.00005 0.00004 0.00004 0.00000 -0.00004 0.00002 -0.00005 0.00001 -0.00006 0.00002 0.00007 0.00003 -0.00007 0.00028 0.00007 0.00004 -0.00004 -0.00028 -0.00010 -0.00003 -0.00001 -0.00006 0.00009 -0.00003 0.00004 -0.00004 -0.00008 -0.00003 -0.00003 0.00012 0.00006 -0.00009 0.00010 -0.00008 -0.00010 0.00015 0.00002 0.00000 -0.00005 0.00006 -0.00005 0.00008 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00006 -0.00004 -0.00010 0.00005 0.00005 0.00000 0.00003 -0.00003 -0.00001 -0.00009 0.00010 0.00003 0.00001 -0.00004 -0.00006 0.00005 0.00001 -0.00003 0.00004 -0.00001 0.00009 0.00007 0.00000 0.00000 0.00002 -0.00019 0.00002 0.00004 -0.00006 0.00003 0.00003 -0.00006 -0.00006 -0.00014 -0.00015 0.00001 0.00011 0.00011 0.00049 0.00037 0.00041 -0.00015 -0.00027 -0.00068 -0.00074 0.00076 0.00082 -0.00005 -0.00005 0.00000 -0.00004 -0.00004 0.00001 0.00000 -0.00005 0.00006 -0.00005 -0.00011 0.00000 0.00037 0.00017 0.00023 0.00045 0.00025 0.00030 0.00011 0.00013 0.00023 0.00016 0.00018 0.00027 0.00008 0.00010 0.00020 -0.00002 -0.00016 -0.00003 -0.00004 -0.00018 -0.00005 -0.00007 -0.00021 -0.00008 -0.00069 -0.00071 -0.00076 -0.00044 -0.00046 -0.00051 -0.00074 -0.00075 -0.00081 0.00009 0.00015 0.00020 0.00027 -0.00010 -0.00019 -0.00023 -0.00032 -0.00004 -0.00004 -0.00009 -0.00010 0.00002 -0.00001 0.00010 0.00007 -0.00012 -0.00004 -0.00012 -0.00003 0.00003 0.00009 -0.00002 0.00004 -0.00001 0.00000 0.00004 0.00005 0.00016 0.00008 0.00019 0.00010 0.00000 -0.00001 -0.00007 -0.00008 0.00012 0.00023 0.00004 0.00018 0.00029 0.00010 -0.00004 -0.00002 -0.00005 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 2.78171 2.78353 2.78404 2.63977 2.67400 2.68692 2.81048 2.80947 2.79969 2.90535 2.11507 2.09003 2.90521 2.09039 2.11407 2.90025 2.10799 2.08744 2.10052 2.08351 2.08344 2.10052 2.09229 2.09588 2.69642 2.67559 2.65680 2.67342 2.06730 2.67406 2.06817 2.68530 2.66597 2.66687 2.06993 2.67345 2.86186 2.06834 2.66997 2.06905 2.67478 2.07255 2.08528 2.08865 2.08956 2.66952 2.07072 2.06988 1.91274 2.05831 2.09684 1.92126 1.97463 1.97740 1.91935 1.93899 1.91398 1.90469 1.90553 1.88064 1.91552 1.90229 1.94924 1.90880 1.90174 1.88573 1.92536 1.96868 1.90464 1.90647 1.88963 1.86664 1.93958 1.91528 1.84133 1.91166 1.94015 1.91478 1.94104 1.84144 1.91430 1.94049 1.91072 1.91482 1.85070 1.92872 1.91250 1.92271 1.94798 1.90110 2.02405 2.18086 2.07824 2.10978 2.06622 2.10222 2.09650 2.10009 2.08654 2.09920 2.06215 2.12183 2.00684 2.14340 2.13193 2.10392 2.08186 2.09740 2.04649 2.10074 2.13596 2.08610 2.09369 2.10340 2.08050 2.09704 2.10564 2.12392 2.06877 2.09048 1.93816 1.93561 1.94132 1.89829 1.89279 1.85503 2.09613 2.08639 2.10065 2.08738 2.09594 2.09986 1.00997 -1.10701 3.11459 -1.01384 -3.11973 1.10225 -3.11218 -1.02880 1.06623 3.12717 -0.02301 -1.18230 2.06565 2.88293 -0.30610 1.00558 -1.10497 3.10116 -3.04552 1.12712 -0.94994 -1.00624 -3.09626 1.10474 3.04638 0.95637 -1.12582 1.45624 -0.68098 -2.75301 -2.62445 1.52152 -0.55052 -1.01368 1.10542 -3.05892 1.11736 -3.04672 -0.92787 -3.11438 -0.99528 1.12357 1.01821 3.06472 -1.09998 3.10424 -1.13243 0.98606 -1.12120 0.92532 3.04380 -3.09134 1.10453 -1.00972 -0.91799 -3.00531 1.16364 1.10877 -0.97854 -3.09279 0.07843 3.11147 -3.05511 -0.02207 -3.11697 0.01262 0.01579 -3.13780 3.04884 -0.08860 0.01313 -3.12431 -0.00067 3.13613 -3.13035 0.00644 0.00223 -3.14117 3.13953 -0.00387 3.09847 -0.04662 0.00396 -3.14113 -3.09678 0.04007 -0.00597 3.13088 -0.00849 3.13492 3.13795 -0.00183 0.00028 3.14007 -3.13773 0.00206 -3.09048 -0.97760 1.08292 0.04742 2.16030 -2.06236 0.00367 3.13952 -3.13316 0.00269 -0.00242 -3.14086 3.14099 0.00256 0.00040 3.13883 -3.13540 0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.002921 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.641531e-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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 8 9 10 11 12 15 5 6 7 8 24 25 9 26 27 10 28 29 30 31 32 33 34 35 12 13 14 16 36 18 37 17 19 18 38 20 21 39 22 40 23 41 42 43 44 23 45 46 1.472 1.4729 1.4733 1.3969 1.415 1.4218 1.4873 1.4867 1.4817 1.5375 1.1192 1.106 1.5374 1.1062 1.1187 1.5347 1.1155 1.1046 1.1116 1.1025 1.1025 1.1116 1.1072 1.1091 1.4269 1.4159 1.4059 1.4147 1.094 1.415 1.0944 1.421 1.4108 1.4113 1.0954 1.4148 1.5145 1.0945 1.4129 1.0949 1.4154 1.0968 1.1035 1.1053 1.1057 1.4127 1.0958 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 12 5 5 6 4 4 4 8 8 24 4 4 4 9 9 26 4 4 4 10 10 28 1 1 1 5 5 30 1 1 1 6 6 32 2 2 2 7 7 34 2 2 12 3 3 11 11 11 16 12 12 18 3 3 17 13 13 18 15 15 20 14 14 16 15 15 22 17 17 23 17 17 17 42 42 43 19 19 23 20 20 22 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 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120.1487 120.6438 121.6938 118.5296 119.7766 111.0433 110.8981 111.2299 108.7641 108.448 106.2958 120.0988 119.5388 120.3616 119.5962 120.0868 120.3168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 11 11 11 10 10 15 15 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 13 13 2 2 12 12 3 3 11 11 11 11 36 36 12 12 37 37 3 3 19 19 3 3 17 17 13 13 38 38 15 15 21 21 15 15 15 20 20 20 15 15 40 40 17 17 41 41 19 19 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 30 31 6 32 33 7 34 35 12 13 11 14 17 19 8 24 25 8 24 25 9 26 27 9 26 27 10 28 29 10 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 3 14 3 14 16 36 16 36 18 37 18 37 18 38 18 38 16 39 16 39 20 21 20 21 22 40 22 40 14 39 14 39 23 41 23 41 42 43 44 42 43 44 23 45 23 45 22 46 22 46 20 46 20 57.8707 -63.4191 178.4616 -58.0889 -178.7539 63.1483 -178.3427 -58.967 61.0671 179.1818 -1.303 -67.702 118.3955 165.1359 -17.5847 57.6182 -63.3076 177.6834 -174.4931 64.581 -54.4279 -57.6536 -177.3996 63.2935 174.5479 54.8019 -64.5049 83.4149 -39.0271 -157.749 -150.3957 87.1623 -31.5595 -58.086 63.3284 -175.2761 64.0111 -174.5745 -53.179 -178.4454 -57.0311 64.3644 58.3401 175.605 -63.0223 177.8624 -64.8727 56.5 -64.2361 53.0289 174.4016 -177.0812 63.3251 -57.8089 -52.5716 -172.1652 66.7008 63.5704 -56.0233 -177.1573 4.4889 178.2655 -175.0565 -1.2799 -178.5833 0.7338 0.918 -179.7649 174.6877 -5.0741 0.7577 -179.0041 -0.0392 179.6873 -179.3616 0.3649 0.1349 -179.9734 179.8884 -0.22 177.5277 -2.6766 0.2285 -179.9758 -177.4321 2.2961 -0.3447 179.3834 -0.4957 179.6133 179.7802 -0.1108 0.0164 179.9137 -179.775 0.1223 -177.0783 -56.0256 62.0446 2.7067 123.7594 -118.1705 0.2125 179.8826 -179.5142 0.1558 -0.1393 -179.9588 179.9647 0.1451 0.0225 179.8417 -179.6448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:21,23,22,16,18,20,19,13,14,5,6,7,8,9,10,17,15,11,12,4,1,2,3/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46OOONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s3s11;s11;s12;s3;s13;s15;s14s16;s15;s17;s17;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469008 0.000000 8.936531 2.730101 0.000000 2.855148 3.646718 6.174691 0.000000 2.448329 4.381499 6.824013 1.500461 0.000000 2.450775 4.735663 7.042514 1.499888 2.456659 0.000000 4.261780 2.325737 4.706049 1.495656 2.470873 2.473161 0.000000 1.442153 5.762471 8.303128 2.464854 1.537043 2.873116 3.810121 0.000000 1.442067 6.030299 8.479824 2.464218 2.870685 1.537550 3.811626 2.395342 0.000000 5.222308 1.464168 4.192381 2.429143 3.254128 3.675869 1.536546 4.483626 4.791846 0.000000 7.639280 1.368144 2.465537 4.828013 5.537784 5.961209 3.628013 6.840584 7.180436 2.429009 0.000000 8.814337 2.345461 1.397363 5.985682 6.683981 7.004671 4.634758 8.071188 8.333216 3.696859 1.422506 0.000000 7.949190 2.466745 3.724969 5.266298 5.932800 6.490010 4.363473 7.043597 7.509071 2.889904 1.398294 2.436358 0.000000 10.068899 3.640519 2.377741 7.243408 7.928982 8.295545 5.953725 9.267897 9.576966 4.871119 2.447468 1.392281 2.823364 0.000000 8.620749 2.955944 1.396922 5.914842 6.751418 6.509862 4.433943 8.205202 8.013092 4.271616 3.118088 2.394650 4.440548 3.425585 0.000000 9.327133 3.711198 4.174790 6.664341 7.309870 7.870058 5.744658 8.393597 8.875568 4.288837 2.415731 2.783086 1.401810 2.424429 5.058466 0.000000 8.780755 3.855187 2.353164 6.292808 6.987866 6.727061 4.841507 8.467441 8.258908 5.061429 4.301794 3.626445 5.681802 4.640173 1.416708 6.365467 0.000000 10.293325 4.167368 3.663170 7.530343 8.196064 8.672745 6.417003 9.404768 9.814396 5.103365 2.804989 2.410376 2.434833 1.402089 4.659464 1.394687 5.940278 0.000000 8.555761 3.203564 2.465188 5.843882 6.931584 6.275858 4.473702 8.268394 7.741690 4.271289 3.309702 2.857608 4.431335 3.748590 1.395805 5.041613 2.465689 4.767400 0.000000 8.861543 4.731016 3.633404 6.568280 7.380938 6.690952 5.232234 8.774813 8.217422 5.727460 5.328694 4.786281 6.679564 5.793461 2.404371 7.425780 1.397147 7.055267 2.810158 0.000000 9.216200 4.426903 2.737518 6.856719 7.261067 7.422001 5.437703 8.781964 8.911930 5.656171 4.842147 4.100549 6.206275 5.021327 2.528060 6.837065 1.490598 6.344209 3.823993 2.523664 0.000000 8.641559 4.230385 3.713407 6.147427 7.329091 6.244595 4.901528 8.585886 7.705314 5.057449 4.584165 4.249895 5.676761 5.125828 2.402430 6.351888 2.824786 6.123002 1.399692 2.426354 4.315219 0.000000 8.793607 4.890798 4.163230 6.500826 7.544412 6.455234 5.261722 8.832458 7.946351 5.728278 5.447992 5.038598 6.680983 5.997368 2.770776 7.423770 2.435755 7.136393 2.424736 1.402153 3.811734 1.395183 0.000000 2.756577 4.699550 6.857145 2.187686 1.111762 2.771622 2.779264 2.179720 3.320224 3.836602 5.946803 6.934957 6.539982 8.237809 6.724718 7.909987 6.734748 8.662722 7.050324 7.069879 6.867798 7.366852 7.376826 0.000000 3.404481 4.046457 6.485195 2.131318 1.110350 3.413990 2.684053 2.182033 3.862780 2.976943 5.049497 6.227455 5.325257 7.390781 6.639469 6.650186 6.979108 7.567012 6.932337 7.572013 7.134633 7.530687 7.831307 1.788942 0.000000 3.404756 4.687708 6.881477 2.130182 3.413904 1.111053 2.690922 3.862030 2.180048 3.730026 5.824481 6.811893 6.348797 8.057981 6.214579 7.674776 6.528729 8.435563 5.758212 6.377243 7.422423 5.599462 5.923156 3.788164 4.242103 0.000000 2.762663 5.051115 7.086581 2.187407 2.774018 1.111336 2.779852 3.326700 2.180783 4.222401 6.366928 7.262670 7.080896 8.612242 6.462150 8.462720 6.441863 9.142749 6.356873 6.290444 7.046863 6.204548 6.171068 2.626736 3.787651 1.791787 0.000000 4.603107 2.476909 4.452394 2.202123 2.584916 3.087687 1.112248 4.086302 4.413012 2.181765 3.824564 4.629178 4.747180 5.992249 4.254216 6.081608 4.404848 6.607977 4.619859 4.886525 4.740906 5.080330 5.203418 2.479968 2.694694 3.495867 3.031605 0.000000 4.748724 2.581632 4.584671 2.168467 3.379167 2.524746 1.112566 4.588432 4.016912 2.172019 3.832996 4.648974 4.697609 5.974098 3.999517 6.011394 4.373259 6.553332 3.812231 4.525716 5.219573 3.997755 4.351809 3.571318 3.758821 2.332849 2.711003 1.768549 0.000000 2.082340 5.878482 8.540249 2.765291 2.200666 3.312302 4.137604 1.104232 2.682002 4.485551 6.807673 8.130327 6.795825 9.235777 8.510599 8.092286 8.939173 9.212680 8.469906 9.301991 9.333025 8.859341 9.264957 3.109306 2.514910 4.106998 4.029251 4.615772 4.923381 0.000000 1.995843 6.523443 8.970474 3.442977 2.205921 3.831575 4.658810 1.103937 3.282802 5.326342 7.591374 8.787309 7.797937 9.976227 8.945598 9.121994 9.117064 10.119843 9.130112 9.463408 9.279601 9.475542 9.637162 2.476885 2.616326 4.875948 4.080410 4.732830 5.491756 1.813726 0.000000 1.995716 6.914571 9.241200 3.441894 3.828333 2.205821 4.660398 3.282778 1.103948 5.755791 8.097014 9.185310 8.490529 10.450848 8.650055 9.852563 8.791945 10.748059 8.324847 8.588698 9.483043 8.116608 8.252046 4.071884 4.875197 2.615973 2.476368 5.198023 4.686319 3.639053 3.990254 0.000000 2.082166 6.152835 8.720141 2.765616 3.311719 2.200306 4.140009 2.682252 1.104349 4.806906 7.163803 8.402060 7.297271 9.559447 8.318811 8.612053 8.734613 9.648280 7.935677 8.756772 9.461334 7.972840 8.388912 4.025312 4.111982 2.508037 3.109228 4.919880 4.373488 2.494153 3.638905 1.813872 0.000000 5.450498 2.109601 4.672308 2.765055 3.847486 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AuxInfo=1/0/N:21,23,22,16,18,20,19,13,14,5,6,7,8,9,10,17,15,11,12,4,1,2,3/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46OOONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s3s11;s11;s12;s3;s13;s15;s14s16;s15;s17;s17;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.590828 0.000000 9.152628 2.766932 0.000000 2.906181 3.727892 6.328632 0.000000 2.482394 4.423238 6.962376 1.487284 0.000000 2.484366 4.843481 7.246823 1.486747 2.437318 0.000000 4.318603 2.403232 4.877029 1.481650 2.477703 2.479583 0.000000 1.471988 5.814604 8.439600 2.477408 1.537454 2.870649 3.820386 0.000000 1.472935 6.134004 8.671125 2.473615 2.866432 1.537396 3.819149 2.406276 0.000000 5.293002 1.473308 4.239859 2.475513 3.200412 3.758343 1.534673 4.467397 4.874721 0.000000 7.737704 1.396915 2.472061 4.917258 5.514071 6.115126 3.721419 6.828007 7.313430 2.459657 0.000000 8.969068 2.394373 1.415021 6.117795 6.724027 7.212151 4.785036 8.112578 8.514308 3.746096 1.426881 0.000000 7.950601 2.494507 3.751382 5.300627 5.782201 6.609388 4.403434 6.901330 7.596334 2.901800 1.415873 2.450300 0.000000 10.184867 3.695592 2.422840 7.362115 7.909248 8.513611 6.097742 9.243333 9.756753 4.917234 2.458836 1.405914 2.827587 0.000000 8.991453 3.033523 1.421824 6.177752 7.041669 6.841892 4.711393 8.489746 8.325299 4.391879 3.171191 2.458534 4.507277 3.508995 0.000000 9.310927 3.764555 4.230958 6.707098 7.136244 8.017162 5.809859 8.212081 8.975853 4.315833 2.452856 2.819317 1.414697 2.441735 5.151284 0.000000 9.212369 3.940107 2.397432 6.577140 7.376763 7.046787 5.131653 8.849418 8.578792 5.186903 4.364687 3.697313 5.759654 4.730203 1.420954 6.467769 0.000000 10.344496 4.236144 3.723954 7.622178 8.095015 8.874384 6.535822 9.294023 9.969176 5.153127 2.842507 2.446410 2.454049 1.415036 4.756675 1.411251 6.044798 0.000000 9.009182 3.290057 2.487058 6.175304 7.257338 6.736502 4.812975 8.589824 8.158161 4.433817 3.367543 2.920263 4.495164 3.829985 1.410801 5.127103 2.478482 4.859773 0.000000 9.428038 4.828055 3.688818 6.930059 7.885964 7.118075 5.585377 9.276013 8.640255 5.887823 5.403124 4.868756 6.764509 5.894978 2.421140 7.533149 1.414751 7.167635 2.820265 0.000000 9.544481 4.497921 2.787974 7.058697 7.588654 7.605564 5.643112 9.106786 9.120126 5.738594 4.901221 4.169087 6.286345 5.111700 2.547287 6.944977 1.514477 6.452630 3.857930 2.567049 0.000000 9.235344 4.330981 3.759478 6.560502 7.779852 6.820409 5.305273 9.035164 8.232431 5.253286 4.655600 4.327197 5.749031 5.219647 2.435527 6.442174 2.856489 6.222624 1.412854 2.444189 4.370755 0.000000 9.443324 5.004008 4.229138 6.929179 8.082278 7.012524 5.673651 9.370199 8.475616 5.927918 5.536254 5.134385 6.773845 6.110925 2.809738 7.536483 2.471635 7.257161 2.448194 1.415405 3.870926 1.412672 0.000000 2.767663 4.741385 7.021334 2.159372 1.119239 2.737244 2.799553 2.178181 3.301541 3.766631 5.919029 6.984452 6.379631 8.224616 7.078935 7.727608 7.207662 8.557844 7.461740 7.701070 7.247269 7.939996 8.055646 0.000000 3.428661 4.067951 6.592868 2.131256 1.105992 3.399552 2.692881 2.168902 3.858772 2.881586 4.964914 6.206644 5.081137 7.287534 6.885706 6.367536 7.349687 7.363230 7.172491 8.036622 7.488809 7.881005 8.290293 1.797478 0.000000 3.431958 4.819830 7.098911 2.122434 3.394354 1.106180 2.687724 3.859784 2.171379 3.869347 6.056541 7.086846 6.594667 8.378912 6.520153 7.973225 6.759893 8.776369 6.219613 6.673037 7.516159 6.139007 6.373190 3.751208 4.232484 0.000000 2.768709 5.163350 7.325848 2.165863 2.745511 1.118715 2.809896 3.308107 2.175479 4.282099 6.518268 7.487033 7.182192 8.844249 6.877024 8.595248 6.858725 9.342707 6.935138 6.875207 7.273727 6.955371 6.926354 2.569660 3.762076 1.800542 0.000000 4.636849 2.575711 4.652908 2.172589 2.642678 3.007061 1.115472 4.131916 4.369534 2.174267 3.924692 4.791880 4.791667 6.142492 4.568761 6.148988 4.752969 6.727703 4.980519 5.303486 4.995304 5.512356 5.663677 2.523508 2.812679 3.385297 2.931127 0.000000 4.805484 2.649436 4.811225 2.118470 3.390687 2.537320 1.104611 4.583702 3.999547 2.153845 3.962851 4.864993 4.779804 6.206450 4.331801 6.144634 4.694843 6.758495 4.228431 4.907968 5.441677 4.479228 4.815270 3.649906 3.755331 2.295601 2.835693 1.784139 0.000000 2.123084 5.889711 8.615169 2.752842 2.177543 3.287106 4.099624 1.111561 2.683724 4.448746 6.759156 8.121671 6.628372 9.163370 8.697224 7.881686 9.215956 9.064449 8.664052 9.661949 9.588303 9.147425 9.636324 3.098487 2.482121 4.081219 3.999225 4.637293 4.827900 0.000000 2.061553 6.519150 9.059527 3.441842 2.191661 3.851652 4.655267 1.102544 3.333474 5.237373 7.480862 8.738803 7.516438 9.831082 9.217674 8.774425 9.529396 9.853421 9.434118 10.029394 9.638485 9.942643 10.231937 2.484547 2.550221 4.891537 4.092257 4.779859 5.503057 1.810435 0.000000 2.062435 7.004094 9.429013 3.439201 3.849618 2.191825 4.656351 3.333333 1.102509 5.827175 8.229839 9.371779 8.587196 10.647563 8.961076 9.972458 9.100639 10.924905 8.757748 9.010899 9.664344 8.672904 8.801853 4.088618 4.891408 2.556656 2.480841 5.131864 4.662936 3.669520 4.112589 0.000000 2.123210 6.210164 8.844722 2.745042 3.278251 2.176766 4.094279 2.680863 1.111562 4.864927 7.259036 8.530459 7.365429 9.691856 8.528059 8.692996 8.944934 9.771193 8.219352 9.031244 9.597783 8.327231 8.738520 3.989738 4.077019 2.480733 3.095771 4.852648 4.255767 2.476499 3.668723 1.810428 0.000000 5.466836 2.130517 4.759150 2.760697 3.706704 3.903983 2.180089 4.712387 4.863602 1.107185 2.757912 4.088374 2.859341 5.122456 4.794544 4.213450 5.736148 5.180255 4.509795 6.309909 6.491850 5.244034 6.105333 4.467418 3.463721 3.809442 4.646842 3.094237 2.466338 4.458280 5.587653 5.806019 4.618092 0.000000 5.230041 2.120397 4.722199 2.739430 2.937873 4.195389 2.199680 4.150546 5.104465 1.109089 2.759337 4.091475 2.860522 5.116952 5.143386 4.207765 5.929223 5.170720 5.339660 6.766803 6.268598 6.269646 6.927937 3.554178 2.262918 4.541629 4.705347 2.579104 3.092875 4.097759 4.750798 6.138255 5.083338 1.803447 0.000000 7.208960 2.775907 4.647850 4.733428 5.153174 6.082282 4.112220 6.114763 6.903091 2.585583 2.183027 3.447615 1.093972 3.921480 5.273347 2.173619 6.463721 3.439874 5.172400 7.381472 7.008282 6.304247 7.325804 5.888917 4.428932 6.133391 6.763814 4.653265 4.605523 5.728851 6.733535 7.930457 6.582799 2.355139 2.356722 0.000000 11.104831 4.544628 2.611706 8.264406 8.821122 9.356616 6.933923 10.200647 10.659244 5.864409 3.437413 2.150852 3.921621 1.094429 3.645234 3.445092 4.709124 2.195875 4.078372 5.866499 4.989257 5.389633 6.164173 9.054985 8.228872 9.191145 9.611496 6.885747 6.969766 10.173879 10.777579 11.513655 10.642882 6.114529 6.106334 5.015562 0.000000 9.658545 4.658849 5.326050 7.219674 7.572916 8.556999 6.495687 8.500204 9.373767 4.964566 3.439978 3.914655 2.171845 3.437373 6.226815 1.095357 7.553036 2.178387 6.119920 8.593575 8.031484 7.389567 8.536798 8.256445 6.748919 8.540603 9.218873 6.914254 6.888229 8.050576 9.023135 10.397893 8.989961 4.731434 4.724368 2.489925 4.358971 0.000000 11.378832 5.330209 4.598630 8.687741 9.130023 9.950232 7.625315 10.295581 11.017816 6.226195 3.937005 3.436171 3.447585 2.178792 5.636488 2.181366 6.896868 1.094516 5.715727 8.013704 7.258767 7.044129 8.091237 9.604001 8.360625 9.843655 10.433166 7.813860 7.844777 10.026646 10.827081 11.982094 10.784105 6.210499 6.197289 4.344660 2.534710 2.517612 0.000000 9.087135 3.201804 2.742616 6.217191 7.301483 6.908448 4.937237 8.567108 8.236543 4.258675 2.942234 2.618336 3.812163 3.326140 2.177332 4.321843 3.464514 4.126782 1.094897 3.915078 4.724341 2.184467 3.444217 7.654839 7.117032 6.389711 7.266970 5.274789 4.451717 8.505527 9.426579 8.911192 8.158391 4.135511 5.107835 4.500493 3.728148 5.247816 4.958581 0.000000 9.807849 5.697615 4.559455 7.494850 8.378010 7.551439 6.214426 9.752629 9.061235 6.693367 6.358693 5.822542 7.745439 6.845036 3.415119 8.537543 2.164842 8.152533 3.917017 1.096752 2.767564 3.437654 2.179011 8.063389 8.602224 7.148710 7.158767 5.806674 5.549937 10.235572 10.459277 9.340711 9.555767 7.189428 7.537045 8.340752 6.754595 9.607235 8.987896 5.011822 0.000000 9.854220 5.390296 3.879906 7.549178 8.056690 7.926850 6.204845 9.543940 9.435797 6.520384 5.928673 5.260396 7.325968 6.209920 3.463795 8.033000 2.170606 7.555645 4.647632 2.673869 1.103499 4.889218 4.086522 7.595064 8.067948 7.840457 7.457336 5.479329 5.942382 10.115853 10.049979 9.878561 10.007516 7.295083 7.071213 7.997534 6.048824 9.117636 8.354628 5.606366 2.413500 0.000000 8.787976 3.949446 2.730897 6.367660 6.738482 7.022274 4.995227 8.266906 8.496365 5.095449 4.455592 3.939644 5.805358 4.986096 2.838319 6.560300 2.170115 6.220969 4.184878 3.312705 1.105255 4.867502 4.522927 6.358181 6.581702 7.076146 6.681832 4.233903 4.987967 8.780566 8.727783 9.100872 8.999703 5.968187 5.491783 6.444018 5.038864 7.616394 7.086879 4.925940 3.567423 1.795537 0.000000 10.451928 5.002974 2.777268 7.902919 8.382201 8.559132 6.463473 9.915365 10.062818 6.350630 5.117920 4.135754 6.427195 4.804784 2.883508 6.872888 2.174635 6.181934 4.218474 3.285506 1.105723 4.876563 4.507155 8.079305 8.168286 8.478115 8.280106 5.844022 6.324863 10.350949 10.414355 10.657522 10.492789 7.079312 6.797440 7.263277 4.474328 7.952708 6.863699 4.969755 3.516541 1.792361 1.769195 0.000000 9.479070 4.931714 4.653581 6.879222 8.199927 7.049829 5.761653 9.342821 8.362779 5.674287 5.194791 4.995869 6.107233 5.778252 3.427949 6.756390 3.952247 6.619858 2.173342 3.441112 5.466462 1.095775 2.182023 8.466148 8.340828 6.244992 7.299609 6.142827 4.864564 9.357574 10.311411 8.758667 8.345004 5.455166 6.725456 6.577480 5.996085 7.611471 7.393005 2.511181 4.348112 5.967279 5.941974 5.950281 0.000000 9.835011 5.959051 5.324058 7.493752 8.703598 7.375552 6.354588 9.911407 8.782560 6.754708 6.556080 6.210963 7.757176 7.169461 3.905046 8.539522 3.458487 8.288192 3.442467 2.181173 4.746943 2.181174 1.095328 8.656388 9.018574 6.647417 7.247405 6.381419 5.404438 10.192768 10.801881 8.982250 9.061351 6.867888 7.790977 8.250898 7.205634 9.513791 9.106407 4.353147 2.509178 4.770405 5.434107 5.406199 2.519440 0.000000 0.3201056 0.1357872 0.1065890 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= 265 265 265 265 265 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 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= 14357 LenP2D= 44136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.47D-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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.50046776743 -1016.59355120856 -0.093083441134 -1016.77426181916 -0.180710610597 -1016.26352098124 0.510740837920 -1016.79122457097 -0.527703589728 -1016.84803198098 -0.056807410010 -1016.84849294253 -0.000460961558 -1016.84850654562 -0.000013603086 -1016.84851039582 -0.000003850198 -1016.84830132100 0.000209074821 -1016.84830199587 -0.000000674869 -1016.84830182454 0.000000171329 -1016.84830218487 -0.000000360336 -1016.84830219507 -0.000000010191 -1016.84830219599 -0.000000000925 -1016.84830219618 -0.000000000193 -1016.84830219623 -0.000000000045 -1016.84830220 17 1.012611807602e+03 -6.144554014980e+03 2.227862970021e+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. 2.93163076e-01 2.63124177e-01 -4.13910026e-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 0.012396756 -0.010291584 0.010298439 0.002018071 -0.005186494 0.003928091 0.001808711 0.004704399 0.001811077 -0.006170732 -0.015365062 0.011378794 0.001610068 0.010122681 -0.008086579 0.002378723 0.005280980 -0.010467146 0.009065819 0.006408897 -0.010264716 0.001620894 0.002824371 0.010393934 -0.001251477 -0.011499152 -0.001256754 -0.010728747 -0.011408659 0.009299174 -0.014205164 -0.001902525 0.003227467 -0.002974482 0.009690806 -0.000176825 0.004629097 0.001369792 -0.002456232 -0.003270690 0.002520044 -0.000333269 -0.003847568 -0.008282623 0.013045662 0.005623304 0.008773474 -0.005975551 0.001926431 0.001169701 -0.004423570 -0.008993885 0.007593891 -0.004002170 0.001160380 0.003397366 -0.004212878 -0.000051793 -0.006120488 0.000705381 0.000951505 0.009899072 0.011041245 0.002078890 -0.000566249 -0.010075021 -0.001098416 -0.012064925 -0.000021846 -0.001127246 -0.004027248 0.000438326 0.001062878 -0.001710669 -0.000529000 0.001457352 0.001265396 0.002149808 0.000073689 -0.000455801 0.003912529 0.003213243 0.001723860 0.000738250 0.004823718 0.004076737 -0.000523315 -0.002133278 0.006054786 -0.001689904 -0.002940382 0.006941796 0.000383835 -0.004156038 -0.000610617 -0.006335530 -0.003009152 0.001381715 -0.005745102 0.003826238 -0.001139736 -0.001874741 0.006177400 0.001258787 0.000454439 0.005623616 -0.000057897 -0.000506176 -0.002165998 -0.001279153 0.001609658 0.001290487 0.003008922 -0.001805280 -0.002550133 0.003610868 -0.001911549 0.000417488 0.003961421 -0.003475581 -0.000659466 -0.002935975 0.004162895 0.000779170 -0.005373734 0.002283747 -0.000707988 -0.000362203 -0.000556580 -0.004734109 0.000588098 0.001955694 0.000755247 -0.001390873 -0.004683857 0.000007569 -0.005596192 -0.001829275 0.015365062 0.005432464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.86059046777 -1016.86060657527 -0.000016107495 -1016.86060640058 0.000000174688 -1016.86060666607 -0.000000265487 -1016.86060667503 -0.000000008969 -1016.86060667888 -0.000000003846 -1016.86060667904 -0.000000000163 -1016.86060667905 -0.000000000002 -1016.86060668 8 1.011786209461e+03 -6.085819854115e+03 2.198956585316e+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. (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 -18.797368 -18.794472 -18.760448 -14.001803 -9.972063 -9.965121 -9.958097 -9.956944 -9.942197 -9.941191 -9.928789 -9.927396 -9.926498 -9.913322 -9.912338 -9.910883 -9.907863 -9.907806 -9.900323 -9.898466 -9.897607 -9.895067 -9.881727 -0.984213 -0.966684 -0.934051 -0.846507 -0.783845 -0.767524 -0.710487 -0.702063 -0.697773 -0.685490 -0.670772 -0.655813 -0.624210 -0.610493 -0.590343 -0.573766 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0.329358 0.334496 0.346270 0.348070 0.355052 0.358751 0.359617 0.366947 0.368855 0.369889 0.372654 0.375876 0.380100 0.385161 0.389646 0.394594 0.399552 0.400730 0.405099 0.412558 0.415597 0.420588 0.422869 0.433791 0.436062 0.445638 0.451876 0.457998 0.460691 0.466032 0.478728 0.484065 0.501531 0.505496 0.517567 0.526948 0.545404 0.547934 0.551033 0.583170 0.593941 0.609828 0.619790 0.620627 0.633279 0.642597 0.654451 0.668885 0.671080 0.684310 0.705800 0.725427 0.750794 0.758808 0.772460 0.788647 0.833008 0.852851 0.880075 0.889304 0.891061 0.894772 0.901897 0.910132 0.917849 0.920536 0.931699 0.937092 0.944451 0.959530 0.965652 0.979261 0.982414 0.989730 1.007448 1.008915 1.039664 1.051095 1.067508 1.075448 1.080437 1.093254 1.101268 1.104459 1.116634 1.127897 1.133510 1.145032 1.146384 1.162593 1.183927 1.194095 1.208369 1.217153 1.221694 1.233552 1.240550 1.273357 1.299948 1.335102 1.380622 1.389202 1.468630 1.476343 1.487034 1.539475 1.704260 1.813749 1.837235 22.280150 22.313166 22.459279 22.521081 22.530513 22.542486 22.546000 22.578002 22.587895 22.591200 22.637175 22.641471 22.647676 22.650288 22.664250 22.665886 22.704742 22.769566 22.792208 31.523285 41.520889 41.568949 41.594567 29.115761 29.115502 29.118336 22.049682 15.955540 15.955512 15.958113 15.956056 15.958529 15.958478 15.957102 15.957449 15.957689 15.954635 15.955856 15.954563 15.956087 15.955076 15.956168 15.954395 15.955273 15.956176 15.956089 2.469096 2.609224 2.388620 1.830993 1.564073 1.553306 1.614859 1.503780 1.591371 1.635265 1.718271 1.738594 1.709799 1.520476 1.538879 1.571238 1.664223 1.507959 1.479559 1.551102 1.344875 1.409223 1.507011 1.212660 1.149013 1.312583 1.434893 1.318790 1.157005 1.291014 1.393577 1.371915 1.260903 1.269090 1.278186 1.065140 1.305290 1.384908 1.395556 1.316026 1.607112 1.357566 1.306748 1.337717 1.358397 1.488493 1.250464 1.259355 1.434115 1.402320 1.759629 1.837220 1.499885 1.606643 2.040846 1.346076 1.178412 2.216808 1.721381 1.674652 1.702855 1.478908 1.571672 1.456066 1.583864 2.139367 1.957973 1.630477 1.250151 1.487062 1.421181 1.542250 1.525407 1.635029 1.561085 1.201372 1.318015 1.471229 1.422651 1.359873 1.381256 1.198340 1.283848 1.332536 1.335290 1.309348 1.222722 1.190299 1.454377 1.458097 1.206053 1.598668 1.641484 1.405006 1.160040 1.372659 1.631846 1.808113 1.674603 1.131890 1.366352 1.383001 1.399692 1.573983 1.179699 1.301916 1.097130 1.395816 1.259035 1.634245 1.385063 1.788209 1.509535 1.409055 1.236899 1.411734 1.593247 1.435412 1.687414 1.680864 1.924546 1.714322 1.758836 1.706545 1.695046 1.589324 1.742842 1.602181 2.359643 1.720299 1.649772 2.110230 2.001083 1.596553 1.786202 2.048300 1.870695 1.896634 1.757769 1.938779 1.865352 2.084637 1.780574 1.985994 1.903642 1.775085 2.125970 2.184814 1.926498 2.145633 1.964349 1.827046 1.790917 2.051031 2.090801 1.935311 2.021586 1.970006 1.986074 2.049487 1.918461 2.228972 2.983605 1.938568 2.454907 2.824156 2.215987 2.104668 2.275721 2.057399 2.361975 2.841344 2.621703 2.515414 2.448130 2.491336 2.410981 2.728335 2.675679 2.757472 2.914968 2.886987 3.019484 2.842988 2.916063 2.946606 2.882356 2.939114 2.892522 2.947800 2.901447 2.902884 2.873843 2.987233 2.970343 2.903926 2.858728 2.894941 2.765588 2.611749 2.696120 2.657543 2.744483 2.730337 2.664652 2.711490 2.698165 2.767126 2.758090 2.644816 2.686476 2.786798 2.720885 2.779490 2.734151 2.717933 2.642789 2.876671 2.887921 2.771037 2.895833 3.200901 3.103778 3.002248 3.110884 2.933378 3.489141 5.181290 5.455532 5.505961 57.407521 57.408599 57.403476 57.404813 57.408267 57.408902 57.412543 57.406748 57.405384 57.374451 57.395222 57.387052 57.390224 57.393705 57.396604 57.395113 57.396292 57.382595 57.383568 80.072566 105.847475 105.841234 105.839369 1.011786209461D+03 PT6180.100S 2017-11-17T03:58:20.000+01:00 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 -0.235723 -0.250185 -0.298810 -0.111879 -0.351010 -0.358934 -0.374062 -0.321506 -0.318976 -0.311952 0.270830 0.163765 -0.360240 -0.354493 0.222970 -0.236855 0.298108 -0.230760 -0.350047 -0.361292 -0.813660 -0.247691 -0.255887 0.205601 0.205426 0.213715 0.200290 0.218830 0.234041 0.195094 0.214390 0.213897 0.194731 0.227348 0.221718 0.256122 0.262376 0.227379 0.232313 0.259421 0.236434 0.219092 0.259310 0.236676 0.227937 0.226149 0.00000 -9.96512 -9.95810 -9.95694 -9.94220 -9.94119 -9.92879 -9.92740 -9.92650 -9.91332 -9.91234 -9.91088 -9.90786 -9.90781 -9.90032 -9.89847 -9.89761 -9.89507 -9.88173 -0.98421 -0.96668 -0.93405 -0.84651 -0.78385 -0.76752 -0.71049 -0.70206 -0.69777 -0.68549 -0.67077 -0.65581 -0.62421 -0.61049 -0.59034 -0.57377 -0.56866 -0.53823 -0.53185 -0.52062 -0.50775 -0.49189 -0.47385 -0.44978 -0.44453 -0.43209 -0.43076 -0.42351 -0.41839 -0.41787 -0.41442 -0.40989 -0.39637 -0.38714 -0.38301 -0.36768 -0.36608 -0.36071 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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 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 1.13243 0.85935 0.95029 0.90154 1.21932 0.99873 1.18213 0.42859 0.20833 0.36546 1.13231 0.85935 0.94275 0.91233 1.01064 1.15580 1.26740 0.19120 0.35185 0.43451 1.13225 0.85942 0.93624 0.91952 1.27722 0.98460 1.18974 0.43929 0.18610 0.38682 1.15939 0.83093 0.82862 0.74999 0.90770 0.96274 1.14040 0.08511 0.12607 0.31177 1.17433 0.81420 0.73439 0.60981 0.86831 0.91170 0.85577 0.05393 0.17427 0.14445 1.17434 0.81421 0.73487 0.60758 0.88907 0.80266 0.94187 0.08776 0.09402 0.20603 1.17432 0.81414 0.73219 0.64894 0.79331 0.90373 0.94224 0.04267 0.10652 0.21422 1.17441 0.81415 0.74448 0.61283 0.88482 0.73855 0.96337 0.10937 0.07755 0.19683 1.17441 0.81415 0.74455 0.61126 0.84807 0.90932 0.82871 0.08974 0.16875 0.12483 1.17443 0.81407 0.74903 0.62066 0.68466 0.93901 0.95562 0.04221 0.12707 0.19344 1.17441 0.81392 0.77322 0.29601 0.88174 0.82005 0.84479 -0.07556 0.05259 0.15391 1.17437 0.81395 0.76450 0.34814 0.90125 0.83361 0.81703 0.00726 0.03091 0.13482 1.17431 0.81413 0.74639 0.53418 0.93660 0.87678 0.82490 0.15376 0.05987 0.22049 1.17438 0.81407 0.75367 0.53907 0.93628 0.87831 0.80510 0.18782 0.05447 0.19860 1.17447 0.81386 0.77512 0.34714 0.83218 0.75000 0.94221 0.18393 -0.03818 -0.01727 1.17440 0.81412 0.75242 0.54513 0.91054 0.89017 0.80477 -0.00876 0.14217 0.21681 1.17437 0.81396 0.75465 0.39370 0.78554 0.91002 0.89414 0.19906 -0.13569 -0.10665 1.17439 0.81419 0.75231 0.52618 0.91287 0.89260 0.80803 0.02168 0.13112 0.19687 1.17433 0.81410 0.75051 0.51113 0.79880 0.93139 0.90458 0.26021 0.09575 0.10207 1.17441 0.81407 0.75335 0.54210 0.77092 0.91533 0.92217 0.25622 0.11174 0.12851 1.17419 0.81431 0.72400 0.72157 0.93011 0.93530 0.86620 0.23919 0.22828 0.15586 1.17441 0.81415 0.75381 0.53293 0.76723 0.90435 0.93243 0.24493 -0.01382 0.13000 1.17439 0.81419 0.75237 0.52056 0.77728 0.92916 0.90476 0.24590 0.13445 -0.00281 0.50899 0.29128 0.51539 0.28174 0.51381 0.27086 0.50978 0.29511 0.51030 0.28213 0.51329 0.25707 0.51201 0.29619 0.51562 0.26861 0.51564 0.26881 0.51198 0.29529 0.51303 0.26308 0.51597 0.27308 0.51606 0.23185 0.51146 0.23139 0.51570 0.25823 0.51524 0.25448 0.51298 0.23534 0.51670 0.25316 0.51165 0.27720 0.50659 0.25107 0.50695 0.25360 0.51622 0.25993 0.51617 0.26052 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 -0.246174 -0.258152 -0.311218 -0.102718 -0.341152 -0.352400 -0.372264 -0.316364 -0.313783 -0.300206 0.264933 0.174154 -0.341412 -0.341764 0.236529 -0.241783 0.316897 -0.230235 -0.342870 -0.388814 -0.789008 -0.240406 -0.250257 0.199730 0.202878 0.215337 0.195113 0.207577 0.229632 0.191804 0.215767 0.215550 0.192727 0.223893 0.210954 0.252092 0.257145 0.226076 0.230277 0.251677 0.230145 0.211153 0.242342 0.239442 0.223850 0.223306 0.00000 2.72921782e-01 3.02727418e-01 -4.82069867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6937 0.7695 -1.2253 1.6046 -151.8312 -124.4573 -132.4635 5.2977 -4.0693 -1.8920 -15.5805 11.7933 3.7872 5.2977 -4.0693 -1.8920 -135.0937 -19.7770 34.8626 -14.7793 57.3944 -11.3856 -7.8236 -12.3560 -19.6566 29.1686 -10059.9307 -3454.1867 -1116.7197 659.0794 -524.8011 385.1589 222.2445 -278.0572 358.3863 -1960.6757 -1643.4046 -760.6537 192.1481 -95.8865 199.8923 0 -1016.8606067 9.183E-9 1.706E-5 -11.5837426,8.7680582,2.8156844,3.9387282,-3.0254527,-1.406663 C01 [X(C19H23N1O3)] 0.2729218 0.3027274 -0.4820699 @ 0.000004533 0.000007397 0.000008814 0.000016119 0.000020278 -0.000011481 0.000026186 0.000008598 0.000017672 -0.000024950 -0.000002513 0.000005079 0.000002324 -0.000006668 0.000000181 0.000014712 -0.000004277 0.000009766 0.000092840 -0.000021758 -0.000002206 -0.000003755 0.000017254 -0.000007479 -0.000022698 -0.000001299 -0.000029029 -0.000034927 0.000023330 -0.000013576 0.000005789 -0.000010303 -0.000006426 -0.000026534 -0.000003042 0.000011110 0.000010840 -0.000022854 0.000003736 -0.000006768 -0.000015768 0.000004921 0.000001189 0.000000722 -0.000067033 -0.000011211 0.000010138 -0.000008587 -0.000017129 -0.000043214 0.000053247 0.000007216 0.000002120 -0.000011510 0.000003713 0.000040724 0.000031361 -0.000003750 0.000024427 0.000033614 0.000005359 -0.000028771 -0.000045321 -0.000007528 -0.000038869 0.000008312 0.000009193 0.000010061 -0.000027438 0.000001551 0.000005925 0.000002496 -0.000005125 0.000001923 -0.000002035 -0.000010382 0.000003841 0.000002136 -0.000004803 0.000000982 -0.000000815 -0.000006576 -0.000000209 0.000010535 -0.000016569 0.000004284 -0.000002651 0.000002862 -0.000001882 0.000003638 -0.000000231 -0.000001927 0.000002823 0.000000977 0.000001581 0.000009906 0.000005500 -0.000002188 0.000007415 0.000007289 -0.000009067 -0.000001482 -0.000016999 0.000006113 -0.000000295 0.000000919 0.000000668 0.000002498 -0.000000503 0.000005084 -0.000005934 -0.000003217 0.000001206 -0.000003109 -0.000001374 -0.000000252 -0.000007367 0.000001156 -0.000006471 -0.000001076 0.000002092 -0.000002243 -0.000001297 0.000005378 0.000009132 0.000005697 -0.000001760 0.000014345 0.000012515 -0.000001237 0.000015842 0.000007069 -0.000000386 -0.000008321 0.000001943 0.000000675 -0.000004079 -0.000000339 290.2081999999998 AuxInfo=1/0/N:21,23,22,16,18,20,19,13,14,5,6,7,8,9,10,17,15,11,12,4,1,2,3/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46OOONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s3s11;s11;s12;s3;s13;s15;s14s16;s15;s17;s17;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000213411 EM64L-G09RevD.01 17-Nov-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:21,23,22,16,18,20,19,13,14,5,6,7,8,9,10,17,15,11,12,4,1,2,3/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46OOONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s3s11;s11;s12;s3;s13;s15;s14s16;s15;s17;s17;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1772.inp" -scrdir="/scratch/" chk=000213411-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 000213411 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| 0.000154 0.000053 0.095641 0.025479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.230775e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1858.2164166736 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:21,23,22,16,18,20,19,13,14,5,6,7,8,9,10,17,15,11,12,4,1,2,3/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46OOONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s3s11;s11;s12;s3;s13;s15;s14s16;s15;s17;s17;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.590829 0.000000 9.152628 2.766931 0.000000 2.906181 3.727892 6.328631 0.000000 2.482395 4.423238 6.962376 1.487284 0.000000 2.484367 4.843481 7.246822 1.486747 2.437318 0.000000 4.318604 2.403233 4.877028 1.481650 2.477704 2.479583 0.000000 1.471988 5.814604 8.439600 2.477408 1.537454 2.870649 3.820386 0.000000 1.472935 6.134004 8.671124 2.473615 2.866432 1.537396 3.819149 2.406276 0.000000 5.293002 1.473308 4.239859 2.475513 3.200412 3.758343 1.534674 4.467397 4.874721 0.000000 7.737704 1.396914 2.472061 4.917257 5.514070 6.115125 3.721418 6.828007 7.313430 2.459656 0.000000 8.969068 2.394373 1.415022 6.117795 6.724026 7.212150 4.785035 8.112578 8.514307 3.746096 1.426881 0.000000 7.950601 2.494507 3.751382 5.300627 5.782201 6.609388 4.403434 6.901330 7.596334 2.901799 1.415874 2.450300 0.000000 10.184867 3.695591 2.422840 7.362115 7.909248 8.513610 6.097742 9.243333 9.756752 4.917234 2.458836 1.405914 2.827587 0.000000 8.991453 3.033523 1.421824 6.177751 7.041669 6.841892 4.711393 8.489745 8.325298 4.391878 3.171190 2.458534 4.507277 3.508994 0.000000 9.310928 3.764555 4.230959 6.707099 7.136245 8.017162 5.809860 8.212082 8.975854 4.315833 2.452857 2.819317 1.414698 2.441735 5.151284 0.000000 9.212369 3.940108 2.397432 6.577140 7.376764 7.046787 5.131653 8.849418 8.578792 5.186904 4.364687 3.697313 5.759655 4.730204 1.420955 6.467769 0.000000 10.344497 4.236144 3.723954 7.622178 8.095015 8.874384 6.535822 9.294023 9.969176 5.153127 2.842508 2.446410 2.454049 1.415035 4.756675 1.411251 6.044798 0.000000 9.009182 3.290058 2.487058 6.175304 7.257339 6.736502 4.812976 8.589824 8.158161 4.433817 3.367543 2.920264 4.495164 3.829985 1.410801 5.127103 2.478482 4.859773 0.000000 9.428039 4.828055 3.688818 6.930059 7.885965 7.118075 5.585377 9.276013 8.640255 5.887823 5.403124 4.868757 6.764510 5.894978 2.421140 7.533149 1.414751 7.167635 2.820266 0.000000 9.544481 4.497920 2.787974 7.058696 7.588654 7.605564 5.643111 9.106786 9.120125 5.738594 4.901220 4.169088 6.286345 5.111700 2.547287 6.944977 1.514476 6.452629 3.857930 2.567050 0.000000 9.235344 4.330981 3.759478 6.560502 7.779852 6.820409 5.305273 9.035164 8.232431 5.253287 4.655600 4.327197 5.749032 5.219647 2.435527 6.442175 2.856489 6.222625 1.412855 2.444189 4.370755 0.000000 9.443324 5.004008 4.229137 6.929179 8.082278 7.012524 5.673651 9.370199 8.475616 5.927919 5.536253 5.134385 6.773845 6.110924 2.809738 7.536483 2.471635 7.257161 2.448194 1.415406 3.870926 1.412672 0.000000 2.767663 4.741385 7.021333 2.159372 1.119239 2.737244 2.799553 2.178180 3.301541 3.766631 5.919028 6.984451 6.379631 8.224616 7.078935 7.727609 7.207663 8.557844 7.461741 7.701071 7.247270 7.939996 8.055646 0.000000 3.428661 4.067952 6.592868 2.131256 1.105992 3.399552 2.692882 2.168903 3.858772 2.881586 4.964913 6.206643 5.081137 7.287534 6.885706 6.367537 7.349687 7.363230 7.172491 8.036623 7.488809 7.881005 8.290294 1.797478 0.000000 3.431959 4.819831 7.098911 2.122434 3.394355 1.106180 2.687724 3.859784 2.171379 3.869348 6.056540 7.086846 6.594667 8.378912 6.520153 7.973226 6.759893 8.776370 6.219613 6.673037 7.516159 6.139006 6.373190 3.751209 4.232485 0.000000 2.768709 5.163351 7.325849 2.165863 2.745512 1.118714 2.809897 3.308106 2.175478 4.282100 6.518268 7.487033 7.182193 8.844250 6.877025 8.595249 6.858726 9.342708 6.935139 6.875208 7.273727 6.955371 6.926355 2.569661 3.762076 1.800542 0.000000 4.636850 2.575712 4.652907 2.172588 2.642678 3.007060 1.115472 4.131916 4.369534 2.174267 3.924692 4.791880 4.791668 6.142492 4.568761 6.148989 4.752969 6.727703 4.980519 5.303487 4.995304 5.512356 5.663677 2.523508 2.812679 3.385297 2.931128 0.000000 4.805485 2.649436 4.811225 2.118470 3.390687 2.537320 1.104612 4.583702 3.999547 2.153845 3.962851 4.864993 4.779804 6.206449 4.331801 6.144635 4.694843 6.758496 4.228431 4.907968 5.441677 4.479227 4.815269 3.649907 3.755332 2.295601 2.835693 1.784139 0.000000 2.123084 5.889711 8.615168 2.752842 2.177543 3.287106 4.099624 1.111561 2.683724 4.448745 6.759155 8.121670 6.628371 9.163370 8.697223 7.881686 9.215955 9.064449 8.664052 9.661949 9.588302 9.147424 9.636324 3.098486 2.482121 4.081219 3.999224 4.637293 4.827900 0.000000 2.061553 6.519150 9.059526 3.441842 2.191660 3.851653 4.655267 1.102544 3.333474 5.237372 7.480862 8.738803 7.516437 9.831081 9.217673 8.774426 9.529396 9.853421 9.434119 10.029394 9.638485 9.942643 10.231937 2.484547 2.550220 4.891537 4.092257 4.779859 5.503058 1.810435 0.000000 2.062436 7.004095 9.429013 3.439201 3.849619 2.191826 4.656351 3.333334 1.102509 5.827175 8.229839 9.371779 8.587196 10.647563 8.961076 9.972459 9.100639 10.924906 8.757748 9.010899 9.664344 8.672903 8.801853 4.088618 4.891409 2.556656 2.480841 5.131864 4.662936 3.669521 4.112590 0.000000 2.123210 6.210165 8.844721 2.745043 3.278252 2.176766 4.094279 2.680863 1.111562 4.864927 7.259035 8.530458 7.365429 9.691856 8.528058 8.692996 8.944934 9.771194 8.219352 9.031244 9.597783 8.327231 8.738520 3.989738 4.077020 2.480733 3.095771 4.852648 4.255767 2.476499 3.668723 1.810427 0.000000 5.466836 2.130518 4.759150 2.760697 3.706704 3.903983 2.180089 4.712387 4.863602 1.107186 2.757912 4.088374 2.859341 5.122456 4.794543 4.213450 5.736149 5.180255 4.509795 6.309910 6.491850 5.244034 6.105333 4.467419 3.463722 3.809442 4.646842 3.094238 2.466338 4.458279 5.587653 5.806019 4.618092 0.000000 5.230041 2.120397 4.722199 2.739429 2.937873 4.195388 2.199680 4.150545 5.104464 1.109089 2.759338 4.091475 2.860523 5.116952 5.143386 4.207766 5.929224 5.170721 5.339660 6.766803 6.268598 6.269647 6.927937 3.554177 2.262917 4.541628 4.705347 2.579104 3.092875 4.097758 4.750797 6.138254 5.083338 1.803447 0.000000 7.208960 2.775907 4.647850 4.733428 5.153174 6.082282 4.112220 6.114763 6.903091 2.585583 2.183027 3.447615 1.093972 3.921480 5.273347 2.173620 6.463722 3.439875 5.172401 7.381473 7.008282 6.304247 7.325804 5.888917 4.428932 6.133391 6.763814 4.653266 4.605523 5.728851 6.733534 7.930457 6.582799 2.355139 2.356723 0.000000 11.104832 4.544628 2.611707 8.264406 8.821122 9.356616 6.933924 10.200647 10.659245 5.864409 3.437414 2.150853 3.921621 1.094430 3.645235 3.445092 4.709124 2.195875 4.078372 5.866500 4.989257 5.389634 6.164173 9.054985 8.228873 9.191146 9.611497 6.885748 6.969766 10.173879 10.777579 11.513655 10.642883 6.114530 6.106334 5.015563 0.000000 9.658544 4.658848 5.326050 7.219674 7.572915 8.556998 6.495686 8.500204 9.373767 4.964565 3.439978 3.914655 2.171844 3.437373 6.226814 1.095356 7.553037 2.178387 6.119920 8.593575 8.031484 7.389567 8.536798 8.256445 6.748918 8.540603 9.218873 6.914254 6.888229 8.050575 9.023134 10.397893 8.989961 4.731433 4.724368 2.489924 4.358971 0.000000 11.378833 5.330209 4.598630 8.687741 9.130023 9.950232 7.625315 10.295581 11.017816 6.226195 3.937006 3.436171 3.447586 2.178792 5.636488 2.181366 6.896869 1.094516 5.715727 8.013705 7.258767 7.044129 8.091237 9.604001 8.360626 9.843655 10.433166 7.813860 7.844777 10.026646 10.827081 11.982094 10.784105 6.210499 6.197290 4.344660 2.534710 2.517613 0.000000 9.087136 3.201804 2.742616 6.217190 7.301483 6.908448 4.937237 8.567107 8.236542 4.258675 2.942234 2.618336 3.812164 3.326140 2.177332 4.321843 3.464515 4.126782 1.094897 3.915079 4.724341 2.184467 3.444217 7.654839 7.117032 6.389710 7.266971 5.274790 4.451717 8.505527 9.426579 8.911192 8.158391 4.135511 5.107835 4.500493 3.728149 5.247816 4.958581 0.000000 9.807849 5.697615 4.559455 7.494849 8.378010 7.551439 6.214426 9.752629 9.061235 6.693367 6.358692 5.822543 7.745440 6.845036 3.415119 8.537543 2.164842 8.152533 3.917018 1.096752 2.767565 3.437654 2.179012 8.063389 8.602224 7.148709 7.158767 5.806674 5.549936 10.235572 10.459277 9.340711 9.555766 7.189428 7.537045 8.340752 6.754595 9.607235 8.987896 5.011822 0.000000 9.854220 5.390295 3.879905 7.549177 8.056689 7.926849 6.204844 9.543940 9.435796 6.520383 5.928672 5.260396 7.325968 6.209919 3.463795 8.033000 2.170605 7.555645 4.647631 2.673868 1.103498 4.889218 4.086522 7.595064 8.067947 7.840456 7.457336 5.479328 5.942381 10.115853 10.049978 9.878561 10.007515 7.295083 7.071213 7.997534 6.048824 9.117635 8.354627 5.606366 2.413500 0.000000 8.787976 3.949446 2.730897 6.367660 6.738483 7.022274 4.995227 8.266907 8.496365 5.095449 4.455592 3.939644 5.805359 4.986096 2.838319 6.560300 2.170115 6.220969 4.184878 3.312706 1.105255 4.867502 4.522927 6.358182 6.581703 7.076146 6.681834 4.233903 4.987968 8.780566 8.727783 9.100873 8.999703 5.968188 5.491784 6.444019 5.038864 7.616394 7.086879 4.925940 3.567423 1.795537 0.000000 10.451928 5.002974 2.777268 7.902918 8.382201 8.559132 6.463472 9.915365 10.062817 6.350629 5.117920 4.135754 6.427195 4.804784 2.883508 6.872888 2.174635 6.181934 4.218474 3.285506 1.105722 4.876563 4.507155 8.079305 8.168286 8.478114 8.280107 5.844022 6.324862 10.350948 10.414355 10.657522 10.492789 7.079312 6.797440 7.263277 4.474329 7.952708 6.863699 4.969755 3.516540 1.792360 1.769194 0.000000 9.479071 4.931714 4.653581 6.879221 8.199927 7.049828 5.761653 9.342821 8.362778 5.674287 5.194792 4.995870 6.107234 5.778253 3.427949 6.756391 3.952247 6.619859 2.173342 3.441112 5.466462 1.095774 2.182022 8.466148 8.340828 6.244991 7.299609 6.142827 4.864564 9.357573 10.311411 8.758667 8.345003 5.455166 6.725456 6.577481 5.996085 7.611471 7.393006 2.511182 4.348112 5.967278 5.941974 5.950281 0.000000 9.835012 5.959051 5.324058 7.493752 8.703599 7.375552 6.354588 9.911407 8.782560 6.754708 6.556080 6.210963 7.757177 7.169461 3.905046 8.539523 3.458487 8.288193 3.442467 2.181172 4.746943 2.181174 1.095328 8.656388 9.018575 6.647417 7.247405 6.381419 5.404437 10.192768 10.801881 8.982250 9.061351 6.867888 7.790977 8.250899 7.205635 9.513791 9.106407 4.353148 2.509178 4.770405 5.434108 5.406199 2.519439 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:21,23,22,16,18,20,19,13,14,5,6,7,8,9,10,17,15,11,12,4,1,2,3/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46OOONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s3s11;s11;s12;s3;s13;s15;s14s16;s15;s17;s17;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3201056 0.1357872 0.1065890 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= 14357 LenP2D= 44136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.47D-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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.53195293410 -1016.61566861120 -0.083715677100 -1016.78535613395 -0.169687522743 -1016.24480152522 0.540554608724 -1016.79951324533 -0.554711720101 -1016.86030151596 -0.060788270639 -1016.86075585574 -0.000454339780 -1016.86077193047 -0.000016074721 -1016.86077660862 -0.000004678152 -1016.86064737401 0.000129234608 -1016.86064794247 -0.000000568460 -1016.86064783641 0.000000106060 -1016.86064818765 -0.000000351240 -1016.86064820025 -0.000000012604 -1016.86064820077 -0.000000000518 -1016.86064820094 -0.000000000169 -1016.86064820099 -0.000000000050 -1016.86064820 17 1.011785888182e+03 -6.085818996573e+03 2.198956043516e+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=741273020. 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= 4.45D+02 9.22D+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= 8.14D+01 1.60D+00. 138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.98D-01 6.27D-02. 138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.11D-04 6.91D-04. 85 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.97D-08 1.45D-05. 5 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.32D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 9.06D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 645 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.832 -13.230 264.055 -8.151 -2.679 178.695 336.776 -25.345 470.482 -23.677 -18.021 339.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4843.400S 2017-11-17T04:18:41.000+01:00 -18.79737 -18.79448 -18.76044 -14.00181 -9.97208 -9.96512 -9.95809 -9.95698 -9.94219 -9.94118 -9.92878 -9.92739 -9.92649 -9.91333 -9.91234 -9.91089 -9.90786 -9.90783 -9.90034 -9.89850 -9.89762 -9.89508 -9.88173 -0.98422 -0.96669 -0.93405 -0.84650 -0.78384 -0.76753 -0.71048 -0.70206 -0.69778 -0.68550 -0.67077 -0.65582 -0.62421 -0.61050 -0.59034 -0.57377 -0.56867 -0.53823 -0.53185 -0.52062 -0.50774 -0.49189 -0.47385 -0.44978 -0.44452 -0.43209 -0.43076 -0.42350 -0.41838 -0.41788 -0.41443 -0.40989 -0.39637 -0.38714 -0.38302 -0.36770 -0.36608 -0.36071 -0.35859 -0.35248 -0.34986 -0.33987 -0.33716 -0.33351 -0.32937 -0.32125 -0.31751 -0.31453 -0.30572 -0.30253 -0.29167 -0.28394 -0.28022 -0.27744 -0.25869 -0.22575 -0.21337 -0.20574 -0.19891 -0.18623 -0.17644 -0.04250 -0.03357 -0.02636 -0.01922 0.02895 0.05188 0.06992 0.07868 0.08469 0.09168 0.09718 0.09971 0.10639 0.11028 0.12037 0.12201 0.12419 0.12798 0.13041 0.13153 0.13431 0.14035 0.14269 0.14638 0.14802 0.14894 0.15210 0.16029 0.16688 0.17171 0.17528 0.18431 0.18692 0.18998 0.19147 0.19476 0.19654 0.20087 0.20412 0.20868 0.21679 0.22179 0.23150 0.23437 0.24245 0.24432 0.25428 0.25917 0.26140 0.26659 0.27192 0.28098 0.28610 0.29298 0.29640 0.30177 0.30829 0.31100 0.31851 0.32448 0.32936 0.33449 0.34627 0.34805 0.35506 0.35873 0.35960 0.36693 0.36884 0.36985 0.37265 0.37586 0.38008 0.38514 0.38964 0.39453 0.39954 0.40074 0.40506 0.41255 0.41559 0.42058 0.42287 0.43376 0.43603 0.44562 0.45180 0.45797 0.46066 0.46603 0.47874 0.48402 0.50155 0.50548 0.51752 0.52694 0.54539 0.54793 0.55099 0.58317 0.59396 0.60981 0.61978 0.62056 0.63326 0.64257 0.65443 0.66886 0.67106 0.68429 0.70580 0.72543 0.75078 0.75878 0.77245 0.78862 0.83300 0.85283 0.88008 0.88929 0.89106 0.89477 0.90190 0.91012 0.91786 0.92054 0.93170 0.93708 0.94444 0.95953 0.96565 0.97925 0.98241 0.98973 1.00745 1.00890 1.03961 1.05110 1.06751 1.07543 1.08045 1.09323 1.10128 1.10445 1.11663 1.12790 1.13352 1.14502 1.14633 1.16257 1.18393 1.19406 1.20832 1.21713 1.22167 1.23357 1.24055 1.27330 1.29994 1.33509 1.38061 1.38917 1.46863 1.47635 1.48701 1.53950 1.70427 1.81372 1.83724 22.28014 22.31315 22.45929 22.52109 22.53051 22.54247 22.54601 22.57800 22.58787 22.59121 22.63717 22.64148 22.64769 22.65028 22.66424 22.66587 22.70472 22.76956 22.79218 31.52328 41.52090 41.56895 41.59456 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 -0.246184 -0.258075 -0.311233 -0.102813 -0.340563 -0.352657 -0.372364 -0.316683 -0.313439 -0.300247 0.264522 0.174260 -0.341057 -0.341855 0.236568 -0.241771 0.316890 -0.230268 -0.342752 -0.388859 -0.789034 -0.240461 -0.250269 0.199649 0.202758 0.215373 0.195130 0.207586 0.229668 0.191854 0.215808 0.215498 0.192633 0.223941 0.210957 0.252096 0.257127 0.226081 0.230283 0.251632 0.230153 0.211133 0.242350 0.239428 0.223893 0.223312 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 -0.246184 -0.258075 -0.311233 -0.102813 0.061844 0.057846 0.064891 0.090979 0.094692 0.134650 0.264522 0.174260 -0.088961 -0.084727 0.236568 -0.015689 0.316890 0.000015 -0.091120 -0.158707 -0.096123 -0.016569 -0.026957 0.00000 1.75212906e-01 4.44232284e-01 -4.12270249e-01 2.17832314e+02 -1.32296723e+01 2.64055169e+02 -8.15120773e+00 -2.67902156e+00 1.78695336e+02 -9.4650 -0.0001 0.0002 0.0007 4.5657 7.9828 18.8692 19.8328 22.3597 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 18.7138 19.7995 22.1219 35.6586 48.1550 67.3215 84.7755 107.3642 127.3299 141.9347 152.1099 174.1034 180.3560 208.5575 236.4432 246.2408 254.0577 290.6762 310.2538 330.3562 374.0453 394.5440 412.6320 434.7355 440.0567 452.8365 470.2342 495.8133 530.2250 538.5738 547.5577 556.2067 587.2726 608.9432 614.1425 704.0781 713.7639 739.4910 749.3190 754.7519 764.7424 780.7727 801.5679 808.4503 822.6996 840.4028 847.4870 853.5105 863.1661 899.9323 926.2879 931.8060 968.6072 972.8535 976.5657 982.5282 1000.4109 1027.8104 1037.0012 1042.5328 1045.8976 1052.0356 1059.2518 1082.5691 1093.0337 1094.0982 1108.8852 1110.0150 1137.9138 1150.5387 1164.4572 1166.5018 1170.5205 1185.0592 1188.9142 1207.4027 1222.8791 1248.7283 1258.8510 1269.3888 1270.0971 1281.5829 1292.4112 1294.6630 1321.7700 1334.4509 1349.5851 1364.7964 1370.4361 1379.6966 1383.8866 1398.9149 1402.6291 1427.5131 1435.1730 1442.9063 1448.6612 1450.5303 1457.2077 1459.4527 1470.2828 1476.6899 1479.9728 1481.0350 1489.9779 1584.5805 1594.9145 1607.8710 1611.0614 2868.1195 2876.5397 2910.8177 2953.1317 2957.3593 2966.4494 2982.0748 3029.8069 3030.2396 3033.9726 3058.9853 3061.5263 3081.1037 3084.4638 3089.1858 3120.9621 3131.9014 3135.7825 3149.0323 3151.6357 3163.4270 3164.1033 3175.2986 5.5316 3.7863 2.9666 4.6978 4.9139 4.4293 4.2696 3.4990 1.1367 2.1501 3.6698 4.3965 4.6471 3.8618 2.5954 2.4639 3.4189 4.9574 3.9548 2.7480 2.9889 2.3893 3.0749 3.6650 3.3774 5.1195 2.7614 4.2882 4.2932 4.2255 4.4767 4.9355 5.2673 2.4449 5.1736 4.4522 3.0753 2.8565 2.5395 1.3244 1.9439 4.5420 4.4102 2.0296 1.8196 1.5847 1.4493 1.3943 4.8454 2.2481 1.3741 1.3677 1.3037 1.3152 7.7222 1.6104 2.6673 2.1775 2.0374 2.0309 1.5260 2.3027 1.8547 2.5521 3.4595 2.5317 2.3404 1.9745 2.5161 1.7695 1.7749 1.1803 1.1797 2.2815 1.0643 1.3034 2.7266 3.1807 1.4377 1.5240 1.2909 1.4669 1.1759 1.3210 1.3081 1.2347 1.3327 1.5159 1.2831 4.9190 4.8539 1.3490 1.5421 2.0190 2.3605 1.0835 1.0792 1.0962 1.0464 1.0972 1.2289 1.3132 1.4458 2.1322 1.4719 6.6469 6.7350 6.5684 7.1928 1.0704 1.0690 1.0694 1.0667 1.0666 1.0565 1.0362 1.0924 1.0962 1.0920 1.0972 1.0969 1.0960 1.0977 1.1004 1.0862 1.0888 1.0855 1.0935 1.0898 1.0940 1.1005 1.1002 0.0011 0.0009 0.0009 0.0035 0.0067 0.0118 0.0181 0.0238 0.0109 0.0255 0.0500 0.0785 0.0891 0.0990 0.0855 0.0880 0.1300 0.2468 0.2243 0.1767 0.2464 0.2191 0.3085 0.4081 0.3853 0.6185 0.3598 0.6211 0.7111 0.7221 0.7908 0.8996 1.0703 0.5341 1.1497 1.3004 0.9231 0.9203 0.8401 0.4445 0.6698 1.6314 1.6695 0.7816 0.7256 0.6594 0.6133 0.5984 2.1270 1.0727 0.6946 0.6997 0.7206 0.7334 4.3391 0.9160 1.5728 1.3553 1.2909 1.3005 0.9835 1.5016 1.2261 1.7622 2.4352 1.7855 1.6956 1.4334 1.9196 1.3801 1.4180 0.9462 0.9523 1.8877 0.8864 1.1195 2.4024 2.9222 1.3423 1.4468 1.2269 1.4195 1.1572 1.3046 1.3465 1.2954 1.4301 1.6637 1.4198 5.5169 5.4770 1.5554 1.7875 2.4240 2.8646 1.3291 1.3344 1.3589 1.3092 1.3769 1.5652 1.6872 1.8658 2.7556 1.9252 9.8333 10.0940 10.0049 10.9995 5.1877 5.2117 5.3387 5.4808 5.4964 5.4776 5.4292 5.9080 5.9303 5.9224 6.0489 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