Gaussian 09 GINC-KIMIK2024 CBGUSER 000029254 EM64L-G09RevD.01 3-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 270.22009999999983 0 1 AuxInfo=1/0/N:9,10,21,22,17,18,15,16,13,14,11,12,20,19,7,8,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:47ONCC3C3CC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s3;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1;s2s19;s2;s2;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-874.inp" -scrdir="/scratch/" chk=000029254.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 000029254 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 21 22 22 22 6 19 20 21 22 4 5 9 10 7 11 8 12 7 8 23 13 14 24 25 26 27 28 29 15 30 16 31 17 32 18 33 17 34 18 35 38 39 20 36 37 40 41 42 43 44 45 46 47 1.4306 1.4178 1.4553 1.4651 1.4649 1.541 1.5412 1.5548 1.5455 1.4041 1.4124 1.4042 1.4124 1.5025 1.5052 1.0974 1.4099 1.4099 1.0959 1.0971 1.0958 1.0976 1.0948 1.095 1.3962 1.0871 1.396 1.087 1.3912 1.088 1.391 1.0878 1.3864 1.086 1.3865 1.0861 1.0855 1.0855 1.5204 1.0947 1.0941 1.0974 1.0976 1.084 1.0968 1.0969 1.0957 1.096 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 20 20 21 4 4 4 5 5 9 3 3 7 3 3 8 1 1 1 7 7 8 4 4 6 5 5 6 3 3 3 24 24 25 3 3 3 27 27 28 4 4 15 5 5 16 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 20 20 36 2 2 2 19 19 40 2 2 2 42 42 43 2 2 2 45 45 46 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 21 22 22 5 9 10 9 10 10 7 11 11 8 12 12 7 8 23 8 23 23 6 13 13 6 14 14 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 17 32 32 18 33 33 17 34 34 18 35 35 15 38 38 16 39 39 20 36 37 36 37 37 19 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 111.1883 110.7119 110.7225 110.1745 114.1887 108.3726 108.1676 108.3675 108.1466 109.538 121.6728 120.6055 117.7139 121.6768 120.6067 117.7117 107.0773 110.2787 107.6233 115.5689 108.1537 107.8654 121.9901 119.9741 117.9742 121.9107 119.9552 118.089 111.8466 110.9785 111.8487 107.4585 106.9966 107.4651 111.0643 112.8611 112.8656 107.3031 107.3085 105.0257 121.8129 120.7795 117.4059 121.8121 120.7829 117.4038 121.1455 120.8181 118.0061 121.1644 120.3681 118.3951 119.8645 119.975 120.1598 119.8697 119.9826 120.1473 119.456 120.235 120.2991 119.4445 120.2144 120.3272 108.7384 112.0946 113.6011 104.8733 111.7639 105.4263 110.6769 108.9344 111.529 108.4124 109.5453 107.6411 114.2201 111.7744 109.7995 108.1646 105.0318 107.4351 110.5734 112.2046 110.5174 108.3976 106.5758 108.3744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 19 19 19 6 6 6 21 21 21 22 22 22 20 20 20 22 22 22 20 20 20 21 21 21 5 5 9 9 10 10 4 4 9 9 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 11 11 3 3 7 7 3 3 12 12 3 3 8 8 1 1 8 8 23 23 1 1 7 7 23 23 4 4 6 6 5 5 6 6 4 4 30 30 5 5 31 31 7 7 32 32 8 8 33 33 11 11 34 34 12 12 35 35 1 1 1 36 36 36 37 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 6 6 6 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 7 8 23 20 36 37 19 40 41 19 40 41 42 43 44 42 43 44 45 46 47 45 46 47 7 11 7 11 7 11 8 12 8 12 8 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 13 6 13 15 30 15 30 6 14 6 14 16 31 16 31 4 13 4 13 4 13 5 14 5 14 5 14 17 32 17 32 18 33 18 33 17 34 17 34 18 35 18 35 15 38 15 38 16 39 16 39 13 38 13 38 14 39 14 39 2 40 41 2 40 41 2 40 41 59.9943 -66.5074 176.0712 179.0837 -65.4334 53.9498 -58.2291 -177.3321 63.9989 179.2737 60.1707 -58.4983 65.3533 -57.8623 -176.9879 -171.8307 64.9537 -54.1719 -176.9767 61.8705 -59.2133 60.2136 -60.9392 177.977 9.4059 -171.6318 -111.4699 67.4923 129.853 -51.1848 -9.3151 171.4991 111.5635 -67.6222 -129.7739 51.0404 -57.8101 62.1832 -177.8138 177.7736 -62.2331 57.7699 59.9959 179.9891 -60.0078 -62.1056 58.4438 177.3349 62.0448 -177.4058 -58.5147 179.9605 -59.4901 59.401 3.8602 -179.053 -175.1309 1.9559 179.0697 -1.4075 -1.9279 177.5949 -4.0192 178.4709 175.1892 -2.3208 -178.696 1.7047 2.0867 -177.5126 -140.3339 42.5235 -17.041 165.8164 103.9419 -73.2007 138.7096 -43.7358 17.1197 -165.3257 -104.0188 73.5358 -0.7082 -178.6642 176.4942 -1.4618 1.0519 177.9103 -176.5522 0.3062 0.5923 -179.7101 -178.9458 0.7517 -0.5097 179.7294 179.1025 -0.6584 -0.6738 -179.5333 177.338 -1.5216 0.5766 179.2211 -176.3421 2.3023 0.7301 179.589 -178.9668 -0.108 -0.8446 -179.4875 178.9158 0.2729 -60.7358 58.6821 175.8832 179.1946 -61.3875 55.8136 65.4679 -175.1142 -57.9131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 15041 LenP2D= 47837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.22D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00231 0.00244 0.00347 0.00492 0.00762 0.00785 0.00833 0.01298 0.01332 0.01418 0.01524 0.01650 0.01702 0.02000 0.02041 0.02047 0.02054 0.02081 0.02111 0.02195 0.02197 0.02200 0.02202 0.02239 0.02244 0.02334 0.02447 0.04303 0.04468 0.05238 0.05412 0.05434 0.05458 0.05489 0.05518 0.05715 0.05943 0.06112 0.06906 0.07042 0.07066 0.07479 0.07524 0.07775 0.08640 0.09542 0.10880 0.12564 0.13471 0.14506 0.15179 0.15563 0.15933 0.15968 0.15991 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16020 0.16037 0.16046 0.16062 0.16252 0.16353 0.17401 0.18191 0.18660 0.21769 0.21967 0.22101 0.22345 0.22534 0.22706 0.23157 0.23608 0.24628 0.24853 0.25413 0.26830 0.27336 0.27771 0.28069 0.29605 0.30838 0.31572 0.32463 0.33816 0.33865 0.33951 0.34001 0.34011 0.34026 0.34067 0.34074 0.34142 0.34145 0.34170 0.34190 0.34271 0.34318 0.34440 0.34642 0.35036 0.35136 0.35191 0.35252 0.35273 0.35288 0.35333 0.35358 0.35640 0.35764 0.36519 0.37671 0.39424 0.39572 0.40804 0.40975 0.41493 0.43449 0.43708 0.44534 0.45520 0.45654 0.46221 0.47160 0.47395 0.48426 RFO step: Lambda=-4.32561103D-08. 1 2 3 0.00244394 0.00000248 0.00000000 0.00000164 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.80422 2.78255 2.80002 2.78878 2.78925 2.91989 2.92000 2.95959 2.95389 2.68262 2.68960 2.68189 2.68960 2.87844 2.87849 2.09703 2.68324 2.68510 2.08805 2.08739 2.08797 2.08690 2.08493 2.08492 2.66078 2.07035 2.66086 2.07052 2.65788 2.07101 2.65859 2.07214 2.67441 2.07086 2.67488 2.07106 2.07035 2.07046 2.89694 2.09843 2.09415 2.08974 2.12112 2.08565 2.11924 2.08762 2.08862 2.11837 2.08661 2.01053 1.97264 1.96402 1.95551 1.96785 1.89063 1.90274 1.89204 1.90321 1.90664 2.14602 2.07950 2.05714 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0.00008 -0.00035 -0.00019 0.00004 0.00014 0.00028 0.00038 0.00009 0.00011 0.00011 0.00013 -0.00009 -0.00010 -0.00005 -0.00005 -0.00009 0.00001 -0.00025 -0.00016 0.00013 0.00010 0.00003 0.00000 0.00008 -0.00001 0.00006 -0.00003 -0.00010 -0.00008 -0.00010 -0.00007 0.00000 -0.00017 -0.00017 0.00022 0.00005 0.00004 -0.00004 -0.00020 -0.00021 2.80404 2.78270 2.79998 2.78877 2.78925 2.91994 2.92009 2.95963 2.95382 2.68266 2.68954 2.68194 2.68955 2.87849 2.87851 2.09703 2.68318 2.68505 2.08808 2.08740 2.08799 2.08692 2.08493 2.08491 2.66084 2.07033 2.66092 2.07050 2.65794 2.07101 2.65865 2.07214 2.67438 2.07087 2.67484 2.07107 2.07036 2.07047 2.89707 2.09842 2.09411 2.08976 2.12112 2.08566 2.11928 2.08763 2.08862 2.11838 2.08663 2.01079 1.97248 1.96392 1.95551 1.96786 1.89051 1.90277 1.89201 1.90339 1.90656 2.14590 2.07959 2.05715 2.14725 2.07849 2.05719 1.96300 1.95691 1.75243 1.99601 1.88922 1.88724 2.13223 2.09682 2.05281 2.13047 2.10026 2.05119 1.93275 1.93284 1.93185 1.88770 1.89037 1.88680 1.93047 1.94201 1.94295 1.88875 1.88831 1.86895 2.12741 2.08861 2.06716 2.12586 2.08896 2.06836 2.11611 2.05916 2.10791 2.11029 2.06197 2.11042 2.09004 2.09259 2.10055 2.09004 2.09212 2.10101 2.07868 2.10126 2.10323 2.08208 2.09789 2.10320 1.87004 1.91510 1.92803 1.91919 1.94464 1.88703 1.98720 1.89078 1.94641 1.87311 1.89275 1.86858 1.92763 1.97365 1.91216 1.88679 1.87512 1.88542 1.91246 1.98395 1.91367 1.87913 1.88469 1.88718 1.16427 -1.11416 -3.11421 2.84105 -1.35907 0.71979 -1.32040 2.88045 0.82836 2.72633 0.64400 -1.40810 1.01443 -1.10249 3.07658 -3.02793 1.13833 -0.96578 -3.06151 1.11851 -0.99586 0.97634 -1.12683 3.04198 0.17403 -3.00385 -1.91974 1.18556 2.29056 -0.88732 -0.15949 3.00717 1.93342 -1.18310 -2.27567 0.89100 -1.01787 1.07619 -3.11465 3.12470 -1.06442 1.02793 1.05260 -3.13651 -1.04417 -1.06361 1.03631 3.11959 1.09176 -3.09151 -1.00823 -3.12643 -1.02651 1.05677 0.03925 3.12398 -3.06649 0.01823 -3.12237 0.01603 -0.01522 3.12318 -0.06844 3.12856 3.04837 -0.03781 3.13963 -0.00162 0.02181 -3.11944 -2.52274 0.67436 -0.26435 2.93275 1.84043 -1.24567 2.54018 -0.65533 0.27876 -2.91676 -1.82712 1.26056 -0.00703 3.13193 3.08024 -0.06399 0.02436 -3.08349 -3.06429 0.11105 0.00057 3.14113 -3.13787 0.00269 0.00844 -3.13936 -3.13350 0.00189 -0.00795 3.14138 3.13635 0.00250 0.00657 -3.14038 3.11348 -0.03347 0.01111 -3.13823 -3.12944 0.00440 -0.02273 3.12424 3.12510 -0.01112 -1.31920 0.77314 2.78623 2.88355 -1.30730 0.70579 0.79158 2.88392 -1.38617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.008309 0.002444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.267250e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 21 22 22 22 6 19 20 21 22 4 5 9 10 7 11 8 12 7 8 23 13 14 24 25 26 27 28 29 15 30 16 31 17 32 18 33 17 34 18 35 38 39 20 36 37 40 41 42 43 44 45 46 47 1.4839 1.4725 1.4817 1.4758 1.476 1.5451 1.5452 1.5661 1.5631 1.4196 1.4233 1.4192 1.4233 1.5232 1.5232 1.1097 1.4199 1.4209 1.1049 1.1046 1.1049 1.1043 1.1033 1.1033 1.408 1.0956 1.4081 1.0957 1.4065 1.0959 1.4069 1.0965 1.4152 1.0959 1.4155 1.096 1.0956 1.0956 1.533 1.1104 1.1082 1.1058 1.1224 1.1037 1.1215 1.1047 1.1052 1.121 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 20 20 21 4 4 4 5 5 9 3 3 7 3 3 8 1 1 1 7 7 8 4 4 6 5 5 6 3 3 3 24 24 25 3 3 3 27 27 28 4 4 15 5 5 16 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 20 20 36 2 2 2 19 19 40 2 2 2 42 42 43 2 2 2 45 45 46 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 21 22 22 5 9 10 9 10 10 7 11 11 8 12 12 7 8 23 8 23 23 6 13 13 6 14 14 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 17 32 32 18 33 33 17 34 34 18 35 35 15 38 38 16 39 39 20 36 37 36 37 37 19 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 115.1949 113.0241 112.5298 112.0422 112.7495 108.3253 109.019 108.4057 109.0459 109.2425 122.9577 119.1463 117.8655 123.0347 119.0821 117.8688 112.466 112.1113 100.4114 114.3666 108.2509 108.1337 122.1712 120.1381 117.6149 122.0712 120.3348 117.522 110.7422 110.7404 110.6875 108.1566 108.3089 108.1062 110.6048 111.2647 111.3175 108.218 108.1955 107.0922 121.892 119.6669 118.4409 121.8028 119.6861 118.5111 121.2448 117.9751 120.78 120.912 118.1376 120.9218 119.7511 119.8975 120.3514 119.7505 119.8707 120.3779 119.0991 120.395 120.5044 119.2937 120.2027 120.5029 107.1632 109.7284 110.467 109.962 111.4057 108.1139 113.8563 108.3313 111.5203 107.3416 108.4373 107.0572 110.443 113.0838 109.5576 108.1041 107.4372 108.0283 109.5752 113.6716 109.6449 107.6648 107.9845 108.1302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 19 19 19 6 6 6 21 21 21 22 22 22 20 20 20 22 22 22 20 20 20 21 21 21 5 5 9 9 10 10 4 4 9 9 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 11 11 3 3 7 7 3 3 12 12 3 3 8 8 1 1 8 8 23 23 1 1 7 7 23 23 4 4 6 6 5 5 6 6 4 4 30 30 5 5 31 31 7 7 32 32 8 8 33 33 11 11 34 34 12 12 35 35 1 1 1 36 36 36 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 6 6 6 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 7 8 23 20 36 37 19 40 41 19 40 41 42 43 44 42 43 44 45 46 47 45 46 47 7 11 7 11 7 11 8 12 8 12 8 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 13 6 13 15 30 15 30 6 14 6 14 16 31 16 31 4 13 4 13 4 13 5 14 5 14 5 14 17 32 17 32 18 33 18 33 17 34 17 34 18 35 18 35 15 38 15 38 16 39 16 39 13 38 13 38 14 39 14 39 2 40 41 2 40 41 2 40 66.6723 -63.8622 -178.4582 162.9032 -77.7335 41.3703 -75.6646 165.0042 47.4356 156.1832 36.8521 -80.7166 58.0666 -63.2228 176.2179 -173.5281 65.1826 -55.3768 -175.414 64.0862 -57.0619 55.9201 -64.5798 174.2722 9.9132 -172.1368 -110.0573 67.8928 131.1667 -50.8832 -9.0806 172.331 110.8436 -67.7449 -130.3188 51.0928 -58.3277 61.6532 -178.4649 179.0201 -60.999 58.8828 60.3067 -179.7124 -59.8305 -60.9253 59.3874 178.7553 62.5596 -177.1277 -57.7598 -179.1265 -58.8138 60.5541 2.2476 179.0054 -175.7272 1.0306 -178.9119 0.9061 -0.8575 178.9605 -3.9187 179.242 174.6859 -2.1534 179.8962 -0.0811 1.2348 -178.7425 -144.4619 38.7024 -15.0834 168.0809 105.5222 -71.3134 145.4637 -37.6123 15.9086 -167.1674 -104.7621 72.1619 -0.3981 179.4416 176.5048 -3.6555 1.3933 -176.6791 -175.5867 6.3409 0.0275 179.9669 -179.7927 0.1467 0.4888 -179.8664 -179.5335 0.1113 -0.4504 179.9878 179.7143 0.1525 0.3693 -179.9366 178.3878 -1.918 0.6318 -179.8069 -179.3074 0.254 -1.2965 179.0103 179.0606 -0.6326 -75.5843 44.3073 159.6494 165.2028 -74.9057 40.4364 45.3565 165.248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:9,10,21,22,17,18,15,16,13,14,11,12,20,19,7,8,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:47ONCC3C3CC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s3;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1;s2s19;s2;s2;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.840446 0.000000 4.205155 6.482024 0.000000 3.592417 6.082683 1.540997 0.000000 3.626401 5.615618 1.541155 2.587671 0.000000 1.430583 4.154892 3.010701 2.542491 2.543981 0.000000 2.359330 5.019793 2.572624 1.404109 2.925089 1.502486 0.000000 2.409306 4.451312 2.572896 2.925154 1.404203 1.505185 2.544636 0.000000 5.315741 7.785831 1.554804 2.510472 2.510520 3.946104 3.543945 3.544865 0.000000 5.189786 7.060415 1.545456 2.499645 2.499440 4.240516 3.667614 3.667045 2.532400 0.000000 4.702613 7.114331 2.566273 1.412397 3.898321 3.811114 2.410592 4.335151 3.137681 2.985721 0.000000 4.753366 6.310818 2.566440 3.898169 1.412413 3.813206 4.335025 2.410658 3.138945 2.984269 5.101664 0.000000 2.754524 5.202285 3.863595 2.436698 4.330269 2.496530 1.409913 3.819413 4.718057 4.795250 2.765832 5.736864 0.000000 2.834989 4.066068 3.863561 4.329552 2.436506 2.500331 3.818871 1.409864 4.722039 4.791455 5.735993 2.765590 4.950841 0.000000 4.913258 7.242169 3.862078 2.454212 5.036240 4.301576 2.802244 5.183722 4.422909 4.300134 1.396166 6.330715 2.398882 6.538203 0.000000 4.983302 6.050768 3.862005 5.035593 2.454044 4.304411 5.183255 2.802192 4.425974 4.296678 6.330067 1.395969 6.538761 2.398627 7.473026 0.000000 4.106433 6.373061 4.371861 2.831115 5.211404 3.790151 2.439725 4.977603 5.081599 5.054439 2.408166 6.598455 1.391193 6.209079 1.386440 7.563067 0.000000 4.187950 4.990186 4.371878 5.210593 2.831051 3.793654 4.976985 2.439725 5.086204 5.050007 6.597484 2.408129 6.209240 1.390980 7.562543 1.386522 7.396430 0.000000 1.417841 2.447884 4.286033 3.705730 3.805866 2.350119 2.756105 2.885797 5.661498 4.865440 4.680890 4.835523 3.106733 3.321528 4.897441 5.110093 4.221817 4.461060 0.000000 2.388893 1.455342 5.800037 5.167692 5.250718 3.683093 4.138724 4.238874 7.180724 6.284251 6.019209 6.157929 4.138744 4.324543 6.020711 6.219734 5.161798 5.386454 1.520376 0.000000 3.396541 1.465050 6.254948 6.199186 5.185475 4.399237 5.373785 4.185279 7.577156 6.672744 7.341463 5.579170 5.888394 3.536390 7.721910 5.121885 7.068040 4.106300 2.854875 2.402612 0.000000 4.179579 1.464888 7.913651 7.440791 7.074113 5.554183 6.342263 5.914042 9.235297 8.428363 8.383128 7.730726 6.331170 5.459012 8.372910 7.393262 7.411454 6.292201 3.755103 2.402631 2.402621 0.000000 2.049767 4.738949 3.579013 3.131001 3.129326 1.097427 2.118791 2.117412 4.129920 4.987305 4.307842 4.306233 2.857651 2.860083 4.714834 4.714215 4.129760 4.131103 3.282906 4.438092 5.081737 6.070760 0.000000 6.010600 8.542608 2.210578 2.753700 3.484463 4.676285 3.959017 4.490379 1.095933 2.796804 2.849196 4.136832 4.920527 5.742239 4.087281 5.468031 4.981265 6.155721 6.288669 7.798436 8.418476 9.966899 4.858191 0.000000 5.099929 7.714922 2.200558 2.776851 2.777265 3.671721 3.453173 3.454840 1.097106 3.496867 3.510969 3.513353 4.558802 4.565995 4.603559 4.609100 5.047922 5.056056 5.713148 7.200277 7.617019 9.157569 3.565198 1.768095 0.000000 6.024080 8.321685 2.210532 3.484321 2.753366 4.676413 4.489321 3.959450 1.095839 2.796891 4.135935 2.850417 5.738653 4.924311 5.465583 4.090683 6.151750 4.986128 6.328964 7.835808 7.937797 9.783088 4.856953 1.761832 1.768093 0.000000 4.877949 6.408423 2.193716 2.765515 2.764694 4.204533 3.674682 3.673123 3.499827 1.097565 3.279090 3.275884 4.701075 4.693564 4.402968 4.396123 5.005758 4.996884 4.275621 5.581005 5.992719 7.708946 5.119822 3.811071 4.357249 3.810810 0.000000 5.908708 7.873737 2.213991 2.761203 3.481475 4.948575 4.090428 4.598950 2.804954 1.094825 2.695291 4.015324 5.015356 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0.93171 0.96427 0.74638 0.11808 0.17893 0.03728 1.17429 0.81410 0.73467 0.61349 0.84049 0.89484 0.92276 0.04351 0.15031 0.21629 1.17422 0.81426 0.73207 0.70250 0.96404 0.83774 0.90805 0.24419 0.11366 0.19242 1.17426 0.81428 0.73691 0.66958 0.83416 0.92437 0.93856 0.11735 0.20961 0.20647 0.51908 0.21771 0.51606 0.25470 0.51363 0.25379 0.51614 0.25472 0.51323 0.25088 0.51728 0.25757 0.51726 0.25797 0.52254 0.23491 0.52248 0.23459 0.51751 0.20628 0.51699 0.17996 0.52118 0.24833 0.52113 0.24785 0.52117 0.26055 0.52224 0.24144 0.52128 0.24249 0.52116 0.23938 0.51823 0.25036 0.51900 0.30886 0.52350 0.19132 0.51812 0.29519 0.51696 0.26342 0.51716 0.25626 0.51841 0.29693 0.51725 0.25524 1.0447 0.5042 1.7769 2.1220 -123.4263 -121.8336 -134.6072 -0.8091 -0.7264 -0.1009 3.1961 4.7887 -7.9848 -0.8091 -0.7264 -0.1009 19.6521 -2.9980 -23.2336 6.6664 1.5803 18.7706 10.3849 0.0604 -1.1732 6.8626 -5043.2873 -3053.6965 -644.6072 -87.0952 54.4257 -114.8980 59.4605 3.0437 -3.6301 -1350.1809 -1019.8961 -708.2090 -41.8366 44.2244 -11.1325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:9,10,21,22,17,18,15,16,13,14,11,12,20,19,7,8,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:47ONCC3C3CC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s3;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1;s2s19;s2;s2;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074857 0.000000 4.383336 6.627751 0.000000 3.755862 6.388477 1.545138 0.000000 3.754924 5.570443 1.545195 2.573250 0.000000 1.483929 4.284113 3.071626 2.576433 2.574884 0.000000 2.499938 5.374587 2.605614 1.419581 2.932969 1.523202 0.000000 2.494778 4.366655 2.606279 2.933094 1.419196 1.523231 2.560249 0.000000 5.458457 7.872620 1.566150 2.522296 2.523619 4.002755 3.569174 3.577300 0.000000 5.423131 7.271507 1.563132 2.530811 2.531281 4.324911 3.729739 3.725140 2.551437 0.000000 4.884356 7.545139 2.560338 1.423276 3.889381 3.855782 2.435086 4.354452 3.133929 2.993521 0.000000 4.884300 6.132571 2.559543 3.889089 1.423273 3.854149 4.354809 2.434794 3.133113 2.994700 5.091009 0.000000 2.885208 5.759941 3.900204 2.460783 4.350355 2.518201 1.419912 3.849617 4.735740 4.867209 2.797989 5.770334 0.000000 2.869139 3.725670 3.903141 4.349914 2.463730 2.517822 3.848219 1.420895 4.755718 4.858182 5.768517 2.802699 4.998234 0.000000 5.098642 7.827657 3.873108 2.475026 5.045097 4.351448 2.831356 5.219177 4.417455 4.331921 1.408023 6.341976 2.432522 6.591134 0.000000 5.094429 5.713578 3.872047 5.043497 2.473990 4.348803 5.218275 2.829437 4.423539 4.327297 6.340189 1.408067 6.592682 2.435484 7.508709 0.000000 4.262287 7.019168 4.406488 2.862326 5.236172 3.829022 2.462950 5.018765 5.093869 5.122234 2.441945 6.633398 1.406488 6.268672 1.415237 7.621477 0.000000 4.250916 4.539961 4.404968 5.232605 2.860608 3.826401 5.015842 2.460096 5.108531 5.109717 6.628703 2.442190 6.268337 1.406863 7.618062 1.415484 7.465773 0.000000 1.472461 2.526435 4.678881 4.101517 4.084539 2.496100 3.085863 3.051973 6.024503 5.329117 5.114485 5.090032 3.415019 3.340312 5.326758 5.281991 4.587952 4.518440 0.000000 2.418766 1.481708 6.166386 5.625181 5.413632 3.774129 4.533899 4.259408 7.486243 6.785335 6.611638 6.255233 4.658700 4.106013 6.704078 6.168003 5.814830 5.171727 1.532993 0.000000 4.021502 1.475758 6.725189 6.735593 5.593980 4.959282 5.972653 4.642203 8.048771 7.097862 7.899606 5.881835 6.554194 3.902238 8.350165 5.342310 7.738943 4.321968 3.169223 2.466533 0.000000 4.145931 1.476007 8.015392 7.709429 6.936734 5.460217 6.588388 5.662204 9.194016 8.727717 8.842721 7.472758 6.807019 4.903473 9.010004 6.933762 8.067046 5.653836 3.799485 2.459678 2.447731 0.000000 2.007149 4.790523 3.656608 3.182974 3.174977 1.109698 2.147162 2.145657 4.203512 5.085149 4.369804 4.357759 2.870423 2.874445 4.771184 4.759182 4.162506 4.158239 3.349009 4.402519 5.634343 5.774461 0.000000 6.155005 8.703981 2.213484 2.756312 3.496682 4.726445 3.972363 4.521148 1.104950 2.801587 2.824980 4.137474 4.919972 5.778469 4.052776 5.474537 4.968523 6.185319 6.673861 8.178806 8.904623 10.034421 4.927995 0.000000 5.193450 7.756015 2.213197 2.783632 2.779780 3.710780 3.462854 3.471363 1.104598 3.522399 3.512192 3.502824 4.557143 4.581057 4.594968 4.594903 5.044577 5.059977 6.010693 7.408624 8.101744 8.981259 3.622170 1.789335 0.000000 6.159473 8.307730 2.212752 3.495124 2.761626 4.730689 4.516280 3.985689 1.104904 2.796811 4.135090 2.828124 5.762613 4.948383 5.466989 4.066081 6.172524 4.992559 6.670116 8.082749 8.339317 9.638622 4.930437 1.791304 1.788728 0.000000 5.128480 6.676964 2.208604 2.786281 2.800418 4.286154 3.734180 3.735192 3.521671 1.104338 3.278152 3.303742 4.777416 4.772309 4.434550 4.451733 5.077581 5.076720 4.749130 6.140656 6.402687 8.147521 5.213655 3.814448 4.383807 3.817999 0.000000 6.140610 8.168891 2.216210 2.783252 3.504123 5.021850 4.139684 4.648876 2.795818 1.103296 2.688748 4.024458 5.072591 5.869769 3.982809 5.389093 5.023873 6.185488 6.060813 7.549229 8.051189 9.616219 5.724516 2.592284 3.817867 3.136358 1.788479 0.000000 6.126023 7.725761 2.216874 3.504593 2.771518 5.011245 4.647586 4.121601 2.810834 1.103291 4.031599 2.674203 5.873590 5.047845 5.399329 3.959941 6.197515 4.993055 6.034511 7.422171 7.403376 9.182461 5.714733 3.165223 3.826951 2.603416 1.788221 1.774835 0.000000 5.858701 8.410055 2.747061 2.183942 4.252108 4.751944 3.432511 5.002139 3.040828 2.755394 1.095582 5.246873 3.893379 6.404578 2.156888 6.593639 3.425335 7.093237 6.020133 7.534400 8.635429 9.756049 5.263690 2.438423 3.658188 3.897790 3.229328 2.083750 3.680892 0.000000 5.860467 7.154338 2.746034 4.252193 2.184220 4.750063 5.002718 3.432366 3.032016 2.763358 5.247810 1.095670 6.406166 3.898207 6.596315 2.157769 7.098548 3.426166 6.004912 7.224862 6.814295 8.518116 5.249738 3.895974 3.638617 2.427791 3.266478 3.672471 2.082173 5.172715 0.000000 2.522800 5.281535 4.766141 3.438843 4.945023 2.668507 2.162669 4.152121 5.610052 5.794368 3.893635 6.336521 1.095933 5.070167 3.434602 6.974063 2.181031 6.432004 3.179908 4.145944 6.270114 6.153321 2.846560 5.892447 5.308143 6.600835 5.628094 6.094638 6.760721 4.989118 7.091322 0.000000 2.490973 2.946272 4.769427 4.943126 3.442090 2.672617 4.149453 2.165836 5.642111 5.775857 6.331717 3.898488 5.067700 1.096529 6.968381 3.438238 6.427836 2.183368 3.061514 3.482066 3.423415 3.963327 2.876359 6.626606 5.353932 5.933738 5.601879 6.750974 6.061774 7.086971 4.994074 4.900570 0.000000 6.163515 8.843170 4.733180 3.461555 6.017097 5.446964 3.927114 6.286014 5.130085 4.985820 2.172930 7.255683 3.430321 7.668021 1.095854 8.477292 2.184291 8.660204 6.327722 7.667666 9.342554 10.011491 5.838476 4.566183 5.369556 6.141019 5.111059 4.424561 6.021600 2.476062 7.404920 4.349749 8.061746 0.000000 6.160205 6.509112 4.732278 6.015926 3.460754 5.444173 6.285553 3.925273 5.134238 4.983210 7.254532 2.172769 7.670279 3.432867 8.478084 1.095959 8.664612 2.184885 6.283799 7.084933 5.977307 7.667266 5.824325 6.148335 5.365668 4.576653 5.133951 6.009963 4.404206 7.402748 2.476929 8.068562 4.353062 9.411768 0.000000 2.122522 3.459416 4.726761 3.879895 4.486329 2.905971 2.926541 3.678312 6.112046 5.237778 4.627535 5.610666 2.926849 4.260133 4.638572 6.019918 3.874804 5.428197 1.110441 2.178409 4.026262 4.623677 3.797342 6.596707 6.180951 6.862083 4.593914 5.803139 6.078594 5.550831 6.412598 2.778838 4.102083 5.559765 7.029516 0.000000 2.130102 2.714924 4.197421 3.957835 3.453488 2.645164 3.267022 2.621953 5.625061 4.662634 5.063948 4.274815 3.955099 2.850091 5.538066 4.436575 5.061492 3.809621 1.108175 2.195029 2.842076 4.161909 3.635130 6.338603 5.755897 6.132525 4.017447 5.502203 5.243287 5.831370 5.157247 3.976316 2.856732 6.538544 5.387776 1.796194 0.000000 4.899453 7.532995 5.502037 3.957889 6.300359 4.694152 3.454942 5.986415 6.148008 6.178219 3.438374 7.705186 2.176648 7.167843 2.185700 8.653402 1.095582 8.418616 5.190672 6.236693 8.347905 8.453307 4.938105 5.966209 6.047557 7.236219 6.083506 6.024235 7.263112 4.331652 8.190416 2.521647 7.214557 2.525101 9.708497 4.391261 5.805777 0.000000 4.884654 4.565447 5.500519 6.296139 3.956184 4.691686 5.982884 3.452058 6.166847 6.162334 7.699315 3.438600 7.167016 2.174983 8.648536 2.185958 8.417367 1.095643 5.106979 5.474952 4.250230 5.476017 4.937148 7.253061 6.069478 5.995519 6.077009 7.247883 5.989434 8.183893 4.332630 7.218864 2.521715 9.702394 2.525863 6.104272 4.443862 9.330891 0.000000 2.498979 2.109269 6.675788 5.958490 6.005689 3.976460 4.706219 4.758010 7.890612 7.448502 6.876802 6.959858 4.567902 4.658906 6.790077 6.905432 5.722239 5.843683 2.140921 1.105841 3.390162 2.531127 4.385112 8.543154 7.686154 8.570786 6.885298 8.149099 8.154586 7.876410 7.954782 3.828170 3.902071 7.733470 7.863128 2.579740 3.069951 5.994983 6.133605 0.000000 3.363986 2.162297 6.720127 6.137666 6.082857 4.631881 5.154957 5.077352 8.136487 7.126482 6.983673 6.891308 5.168844 4.999199 7.001174 6.851390 6.151792 5.958061 2.167569 1.122447 2.668434 2.921730 5.366358 8.760185 8.171992 8.736752 6.347277 7.833209 7.782342 7.864044 7.788971 4.712509 4.480245 7.882554 7.720562 2.381405 2.655142 6.493074 6.253208 1.791913 0.000000 3.769562 2.129255 5.804718 5.940613 4.694728 4.436057 5.353813 3.919995 7.161815 6.070151 7.107972 4.933947 6.094255 3.321919 7.683101 4.500609 7.229387 3.668660 2.852761 2.719296 1.103676 3.403824 5.235974 8.006819 7.315061 7.410767 5.365564 7.039460 6.336769 7.765813 5.815627 5.989880 3.145383 8.667902 5.157175 3.672848 2.172451 7.938045 3.795089 3.766800 2.947453 0.000000 4.774634 2.175613 7.444885 7.374605 6.432472 5.789446 6.637238 5.563735 8.849924 7.658938 8.428028 6.733923 7.092322 4.952512 8.793934 6.263336 8.175161 5.348503 3.690426 2.807349 1.121455 2.801625 6.534117 9.644036 8.977023 9.165074 6.848247 8.556794 7.993428 9.149162 7.600212 6.794943 4.512855 9.727253 6.851786 4.326571 3.424920 8.707898 5.282093 3.715061 2.542085 1.801386 0.000000 4.730455 2.118908 7.276488 7.451703 5.996602 5.568450 6.724935 5.063989 8.500086 7.680462 8.692296 6.072846 7.406249 4.058745 9.230188 5.290506 8.644951 4.196168 4.103834 3.414275 1.104721 2.663571 6.129165 9.428408 8.512788 8.679149 7.058949 8.692108 7.858301 9.394746 7.005389 7.117140 3.555846 10.248558 5.778517 5.042475 3.718541 9.290613 3.848034 4.211403 3.714714 1.780234 1.801364 0.000000 4.830867 2.119745 8.458992 8.323305 7.240178 6.006370 7.263705 5.992469 9.568068 9.179548 9.539112 7.594797 7.623308 5.008204 9.817402 6.864284 8.931426 5.532248 4.597868 3.409776 2.668311 1.105248 6.250144 10.478842 9.333601 9.907920 8.644291 10.131411 9.522179 10.412885 8.640696 7.012747 4.064096 10.848068 7.481865 5.521856 4.784653 9.380818 5.144970 3.568967 3.899982 3.655003 3.122908 2.404795 0.000000 4.900721 2.182624 8.747475 8.369693 7.746482 6.275385 7.261564 6.528145 10.011210 9.339350 9.414828 8.295551 7.362621 5.854980 9.497023 7.795836 8.530762 6.576801 4.307812 2.813925 2.805263 1.120994 6.675761 10.805570 9.863152 10.481437 8.660863 10.191164 9.825005 10.326445 9.306759 6.689338 4.979116 10.447746 8.505872 4.954086 4.690414 8.833329 6.404157 2.877843 2.846780 3.833128 2.697299 3.113689 1.797257 0.000000 3.980404 2.119825 8.147823 7.706531 7.141429 5.344437 6.468152 5.781854 9.232469 9.012804 8.806054 7.808932 6.538367 5.120910 8.861545 7.347731 7.806775 6.033901 3.949782 2.690510 3.398296 1.104186 5.481854 10.043292 8.905485 9.753574 8.513206 9.854275 9.538426 9.779857 8.881110 5.758390 4.092611 9.857294 8.151319 4.717160 4.536656 8.109608 5.918992 2.300465 3.320038 4.227857 3.821615 3.652199 1.787294 1.801721 0.000000 0.3911588 0.2218237 0.1568379 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= 263 263 263 263 263 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 16653 NPrTT= 83973 LenC2= 14953 LenP2D= 47146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -905.441088488461 -905.583209045235 -0.142120556774 -905.807826917188 -0.224617871953 -905.810962552321 -0.003135635133 -905.821155475518 -0.010192923197 -905.822084076917 -0.000928601398 -905.822122416498 -0.000038339581 -905.822126785767 -0.000004369270 -905.822078232639 0.000048553129 -905.822078898675 -0.000000666037 -905.822078831435 0.000000067241 -905.822079019232 -0.000000187798 -905.822079027216 -0.000000007984 -905.822079027572 -0.000000000355 -905.822079027650 -0.000000000078 -905.822079027677 -0.000000000027 -905.822079028 16 9.023474550383e+02 -5.825093963584e+03 2.157528676505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10999859e-01 1.98363352e-01 6.99094021e-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 47 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022822330 -0.003894037 -0.022696905 -0.008915351 0.006314315 -0.004206222 0.005447409 0.002490321 0.001101184 -0.001377659 0.006852060 -0.000249825 0.005417727 -0.005639559 0.000912917 0.014104400 0.002913470 0.002620425 0.011986922 0.000864932 -0.004632865 0.001097557 0.003207014 -0.001448844 0.001544214 0.000607371 -0.002599910 0.001831534 0.001314510 0.008055703 0.005838093 0.004548100 0.004157541 0.007438313 0.001309219 0.003780872 -0.002463677 -0.002754489 -0.008075495 -0.002973723 -0.003536769 -0.009502673 0.014597872 0.001705828 0.007601932 0.009509033 0.010548872 0.007110984 -0.008077376 -0.011132907 -0.005215099 -0.013366280 0.001633127 -0.005526602 -0.011877442 -0.020365213 0.027405807 0.005894211 0.004171509 -0.016306509 -0.012765723 0.006092900 -0.005880449 -0.001170387 -0.000057626 -0.011475221 -0.006017741 -0.002998022 -0.007718770 0.004110075 -0.004578260 0.002377056 -0.001696261 -0.000973753 -0.004948780 -0.000960504 0.006277971 0.002065537 -0.004177308 -0.001926801 0.001976356 0.004949950 -0.005297379 -0.000959085 -0.000808400 0.007094077 -0.001357799 0.003832503 0.004236336 0.003279500 0.005710386 0.000374614 0.003414706 -0.006744472 0.002952653 -0.001666826 -0.002534836 -0.006779934 -0.001307965 0.005437942 -0.003391429 0.002292297 0.000790298 0.006417529 0.001944859 0.010726704 -0.005196410 0.001910414 -0.000288062 0.009869044 0.000755360 -0.001321587 -0.006758265 -0.001126682 -0.006055277 0.003251637 -0.001435330 -0.000417693 -0.005388475 -0.002895985 0.000771592 -0.002538873 0.016569955 0.010900489 0.000797736 -0.003472429 -0.001183260 0.000612106 0.016190651 -0.006544741 0.001059753 -0.002072006 -0.003824850 0.004670716 -0.001582130 -0.005425158 -0.003034369 0.014905214 0.001872874 -0.005945148 -0.002068863 0.027405807 0.007136593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -905.844774146459 -905.845148939904 -0.000374793445 -905.845143037106 0.000005902798 -905.845151456453 -0.000008419347 -905.845121395379 0.000030061074 -905.845121658059 -0.000000262680 -905.845121723239 -0.000000065179 -905.845121968061 -0.000000244822 -905.845121984574 -0.000000016513 -905.845121984964 -0.000000000390 -905.845121985112 -0.000000000148 -905.845121985089 0.000000000024 -905.845121985 12 9.010616769322e+02 -5.746364404839e+03 2.119094985176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 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 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 -18.750884 -13.983158 -9.949277 -9.928751 -9.927101 -9.914085 -9.912205 -9.910577 -9.907862 -9.905772 -9.904782 -9.904085 -9.902586 -9.901272 -9.900436 -9.900101 -9.898097 -9.897639 -9.897013 -9.890909 -9.885093 -9.884861 -0.919922 -0.828524 -0.791754 -0.768692 -0.732305 -0.709567 -0.671902 -0.667243 -0.665920 -0.650752 -0.630227 -0.617032 -0.604707 -0.568153 -0.565928 -0.545854 -0.527453 -0.519497 -0.504382 -0.482280 -0.466541 -0.449650 -0.429420 -0.420920 -0.410681 -0.406290 -0.404957 -0.399160 -0.398477 -0.389452 -0.380561 -0.378347 -0.368964 -0.365951 -0.363303 -0.355535 -0.344662 -0.340361 -0.334111 -0.330058 -0.322896 -0.321671 -0.318010 -0.313764 -0.311257 -0.306595 -0.304321 -0.299214 -0.294150 -0.277857 -0.273679 -0.248150 -0.220830 -0.217634 -0.214026 -0.210265 -0.198439 -0.153391 -0.045121 -0.033726 -0.030562 -0.026885 0.068127 0.078557 0.085246 0.095469 0.099097 0.103455 0.105300 0.107146 0.111393 0.112979 0.117166 0.120739 0.125916 0.126690 0.134956 0.138618 0.139083 0.147122 0.148427 0.158249 0.161607 0.168289 0.171387 0.174552 0.177347 0.185312 0.189933 0.191654 0.192458 0.197007 0.200124 0.201043 0.206026 0.208311 0.211154 0.219316 0.222539 0.228423 0.236078 0.240975 0.247816 0.251618 0.253268 0.260617 0.267615 0.273421 0.277086 0.280895 0.292191 0.300424 0.304071 0.311495 0.318485 0.323330 0.329992 0.330888 0.337690 0.344120 0.349852 0.352531 0.356058 0.367285 0.373482 0.377177 0.379440 0.383665 0.384361 0.386990 0.390466 0.395931 0.400315 0.403136 0.406780 0.419105 0.425842 0.427562 0.434347 0.438191 0.445378 0.452579 0.454544 0.466745 0.471351 0.475498 0.485591 0.487868 0.492838 0.510066 0.511670 0.533745 0.538437 0.550000 0.560215 0.565274 0.580720 0.582237 0.615243 0.618858 0.630172 0.638010 0.642029 0.652787 0.670496 0.684617 0.695051 0.706686 0.723216 0.728913 0.737559 0.778422 0.792351 0.812395 0.827503 0.846527 0.861065 0.872771 0.904225 0.913968 0.925405 0.937994 0.949077 0.957425 0.961428 0.971879 0.974652 0.984684 0.987817 0.991324 1.008089 1.026872 1.034656 1.040682 1.045988 1.069550 1.077742 1.091203 1.105254 1.116256 1.126789 1.139830 1.146681 1.147684 1.152529 1.165063 1.171301 1.180100 1.190604 1.196612 1.246961 1.256737 1.268700 1.289519 1.290623 1.317426 1.326861 1.354100 1.375212 1.390499 1.457206 1.502976 1.505340 1.525962 1.563211 1.782597 22.308302 22.429663 22.508524 22.547451 22.565896 22.581735 22.590818 22.598229 22.601590 22.626673 22.633094 22.653377 22.679918 22.699223 22.705066 22.747292 22.758710 22.792272 22.807137 22.821172 31.527469 41.560883 29.117614 22.050263 15.957406 15.958276 15.958584 15.957853 15.953959 15.953885 15.952968 15.952996 15.957917 15.957735 15.955313 15.955535 15.955341 15.953944 15.953933 15.955460 15.953863 15.953500 15.956042 15.956020 2.424132 1.762137 1.465845 1.490337 1.440609 1.564740 1.590706 1.585600 1.656848 1.596709 1.418820 1.339744 1.602734 1.498019 1.486173 1.477232 1.482305 1.475968 1.420912 1.504440 1.047849 1.247022 1.121494 1.129050 1.231477 1.281221 1.287137 1.375785 1.220520 1.098559 1.176002 1.172546 1.146845 1.237117 1.298118 1.176204 1.083838 1.040091 1.329659 1.249808 1.359273 1.253844 1.131964 1.190585 1.118752 1.274588 1.312554 1.373981 1.143225 1.518151 1.546859 2.046065 1.232965 1.188362 1.192762 1.264508 2.190980 1.678656 1.356713 1.440696 1.520904 1.438542 1.839777 1.143425 1.179866 1.563389 1.428807 1.354507 1.456096 1.310644 1.315323 1.215642 1.131218 1.210742 1.231655 1.150625 1.240833 1.152932 1.098634 1.209392 1.156154 1.331879 1.222043 1.201248 1.326455 1.304202 1.284467 1.479562 1.408299 1.356582 1.336186 1.384169 1.161703 1.468021 1.333903 1.556011 1.213609 1.425623 1.381768 1.379243 1.102239 1.373524 1.245829 1.337897 1.295344 1.517933 1.331727 1.329484 1.410643 1.412874 1.409731 1.376163 1.438063 1.393763 1.618426 1.406148 1.729545 1.802070 1.819367 1.575387 1.946484 1.586449 1.782963 2.106324 2.139763 1.990145 2.126760 1.826046 2.372543 1.890549 1.888455 2.120615 1.810470 1.852041 1.941006 1.966834 1.872661 1.973285 1.804343 1.646498 1.979942 1.900014 2.096242 1.790411 1.908357 1.956881 2.049664 1.991248 2.171458 1.822474 1.707061 2.162612 2.166161 1.823790 1.978333 1.699489 2.173240 1.877952 2.013953 2.212635 2.751295 3.052233 2.574911 2.431945 2.287567 2.066256 2.200724 2.794681 2.326852 2.390638 2.312053 2.352142 2.385892 2.545139 2.315810 2.442533 2.524632 2.659247 2.779713 3.123027 2.946402 2.927804 2.783922 2.958968 2.858861 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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 H 1S 2S 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 47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|47 H 1S|2S 1.13242 0.85933 0.94530 0.91841 1.08229 1.27486 1.04590 0.31763 0.44455 0.24841 1.15939 0.83096 0.83266 0.72436 0.95776 0.97871 1.07440 0.13780 0.15029 0.24135 1.17434 0.81375 0.71343 0.66993 0.86093 0.85778 0.85959 0.02543 0.11152 0.00141 1.17440 0.81374 0.74926 0.46587 0.89187 0.89808 0.78713 -0.16361 -0.14499 0.14124 1.17440 0.81373 0.74876 0.46652 0.88647 0.90666 0.78479 -0.19622 -0.10827 0.13806 1.17439 0.81382 0.73260 0.67332 0.76381 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0.21525 1.17440 0.81412 0.74358 0.62490 0.89441 0.96142 0.73406 0.07414 0.17624 0.06016 1.17435 0.81416 0.73346 0.62846 0.85168 0.84115 0.93716 0.05310 0.11436 0.20624 1.17430 0.81434 0.73384 0.68659 0.94598 0.87998 0.84867 0.22564 0.16367 0.14711 1.17431 0.81434 0.73496 0.68124 0.82304 0.93120 0.91659 0.11893 0.22145 0.19627 0.51258 0.23891 0.51263 0.26324 0.51038 0.25885 0.51258 0.26293 0.51019 0.25557 0.51405 0.27014 0.51391 0.26875 0.51885 0.24856 0.51901 0.24925 0.51354 0.21866 0.50834 0.19576 0.51666 0.25844 0.51679 0.25928 0.51437 0.28189 0.51463 0.27306 0.51641 0.25437 0.51639 0.25338 0.51222 0.26561 0.50916 0.31969 0.51431 0.25387 0.50842 0.30571 0.51332 0.26601 0.51337 0.26847 0.50903 0.30708 0.51354 0.25455 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.269099 -0.087675 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[X(C20H25N1O1)] 0.0676492 0.0710439 0.6334705 @ 0.000030378 -0.000023467 -0.000019780 0.000012408 0.000007746 -0.000021973 -0.000009772 0.000000833 -0.000001883 0.000025571 -0.000022060 0.000023148 -0.000004995 0.000030042 0.000010400 -0.000035363 0.000019340 -0.000002259 0.000006964 -0.000007771 -0.000008290 -0.000007459 -0.000000004 -0.000003761 -0.000006734 -0.000007937 0.000002349 0.000006418 -0.000006100 -0.000021155 -0.000008058 0.000028524 -0.000005267 0.000017937 -0.000017072 -0.000003063 -0.000025133 0.000036836 -0.000006697 0.000015803 -0.000031676 -0.000009735 -0.000004413 -0.000023050 -0.000007685 -0.000017848 0.000003168 -0.000004515 0.000016293 -0.000009618 0.000008296 0.000004910 0.000020177 0.000005164 0.000013016 0.000026874 0.000032789 -0.000054534 0.000009903 0.000014731 0.000016917 -0.000002399 -0.000000968 -0.000005511 0.000004485 0.000009436 -0.000009876 -0.000008694 0.000006356 0.000006028 -0.000003746 0.000000066 0.000000581 -0.000000933 -0.000004539 0.000004687 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AuxInfo=1/0/N:9,10,21,22,17,18,15,16,13,14,11,12,20,19,7,8,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:47ONCC3C3CC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s3;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1;s2s19;s2;s2;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000029254 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:9,10,21,22,17,18,15,16,13,14,11,12,20,19,7,8,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:47ONCC3C3CC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s3;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1;s2s19;s2;s2;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8500.inp" -scrdir="/scratch/" chk=000029254-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 000029254 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000022 0.029777 0.009370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.246878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1820.3625943144 270 628 270 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:9,10,21,22,17,18,15,16,13,14,11,12,20,19,7,8,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:47ONCC3C3CC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s3;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1;s2s19;s2;s2;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074857 0.000000 4.383336 6.627751 0.000000 3.755863 6.388477 1.545138 0.000000 3.754924 5.570443 1.545195 2.573250 0.000000 1.483929 4.284113 3.071626 2.576433 2.574884 0.000000 2.499939 5.374587 2.605613 1.419581 2.932969 1.523203 0.000000 2.494778 4.366656 2.606278 2.933094 1.419195 1.523232 2.560249 0.000000 5.458457 7.872620 1.566150 2.522296 2.523619 4.002755 3.569173 3.577299 0.000000 5.423131 7.271506 1.563132 2.530810 2.531281 4.324911 3.729738 3.725139 2.551438 0.000000 4.884356 7.545138 2.560337 1.423276 3.889379 3.855782 2.435085 4.354451 3.133929 2.993521 0.000000 4.884300 6.132571 2.559543 3.889089 1.423273 3.854149 4.354808 2.434794 3.133114 2.994699 5.091008 0.000000 2.885209 5.759941 3.900205 2.460783 4.350355 2.518201 1.419913 3.849617 4.735740 4.867210 2.797989 5.770334 0.000000 2.869138 3.725670 3.903140 4.349914 2.463730 2.517822 3.848219 1.420895 4.755718 4.858182 5.768516 2.802700 4.998234 0.000000 5.098643 7.827657 3.873108 2.475025 5.045096 4.351447 2.831356 5.219177 4.417454 4.331920 1.408023 6.341976 2.432523 6.591134 0.000000 5.094428 5.713578 3.872046 5.043497 2.473990 4.348803 5.218275 2.829436 4.423539 4.327297 6.340188 1.408067 6.592682 2.435484 7.508709 0.000000 4.262288 7.019168 4.406489 2.862326 5.236172 3.829022 2.462950 5.018765 5.093869 5.122234 2.441945 6.633398 1.406489 6.268672 1.415237 7.621477 0.000000 4.250915 4.539961 4.404968 5.232605 2.860608 3.826401 5.015842 2.460096 5.108531 5.109717 6.628703 2.442191 6.268337 1.406864 7.618063 1.415485 7.465773 0.000000 1.472461 2.526435 4.678881 4.101517 4.084539 2.496099 3.085863 3.051973 6.024503 5.329116 5.114485 5.090032 3.415018 3.340311 5.326758 5.281990 4.587952 4.518439 0.000000 2.418766 1.481707 6.166387 5.625182 5.413632 3.774129 4.533899 4.259408 7.486244 6.785334 6.611637 6.255233 4.658700 4.106013 6.704078 6.168003 5.814830 5.171727 1.532993 0.000000 4.021502 1.475758 6.725189 6.735594 5.593981 4.959282 5.972654 4.642204 8.048772 7.097862 7.899606 5.881835 6.554194 3.902238 8.350166 5.342310 7.738943 4.321968 3.169223 2.466533 0.000000 4.145931 1.476008 8.015392 7.709430 6.936734 5.460218 6.588389 5.662205 9.194016 8.727717 8.842721 7.472759 6.807019 4.903473 9.010005 6.933762 8.067047 5.653836 3.799485 2.459679 2.447732 0.000000 2.007149 4.790523 3.656608 3.182974 3.174977 1.109699 2.147163 2.145658 4.203512 5.085148 4.369804 4.357759 2.870423 2.874444 4.771185 4.759182 4.162507 4.158239 3.349009 4.402520 5.634343 5.774462 0.000000 6.155006 8.703981 2.213484 2.756312 3.496682 4.726445 3.972362 4.521147 1.104949 2.801587 2.824980 4.137474 4.919972 5.778469 4.052776 5.474537 4.968523 6.185320 6.673861 8.178806 8.904623 10.034421 4.927995 0.000000 5.193450 7.756015 2.213196 2.783632 2.779780 3.710780 3.462853 3.471363 1.104598 3.522399 3.512192 3.502823 4.557143 4.581057 4.594968 4.594902 5.044578 5.059977 6.010693 7.408624 8.101744 8.981259 3.622170 1.789335 0.000000 6.159473 8.307730 2.212752 3.495124 2.761626 4.730689 4.516280 3.985689 1.104905 2.796812 4.135090 2.828124 5.762614 4.948383 5.466989 4.066080 6.172525 4.992559 6.670116 8.082749 8.339318 9.638623 4.930437 1.791304 1.788728 0.000000 5.128481 6.676964 2.208604 2.786281 2.800418 4.286154 3.734179 3.735191 3.521671 1.104337 3.278151 3.303741 4.777417 4.772309 4.434550 4.451733 5.077582 5.076720 4.749130 6.140656 6.402688 8.147522 5.213656 3.814447 4.383807 3.817998 0.000000 6.140611 8.168890 2.216210 2.783252 3.504123 5.021851 4.139683 4.648876 2.795818 1.103296 2.688748 4.024458 5.072592 5.869769 3.982809 5.389093 5.023873 6.185488 6.060813 7.549229 8.051190 9.616220 5.724517 2.592285 3.817867 3.136358 1.788478 0.000000 6.126023 7.725762 2.216875 3.504594 2.771519 5.011246 4.647585 4.121601 2.810835 1.103291 4.031599 2.674203 5.873591 5.047846 5.399329 3.959941 6.197515 4.993056 6.034511 7.422171 7.403377 9.182461 5.714734 3.165223 3.826951 2.603417 1.788220 1.774835 0.000000 5.858702 8.410054 2.747062 2.183942 4.252108 4.751945 3.432511 5.002139 3.040829 2.755395 1.095582 5.246873 3.893380 6.404578 2.156887 6.593639 3.425335 7.093238 6.020133 7.534400 8.635430 9.756050 5.263690 2.438423 3.658189 3.897791 3.229328 2.083751 3.680892 0.000000 5.860467 7.154338 2.746034 4.252194 2.184221 4.750064 5.002718 3.432366 3.032017 2.763358 5.247810 1.095670 6.406167 3.898208 6.596315 2.157769 7.098548 3.426167 6.004912 7.224862 6.814296 8.518117 5.249738 3.895974 3.638617 2.427791 3.266478 3.672471 2.082173 5.172715 0.000000 2.522800 5.281535 4.766142 3.438844 4.945024 2.668507 2.162671 4.152121 5.610052 5.794368 3.893636 6.336522 1.095933 5.070167 3.434603 6.974063 2.181032 6.432004 3.179907 4.145945 6.270115 6.153321 2.846561 5.892447 5.308144 6.600836 5.628094 6.094639 6.760722 4.989119 7.091322 0.000000 2.490972 2.946272 4.769427 4.943127 3.442090 2.672618 4.149453 2.165837 5.642112 5.775857 6.331717 3.898489 5.067700 1.096529 6.968381 3.438238 6.427836 2.183368 3.061513 3.482066 3.423415 3.963326 2.876359 6.626606 5.353933 5.933738 5.601879 6.750975 6.061775 7.086971 4.994075 4.900570 0.000000 6.163515 8.843170 4.733181 3.461555 6.017097 5.446963 3.927113 6.286014 5.130084 4.985820 2.172931 7.255683 3.430321 7.668020 1.095853 8.477292 2.184291 8.660204 6.327721 7.667666 9.342554 10.011491 5.838476 4.566183 5.369557 6.141019 5.111058 4.424561 6.021599 2.476061 7.404920 4.349749 8.061746 0.000000 6.160204 6.509111 4.732278 6.015926 3.460754 5.444173 6.285553 3.925272 5.134239 4.983211 7.254531 2.172769 7.670279 3.432867 8.478084 1.095959 8.664613 2.184885 6.283798 7.084932 5.977307 7.667266 5.824324 6.148335 5.365668 4.576653 5.133950 6.009963 4.404206 7.402749 2.476930 8.068562 4.353062 9.411768 0.000000 2.122523 3.459415 4.726762 3.879896 4.486329 2.905971 2.926542 3.678312 6.112046 5.237778 4.627535 5.610666 2.926850 4.260133 4.638572 6.019918 3.874805 5.428197 1.110440 2.178408 4.026262 4.623677 3.797343 6.596707 6.180952 6.862083 4.593915 5.803139 6.078594 5.550831 6.412598 2.778838 4.102083 5.559765 7.029516 0.000000 2.130102 2.714923 4.197421 3.957836 3.453489 2.645164 3.267022 2.621954 5.625061 4.662634 5.063948 4.274816 3.955099 2.850091 5.538066 4.436576 5.061492 3.809622 1.108174 2.195029 2.842076 4.161909 3.635130 6.338604 5.755898 6.132525 4.017448 5.502203 5.243288 5.831371 5.157248 3.976316 2.856731 6.538544 5.387776 1.796193 0.000000 4.899454 7.532995 5.502037 3.957889 6.300358 4.694151 3.454942 5.986414 6.148008 6.178218 3.438374 7.705185 2.176648 7.167842 2.185701 8.653401 1.095582 8.418616 5.190671 6.236692 8.347905 8.453307 4.938105 5.966209 6.047557 7.236220 6.083506 6.024236 7.263112 4.331652 8.190416 2.521647 7.214557 2.525101 9.708497 4.391261 5.805776 0.000000 4.884654 4.565447 5.500519 6.296139 3.956184 4.691687 5.982884 3.452059 6.166848 6.162334 7.699315 3.438601 7.167017 2.174984 8.648536 2.185959 8.417367 1.095643 5.106979 5.474952 4.250230 5.476017 4.937149 7.253061 6.069478 5.995519 6.077009 7.247884 5.989435 8.183894 4.332631 7.218865 2.521716 9.702394 2.525862 6.104273 4.443863 9.330891 0.000000 2.498979 2.109269 6.675788 5.958490 6.005689 3.976460 4.706220 4.758011 7.890612 7.448501 6.876802 6.959858 4.567901 4.658906 6.790077 6.905432 5.722239 5.843683 2.140922 1.105841 3.390163 2.531127 4.385112 8.543154 7.686154 8.570786 6.885298 8.149099 8.154586 7.876410 7.954783 3.828170 3.902070 7.733470 7.863128 2.579740 3.069951 5.994982 6.133605 0.000000 3.363986 2.162296 6.720128 6.137667 6.082857 4.631881 5.154957 5.077352 8.136487 7.126482 6.983673 6.891308 5.168844 4.999198 7.001175 6.851390 6.151793 5.958061 2.167570 1.122446 2.668433 2.921730 5.366359 8.760185 8.171992 8.736753 6.347278 7.833209 7.782343 7.864044 7.788972 4.712509 4.480244 7.882554 7.720562 2.381405 2.655142 6.493074 6.253208 1.791913 0.000000 3.769561 2.129255 5.804717 5.940613 4.694728 4.436057 5.353813 3.919995 7.161815 6.070151 7.107971 4.933947 6.094255 3.321919 7.683100 4.500609 7.229387 3.668661 2.852761 2.719296 1.103676 3.403824 5.235974 8.006818 7.315061 7.410767 5.365564 7.039459 6.336769 7.765812 5.815627 5.989880 3.145383 8.667901 5.157175 3.672847 2.172451 7.938044 3.795090 3.766800 2.947452 0.000000 4.774634 2.175613 7.444885 7.374605 6.432472 5.789446 6.637238 5.563736 8.849924 7.658937 8.428028 6.733923 7.092321 4.952512 8.793934 6.263336 8.175161 5.348503 3.690426 2.807349 1.121455 2.801625 6.534117 9.644036 8.977023 9.165075 6.848248 8.556794 7.993428 9.149162 7.600212 6.794943 4.512855 9.727252 6.851786 4.326570 3.424920 8.707897 5.282094 3.715061 2.542084 1.801386 0.000000 4.730454 2.118908 7.276488 7.451704 5.996602 5.568450 6.724935 5.063990 8.500086 7.680461 8.692296 6.072847 7.406249 4.058745 9.230188 5.290507 8.644951 4.196168 4.103834 3.414275 1.104721 2.663570 6.129165 9.428409 8.512789 8.679150 7.058950 8.692109 7.858301 9.394746 7.005389 7.117140 3.555846 10.248558 5.778517 5.042474 3.718541 9.290612 3.848034 4.211403 3.714713 1.780234 1.801364 0.000000 4.830867 2.119746 8.458992 8.323306 7.240178 6.006371 7.263706 5.992470 9.568069 9.179548 9.539112 7.594798 7.623308 5.008204 9.817403 6.864285 8.931427 5.532248 4.597869 3.409777 2.668311 1.105248 6.250144 10.478843 9.333601 9.907920 8.644292 10.131412 9.522180 10.412886 8.640696 7.012747 4.064096 10.848069 7.481865 5.521856 4.784653 9.380818 5.144971 3.568967 3.899981 3.655003 3.122909 2.404795 0.000000 4.900720 2.182624 8.747475 8.369693 7.746482 6.275385 7.261565 6.528145 10.011211 9.339350 9.414827 8.295551 7.362620 5.854979 9.497024 7.795836 8.530762 6.576801 4.307812 2.813925 2.805263 1.120994 6.675761 10.805570 9.863152 10.481437 8.660863 10.191164 9.825005 10.326445 9.306759 6.689338 4.979115 10.447745 8.505872 4.954086 4.690414 8.833328 6.404157 2.877843 2.846779 3.833128 2.697299 3.113688 1.797257 0.000000 3.980404 2.119826 8.147823 7.706531 7.141429 5.344437 6.468153 5.781855 9.232469 9.012804 8.806054 7.808933 6.538367 5.120910 8.861546 7.347731 7.806776 6.033901 3.949782 2.690511 3.398296 1.104186 5.481854 10.043293 8.905485 9.753574 8.513206 9.854275 9.538427 9.779858 8.881111 5.758390 4.092610 9.857294 8.151319 4.717160 4.536656 8.109608 5.918992 2.300466 3.320038 4.227857 3.821615 3.652199 1.787295 1.801721 0.000000 C20H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:9,10,21,22,17,18,15,16,13,14,11,12,20,19,7,8,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:47ONCC3C3CC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s3;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1;s2s19;s2;s2;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911589 0.2218237 0.1568379 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= 16653 NPrTT= 83973 LenC2= 14953 LenP2D= 47146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -905.491923126650 -905.623742469470 -0.131819342820 -905.829298903627 -0.205556434157 -905.831869364932 -0.002570461305 -905.844150731564 -0.012281366631 -905.845098207327 -0.000947475763 -905.845141173150 -0.000042965823 -905.845147239131 -0.000006065981 -905.845112676961 0.000034562169 -905.845113119997 -0.000000443036 -905.845113015927 0.000000104071 -905.845113269043 -0.000000253116 -905.845113275922 -0.000000006879 -905.845113276305 -0.000000000383 -905.845113276460 -0.000000000155 -905.845113276430 0.000000000030 -905.845113276 16 9.010616994837e+02 -5.746364366051e+03 2.119094958976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214233. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.10D+02 7.18D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 8.95D+01 1.28D+00. 141 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 2.94D-01 3.67D-02. 141 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 6.39D-05 5.51D-04. 74 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.10D-08 8.21D-06. 4 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.57D-12 7.83D-08. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.16D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 644 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.882 -14.147 252.914 23.143 7.170 146.239 434.502 -13.757 456.613 74.179 29.250 261.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5828.300S Wed May 3 09:33:39 2017 -18.75088 -13.98316 -9.94928 -9.92875 -9.92710 -9.91409 -9.91220 -9.91058 -9.90786 -9.90577 -9.90478 -9.90409 -9.90258 -9.90127 -9.90043 -9.90010 -9.89810 -9.89764 -9.89701 -9.89091 -9.88509 -9.88486 -0.91992 -0.82853 -0.79175 -0.76869 -0.73230 -0.70957 -0.67190 -0.66724 -0.66592 -0.65075 -0.63023 -0.61703 -0.60471 -0.56815 -0.56593 -0.54585 -0.52745 -0.51950 -0.50438 -0.48228 -0.46654 -0.44965 -0.42942 -0.42092 -0.41068 -0.40629 -0.40496 -0.39916 -0.39848 -0.38945 -0.38056 -0.37835 -0.36896 -0.36595 -0.36330 -0.35553 -0.34466 -0.34036 -0.33411 -0.33006 -0.32290 -0.32167 -0.31801 -0.31376 -0.31126 -0.30660 -0.30432 -0.29921 -0.29415 -0.27786 -0.27368 -0.24815 -0.22083 -0.21763 -0.21403 -0.21027 -0.19844 -0.15339 -0.04512 -0.03373 -0.03056 -0.02688 0.06813 0.07855 0.08525 0.09547 0.09910 0.10345 0.10530 0.10715 0.11139 0.11298 0.11717 0.12074 0.12592 0.12669 0.13496 0.13862 0.13908 0.14712 0.14843 0.15825 0.16161 0.16829 0.17139 0.17456 0.17735 0.18531 0.18993 0.19165 0.19246 0.19701 0.20013 0.20104 0.20602 0.20831 0.21115 0.21932 0.22254 0.22843 0.23608 0.24098 0.24782 0.25162 0.25327 0.26062 0.26761 0.27343 0.27709 0.28090 0.29219 0.30042 0.30408 0.31150 0.31849 0.32333 0.32999 0.33089 0.33769 0.34413 0.34985 0.35254 0.35606 0.36729 0.37348 0.37718 0.37944 0.38367 0.38436 0.38699 0.39046 0.39594 0.40031 0.40314 0.40678 0.41910 0.42584 0.42757 0.43435 0.43820 0.44538 0.45258 0.45454 0.46675 0.47135 0.47550 0.48559 0.48787 0.49284 0.51006 0.51167 0.53375 0.53844 0.55000 0.56022 0.56527 0.58072 0.58224 0.61524 0.61886 0.63017 0.63801 0.64203 0.65278 0.67049 0.68462 0.69505 0.70669 0.72322 0.72891 0.73756 0.77841 0.79235 0.81239 0.82750 0.84653 0.86107 0.87277 0.90423 0.91397 0.92540 0.93799 0.94908 0.95743 0.96143 0.97188 0.97465 0.98469 0.98782 0.99133 1.00809 1.02687 1.03465 1.04069 1.04599 1.06956 1.07774 1.09120 1.10525 1.11626 1.12679 1.13983 1.14668 1.14768 1.15253 1.16506 1.17130 1.18010 1.19060 1.19661 1.24696 1.25674 1.26870 1.28952 1.29062 1.31743 1.32686 1.35410 1.37521 1.39049 1.45721 1.50298 1.50534 1.52596 1.56321 1.78260 22.30830 22.42966 22.50852 22.54745 22.56590 22.58173 22.59082 22.59823 22.60159 22.62667 22.63310 22.65338 22.67992 22.69922 22.70507 22.74729 22.75871 22.79227 22.80714 22.82117 31.52747 41.56088 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.269113 -0.087670 -0.088137 0.387019 0.384986 -0.313582 0.164744 0.106509 -0.733981 -0.740772 -0.406360 -0.409783 -0.351751 -0.317211 -0.276634 -0.280139 -0.262748 -0.274601 -0.257367 -0.354203 -0.620085 -0.612343 0.248489 0.224129 0.230759 0.224488 0.234237 0.215798 0.217329 0.232589 0.231732 0.267802 0.295896 0.224903 0.223931 0.203721 0.212301 0.229215 0.230234 0.222178 0.171166 0.231824 0.185876 0.220663 0.218157 0.183889 0.231914 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 O N C C C C C C C C C C C C C C C C C C C C -0.269113 -0.087670 -0.088137 0.387019 0.384986 -0.065093 0.164744 0.106509 -0.054605 -0.073408 -0.173771 -0.178051 -0.083949 -0.021315 -0.051731 -0.056208 -0.033533 -0.044367 0.158654 0.039141 0.018279 0.021617 0.00000 5.96825719e-02 8.23583824e-02 6.32882975e-01 2.55881896e+02 -1.41465486e+01 2.52914218e+02 2.31432714e+01 7.16999947e+00 1.46239140e+02 -6.0614 -5.2139 -0.0005 -0.0002 -0.0001 4.8372 21.4920 24.3981 44.2840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1031 24.2000 44.2615 49.3678 75.2908 88.6252 104.2222 118.5702 172.0066 195.7342 210.7318 221.2025 222.8107 230.8505 242.6911 249.2371 282.6999 294.2083 302.8917 316.2813 348.4642 354.8120 357.5876 370.9527 400.8102 406.4637 426.6297 463.6493 465.6596 532.9051 537.5188 570.6968 597.6749 602.6782 618.1593 661.1865 694.3720 738.9220 743.4186 752.0288 772.3034 775.4207 794.7704 802.5994 850.1401 873.7038 886.4928 893.1334 914.2701 922.9970 944.3274 959.3158 963.5184 968.5452 992.7432 999.4212 1012.6242 1015.7302 1034.0669 1036.3955 1044.3199 1049.3935 1081.8520 1084.4355 1088.0230 1095.2358 1097.9450 1128.8175 1133.3401 1148.9774 1175.5315 1175.9283 1178.3755 1187.6107 1213.0190 1214.5372 1228.7934 1233.8628 1269.5550 1278.9603 1284.0154 1288.5328 1306.3360 1311.6265 1359.7088 1372.2070 1376.3723 1378.8031 1382.9240 1400.7367 1416.6602 1433.3109 1434.1489 1434.4602 1455.9220 1460.5342 1460.8012 1464.3695 1468.1765 1471.4211 1475.7909 1481.1796 1482.8479 1484.3441 1488.7204 1490.9433 1578.2012 1597.6698 1609.0482 1616.0962 2830.9645 2836.1812 2854.7438 2957.5135 2964.8410 2980.1512 2994.3053 3010.1632 3017.1982 3025.3484 3040.7167 3077.7549 3079.4237 3082.6317 3083.4165 3090.7555 3093.8531 3119.6108 3120.2664 3129.8720 3130.4891 3141.0479 3142.5442 3158.0360 3159.9734 3.6519 3.9929 3.4886 2.7739 3.4684 3.7429 3.8483 3.7380 1.4381 2.1120 1.8928 2.4447 1.3995 1.4536 1.1845 2.0799 2.3083 3.5467 3.3953 3.1494 4.9096 2.8383 3.7760 1.8965 4.9501 2.6420 2.8085 3.2221 3.3801 3.5144 3.5133 3.2975 4.0697 4.5853 6.4763 5.4798 2.9090 4.6672 2.8227 3.2619 1.4206 1.5715 2.7633 3.1094 2.2882 3.2231 1.6287 1.8180 2.5866 1.5559 2.1543 3.5452 1.4237 1.4188 1.3228 1.3369 1.2970 3.2299 1.5398 2.5188 2.6081 1.8243 1.7274 2.4641 2.0693 1.8572 1.7065 3.5568 1.4484 1.6006 1.1396 1.4347 1.1032 3.1745 2.3487 1.6584 1.4323 1.4472 2.3249 1.4545 2.8297 1.4443 1.2635 1.8669 1.2868 8.2593 1.4283 1.1778 7.2990 1.2233 1.1420 2.1528 1.9761 1.2369 1.1084 1.0552 1.0494 1.0652 1.0794 1.6389 1.0597 1.0702 1.6493 1.0610 1.3129 1.4024 7.0708 7.9053 6.0000 6.1828 1.0683 1.0580 1.0595 1.0582 1.0817 1.0340 1.0354 1.1015 1.0715 1.0716 1.0886 1.1007 1.0999 1.1003 1.1005 1.0984 1.0999 1.0845 1.0846 1.0888 1.0884 1.0942 1.0941 1.1007 1.1007 0.0010 0.0014 0.0040 0.0040 0.0116 0.0173 0.0246 0.0310 0.0251 0.0477 0.0495 0.0705 0.0409 0.0456 0.0411 0.0761 0.1087 0.1809 0.1835 0.1856 0.3512 0.2105 0.2845 0.1538 0.4685 0.2572 0.3012 0.4081 0.4318 0.5880 0.5981 0.6328 0.8565 0.9813 1.4581 1.4115 0.8264 1.5014 0.9191 1.0869 0.4992 0.5567 1.0284 1.1801 0.9744 1.4496 0.7541 0.8544 1.2739 0.7810 1.1319 1.9223 0.7788 0.7842 0.7681 0.7868 0.7836 1.9633 0.9701 1.5940 1.6759 1.1836 1.1912 1.7073 1.4433 1.3126 1.2121 2.6702 1.0961 1.2449 0.9278 1.1689 0.9025 2.6380 2.0362 1.4413 1.2742 1.2981 2.2077 1.4018 2.7487 1.4129 1.2704 1.8923 1.4017 9.1629 1.5942 1.3192 8.2245 1.4142 1.3503 2.6058 2.3947 1.4996 1.3843 1.3262 1.3194 1.3458 1.3708 2.0906 1.3598 1.3833 2.1367 1.3774 1.7144 1.8367 10.3764 11.8889 9.1524 9.5142 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