Gaussian 09 GINC-KIMIK2077 CBGUSER 000267015 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.25029999999975 0 1 AuxInfo=1/0/N:22,23,26,27,24,25,7,20,21,16,17,8,9,18,19,14,15,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,26.1,27.1/rA:51O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s5s12;s6s13;s14;s15;s14;s15;s16;s17;s20s24;s21s25;s7;s7;s8;s8;s9;s9;s3;s4;s16;s17;s20;s21;s18;s19;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22476.inp" -scrdir="/scratch/" chk=000267015.chk nprocshared=4 mem=3GB #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 000267015 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R50 R51 R52 1 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 27 10 11 5 10 34 6 11 35 18 19 8 9 28 29 10 30 31 11 32 33 14 16 18 15 17 19 20 22 21 23 24 36 25 37 40 41 26 38 27 39 42 43 44 45 46 47 26 48 27 49 50 51 1.2101 1.2129 1.3774 1.4189 1.037 1.38 1.4174 1.0277 1.3053 1.3024 1.5332 1.5327 1.111 1.1109 1.5254 1.1081 1.113 1.5196 1.1143 1.108 1.4142 1.4041 1.4767 1.4126 1.4023 1.479 1.4035 1.4929 1.4039 1.4911 1.3964 1.0923 1.3966 1.0903 1.1022 1.1013 1.3968 1.0882 1.3966 1.089 1.1046 1.0981 1.0983 1.1061 1.0976 1.0988 1.3976 1.0876 1.3982 1.0876 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 6 6 11 3 4 8 8 8 9 9 28 7 7 7 10 10 30 7 7 7 11 11 32 1 1 3 2 2 4 14 14 16 15 15 17 12 12 20 13 13 21 12 12 24 13 13 25 5 5 12 6 6 13 14 14 26 15 15 27 14 14 14 42 42 43 15 15 15 45 45 46 16 16 26 17 17 27 20 20 24 21 21 25 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 34 34 11 35 35 18 19 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 3 8 8 4 9 9 16 18 18 17 19 19 20 22 22 21 23 23 24 36 36 25 37 37 12 40 40 13 41 41 26 38 38 27 39 39 42 43 44 43 44 44 45 46 47 46 47 47 26 48 48 27 49 49 24 50 50 25 51 51 118.4264 120.5475 119.768 118.5865 120.9947 119.8134 118.2828 118.4558 113.4952 109.7226 109.0183 110.6906 108.4767 105.0731 110.7366 110.8505 109.7923 113.272 106.9798 104.9407 112.3284 109.9096 110.4613 107.3725 111.5589 104.8906 124.3138 122.7479 112.9355 123.8813 122.8143 113.2854 119.8306 119.9585 120.2074 120.3368 119.733 119.9203 119.0067 121.2167 119.7744 118.7554 120.905 120.3355 120.4765 119.4704 120.0524 120.1596 119.6438 120.196 118.7559 125.9724 115.2712 118.6211 126.9091 114.4687 120.7257 119.6039 119.6702 120.6653 119.5529 119.7786 111.4712 112.6857 111.6621 105.9902 107.4647 107.2262 111.5192 111.9488 112.7579 107.2497 105.7115 107.2708 119.8011 119.953 120.2458 119.7981 119.9884 120.2134 120.1557 119.8456 119.9986 120.2736 119.7922 119.934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 34 5 5 34 34 11 35 6 6 35 35 3 3 4 4 9 9 9 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 30 30 31 31 7 7 32 32 33 33 16 16 18 18 14 14 18 18 14 14 16 16 17 17 19 19 15 15 19 19 15 15 17 17 12 12 22 22 12 12 12 20 20 20 13 13 23 23 13 13 13 21 21 21 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 48 48 17 17 49 49 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 5 5 10 10 10 10 6 6 11 11 11 11 18 18 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 18 18 1 8 1 8 19 19 2 9 2 9 12 40 13 41 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 1 3 1 3 1 3 2 4 2 4 2 4 20 22 20 22 24 36 24 36 5 40 5 40 21 23 21 23 25 37 25 37 6 41 6 41 26 38 26 38 42 43 44 42 43 44 27 39 27 39 45 46 47 45 46 47 26 48 26 48 27 49 27 49 24 50 24 50 25 51 25 51 20 50 20 50 21 51 21 51 172.4371 5.2779 -0.8901 178.5166 166.3719 -14.2213 167.2298 -3.8329 -1.244 -179.6908 169.9272 -8.5197 177.4796 -2.7972 177.9882 -2.4228 -92.4161 34.187 149.6719 31.9942 158.5973 -85.9179 146.5623 -86.8345 28.6503 49.0901 -70.3857 174.3464 -74.7948 165.7294 50.4614 170.4155 50.9397 -64.3283 -66.6533 113.9293 168.0981 -11.3193 52.962 -126.4554 -103.3739 75.0919 17.572 -163.9623 131.9729 -49.5613 -0.655 178.7979 178.6619 -1.8851 0.6004 -179.096 -178.7148 1.5888 144.894 -34.8583 -35.7916 144.4561 -1.1337 178.1273 177.7243 -3.0146 1.1599 -178.5595 -177.696 2.5846 123.8491 -55.7898 -57.288 123.0731 0.2291 -179.913 -179.2319 0.626 -50.5321 -169.5613 69.6818 128.9167 9.8875 -110.8694 0.3539 179.7018 -178.9115 0.4364 -51.6918 68.4778 -170.4468 127.5576 -112.2728 8.8026 -0.1091 179.826 179.5856 -0.4794 -0.3884 179.6647 179.3295 -0.6175 0.2606 -179.7557 -179.5971 0.3865 0.4074 -179.7469 -178.9391 0.9067 -0.3226 179.6938 179.7426 -0.2411 -0.3935 179.7609 179.5533 -0.2923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 306 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 19252 LenP2D= 59393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.96D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00278 0.00349 0.00551 0.00603 0.00767 0.00843 0.01070 0.01454 0.01474 0.01548 0.01575 0.01608 0.01771 0.01832 0.01871 0.01920 0.01944 0.02063 0.02074 0.02083 0.02104 0.02113 0.02125 0.02127 0.02128 0.02131 0.02167 0.02189 0.02251 0.02271 0.02381 0.02947 0.03148 0.03464 0.04107 0.04265 0.04573 0.04714 0.05087 0.05162 0.05734 0.05891 0.07066 0.07126 0.07252 0.07303 0.07845 0.08736 0.09307 0.09521 0.12730 0.12894 0.13839 0.15306 0.15553 0.15757 0.15884 0.15944 0.15971 0.15985 0.15997 0.15999 0.16000 0.16003 0.16009 0.16010 0.16036 0.16072 0.16179 0.16363 0.16474 0.21081 0.21773 0.21990 0.22033 0.22284 0.22542 0.22566 0.22689 0.23129 0.23711 0.24145 0.24365 0.24493 0.24639 0.24935 0.25092 0.25277 0.26033 0.26281 0.27188 0.28410 0.29402 0.30112 0.31283 0.31379 0.32275 0.32325 0.32513 0.32607 0.32837 0.32946 0.33084 0.33162 0.33405 0.33459 0.33609 0.33792 0.33874 0.33881 0.33922 0.34117 0.34546 0.34829 0.34888 0.34943 0.34976 0.35007 0.35074 0.35106 0.35470 0.35658 0.39997 0.41121 0.41434 0.41508 0.41695 0.42074 0.42750 0.43156 0.44565 0.44778 0.45467 0.45544 0.45705 0.45980 0.46101 0.48922 0.49541 0.50769 0.55164 0.66201 0.69165 0.87570 0.97418 0.98820 RFO step: Lambda=-6.31314561D-09. 1 2 0.00042337 0.00000021 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.38372 2.39666 2.61873 2.64572 1.96100 2.62952 2.63669 1.95070 2.49641 2.49295 2.94892 2.95361 2.09094 2.08983 2.91243 2.08910 2.08670 2.88421 2.08574 2.09330 2.70949 2.69354 2.77831 2.70857 2.69215 2.77556 2.67888 2.87578 2.67624 2.87570 2.65716 2.06880 2.65661 2.06709 2.08893 2.09429 2.66995 2.07304 2.67046 2.07204 2.09170 2.08468 2.09082 2.09270 2.09030 2.08395 2.67614 2.07036 2.67483 2.06980 2.07101 2.07060 2.11912 2.09060 2.04952 2.11685 2.09863 2.06595 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0.00029 -0.00005 -0.00004 -0.00003 0.00005 -0.00031 -0.00028 -0.00027 -0.00031 -0.00029 -0.00028 -0.00030 -0.00028 -0.00027 0.00029 0.00029 0.00026 0.00030 0.00029 0.00026 0.00029 0.00029 0.00025 -0.00021 -0.00028 -0.00023 -0.00030 -0.00023 -0.00030 -0.00017 -0.00027 -0.00017 -0.00027 -0.00014 -0.00023 0.00000 -0.00017 0.00012 -0.00004 0.00005 0.00006 -0.00007 -0.00007 -0.00013 -0.00015 -0.00001 -0.00002 0.00006 0.00011 0.00002 0.00008 -0.00004 -0.00007 0.00000 -0.00004 -0.00006 -0.00013 -0.00009 -0.00016 -0.00003 -0.00012 0.00013 0.00004 -0.00032 -0.00034 -0.00034 -0.00048 -0.00051 -0.00050 -0.00002 0.00006 -0.00007 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00007 0.00006 -0.00006 -0.00003 -0.00007 -0.00004 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00000 0.00011 0.00008 -0.00004 0.00000 -0.00012 -0.00008 0.00002 0.00005 -0.00001 0.00002 0.00006 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00001 0.00000 0.00001 0.00023 -0.00010 0.00001 0.00002 0.00034 0.00035 0.00004 0.00001 0.00018 0.00027 0.00020 0.00030 -0.00003 -0.00006 -0.00008 0.00003 -0.00043 -0.00043 -0.00042 -0.00044 -0.00044 -0.00043 -0.00041 -0.00042 -0.00041 0.00036 0.00035 0.00032 0.00035 0.00033 0.00030 0.00035 0.00034 0.00031 -0.00028 -0.00029 -0.00028 -0.00030 -0.00028 -0.00029 -0.00006 -0.00015 -0.00006 -0.00015 0.00000 -0.00010 -0.00002 -0.00019 0.00009 -0.00008 0.00006 0.00006 -0.00005 -0.00004 -0.00018 -0.00015 -0.00007 -0.00004 0.00004 0.00008 0.00000 0.00004 -0.00002 -0.00006 0.00001 -0.00002 -0.00020 -0.00030 -0.00023 -0.00034 -0.00001 -0.00008 0.00015 0.00009 -0.00034 -0.00037 -0.00037 -0.00051 -0.00054 -0.00054 -0.00002 0.00006 -0.00005 0.00002 0.00007 0.00010 0.00008 0.00011 0.00014 0.00011 -0.00005 -0.00001 -0.00006 -0.00002 -0.00002 0.00002 0.00001 0.00006 0.00002 -0.00001 0.00008 0.00005 -0.00003 0.00000 -0.00010 -0.00008 0.00002 0.00004 -0.00002 0.00000 0.00004 0.00002 0.00000 -0.00002 2.38370 2.39666 2.61873 2.64574 1.96101 2.62948 2.63668 1.95071 2.49641 2.49296 2.94893 2.95361 2.09093 2.08983 2.91243 2.08910 2.08670 2.88420 2.08573 2.09330 2.70949 2.69353 2.77832 2.70858 2.69215 2.77553 2.67888 2.87579 2.67624 2.87572 2.65716 2.06880 2.65658 2.06709 2.08893 2.09429 2.66994 2.07304 2.67045 2.07204 2.09172 2.08468 2.09081 2.09268 2.09031 2.08395 2.67614 2.07036 2.67484 2.06979 2.07101 2.07060 2.11912 2.09063 2.04956 2.11687 2.09864 2.06593 2.01964 2.02886 2.00227 1.89842 1.90471 1.93099 1.86316 1.85862 1.97205 1.92340 1.89421 1.95231 1.83675 1.88003 1.96359 1.90521 1.90082 1.86370 1.94724 1.88091 2.17347 2.12309 1.98661 2.15107 2.13393 1.99635 2.08768 2.10096 2.09453 2.09116 2.10154 2.09025 2.06669 2.13199 2.08450 2.06398 2.13260 2.08659 2.11097 2.05777 2.11445 2.11093 2.06475 2.10712 2.11009 2.11622 2.05681 2.11651 2.11825 2.04825 2.12284 2.07371 2.08660 2.12195 2.07498 2.08625 1.95915 1.92858 1.95383 1.87488 1.86856 1.87464 1.95422 1.95579 1.92829 1.87491 1.87081 1.87577 2.08963 2.09517 2.09839 2.08566 2.09141 2.10590 2.08857 2.09421 2.10040 2.09266 2.09209 2.09838 2.98456 0.08199 -0.00095 -3.13768 2.90702 -0.22971 -3.08877 0.11733 0.12165 -2.95621 -3.08327 0.12206 3.13788 -0.01603 -3.06244 0.05837 -1.69112 0.50714 2.56197 0.48168 2.67994 -1.54843 2.50279 -1.58214 0.47268 0.90886 -1.15670 3.07712 -1.24663 2.97099 0.92162 3.02112 0.95555 -1.09382 -1.27286 1.86402 2.82765 -0.31865 0.79106 -2.35524 -1.47756 1.60100 0.61225 -2.59238 2.66324 -0.54139 0.00050 -3.13751 -3.13504 0.01014 -0.00007 -3.14068 3.13549 -0.00512 -3.13892 0.01459 0.00876 -3.12093 -0.00836 3.13829 -3.12653 0.02012 0.00267 -3.10921 3.12099 0.00911 -2.93096 0.23061 0.23404 -2.88757 -0.00057 -3.13414 3.13754 0.00397 -1.05678 3.13392 1.04526 2.08843 -0.00406 -2.09271 0.00715 -3.13784 -3.13936 -0.00116 -1.09508 1.01306 3.10424 2.05163 -2.12342 -0.03224 -0.00032 3.14097 3.14026 -0.00164 0.00448 -3.11521 3.11565 -0.00404 0.00019 -3.13790 3.13371 -0.00438 -0.00011 3.13064 -3.13828 -0.00753 0.00025 3.13833 -3.14103 -0.00295 -0.00578 -3.13649 3.11372 -0.01699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002042 0.000423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.864141e-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 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 27 10 11 5 10 34 6 11 35 18 19 8 9 28 29 10 30 31 11 32 33 14 16 18 15 17 19 20 22 21 23 24 36 25 37 40 41 26 38 27 39 42 43 44 45 46 47 26 48 27 49 50 51 1.2614 1.2683 1.3858 1.4001 1.0377 1.3915 1.3953 1.0323 1.321 1.3192 1.5605 1.563 1.1065 1.1059 1.5412 1.1055 1.1042 1.5263 1.1037 1.1077 1.4338 1.4254 1.4702 1.4333 1.4246 1.4688 1.4176 1.5218 1.4162 1.5218 1.4061 1.0948 1.4058 1.0939 1.1054 1.1083 1.4129 1.097 1.4131 1.0965 1.1069 1.1032 1.1064 1.1074 1.1061 1.1028 1.4162 1.0956 1.4155 1.0953 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 6 6 11 3 4 8 8 8 9 9 28 7 7 7 10 10 30 7 7 7 11 11 32 1 1 3 2 2 4 14 14 16 15 15 17 12 12 20 13 13 21 12 12 24 13 13 25 5 5 12 6 6 13 14 14 26 15 15 27 14 14 14 42 42 43 15 15 15 45 45 46 16 16 26 17 17 27 20 20 24 21 21 25 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 34 34 11 35 35 18 19 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 3 8 8 4 9 9 16 18 18 17 19 19 20 22 22 21 23 23 24 36 36 25 37 37 12 40 40 13 41 41 26 38 38 27 39 39 42 43 44 43 44 44 45 46 47 46 47 47 26 48 48 27 49 49 24 50 50 25 51 51 121.4167 119.7828 117.4288 121.2868 120.2429 118.3702 115.7157 116.2455 114.7236 108.7693 109.1316 110.6379 106.7511 106.4913 112.9893 110.2028 108.5301 111.8599 105.2387 107.7172 112.5095 109.1596 108.909 106.78 111.5682 107.7669 124.5314 121.6438 113.8242 123.2479 122.265 114.3825 119.6152 120.3759 120.0081 119.8153 120.4095 119.7616 118.4123 122.1538 119.4335 118.258 122.1871 119.5543 120.9495 117.9021 121.1483 120.9459 118.3042 120.7276 120.8996 121.2504 117.8465 121.266 121.3687 117.3551 121.6299 118.8148 119.5537 121.5778 118.8881 119.5338 112.2505 110.4994 111.9448 107.4221 107.0631 107.4096 111.9674 112.0577 110.4839 107.424 107.1895 107.4747 119.7268 120.0441 120.2292 119.4997 119.828 120.6602 119.6663 119.9893 120.3441 119.9011 119.8681 120.2279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 34 5 5 34 34 11 35 6 6 35 35 3 3 4 4 9 9 9 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 30 30 31 31 7 7 32 32 33 33 16 16 18 18 14 14 18 18 14 14 16 16 17 17 19 19 15 15 19 19 15 15 17 17 12 12 22 22 12 12 12 20 20 20 13 13 23 23 13 13 13 21 21 21 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 48 48 17 17 49 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 5 5 10 10 10 10 6 6 11 11 11 11 18 18 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 18 18 1 8 1 8 19 19 2 9 2 9 12 40 13 41 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 1 3 1 3 1 3 2 4 2 4 2 4 20 22 20 22 24 36 24 36 5 40 5 40 21 23 21 23 25 37 25 37 6 41 6 41 26 38 26 38 42 43 44 42 43 44 27 39 27 39 45 46 47 45 46 47 26 48 26 48 27 49 27 49 24 50 24 50 25 51 25 51 20 50 20 50 21 51 21 170.9895 4.7037 -0.055 -179.7771 166.5405 -13.1816 -176.9755 6.7215 6.96 -169.394 -176.6697 6.9763 179.7893 -0.9149 -175.4599 3.343 -96.8693 29.0818 146.8141 27.6231 153.5742 -88.6935 143.4229 -90.626 27.1063 52.0533 -66.2939 176.2877 -71.4467 170.206 52.7876 173.0769 54.7296 -62.6888 -72.9135 106.8176 162.0285 -18.2404 45.3403 -134.9287 -84.6549 91.7392 35.0824 -148.5235 152.5925 -31.0134 0.0298 -179.7552 -179.6294 0.5856 -0.0069 -179.9512 179.6536 -0.2907 -179.8363 0.8445 0.5058 -178.8134 -0.4813 179.8061 -179.137 1.1504 0.1544 -178.1415 178.8188 0.523 -167.9206 13.2301 13.423 -165.4263 -0.0317 -179.5689 179.7593 0.2221 -60.5295 179.5812 59.9104 119.6876 -0.2017 -119.8725 0.4105 -179.7883 -179.869 -0.0678 -62.7473 58.0381 177.8554 117.5436 -121.6709 -1.8536 -0.0152 179.9648 179.9273 -0.0928 0.2581 -178.4894 178.5126 -0.2349 0.0101 -179.7878 179.5439 -0.254 -0.0046 179.3729 -179.8045 -0.4271 0.0137 179.8109 -179.9662 -0.169 -0.3339 -179.7091 178.4029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 340.25029999999975 AuxInfo=1/0/N:22,23,26,27,24,25,7,20,21,16,17,8,9,18,19,14,15,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,26.1,27.1/rA:51O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s5s12;s6s13;s14;s15;s14;s15;s16;s17;s20s24;s21s25;s7;s7;s8;s8;s9;s9;s3;s4;s16;s17;s20;s21;s18;s19;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2890052 0.1440991 0.1127981 -14.03307 -10.01745 -10.00197 -9.94697 -9.93249 -9.92034 -9.91979 -9.91257 -9.91191 -9.91160 -9.90638 -9.90455 -9.90249 -9.90189 -9.90020 -9.89729 -9.89671 -9.89377 -9.89329 -9.89277 -9.87651 -9.87545 -0.99804 -0.98215 -0.93937 -0.92373 -0.80324 -0.79098 -0.77910 -0.76658 -0.74259 -0.70428 -0.69957 -0.68923 -0.68076 -0.66254 -0.62173 -0.61645 -0.60163 -0.58769 -0.56776 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0.08665 0.06689 0.08186 -0.09553 0.28306 -0.25604 -0.25232 0.04585 -0.01631 0.36148 0.15684 0.19586 -0.19000 0.19077 0.41470 0.56339 -0.66686 -0.26301 0.29264 0.33659 1.31001 1.59984 -0.86764 -0.18971 0.98920 0.26147 -0.37142 -0.32686 0.88915 -0.37912 0.52023 0.73488 -0.79171 -0.60383 -0.09330 -0.06976 -0.30335 0.06695 0.27740 0.06625 0.25539 0.07441 0.16131 0.02448 0.39604 -0.13886 -0.05653 -0.16617 0.13846 0.34466 -0.43157 0.32978 -0.30135 -0.51097 -0.01819 0.07144 -0.53275 -0.96673 -0.98628 -0.46700 -1.31882 -0.25968 0.18987 0.27127 1.96177 1.74458 -0.09441 -0.84868 0.90981 0.77519 -0.71784 0.74818 0.41664 0.25542 -0.08231 0.52452 -0.32670 0.01530 0.24176 -0.72641 0.47701 0.24193 0.21619 -0.10082 -0.15536 0.53914 -0.02541 -0.18885 -0.47834 0.22759 -0.16102 0.00575 -0.28925 -0.43816 0.43140 -0.06455 0.61472 -0.48116 0.06122 -0.27379 -0.44758 -0.44445 -0.38027 -0.17241 0.45762 -0.62151 -0.41564 -0.13615 -0.37746 0.42538 0.39895 0.13199 -1.39058 -0.27963 0.57738 -0.77622 -0.23750 -1.00576 -1.39099 1.18191 0.35964 0.83569 0.31070 0.56670 2.59095 0.97324 0.65366 -0.54308 -0.58210 -0.83235 0.11526 -0.57565 -0.40248 0.00818 -0.26832 0.01464 0.53671 -1.99317 -1.97263 -0.32135 0.06342 0.05006 -0.08850 -0.01561 0.00753 -0.00718 0.10056 0.02476 0.00041 -0.07163 -0.03541 -0.05837 -0.00525 0.00105 -0.00227 -0.06539 0.00983 0.07018 0.03130 -0.04500 0.00516 -0.03996 -0.02401 0.01804 0.00090 0.01222 -0.00295 -0.00166 0.00335 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 2.5413 0.9361 0.3438 2.7299 -154.1212 -129.1718 -167.4334 7.4382 -5.6183 -0.5360 -3.8791 21.0703 -17.1913 7.4382 -5.6183 -0.5360 33.2178 147.4496 108.5676 16.1906 62.4399 22.1464 13.6765 -11.8338 32.2478 -42.5358 -3753.2543 -7388.6652 -1478.6324 -249.4513 -185.0745 -186.2558 58.2179 -316.9102 166.4691 -1943.0338 -779.4857 -1695.9708 42.3661 -33.4605 -72.0478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.25029999999975 AuxInfo=1/0/N:22,23,26,27,24,25,7,20,21,16,17,8,9,18,19,14,15,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,26.1,27.1/rA:51O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s5s12;s6s13;s14;s15;s14;s15;s16;s17;s20s24;s21s25;s7;s7;s8;s8;s9;s9;s3;s4;s16;s17;s20;s21;s18;s19;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1968053 0.1441871 0.0962468 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= 302 303 304 305 306 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 18642 LenP2D= 56323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.60D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1181.93757380298 -1181.79889133422 0.138682468762 -1182.30950013433 -0.510608800106 -1182.40865167544 -0.099151541110 -1182.47458617293 -0.065934497496 -1182.47834940015 -0.003763227220 -1182.47918540276 -0.000836002607 -1182.47925546824 -0.000070065475 -1182.47926755829 -0.000012090051 -1182.47928981096 -0.000022252672 -1182.47930168476 -0.000011873797 -1182.47929490814 0.000006776612 -1182.47930327824 -0.000008370099 -1182.47930355864 -0.000000280402 -1182.47930356115 -0.000000002508 -1182.47930356161 -0.000000000460 -1182.47930356164 -0.000000000028 -1182.47930356163 0.000000000013 -1182.47930356 18 1.177821991388e+03 -7.751992216830e+03 2.893196930507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.99805065e-01 3.68270441e-01 1.35247548e-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 48 49 50 51 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005090841 -0.016224531 -0.068631517 -0.037836257 -0.018918532 0.057451376 0.001449157 0.005417226 -0.002328246 -0.004468980 0.008189329 0.005865367 -0.001791007 0.002869217 -0.004059192 -0.000577178 0.000959471 0.003176844 0.006089601 0.014016161 -0.012452816 -0.011545484 0.008323843 0.001370655 0.009437849 0.011383489 0.009633685 -0.011822616 0.009407681 0.073091944 0.043382769 0.013207644 -0.053861784 0.001485799 0.009951918 0.004449783 0.001774379 0.007491289 -0.002769627 -0.000433113 -0.004716604 0.005042413 0.000724707 -0.004950575 -0.004936837 -0.004953780 0.005988065 -0.009387181 0.004581045 0.004452151 0.007338444 -0.002108101 -0.014339339 0.002149072 -0.000499946 -0.012710738 0.000435921 0.001010632 -0.002418915 0.002504229 -0.002219012 -0.002221940 -0.003224706 0.011777441 0.004223753 0.007026018 -0.012255420 0.007647178 -0.006807037 -0.005362380 0.001245941 -0.008370349 0.005339503 -0.003019910 0.008364043 -0.003014676 -0.011965594 -0.002582825 0.000856086 -0.011466748 0.002677309 -0.002930280 0.000151534 0.000990428 0.001341106 -0.002518037 0.001592237 0.001930134 -0.002573876 -0.000205454 0.003592255 -0.004389939 -0.000653923 -0.001613359 -0.006173353 -0.003719603 -0.000031749 -0.002589196 -0.002618113 -0.000506167 0.000368999 -0.003487758 0.001269953 0.002337515 -0.002114700 0.000056606 0.002499989 0.000315447 0.001739340 0.002812162 0.001008474 0.002737848 -0.003439754 0.003188567 -0.003092915 -0.001904856 -0.002836340 0.003294755 0.006802487 0.001239130 -0.000873280 0.008874290 -0.004010827 -0.001049742 0.001216168 0.001579142 -0.001173283 -0.003902581 -0.000094484 -0.002195490 0.003311765 0.005360634 0.001715372 0.001259159 -0.001437262 0.003695228 0.002787658 -0.005292708 0.000119630 -0.004074115 -0.000036337 -0.003559214 -0.000903060 -0.004165539 0.002888604 -0.001902327 0.004321736 -0.001592864 -0.004942132 -0.001271595 0.000125652 -0.004929433 0.001183864 0.073091944 0.012591920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1182.50491883418 -1182.50489197597 0.000026858213 -1182.50523508348 -0.000343107511 -1182.50524359688 -0.000008513401 -1182.50523703167 0.000006565213 -1182.50524571292 -0.000008681249 -1182.50524602089 -0.000000307977 -1182.50524602340 -0.000000002502 -1182.50524602391 -0.000000000513 -1182.50524602399 -0.000000000085 -1182.50524602401 -0.000000000014 -1182.50524602 11 1.176668066875e+03 -7.490963802667e+03 2.763265163590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.106492 0.113185 0.115200 0.116661 0.123618 0.124572 0.129579 0.135142 0.138986 0.142215 0.142798 0.145782 0.149020 0.149612 0.152924 0.155393 0.159640 0.162674 0.172703 0.176782 0.185324 0.190705 0.195616 0.208286 0.210143 0.212426 0.223308 0.228444 0.230893 0.232644 0.237835 0.240416 0.243636 0.253245 0.257342 0.264922 0.268027 0.277322 0.281091 0.283585 0.284349 0.291329 0.294264 0.299982 0.304760 0.305692 0.310417 0.315637 0.319658 0.333048 0.335063 0.339074 0.346371 0.347196 0.351216 0.354739 0.360283 0.363986 0.367756 0.371339 0.373368 0.375821 0.381227 0.384749 0.387326 0.389116 0.391811 0.395080 0.398265 0.404086 0.404637 0.406261 0.413452 0.416694 0.421604 0.427828 0.435141 0.437596 0.437720 0.455230 0.457900 0.465434 0.467742 0.475854 0.479788 0.484425 0.491966 0.494382 0.504295 0.511280 0.520828 0.533197 0.546550 0.550526 0.555751 0.568619 0.570287 0.578108 0.593657 0.602071 0.608780 0.612561 0.620801 0.636239 0.637074 0.639767 0.645401 0.657051 0.660695 0.672018 0.688058 0.691525 0.698672 0.724541 0.742230 0.745619 0.750295 0.765775 0.770609 0.790564 0.800402 0.802576 0.832774 0.866354 0.878955 0.884135 0.891647 0.903483 0.914595 0.925883 0.930626 0.943420 0.947398 0.965641 0.969247 0.972442 0.988925 1.002013 1.016025 1.022592 1.027328 1.036061 1.050832 1.063324 1.068900 1.072242 1.081968 1.091795 1.098959 1.109162 1.121677 1.134144 1.142242 1.149174 1.155336 1.159999 1.187534 1.188178 1.208239 1.222952 1.235227 1.264777 1.287210 1.302220 1.316560 1.333965 1.347846 1.368046 1.394405 1.431493 1.453484 1.490969 1.506079 1.513299 1.564017 1.689141 1.737545 22.292852 22.312483 22.382293 22.454576 22.524661 22.536537 22.566086 22.585939 22.587674 22.607532 22.620866 22.626057 22.634783 22.640762 22.650788 22.681376 22.684081 22.700727 22.716622 22.793152 22.796540 31.423376 31.456307 31.515807 31.556642 41.550613 41.572255 29.117170 29.117507 22.044915 22.046530 22.044458 22.046590 15.957549 15.957796 15.953173 15.953034 15.955903 15.956321 15.953913 15.958882 15.955804 15.955833 15.954048 15.954904 15.956307 15.953501 15.955258 15.955901 15.955978 15.954950 15.955655 15.954228 15.955729 2.250098 2.253075 2.390630 2.392204 1.855939 1.668398 1.635545 1.784501 1.487760 1.511643 1.517844 1.616265 1.635328 1.623263 1.542217 1.532836 1.618860 1.601068 1.623716 1.487774 1.473039 1.458327 1.537679 1.586992 1.630390 1.390723 1.353973 1.171547 1.203975 1.168543 1.201858 1.386015 1.430198 1.343711 1.365464 1.327744 1.270705 1.275381 1.208518 1.302803 1.333778 1.222827 1.609917 1.416525 1.362510 1.273501 1.186484 1.555982 1.175704 1.779346 1.312776 1.229324 1.296792 1.239970 1.480672 1.363673 1.394441 1.478278 1.404942 1.574251 1.520816 1.822098 1.468592 1.172928 2.139940 2.048784 1.163005 1.650362 2.320641 1.736792 1.674785 1.652813 1.964996 1.493199 1.409419 1.983166 1.669255 1.753951 1.349270 1.566077 1.406389 1.278753 1.317179 1.379092 1.350680 1.381935 1.544331 1.260608 1.465077 1.502156 1.373835 1.213368 1.561975 1.213714 1.506970 1.199675 1.376908 1.430635 1.185209 1.206128 1.378677 1.281066 1.477713 1.131096 1.144718 1.350235 1.172879 1.288513 1.368149 1.261219 1.451623 1.541268 1.148065 1.427875 1.361827 1.262352 1.610156 1.446945 1.422791 1.447798 1.408447 1.331364 1.556883 1.262265 1.568178 1.479993 1.380690 1.379402 1.551950 1.455075 1.341648 1.734316 1.395227 1.513056 1.695846 1.804787 1.605366 1.860615 1.957484 1.785818 1.679543 1.825201 2.160437 1.811732 1.728289 1.820898 1.881488 2.390044 1.722781 1.814141 2.409300 1.721256 1.714556 1.825524 2.240656 1.927471 2.060401 1.812511 1.876441 1.827844 1.726847 1.835666 1.882930 1.920531 2.070106 1.996266 2.093964 1.987030 2.301079 2.420701 2.291892 2.242161 2.106941 2.147138 2.577775 2.012282 2.287057 2.102278 1.959626 1.988952 2.303274 2.082505 2.539299 2.399673 2.213314 2.116354 2.193651 2.288636 2.378041 2.540172 2.295291 2.342799 2.781938 2.590424 2.045927 2.041469 2.099579 2.329913 2.335808 2.438554 2.469382 2.416407 2.317564 2.420685 2.513859 2.471140 2.609916 2.539074 2.436992 2.683489 2.733287 2.964094 2.782848 2.932174 2.921457 2.916702 2.784909 2.832844 2.934258 2.974448 2.927330 2.952302 2.982166 2.969640 2.904977 2.954974 2.938425 2.886116 2.932692 2.592292 2.664618 2.694345 2.652427 2.643584 2.681383 2.659557 2.689214 2.733813 2.748149 2.701617 2.656212 2.616978 2.792984 2.749000 2.757975 2.849809 2.761373 2.753384 3.054278 2.989533 3.043077 3.012989 2.784114 2.790632 2.821035 3.339512 3.142045 3.257005 3.012218 3.833476 3.063246 3.887409 5.118623 5.171587 57.411917 57.411122 57.411813 57.402480 57.409796 57.411600 57.403373 57.405342 57.404523 57.403515 57.395019 57.401820 57.392742 57.396661 57.376318 57.394412 57.393229 57.396001 57.396468 57.382019 57.383338 80.088990 80.091391 80.051262 80.046959 105.845226 105.843954 1.176668066875D+03 PT52600.600S Sat Mar 3 08:05:19 2018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13244 0.85923 0.97478 0.82269 1.02954 1.30323 1.08017 0.36463 0.41336 0.20139 1.13242 0.85924 0.97037 0.83703 1.03185 1.32422 1.06116 0.32611 0.41808 0.24980 1.15925 0.83099 0.83643 0.74380 1.15702 0.92530 0.99581 0.44706 0.12153 0.18415 1.15923 0.83101 0.83479 0.73941 1.14241 0.91309 1.02951 0.40268 0.09361 0.24013 1.15987 0.83013 0.89931 0.77289 0.86119 0.84556 1.17172 0.25464 -0.05267 0.21801 1.15991 0.83011 0.90578 0.76228 0.89804 0.83939 1.13232 0.25527 -0.07710 0.21224 1.17428 0.81426 0.72536 0.61462 0.84890 0.92657 0.88533 0.06089 0.23686 0.12415 1.17422 0.81417 0.72362 0.65751 0.88209 0.87997 0.93090 0.12329 0.14395 0.20039 1.17423 0.81417 0.72297 0.66575 0.91460 0.86939 0.90796 0.19385 0.13046 0.15918 1.17450 0.81405 0.79261 0.22864 0.74596 0.89604 0.86037 0.14578 0.09733 0.02974 1.17451 0.81399 0.79462 0.23681 0.76795 0.90875 0.82037 0.09849 0.06921 0.06685 1.17432 0.81384 0.75374 0.44067 0.84254 0.90226 0.88018 0.08774 -0.16260 -0.02281 1.17430 0.81384 0.75398 0.42145 0.84588 0.89517 0.88629 0.07056 -0.12582 -0.02120 1.17438 0.81386 0.75830 0.38163 0.81462 0.92576 0.85184 0.07125 -0.14676 0.00387 1.17438 0.81384 0.75830 0.39587 0.81517 0.92009 0.85604 0.05962 -0.11350 0.00238 1.17437 0.81396 0.75432 0.54868 0.81885 0.94614 0.85731 0.17919 0.14210 0.14751 1.17437 0.81396 0.75423 0.54125 0.82593 0.93315 0.86433 0.21308 0.12654 0.14091 1.17433 0.81402 0.76317 0.54739 0.78912 0.89809 0.92269 0.23541 0.05752 0.18625 1.17434 0.81402 0.76500 0.53711 0.78951 0.91315 0.90597 0.23798 0.06536 0.19383 1.17436 0.81399 0.75371 0.52450 0.83096 0.93006 0.86906 0.19387 0.15231 0.18211 1.17437 0.81398 0.75499 0.52651 0.83320 0.92328 0.87175 0.19878 0.11843 0.17791 1.17413 0.81423 0.71993 0.75421 0.91376 0.94422 0.89810 0.18550 0.27449 0.18126 1.17413 0.81422 0.71967 0.75757 0.91569 0.94541 0.89694 0.18633 0.26117 0.17757 1.17437 0.81413 0.75321 0.52031 0.83245 0.91978 0.87595 0.21161 -0.03515 0.18730 1.17437 0.81413 0.75406 0.51525 0.82903 0.91776 0.88074 0.18886 -0.01089 0.18223 1.17439 0.81411 0.75618 0.51131 0.81854 0.93992 0.86230 0.14876 0.12158 0.09070 1.17439 0.81411 0.75622 0.51469 0.81663 0.93922 0.86563 0.13189 0.14608 0.08278 0.51052 0.25728 0.51236 0.25805 0.51057 0.26034 0.50555 0.25247 0.50527 0.24904 0.50962 0.26108 0.48255 0.18630 0.49367 0.21351 0.51441 0.21844 0.51686 0.22777 0.52053 0.23849 0.51906 0.23607 0.51327 0.25544 0.51338 0.25820 0.50723 0.21769 0.51307 0.25301 0.51205 0.26105 0.50432 0.21355 0.51237 0.26467 0.51202 0.24977 0.51976 0.24823 0.51955 0.24798 0.52003 0.25097 0.51974 0.24914 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 48 49 50 51 O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.181446 -0.210288 -0.401345 -0.385885 0.039353 0.081733 -0.411214 -0.530114 -0.552576 0.214975 0.248436 0.290124 0.285541 0.351250 0.317819 -0.382439 -0.387755 -0.387991 -0.396276 -0.424929 -0.393199 -0.859833 -0.848700 -0.253961 -0.245546 -0.237797 -0.241644 0.232200 0.229596 0.229091 0.241978 0.245691 0.229304 0.331146 0.292823 0.267154 0.255369 0.240983 0.244869 0.231282 0.228424 0.275079 0.233917 0.226909 0.282128 0.222958 0.238213 0.232008 0.232463 0.229004 0.231114 0.00000 -14.02893 -10.02300 -9.99236 -9.95761 -9.93004 -9.92851 -9.92739 -9.92538 -9.92069 -9.91543 -9.91268 -9.91110 -9.90999 -9.90764 -9.90700 -9.90636 -9.90602 -9.90232 -9.89993 -9.89832 -9.89448 -9.89161 -0.98055 -0.94971 -0.93297 -0.90460 -0.80739 -0.78431 -0.78031 -0.76063 -0.73500 -0.70960 -0.69751 -0.69208 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0.29426 0.29998 0.30476 0.30569 0.31042 0.31564 0.31966 0.33305 0.33506 0.33907 0.34637 0.34720 0.35122 0.35474 0.36028 0.36399 0.36776 0.37134 0.37337 0.37582 0.38123 0.38475 0.38733 0.38912 0.39181 0.39508 0.39827 0.40409 0.40464 0.40626 0.41345 0.41669 0.42160 0.42783 0.43514 0.43760 0.43772 0.45523 0.45790 0.46543 0.46774 0.47585 0.47979 0.48443 0.49197 0.49438 0.50430 0.51128 0.52083 0.53320 0.54655 0.55053 0.55575 0.56862 0.57029 0.57811 0.59366 0.60207 0.60878 0.61256 0.62080 0.63624 0.63707 0.63977 0.64540 0.65705 0.66070 0.67202 0.68806 0.69152 0.69867 0.72454 0.74223 0.74562 0.75030 0.76577 0.77061 0.79056 0.80040 0.80258 0.83277 0.86635 0.87895 0.88413 0.89165 0.90348 0.91459 0.92588 0.93063 0.94342 0.94740 0.96564 0.96925 0.97244 0.98892 1.00201 1.01603 1.02259 1.02733 1.03606 1.05083 1.06332 1.06890 1.07224 1.08197 1.09179 1.09896 1.10916 1.12168 1.13414 1.14224 1.14917 1.15534 1.16000 1.18753 1.18818 1.20824 1.22295 1.23523 1.26478 1.28721 1.30222 1.31656 1.33396 1.34785 1.36805 1.39440 1.43149 1.45348 1.49097 1.50608 1.51330 1.56402 1.68914 1.73755 22.29285 22.31248 22.38229 22.45458 22.52466 22.53654 22.56609 22.58594 22.58767 22.60753 22.62087 22.62606 22.63478 22.64076 22.65079 22.68138 22.68408 22.70073 22.71662 22.79315 22.79654 31.42338 31.45631 31.51581 31.55664 41.55061 41.57225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 N 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13253 0.85917 0.97695 0.84736 1.03782 1.29724 1.03856 0.34734 0.43998 0.25063 1.13249 0.85922 0.96839 0.86583 1.03808 1.31460 1.03381 0.35409 0.44887 0.26863 1.15925 0.83099 0.83855 0.73378 1.09304 0.94034 1.04644 0.36950 0.13006 0.24034 1.15925 0.83101 0.83927 0.71759 1.12208 0.91391 1.04374 0.39253 0.10162 0.24804 1.15990 0.83008 0.90028 0.79214 0.93947 0.83947 1.07974 0.23829 -0.03662 0.22656 1.15992 0.83006 0.90208 0.79048 0.97806 0.82516 1.05306 0.24777 -0.04885 0.22002 1.17433 0.81425 0.72679 0.62736 0.82575 0.92314 0.89199 0.04365 0.20410 0.15438 1.17425 0.81419 0.72424 0.66286 0.87744 0.88426 0.91844 0.11908 0.16894 0.16942 1.17426 0.81419 0.72481 0.66444 0.89207 0.86393 0.92336 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0.81429 0.72105 0.74363 0.90977 0.93536 0.88824 0.20170 0.26651 0.18018 1.17419 0.81430 0.72160 0.74084 0.89225 0.93280 0.90726 0.17957 0.26465 0.20119 1.17440 0.81414 0.75328 0.53544 0.81955 0.90413 0.88491 0.21573 -0.01091 0.14696 1.17440 0.81409 0.75473 0.54147 0.87607 0.91633 0.81759 0.15762 -0.01553 0.18823 1.17443 0.81415 0.75650 0.52268 0.80801 0.92285 0.86864 0.17916 0.13638 0.04981 1.17443 0.81412 0.75799 0.52595 0.85114 0.94010 0.80556 0.07413 0.14538 0.14548 0.51087 0.24925 0.51420 0.25846 0.51041 0.26288 0.50885 0.25255 0.50869 0.24083 0.51196 0.28030 0.47721 0.17775 0.49306 0.21852 0.51109 0.20373 0.51254 0.21712 0.51698 0.25228 0.51664 0.25267 0.51403 0.25363 0.51490 0.27340 0.50783 0.24953 0.51178 0.25953 0.50774 0.25835 0.50793 0.26429 0.50821 0.25816 0.51131 0.25149 0.51586 0.25579 0.51368 0.23782 0.51611 0.25778 0.51566 0.25451 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 48 49 50 51 O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.227576 -0.284010 -0.382298 -0.369038 0.030672 0.042239 -0.385731 -0.513141 -0.548278 0.200029 0.285218 0.300305 0.272765 0.319311 0.329021 -0.369500 -0.322543 -0.395950 -0.373662 -0.426508 -0.410115 -0.834919 -0.828654 -0.237618 -0.225003 -0.232599 -0.234273 0.239878 0.227344 0.226713 0.238605 0.250484 0.207739 0.345035 0.288415 0.285179 0.270336 0.230747 0.230690 0.232348 0.211699 0.242647 0.228690 0.233912 0.227779 0.233630 0.237202 0.228348 0.248505 0.226103 0.229825 0.00000 2.47308030e+00 -1.03020313e-01 -1.51140210e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2859 -0.2619 -0.3842 6.3031 -157.4897 -130.8219 -158.6446 14.9668 -20.7435 1.7204 -8.5043 18.1635 -9.6592 14.9668 -20.7435 1.7204 159.3942 121.2822 105.6032 56.3753 6.7077 -11.9144 55.1412 2.4207 30.6343 -25.0621 -5392.3328 -7398.0104 -1908.5966 6.9409 732.4646 74.7586 55.2882 699.9420 18.6117 -2171.0785 -1166.9395 -1740.6708 170.5037 85.4068 -1.8105 0 -1182.505246 5.527E-9 5.503E-6 -6.3227485,13.5041211,-7.1813726,11.1274453,-15.422292,1.2790967 C01 [X(C21H24N4O2)] 2.4730803 -0.1030203 -0.1511402 @ 0.000004017 0.000001063 -0.000000452 -0.000002999 -0.000003901 0.000005034 0.000006346 -0.000003425 -0.000010456 -0.000001912 -0.000010044 0.000005397 0.000001609 0.000003475 -0.000001776 -0.000006780 0.000015190 0.000008644 0.000003714 -0.000004282 -0.000004568 0.000008325 0.000001181 0.000002057 0.000001404 0.000011013 0.000002241 -0.000005507 0.000001939 -0.000003365 0.000014700 -0.000003451 -0.000003314 -0.000010202 0.000004636 0.000003163 0.000002137 0.000016091 0.000005118 -0.000014210 -0.000000710 -0.000001110 -0.000002932 -0.000002323 0.000006118 0.000001106 -0.000000089 -0.000005340 -0.000004259 -0.000018992 0.000002642 0.000000052 -0.000000468 -0.000007748 -0.000003716 -0.000018179 -0.000014130 -0.000000953 0.000004694 -0.000001497 -0.000008700 -0.000001971 0.000004782 -0.000005734 -0.000006335 -0.000002514 0.000005064 0.000000411 -0.000003146 -0.000001641 0.000000344 -0.000002960 -0.000003596 0.000016998 0.000008908 -0.000000907 0.000002690 -0.000004552 0.000005078 -0.000009156 -0.000002048 0.000004154 -0.000001213 0.000000236 0.000002818 -0.000000666 -0.000002768 0.000001320 -0.000000421 -0.000001335 0.000003708 0.000000559 -0.000004835 -0.000000767 -0.000002685 -0.000000773 0.000003798 -0.000001711 0.000002407 -0.000003901 0.000002011 0.000002775 0.000004531 -0.000000281 0.000003400 0.000003016 0.000002702 -0.000003828 0.000003807 0.000003720 0.000000487 -0.000003450 0.000001384 -0.000004771 0.000002585 -0.000003047 0.000006711 -0.000001916 0.000002040 -0.000001187 0.000003769 0.000000250 0.000007560 0.000003207 0.000003295 0.000000478 -0.000009408 0.000003607 0.000000405 -0.000000347 0.000003934 -0.000003420 0.000005012 -0.000004389 0.000008922 0.000004910 -0.000002954 0.000006797 0.000001601 -0.000002941 0.000006098 -0.000001066 0.000001792 -0.000004694 -0.000001359 -0.000003069 -0.000000987 -0.000003603 0.000001794 -0.000004112 -0.000001921 -0.000000105 0.000001303 340.25029999999975 AuxInfo=1/0/N:22,23,26,27,24,25,7,20,21,16,17,8,9,18,19,14,15,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,26.1,27.1/rA:51O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s5s12;s6s13;s14;s15;s14;s15;s16;s17;s20s24;s21s25;s7;s7;s8;s8;s9;s9;s3;s4;s16;s17;s20;s21;s18;s19;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000267015 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.25029999999975 0 1 AuxInfo=1/0/N:22,23,26,27,24,25,7,20,21,16,17,8,9,18,19,14,15,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,26.1,27.1/rA:51O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s5s12;s6s13;s14;s15;s14;s15;s16;s17;s20s24;s21s25;s7;s7;s8;s8;s9;s9;s3;s4;s16;s17;s20;s21;s18;s19;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2206.inp" -scrdir="/scratch/" chk=000267015-Freq.chk nprocshared=4 mem=3GB #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 000267015 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000125 0.000041 0.082010 0.024280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.332592e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2368.5253809438 318 744 318 97 97 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 51 51 51 1.00e+00 60 F C21H24N4O2 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 0 0 0 0 340.25029999999975 AuxInfo=1/0/N:22,23,26,27,24,25,7,20,21,16,17,8,9,18,19,14,15,12,13,10,11,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,26.1,27.1/rA:51O1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s3s8;s2s4s9;;;s12;s13;s12;s13;s5s12;s6s13;s14;s15;s14;s15;s16;s17;s20s24;s21s25;s7;s7;s8;s8;s9;s9;s3;s4;s16;s17;s20;s21;s18;s19;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1968053 0.1441871 0.0962468 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= 22155 NPrTT= 113214 LenC2= 18642 LenP2D= 56323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.60D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1181.97205051126 -1181.25673757295 0.715312938311 -1182.05347652213 -0.796738949181 -1182.43168863299 -0.378212110858 -1182.44745752462 -0.015768891631 -1182.50201411974 -0.054556595116 -1182.50472503451 -0.002710914776 -1182.50494820094 -0.000223166432 -1182.50508850395 -0.000140303005 -1182.50509947315 -0.000010969204 -1182.50522087456 -0.000121401411 -1182.50523229332 -0.000011418761 -1182.50522838349 0.000003909830 -1182.50523302812 -0.000004644626 -1182.50523317724 -0.000000149119 -1182.50523318289 -0.000000005655 -1182.50523318297 -0.000000000079 -1182.50523318299 -0.000000000020 -1182.50523318307 -0.000000000072 -1182.50523318 19 1.176668161874e+03 -7.490964160729e+03 2.763265384728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 402653184 MDV= 402444899 LenX= 402444899 LenY= 402343334 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652352 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.38D+03 2.32D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 3.83D+02 2.65D+00. 153 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.56D+00 6.59D-02. 153 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 6.82D-04 1.64D-03. 103 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 8.90D-08 2.81D-05. 9 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.34D-11 4.00D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 4.02D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 727 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.935 -11.493 239.607 -1.230 -13.536 204.811 866.178 -17.159 407.183 6.302 -58.063 438.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11212.100S Sat Mar 3 08:52:26 2018 -18.75595 -18.72508 -14.08227 -14.05482 -14.04448 -14.02893 -10.02300 -9.99236 -9.95760 -9.93005 -9.92850 -9.92740 -9.92537 -9.92069 -9.91543 -9.91268 -9.91110 -9.90998 -9.90763 -9.90699 -9.90636 -9.90602 -9.90233 -9.89993 -9.89832 -9.89448 -9.89161 -0.98054 -0.94971 -0.93297 -0.90460 -0.80739 -0.78431 -0.78031 -0.76062 -0.73501 -0.70960 -0.69751 -0.69207 -0.67847 -0.65891 -0.63235 -0.61964 -0.60554 -0.58781 -0.57005 -0.55886 -0.54841 -0.53365 -0.52611 -0.52395 -0.50883 -0.48958 -0.46956 -0.46107 -0.45210 -0.44556 -0.43724 -0.42120 -0.41487 -0.40491 -0.40473 -0.39400 -0.39055 -0.38853 -0.38540 -0.38119 -0.37819 -0.37521 -0.36825 -0.36729 -0.36641 -0.35882 -0.35221 -0.35071 -0.33938 -0.33323 -0.33303 -0.32101 -0.31580 -0.31200 -0.30883 -0.30764 -0.30527 -0.29729 -0.29286 -0.28714 -0.26129 -0.24924 -0.23952 -0.22574 -0.22231 -0.22065 -0.21522 -0.20579 -0.19166 -0.18314 -0.09760 -0.07743 -0.04337 -0.03832 -0.02893 -0.01152 -0.00411 0.01565 0.02746 0.06542 0.07729 0.08755 0.09126 0.09687 0.09950 0.10199 0.10206 0.10649 0.11319 0.11520 0.11665 0.12362 0.12458 0.12958 0.13515 0.13899 0.14222 0.14279 0.14578 0.14903 0.14961 0.15293 0.15540 0.15964 0.16268 0.17269 0.17678 0.18533 0.19072 0.19561 0.20829 0.21014 0.21245 0.22331 0.22845 0.23092 0.23264 0.23782 0.24042 0.24364 0.25327 0.25738 0.26492 0.26803 0.27733 0.28109 0.28359 0.28435 0.29133 0.29427 0.30000 0.30475 0.30573 0.31041 0.31565 0.31965 0.33306 0.33506 0.33908 0.34637 0.34722 0.35121 0.35475 0.36029 0.36400 0.36777 0.37134 0.37338 0.37584 0.38126 0.38476 0.38733 0.38911 0.39182 0.39506 0.39827 0.40410 0.40462 0.40627 0.41348 0.41668 0.42158 0.42783 0.43510 0.43757 0.43771 0.45525 0.45789 0.46544 0.46775 0.47585 0.47980 0.48442 0.49195 0.49437 0.50429 0.51128 0.52084 0.53322 0.54656 0.55054 0.55574 0.56862 0.57029 0.57812 0.59365 0.60208 0.60879 0.61257 0.62082 0.63624 0.63708 0.63977 0.64540 0.65704 0.66069 0.67204 0.68804 0.69151 0.69867 0.72452 0.74222 0.74561 0.75029 0.76578 0.77060 0.79057 0.80041 0.80256 0.83280 0.86631 0.87895 0.88411 0.89163 0.90349 0.91460 0.92587 0.93064 0.94342 0.94738 0.96566 0.96925 0.97245 0.98889 1.00202 1.01603 1.02260 1.02732 1.03605 1.05084 1.06332 1.06889 1.07228 1.08197 1.09180 1.09897 1.10915 1.12169 1.13416 1.14224 1.14917 1.15532 1.16002 1.18758 1.18820 1.20830 1.22293 1.23523 1.26482 1.28722 1.30224 1.31657 1.33396 1.34784 1.36803 1.39439 1.43146 1.45350 1.49098 1.50610 1.51330 1.56402 1.68913 1.73754 22.29286 22.31248 22.38229 22.45457 22.52467 22.53653 22.56608 22.58594 22.58768 22.60754 22.62087 22.62605 22.63477 22.64076 22.65078 22.68138 22.68408 22.70073 22.71662 22.79315 22.79655 31.42339 31.45631 31.51582 31.55664 41.55060 41.57225 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 48 49 50 51 O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.227475 -0.284008 -0.382221 -0.368991 0.030751 0.042187 -0.385704 -0.513204 -0.548332 0.199844 0.285183 0.300304 0.272838 0.319236 0.329128 -0.369360 -0.322625 -0.395988 -0.373649 -0.426472 -0.410161 -0.834927 -0.828726 -0.237625 -0.224952 -0.232596 -0.234282 0.239870 0.227355 0.226719 0.238607 0.250515 0.207756 0.345039 0.288389 0.285116 0.270377 0.230724 0.230690 0.232398 0.211676 0.242625 0.228693 0.233915 0.227794 0.233650 0.237214 0.228338 0.248456 0.226082 0.229827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N N C C C C C C C C C C C C C C C C C C C C C -0.227475 -0.284008 -0.037182 -0.080603 0.030751 0.042187 0.081521 -0.047877 -0.090061 0.199844 0.285183 0.300304 0.272838 0.319236 0.329128 -0.084244 -0.052248 -0.163589 -0.161973 -0.195748 -0.179471 -0.129693 -0.130068 -0.009287 0.023504 -0.006514 -0.004454 0.00000 -3.56804279e-02 2.36000143e+00 7.61019315e-01 4.37934615e+02 -1.14933257e+01 2.39606913e+02 -1.22962421e+00 -1.35359629e+01 2.04811241e+02 -2.6203 -0.0006 0.0003 0.0007 4.3836 4.7911 15.4295 23.5727 27.5084 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3174 23.5577 27.4938 30.2523 37.6602 49.8767 64.8834 67.1774 89.9735 99.4848 137.6515 154.6600 162.6304 166.6158 172.4170 183.7897 186.5263 200.7280 212.3149 219.7641 236.2391 244.1338 264.7570 271.7139 325.8835 342.4032 367.7308 369.2152 387.6052 411.8714 421.0605 458.8789 459.0878 481.3287 486.5381 522.7120 530.8001 534.7361 536.9351 584.2695 604.5280 625.7230 628.8914 637.7395 683.0217 723.9654 728.7737 729.2434 745.6689 770.1786 772.7382 781.7073 783.0949 820.2701 839.7087 856.1627 864.7743 884.7090 885.7257 926.4729 937.6511 944.0954 953.8480 966.2317 966.9330 985.1166 986.0156 991.9564 1000.8381 1002.3836 1003.2643 1039.4724 1042.5543 1043.1949 1045.4497 1048.1584 1063.8521 1076.3066 1107.9400 1113.2731 1135.0290 1169.8472 1173.3431 1176.5685 1197.2538 1197.8364 1206.6824 1247.2342 1250.1404 1257.0769 1272.0404 1294.0676 1295.3125 1306.3062 1325.5955 1332.7703 1346.8019 1349.1124 1383.8870 1385.8549 1399.4171 1402.0715 1436.5737 1437.3438 1456.3360 1460.6953 1471.2078 1471.8713 1473.1226 1475.7582 1477.6801 1484.4338 1485.2644 1506.2736 1534.0582 1559.5336 1561.1910 1586.4330 1586.7460 1607.4349 1612.9569 1614.3751 1639.2565 2971.9554 2973.2326 2983.6646 2989.8536 3001.3677 3010.8299 3018.2329 3048.6541 3048.8553 3052.2716 3075.3012 3078.8074 3082.6598 3086.8194 3116.3698 3123.3579 3133.3045 3139.9543 3150.1361 3156.5997 3165.3459 3173.4300 3287.6307 3373.5163 4.9437 4.5942 6.4796 4.9901 4.4856 5.6201 5.1303 5.0125 4.0936 4.5814 4.4603 4.2384 1.6699 1.1055 2.0075 3.4422 2.9100 4.1763 5.4831 3.6232 3.4333 3.3927 3.1473 3.0063 3.7679 4.6843 3.7419 3.7936 3.5530 3.2160 2.8684 2.8614 2.8613 4.0015 4.0284 3.8075 4.8676 3.3782 3.9080 4.5558 4.5086 1.6737 6.0228 2.6406 2.7890 4.3561 2.9164 2.5631 1.3875 1.6693 1.4422 3.3945 2.9312 3.0678 3.9764 3.0055 2.0685 1.3098 1.3047 2.7601 1.5331 1.5406 3.8693 1.4210 1.4148 1.6031 1.6372 3.4226 2.2475 1.3443 1.5076 2.7931 1.5666 1.5576 2.1169 2.0957 3.6046 3.3869 1.8068 1.9937 1.6553 1.7563 1.0730 1.0800 1.9143 2.1094 1.2741 2.1480 2.1492 2.0311 1.4339 1.5465 1.5214 1.2893 1.4094 1.6324 1.9677 1.4816 3.6964 2.9388 1.3117 1.3113 2.1874 2.1594 1.1119 1.1448 1.2950 1.9341 1.4736 1.0732 1.0480 1.3001 1.3410 1.9557 2.0133 3.9361 5.8314 5.7185 4.7283 6.4860 6.1772 6.3140 5.1083 1.0408 1.0382 1.0838 1.0616 1.0622 1.0614 1.0868 1.0971 1.0974 1.1022 1.1016 1.1000 1.0979 1.0976 1.0868 1.0868 1.0890 1.0903 1.0941 1.0953 1.0997 1.0976 1.0787 1.0757 0.0007 0.0015 0.0029 0.0027 0.0037 0.0082 0.0127 0.0133 0.0195 0.0267 0.0498 0.0597 0.0260 0.0181 0.0352 0.0685 0.0597 0.0991 0.1456 0.1031 0.1129 0.1191 0.1300 0.1308 0.2358 0.3236 0.2981 0.3047 0.3145 0.3214 0.2996 0.3550 0.3553 0.5462 0.5618 0.6129 0.8080 0.5691 0.6638 0.9163 0.9708 0.3861 1.4035 0.6328 0.7666 1.3452 0.9126 0.8031 0.4545 0.5834 0.5074 1.2221 1.0591 1.2162 1.6520 1.2980 0.9114 0.6040 0.6031 1.3959 0.7942 0.8090 2.0741 0.7816 0.7794 0.9166 0.9378 1.9842 1.3264 0.7958 0.8941 1.7781 1.0033 0.9987 1.3632 1.3565 2.4037 2.3116 1.3068 1.4558 1.2565 1.4161 0.8704 0.8809 1.6167 1.7832 1.0930 1.9687 1.9790 1.8910 1.3670 1.5259 1.5040 1.2963 1.4592 1.7084 2.1028 1.5888 4.1709 3.3255 1.5135 1.5188 2.6597 2.6284 1.3895 1.4391 1.6515 2.4687 1.8841 1.3771 1.3483 1.6879 1.7429 2.6143 2.7916 5.6403 8.3741 8.4796 7.0141 9.8740 9.4686 9.6954 8.0876 5.4160 5.4072 5.6845 5.5911 5.6375 5.6690 5.8329 6.0080 6.0099 6.0499 6.1380 6.1433 6.1470 6.1618 6.2187 6.2468 6.2995 6.3337 6.3970 6.4303 6.4919 6.5125 6.8695 7.2128 3.0024 0.8368 1.2044 0.2677 0.1533 5.4026 0.9673 4.0513 6.6234 1.9983 2.9314 3.7636 28.5608 2.4440 11.1883 1.0896 0.3933 3.0773 6.1286 9.9130 9.8512 14.4563 3.5328 7.8012 1.3227 2.1324 3.1415 0.8739 5.3148 7.2073 4.7125 10.0430 6.5554 8.4218 0.6784 0.0876 0.1826 0.1297 0.0237 5.9761 4.9337 51.3303 11.2647 14.5749 17.8951 2.8723 7.8902 4.2368 260.8137 35.9115 27.7220 12.0137 14.5233 14.8377 4.2397 4.6671 1.6644 0.1845 0.2040 33.2689 26.6572 38.8126 24.1092 13.8220 2.7529 1.4283 1.0119 4.8620 1.8281 1.1727 2.9505 17.6372 7.4746 10.1089 6.8582 3.8204 53.1472 45.7163 40.6210 2.2437 151.3481 79.5102 5.3088 2.5206 6.3215 7.7075 19.1608 39.0604 12.3647 236.1596 20.8342 6.2123 15.0461 5.0715 23.5347 28.6340 16.2329 7.7044 22.4559 10.6769 10.2320 9.4520 7.6367 9.0383 37.9841 48.6608 7.7050 11.1291 17.4705 12.9157 14.5229 17.8724 32.3481 138.3860 233.4924 26.4314 27.1557 45.0336 15.3644 168.9425 7.8917 26.6956 266.1474 15.7425 22.1302 59.1666 13.5361 63.4631 13.3145 31.8902 20.1454 21.7608 25.0418 23.1204 25.5026 20.3927 21.0179 10.6145 10.5712 15.0221 12.9432 18.3685 24.4251 24.4601 8.4675 84.8507 14.5085 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.21 -0.04 -0.02 -0.04 0.05 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