Gaussian 09 GINC-KIMIK2031 CBGUSER 000272346 EM64L-G09RevD.01 14-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 384.3010999999997 0 1 AuxInfo=1/0/N:31,29,30,22,23,20,21,19,16,17,27,28,13,12,15,14,18,24,7,10,26,5,6,8,9,11,25,4,3,2,1/E:(2,3)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2,29.2,30.1/rA:49OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s5;s4s6;s6;s1s3s9;s5;s7;s8;s6;s7;s10;s10;s13s14;s12;s15;s16s20;s17s21;s4s18;s1s2;s25;s26;s26;s27;s28;s29s30;s12;s13;s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15026.inp" -scrdir="/scratch/" chk=000272346.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272346 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 16 16 14 14 12 12 12 12 12 12 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 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 25 26 26 27 27 28 28 29 29 30 30 31 11 25 25 8 11 9 24 7 8 12 9 10 15 13 16 14 11 17 18 20 32 19 33 19 35 21 34 22 36 23 37 24 38 39 22 40 23 41 42 43 44 26 27 28 29 45 30 46 31 47 31 48 49 1.4057 1.406 1.2039 1.426 1.2773 1.3318 1.385 1.4202 1.4426 1.4299 1.4388 1.4217 1.429 1.4311 1.4319 1.3826 1.4978 1.4314 1.4285 1.3729 1.0924 1.3722 1.0883 1.4206 1.0897 1.3718 1.0973 1.3722 1.0884 1.372 1.089 1.3787 1.0886 1.0898 1.4246 1.0884 1.4271 1.0901 1.0889 1.0904 1.0958 1.4771 1.406 1.4032 1.3954 1.0931 1.3972 1.0946 1.4004 1.0893 1.3987 1.0894 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 9 7 7 8 9 9 10 5 5 13 3 3 5 4 4 6 6 6 17 1 1 3 5 5 20 7 7 19 8 8 19 6 6 21 7 7 22 10 10 23 10 10 24 13 13 14 12 12 22 15 15 23 16 16 20 17 17 21 4 4 18 1 1 2 25 25 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 25 11 24 8 12 12 10 15 15 13 16 16 5 14 14 6 11 11 17 18 18 3 9 9 20 32 32 19 33 33 19 35 35 21 34 34 22 36 36 23 37 37 24 38 38 14 39 39 22 40 40 23 41 41 20 42 42 21 43 43 18 44 44 2 26 26 27 28 28 29 45 45 30 46 46 31 47 47 31 48 48 30 49 49 120.8631 127.1698 118.1113 117.8983 119.0589 123.0422 116.8285 123.574 119.5974 119.9024 119.1536 120.9439 120.8981 117.6922 121.1765 124.1072 116.1057 119.7802 119.0622 118.723 122.2148 116.4449 109.5173 133.9617 120.5525 119.1236 120.322 120.4952 118.624 120.8807 119.8254 120.8134 119.3558 120.0289 119.1794 120.79 120.5019 118.5602 120.9378 120.1585 118.7098 121.1317 119.5146 119.3868 121.0986 120.7001 120.9094 118.3903 120.4081 120.7035 118.8883 120.5283 120.7054 118.7663 120.3246 120.9045 118.7709 120.624 120.7994 118.5766 122.7141 114.5804 122.7053 120.6281 109.1949 130.0308 118.0091 121.5605 120.4277 119.5898 119.7061 120.7037 119.5721 119.675 120.7528 120.0256 119.9358 120.0385 120.0602 119.8376 120.1022 120.3243 119.7991 119.8766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 25 25 11 11 11 11 8 8 24 24 9 9 8 8 12 12 7 7 12 12 7 7 8 8 10 10 15 15 9 9 15 15 9 9 10 10 5 5 16 16 5 5 13 13 3 3 5 5 4 4 6 6 6 6 18 18 6 6 17 17 5 5 32 32 7 7 33 33 8 8 35 35 6 6 34 34 7 7 36 36 10 10 37 37 10 10 38 38 12 12 40 40 15 15 41 41 1 1 2 2 25 25 28 28 25 25 27 27 26 26 45 45 26 26 46 46 27 27 47 47 28 28 48 48 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 11 11 25 25 8 8 11 11 9 9 24 24 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 3 9 2 26 5 14 1 9 6 11 18 44 13 16 13 16 3 14 3 14 20 32 20 32 4 11 4 11 17 18 17 18 21 34 21 34 19 33 19 33 22 36 22 36 19 35 19 35 1 3 1 3 23 37 23 37 24 38 24 38 22 40 22 40 14 39 14 39 13 39 13 39 23 41 23 41 20 42 20 42 21 43 21 43 4 44 4 44 16 42 16 42 17 43 17 43 27 28 27 28 29 45 29 45 30 46 30 46 31 47 31 47 31 48 31 48 30 49 30 49 29 49 29 49 -59.1466 123.5821 -19.4532 164.5185 78.6712 -106.8132 -176.8085 -0.3825 -0.2254 178.8143 -0.0787 -179.9171 0.5442 -179.5807 -179.7051 0.17 173.8871 -0.4364 -5.853 179.8236 -0.13 179.366 179.6072 -0.8968 0.4374 -178.5691 -179.6904 1.3032 179.6348 -0.345 -0.2428 179.7774 -179.641 0.8191 0.2279 -179.312 -0.3146 179.8032 179.8125 -0.0696 -0.0434 179.8465 179.8304 -0.2797 -174.4134 4.7415 0.0861 179.241 93.2912 -83.3139 -87.6249 95.77 0.0654 -179.8914 -179.9556 0.0876 0.078 -179.9962 -179.901 0.0247 -0.0384 179.8975 -179.5283 0.4076 -0.0486 -179.8731 179.8309 0.0064 0.1629 179.9918 -179.0044 0.8245 -0.0338 -179.9508 179.4987 -0.4184 -0.126 179.8907 179.9867 0.0034 0.1297 -179.9273 -179.9145 0.0285 0.1484 179.9737 -179.7761 0.0492 0.1688 -179.8475 -179.7682 0.2155 -0.1478 179.9079 179.7708 -0.1734 170.0444 -10.548 -5.4913 173.9162 179.6111 -0.1946 0.1965 -179.6091 -179.6184 0.3847 -0.225 179.7781 -0.0642 -179.9515 179.7394 -0.1479 0.1214 -179.9892 -179.8817 0.0077 -0.0382 -179.9529 179.8489 -0.0657 0.0095 179.924 -179.8796 0.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 294 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 49 49 49 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= 24753 NPrTT= 128976 LenC2= 20372 LenP2D= 61952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.00D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00708 0.00860 0.01441 0.01654 0.01699 0.01708 0.01718 0.01730 0.01736 0.01763 0.01822 0.01888 0.01913 0.01943 0.01968 0.01972 0.02005 0.02010 0.02024 0.02034 0.02071 0.02079 0.02083 0.02088 0.02091 0.02098 0.02104 0.02105 0.02110 0.02112 0.02122 0.02127 0.02145 0.02167 0.02179 0.02198 0.02227 0.02253 0.02271 0.02309 0.02535 0.02670 0.03914 0.04374 0.06361 0.14971 0.15548 0.15795 0.15988 0.15991 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16001 0.16004 0.16005 0.16007 0.16026 0.16094 0.20478 0.21968 0.22000 0.22003 0.22045 0.22071 0.22326 0.22397 0.22651 0.22915 0.23493 0.23601 0.23815 0.24432 0.24450 0.24694 0.24953 0.24981 0.25024 0.25238 0.25673 0.27982 0.28231 0.32418 0.33596 0.34164 0.34303 0.34454 0.34530 0.34543 0.34742 0.34754 0.34786 0.34813 0.34848 0.34882 0.34900 0.34932 0.34949 0.34972 0.34989 0.35001 0.35012 0.35516 0.36882 0.37538 0.37746 0.38866 0.38948 0.39369 0.39760 0.39921 0.40445 0.40664 0.41116 0.41460 0.41558 0.41747 0.41854 0.42784 0.44986 0.45119 0.45705 0.45829 0.46152 0.46610 0.47543 0.47989 0.48297 0.48545 0.48676 0.49730 0.49942 0.55887 0.57548 0.74612 0.97285 RFO step: Lambda= 0.00000000D+00. 1 2 0.00040858 0.00000006 0.00000002 0.00000000 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 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.70487 2.70408 2.35885 2.67710 2.42842 2.55084 2.61193 2.73582 2.73267 2.70557 2.72930 2.73695 2.70956 2.71064 2.71109 2.65699 2.84299 2.70815 2.70766 2.64087 2.06792 2.63923 2.07156 2.69370 2.06934 2.63983 2.07129 2.63917 2.07254 2.63876 2.07159 2.63740 2.07010 2.07018 2.70418 2.07040 2.70602 2.06972 2.07068 2.07027 2.06859 2.80701 2.68466 2.68277 2.66205 2.06936 2.66544 2.06612 2.67620 2.06952 2.67461 2.06954 2.07078 2.10471 2.19369 2.05738 2.07351 2.08132 2.12831 2.04575 2.15310 2.08397 2.08685 2.07305 2.12327 2.05304 2.13084 2.09547 2.16293 2.00720 2.11304 2.08021 2.05959 2.14331 2.06690 1.94260 2.26831 2.10492 2.06627 2.11195 2.09998 2.07867 2.10449 2.10337 2.08981 2.08940 2.09497 2.09283 2.09531 2.10998 2.07134 2.10187 2.09951 2.07811 2.10554 2.08688 2.09582 2.10045 2.10668 2.09900 2.07751 2.10059 2.09528 2.08731 2.10558 2.09239 2.08521 2.09644 2.09802 2.08871 2.10194 2.09650 2.08472 2.15364 2.01040 2.11915 2.13372 1.94240 2.20516 2.05792 2.12939 2.09585 2.09309 2.07284 2.11725 2.08931 2.08117 2.11271 2.09412 2.09366 2.09540 2.09720 2.09172 2.09426 2.09679 2.09307 2.09332 -0.88793 2.35396 -0.43641 2.76766 2.39395 -0.84161 3.07907 -0.18455 0.01552 -3.12008 0.00246 3.14159 -0.02450 3.12198 3.12667 -0.01004 3.08340 0.03380 -0.06803 -3.11764 0.00488 -3.12745 -3.12682 0.02403 -0.01956 3.11569 3.09262 -0.05532 3.13447 0.00584 0.02107 -3.10755 -3.12660 0.00182 -0.01504 3.11339 -0.00115 -3.13279 3.13541 0.00377 0.00562 -3.13698 -3.13098 0.00960 -3.06293 0.04106 -0.01754 3.08645 1.92647 -1.09998 -1.20932 2.04742 -0.01149 3.13793 3.11648 -0.01728 0.01031 -3.13973 -3.11782 0.01533 0.00487 -3.13349 3.13695 -0.00140 0.01814 -3.12342 -3.13356 0.00807 -0.00881 3.13274 -3.11281 0.02875 -0.00073 3.13912 -3.12913 0.01071 0.00406 3.14088 -3.13651 0.00032 -0.00427 -3.13882 3.12936 -0.00518 -0.01533 3.12888 3.13473 -0.00425 -0.00944 3.13690 3.12893 -0.00791 0.01063 -3.13797 -3.12923 0.00536 3.04462 -0.10454 -0.03137 3.10266 3.13469 -0.00174 0.00051 -3.13592 -3.13475 0.00564 -0.00088 3.13950 0.00058 -3.13951 3.13688 -0.00322 0.00016 3.14059 -3.14021 0.00023 -0.00131 -3.14080 3.13878 -0.00071 0.00094 3.14043 -3.13949 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00013 0.00021 0.00017 -0.00030 -0.00027 -0.00003 -0.00005 -0.00004 0.00002 0.00001 0.00005 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00005 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00012 0.00013 0.00009 0.00010 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.70486 2.70412 2.35884 2.67708 2.42842 2.55084 2.61192 2.73582 2.73266 2.70556 2.72930 2.73695 2.70957 2.71064 2.71109 2.65700 2.84299 2.70815 2.70766 2.64088 2.06792 2.63923 2.07156 2.69370 2.06934 2.63983 2.07129 2.63918 2.07254 2.63876 2.07159 2.63741 2.07010 2.07018 2.70417 2.07040 2.70601 2.06972 2.07068 2.07026 2.06859 2.80700 2.68466 2.68277 2.66205 2.06936 2.66544 2.06612 2.67619 2.06952 2.67461 2.06954 2.07078 2.10468 2.19370 2.05738 2.07351 2.08133 2.12830 2.04575 2.15311 2.08396 2.08686 2.07305 2.12327 2.05308 2.13081 2.09547 2.16292 2.00717 2.11307 2.08021 2.05959 2.14331 2.06691 1.94265 2.26824 2.10492 2.06629 2.11194 2.09997 2.07866 2.10451 2.10337 2.08980 2.08940 2.09497 2.09283 2.09530 2.10998 2.07134 2.10186 2.09951 2.07810 2.10554 2.08688 2.09581 2.10047 2.10668 2.09901 2.07750 2.10059 2.09528 2.08731 2.10558 2.09238 2.08522 2.09644 2.09802 2.08872 2.10194 2.09650 2.08472 2.15364 2.01040 2.11914 2.13373 1.94237 2.20518 2.05791 2.12940 2.09586 2.09309 2.07284 2.11724 2.08930 2.08117 2.11271 2.09412 2.09366 2.09540 2.09721 2.09172 2.09426 2.09679 2.09307 2.09332 -0.88807 2.35384 -0.43620 2.76783 2.39365 -0.84189 3.07903 -0.18459 0.01548 -3.12006 0.00247 -3.14155 -0.02449 3.12198 3.12669 -0.01003 3.08340 0.03377 -0.06805 -3.11768 0.00487 -3.12746 -3.12682 0.02402 -0.01952 3.11567 3.09263 -0.05536 3.13444 0.00583 0.02107 -3.10754 -3.12656 0.00180 -0.01503 3.11333 -0.00114 -3.13280 3.13543 0.00378 0.00562 -3.13697 -3.13099 0.00960 -3.06293 0.04105 -0.01751 3.08647 1.92642 -1.10001 -1.20931 2.04744 -0.01149 3.13796 3.11647 -0.01727 0.01029 -3.13976 -3.11782 0.01532 0.00487 -3.13349 3.13697 -0.00140 0.01813 -3.12343 -3.13355 0.00808 -0.00883 3.13273 -3.11282 0.02875 -0.00075 3.13909 -3.12909 0.01075 0.00406 3.14089 -3.13651 0.00031 -0.00428 -3.13879 3.12933 -0.00517 -0.01531 3.12886 3.13476 -0.00425 -0.00944 3.13689 3.12894 -0.00792 0.01065 -3.13799 -3.12920 0.00536 3.04475 -0.10440 -0.03128 3.10276 3.13470 -0.00173 0.00051 -3.13592 -3.13476 0.00563 -0.00089 3.13951 0.00059 -3.13951 3.13688 -0.00322 0.00017 3.14059 -3.14021 0.00022 -0.00131 -3.14080 3.13878 -0.00071 0.00093 3.14042 -3.13949 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001684 0.000409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.609364e-09 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 R53 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 25 26 26 27 27 28 28 29 29 30 30 31 11 25 25 8 11 9 24 7 8 12 9 10 15 13 16 14 11 17 18 20 32 19 33 19 35 21 34 22 36 23 37 24 38 39 22 40 23 41 42 43 44 26 27 28 29 45 30 46 31 47 31 48 49 1.4314 1.4309 1.2483 1.4167 1.2851 1.3498 1.3822 1.4477 1.4461 1.4317 1.4443 1.4483 1.4338 1.4344 1.4346 1.406 1.5044 1.4331 1.4328 1.3975 1.0943 1.3966 1.0962 1.4254 1.095 1.3969 1.0961 1.3966 1.0967 1.3964 1.0962 1.3957 1.0954 1.0955 1.431 1.0956 1.432 1.0952 1.0958 1.0955 1.0947 1.4854 1.4207 1.4197 1.4087 1.0951 1.4105 1.0933 1.4162 1.0951 1.4153 1.0952 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 9 7 7 8 9 9 10 5 5 13 3 3 5 4 4 6 6 6 17 1 1 3 5 5 20 7 7 19 8 8 19 6 6 21 7 7 22 10 10 23 10 10 24 13 13 14 12 12 22 15 15 23 16 16 20 17 17 21 4 4 18 1 1 2 25 25 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 25 11 24 8 12 12 10 15 15 13 16 16 5 14 14 6 11 11 17 18 18 3 9 9 20 32 32 19 33 33 19 35 35 21 34 34 22 36 36 23 37 37 24 38 38 14 39 39 22 40 40 23 41 41 20 42 42 21 43 43 18 44 44 2 26 26 27 28 28 29 45 45 30 46 46 31 47 47 31 48 48 30 49 49 120.5911 125.6889 117.879 118.8036 119.2511 121.943 117.213 123.3634 119.4025 119.5676 118.7772 121.6546 117.6307 122.088 120.0618 123.9265 115.0043 121.0683 119.1871 118.0057 122.8028 118.4244 111.3027 129.9644 120.603 118.3888 121.006 120.32 119.0988 120.5787 120.514 119.7375 119.7136 120.0328 119.9105 120.0524 120.8928 118.6792 120.428 120.2931 119.0669 120.6385 119.5695 120.0816 120.3472 120.7038 120.2638 119.0324 120.3549 120.0508 119.594 120.641 119.885 119.474 120.1174 120.2075 119.6745 120.4326 120.1207 119.4456 123.3944 115.1873 121.4181 122.2532 111.2912 126.3462 117.9099 122.005 120.0836 119.9251 118.7649 121.3093 119.7084 119.2422 121.0494 119.9844 119.9578 120.0577 120.1609 119.8468 119.9923 120.1375 119.924 119.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 25 25 11 11 11 11 8 8 24 24 9 9 8 8 12 12 7 7 12 12 7 7 8 8 10 10 15 15 9 9 15 15 9 9 10 10 5 5 16 16 5 5 13 13 3 3 5 5 4 4 6 6 6 6 18 18 6 6 17 17 5 5 32 32 7 7 33 33 8 8 35 35 6 6 34 34 7 7 36 36 10 10 37 37 10 10 38 38 12 12 40 40 15 15 41 41 1 1 2 2 25 25 28 28 25 25 27 27 26 26 45 45 26 26 46 46 27 27 47 47 28 28 48 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 11 11 25 25 8 8 11 11 9 9 24 24 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 3 9 2 26 5 14 1 9 6 11 18 44 13 16 13 16 3 14 3 14 20 32 20 32 4 11 4 11 17 18 17 18 21 34 21 34 19 33 19 33 22 36 22 36 19 35 19 35 1 3 1 3 23 37 23 37 24 38 24 38 22 40 22 40 14 39 14 39 13 39 13 39 23 41 23 41 20 42 20 42 21 43 21 43 4 44 4 44 16 42 16 42 17 43 17 43 27 28 27 28 29 45 29 45 30 46 30 46 31 47 31 47 31 48 31 48 30 49 30 49 29 49 29 -50.8746 134.8721 -25.0043 158.5753 137.1634 -48.2208 176.4176 -10.5737 0.8893 -178.7674 0.1411 -180.0002 -1.4037 178.8762 179.145 -0.5751 176.666 1.9363 -3.8981 -178.6278 0.2796 -179.1898 -179.1538 1.3767 -1.1207 178.516 177.1939 -3.1694 179.5916 0.3345 1.2074 -178.0498 -179.1412 0.1043 -0.8617 178.3839 -0.0659 -179.4955 179.6459 0.2163 0.3221 -179.7357 -179.3919 0.5503 -175.4929 2.3524 -1.0048 176.8404 110.3784 -63.0241 -69.289 117.3085 -0.6583 179.7904 178.5614 -0.99 0.5905 -179.8935 -178.6379 0.8781 0.2788 -179.5359 179.7342 -0.0805 1.0392 -178.9586 -179.5397 0.4625 -0.505 179.4928 -178.3507 1.6471 -0.0417 179.8583 -179.2862 0.6139 0.2326 179.9592 -179.7085 0.0181 -0.2449 -179.8411 179.2993 -0.2969 -0.8785 179.2714 179.6068 -0.2434 -0.5409 179.731 179.2746 -0.4534 0.6088 -179.7923 -179.2916 0.3073 174.444 -5.9895 -1.7972 177.7692 179.6046 -0.0996 0.0294 -179.6747 -179.6079 0.323 -0.0507 179.8803 0.0334 -179.8807 179.7299 -0.1842 0.0091 179.9426 -179.9206 0.0129 -0.0752 -179.9546 179.8389 -0.0406 0.0538 179.9333 -179.8796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.3010999999997 AuxInfo=1/0/N:31,29,30,22,23,20,21,19,16,17,27,28,13,12,15,14,18,24,7,10,26,5,6,8,9,11,25,4,3,2,1/E:(2,3)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2,29.2,30.1/rA:49OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s5;s4s6;s6;s1s3s9;s5;s7;s8;s6;s7;s10;s10;s13s14;s12;s15;s16s20;s17s21;s4s18;s1s2;s25;s26;s26;s27;s28;s29s30;s12;s13;s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269618 0.000000 2.281871 3.032149 0.000000 3.144503 4.947523 3.292955 0.000000 4.496544 5.497458 2.495451 3.749902 0.000000 3.220430 3.900915 3.498579 2.447972 4.718497 0.000000 5.872150 6.663085 3.766821 4.890033 1.420199 5.709956 0.000000 3.657364 4.210534 1.426032 3.713171 1.442559 3.979559 2.452581 0.000000 2.372002 3.769395 2.555627 1.331777 3.724264 1.438764 4.907537 3.179201 0.000000 4.462734 5.269943 4.775511 2.832066 5.554460 1.421684 6.393537 5.066539 2.436709 0.000000 1.405730 2.771682 1.277333 2.402618 3.272350 2.540502 4.598322 2.422023 1.497813 3.817567 0.000000 4.395612 5.911417 2.957223 3.310783 1.429940 4.973719 2.456512 2.524914 3.720278 5.693823 3.392413 0.000000 6.456008 6.783813 4.230437 5.761513 2.468114 6.029304 1.431129 2.808866 5.507104 6.745585 5.156301 3.768481 0.000000 4.537137 4.427735 2.403670 4.786563 2.461202 4.436571 2.823750 1.382591 4.041311 5.509451 3.364940 3.782018 2.427229 0.000000 3.457539 3.218438 3.713045 3.756955 5.315568 1.429014 6.245277 4.252490 2.527079 2.463757 2.975099 5.831490 6.285718 4.340185 0.000000 6.897805 7.938967 4.951905 5.522268 2.459404 6.726660 1.431909 3.765237 5.838936 7.233070 5.673754 2.812294 2.491171 4.255648 7.438100 0.000000 5.561886 5.939558 5.896833 4.263310 6.731858 2.459117 7.445084 6.132103 3.752254 1.431430 4.998830 7.021260 7.592661 6.323983 2.822827 8.329168 0.000000 4.921967 6.206951 5.211159 2.425538 5.547603 2.452268 6.356752 5.416747 2.757699 1.428463 4.254549 5.389579 6.949463 6.093973 3.760933 6.940294 2.503914 0.000000 5.905768 5.825524 3.712596 5.715173 2.835908 5.480794 2.433971 2.425553 5.149971 6.352312 4.666712 4.265362 1.372208 1.420579 5.448151 3.743212 7.079128 6.830898 0.000000 5.663843 7.276054 4.328366 4.176215 2.434202 6.080135 2.818236 3.770000 4.855285 6.595412 4.715105 1.372875 4.249341 4.895275 7.051904 2.426161 7.921571 6.052433 5.080959 0.000000 4.754197 4.214225 5.035760 4.874087 6.491710 2.426136 7.277694 5.441116 3.764319 2.818131 4.346535 7.081815 7.156671 5.311382 1.371845 8.463268 2.431819 4.246093 6.258155 8.251758 0.000000 6.811677 8.195796 5.170094 5.229536 2.820824 6.882822 2.434697 4.262505 5.817616 7.321137 5.719797 2.427786 3.743084 5.088867 7.780993 1.372165 8.540829 6.807207 4.868504 1.424599 8.887568 0.000000 5.674149 5.509762 5.996619 5.079669 7.124046 2.811887 7.826119 6.281742 4.248981 2.429977 5.200446 7.607095 7.769531 6.236287 2.430510 8.871636 1.372021 3.747348 7.033817 8.640415 1.427068 9.232346 0.000000 4.366259 6.041296 4.587306 1.385003 4.734694 2.791318 5.655061 4.826283 2.330254 2.425279 3.684390 4.298752 6.486281 5.761135 4.220327 6.119801 3.748845 1.378750 6.527832 4.888533 5.047533 5.790091 4.855037 0.000000 1.406013 1.203946 2.935375 4.470229 5.399891 3.958534 6.701878 4.313503 3.498265 5.278348 2.445561 5.519649 7.068023 4.876638 3.674469 7.853574 6.141893 5.991877 6.296034 6.836115 4.808533 7.908669 5.947049 5.629213 0.000000 2.350430 2.432937 4.158628 5.403243 6.524691 5.181805 7.873357 5.573345 4.645930 6.389462 3.670610 6.427544 8.345585 6.229768 4.979091 8.931484 7.250757 6.979513 7.636995 7.657151 6.019990 8.838248 7.091505 6.530216 1.477146 0.000000 3.648160 2.931036 5.277064 6.711910 7.711337 6.172167 9.007302 6.643951 5.849157 7.372379 4.887725 7.732580 9.341299 7.104193 5.706027 10.134175 8.053758 8.105500 8.502786 8.986294 6.549397 10.123711 7.696294 7.789215 2.471691 1.405956 0.000000 2.687120 3.658876 4.587652 5.329220 6.677470 5.687164 8.076019 5.989384 4.900997 6.767735 4.035803 6.279235 8.762222 6.882454 5.807762 8.960499 7.779211 7.086632 8.247914 7.362559 6.926110 8.654846 7.843271 6.434368 2.514093 1.403201 2.438027 0.000000 4.765319 4.322523 6.487011 7.745174 8.847955 7.398374 10.169517 7.871512 7.012391 8.528826 6.085776 8.733890 10.579716 8.404338 7.013530 11.227110 9.218706 9.168151 9.794015 9.916051 7.823547 11.114676 8.905856 8.793062 3.756912 2.420988 1.395361 2.805625 0.000000 4.080994 4.844788 5.943585 6.589574 7.968445 7.001759 9.359763 7.331334 6.248073 8.015237 5.429610 7.484775 10.075901 8.220150 7.097411 10.186315 8.981893 8.285970 9.576163 8.480218 8.141353 9.802789 9.033712 7.625137 3.785911 2.419971 2.804797 1.397196 2.428035 0.000000 4.936043 5.108899 6.767662 7.691437 8.960136 7.757272 10.326462 8.169601 7.180987 8.812545 6.309771 8.624553 10.910395 8.897006 7.620197 11.249938 9.636346 9.247296 10.276021 9.690157 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AuxInfo=1/0/N:31,29,30,22,23,20,21,19,16,17,27,28,13,12,15,14,18,24,7,10,26,5,6,8,9,11,25,4,3,2,1/E:(2,3)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2,29.2,30.1/rA:49OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s5;s4s6;s6;s1s3s9;s5;s7;s8;s6;s7;s10;s10;s13s14;s12;s15;s16s20;s17s21;s4s18;s1s2;s25;s26;s26;s27;s28;s29s30;s12;s13;s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347791 0.000000 2.334796 3.077707 0.000000 3.338438 5.195233 3.128248 0.000000 4.717931 5.287972 2.449117 4.248334 0.000000 3.132673 4.195503 3.615984 2.466626 5.434152 0.000000 6.070800 6.500582 3.769231 5.141035 1.447734 6.317702 0.000000 3.687761 4.196640 1.416660 3.387237 1.446066 4.095579 2.490862 0.000000 2.424208 3.999957 2.529491 1.349845 4.283211 1.444282 5.297752 3.085156 0.000000 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0.000000 2.763607 3.707457 4.689254 5.664113 6.791055 5.617507 8.233540 6.097251 5.028209 6.748348 4.122734 6.348008 8.937673 7.034270 5.563314 9.098804 7.634262 7.226547 8.415126 7.437408 6.603277 8.760784 7.569285 6.729227 2.541091 1.419663 2.460831 0.000000 4.855352 4.308507 6.493216 8.136129 8.550572 7.542017 9.937342 7.846579 7.236456 8.778722 6.163063 8.131225 10.580527 8.660377 6.988690 10.791151 9.399069 9.547383 10.007356 9.154454 7.762574 10.450973 8.947007 9.232223 3.789952 2.449380 1.408697 2.835052 0.000000 4.173168 4.886446 6.042976 6.971235 8.038716 6.949862 9.486092 7.441057 6.402028 8.016189 5.528143 7.454745 10.262349 8.420548 6.852615 10.261430 8.838148 8.469904 9.790260 8.425416 7.794229 9.801607 8.737567 7.981065 3.823379 2.447380 2.830812 1.410490 2.453869 0.000000 5.037899 5.128198 6.826934 8.102000 8.838709 7.807722 10.270056 8.220191 7.383884 8.945074 6.407198 8.275472 11.016420 9.147507 7.477220 11.051439 9.650810 9.549280 10.513312 9.232086 8.311714 10.597633 9.366162 9.146344 4.309910 2.825182 2.446228 2.449226 1.416182 1.415343 0.000000 4.014607 4.896126 2.493320 4.527246 2.176496 5.879656 3.467942 2.730046 4.549328 6.983697 3.447983 1.094297 4.663460 4.127856 6.390513 3.932229 8.297373 6.935607 4.914917 2.173938 7.777105 3.453489 8.635813 5.830823 4.521082 5.198189 6.200857 5.307410 7.135430 6.377189 7.213831 0.000000 7.605527 7.804162 5.363036 6.244027 3.479639 7.055202 2.188294 3.948722 6.374529 7.586955 6.241655 4.669194 1.096224 3.449638 7.552838 2.733138 8.525792 7.457642 2.170247 4.921466 8.467039 4.124110 8.924090 6.803369 8.164136 9.479370 10.367453 10.031000 11.647046 11.350639 12.098301 5.618057 0.000000 2.751690 2.439183 3.438785 4.132563 5.605025 2.196507 6.601278 4.190740 2.786477 3.483567 2.669883 6.289278 6.454010 4.006722 1.096082 7.966772 3.947201 4.662628 5.303110 7.682699 2.164813 8.432398 3.451764 4.874588 2.817402 4.111010 4.854041 4.994604 6.175943 6.287102 6.792235 5.872224 7.433279 0.000000 4.144126 4.195481 2.713595 3.626070 3.463368 3.100065 3.943257 2.168745 2.902936 4.016739 2.902644 4.679665 3.437924 1.095050 3.247191 5.377755 4.849661 4.573944 2.185960 5.905728 4.214156 6.199683 4.931477 4.374710 4.640967 6.112722 7.006513 6.851453 8.379905 8.251974 8.930125 4.834277 4.346234 3.135249 0.000000 8.179410 8.595526 5.900507 7.039686 3.470226 8.411204 2.184318 4.671486 7.382603 9.068698 6.966580 3.934745 2.726083 4.915263 9.028058 1.096739 10.219460 8.757355 4.116234 3.449184 10.151392 2.169048 10.707909 7.777860 8.742129 9.823248 10.720938 10.173733 11.840205 11.349641 12.131229 5.028938 2.494324 8.773179 5.991749 0.000000 6.459095 7.395342 7.009978 4.937921 8.430694 3.475543 8.983845 7.186564 4.653789 2.186771 6.012635 9.329112 8.433332 6.539466 3.947467 10.292185 1.096237 2.753004 7.252478 10.564428 3.453593 11.005263 2.170668 4.138707 7.316663 8.316762 9.308101 8.552843 10.387923 9.719458 10.575350 9.159607 9.106284 5.043393 5.726204 10.838179 0.000000 6.050553 7.609712 6.271288 3.427898 7.270270 3.470456 7.777405 6.310683 3.876384 2.196926 5.377737 8.024588 7.439324 5.932722 4.678174 8.905140 2.770248 1.095449 6.560779 9.098034 4.940863 9.500178 4.157855 2.166272 7.266558 8.240672 9.480557 8.188388 10.526430 9.383527 10.483769 7.929425 8.100108 5.632486 5.493676 9.450928 2.553698 0.000000 6.514569 6.506660 4.644289 5.267059 3.949626 5.264688 3.451868 3.440823 5.033518 5.741389 5.164795 5.380989 2.166294 2.178912 5.552958 4.667590 6.436125 5.947211 1.095492 6.195103 6.246294 5.897736 6.664071 5.702859 7.023274 8.476107 9.327328 9.185630 10.699128 10.577311 11.266988 5.991385 2.506414 5.565246 2.500028 4.825333 7.052709 6.604219 0.000000 6.496184 7.286512 4.906171 6.526763 3.451205 8.212027 3.946755 4.678004 6.840258 9.179585 5.905846 2.164901 5.380986 5.906700 8.819837 3.436947 10.536737 8.905590 6.194664 1.095610 10.193964 2.190119 10.984137 7.661612 6.954237 7.456738 8.332096 7.418382 9.086066 8.259296 9.053947 2.509862 5.998910 8.333055 6.834708 4.347838 11.316294 9.792736 7.273347 0.000000 5.060120 4.529583 5.869831 5.894015 7.847400 3.446351 8.643782 6.403345 4.690627 3.939706 5.059756 8.684339 8.192075 5.834589 2.162331 10.063738 3.439052 5.371418 6.866240 10.065994 1.095248 10.695421 2.189391 6.150047 5.011095 6.020653 6.465656 6.886876 7.642107 8.000981 8.337588 8.338493 9.027255 2.491586 4.769253 10.747333 4.349381 6.019624 6.757261 10.773518 0.000000 8.220299 8.836549 6.194020 7.552423 3.945219 9.244207 3.456954 5.390935 7.976712 10.044480 7.292052 3.440574 4.668146 6.199759 9.903541 2.165885 11.344720 9.667934 5.895394 2.191113 11.187009 1.095756 11.857671 8.474877 8.738938 9.505924 10.378937 9.627984 11.280822 10.596903 11.383119 4.353516 4.828204 9.521962 7.277493 2.503352 12.029083 10.438236 6.824872 2.514548 11.790934 0.000000 6.528311 6.691836 7.287582 6.201235 9.026264 3.939805 9.663692 7.621447 5.382696 3.449345 6.332576 9.959717 9.053787 6.889224 3.441463 11.074063 2.164583 4.676035 7.712942 11.299390 2.189319 11.811073 1.095537 5.882528 6.913981 7.888750 8.552498 8.449110 9.645890 9.555027 10.105990 9.707941 9.771767 4.344715 5.854274 11.658200 2.504812 4.873986 7.427501 12.059066 2.509422 12.890379 0.000000 5.333989 7.263774 5.130722 2.096775 5.670479 3.895840 6.223156 5.093404 3.303838 3.449728 4.505416 6.163113 6.266664 5.173737 5.328848 7.126029 4.685659 2.176896 5.787196 7.059520 6.160845 7.499859 5.893981 1.094650 6.727084 7.629662 9.003913 7.379087 9.999695 8.570926 9.808625 6.110901 6.977881 5.940679 5.185062 7.746496 4.876041 2.519762 6.196590 7.656568 7.235124 8.355274 6.834993 0.000000 4.065253 2.568471 5.314450 7.356229 7.396236 6.404708 8.675728 6.536348 6.247459 7.750641 5.110082 7.281121 9.116489 7.129084 5.606672 9.666142 8.295129 8.693868 8.425052 8.426756 6.352171 9.562469 7.687490 8.486175 2.666346 2.171337 1.095059 3.443905 2.187884 3.925627 3.447781 6.449206 10.148123 4.633426 6.758413 10.645792 9.356102 9.718505 9.010731 8.592627 6.108082 10.477438 8.374972 9.373539 0.000000 2.386836 4.005368 4.283953 4.806139 6.309470 5.092173 7.740081 5.645358 4.358611 6.125348 3.615052 5.872302 8.457526 6.610283 5.307998 8.594490 7.127979 6.431382 7.969691 6.962190 6.425456 8.266159 7.254118 5.834792 2.758012 2.174244 3.445837 1.093345 3.928278 2.185337 3.446660 4.855251 9.544171 4.897180 6.482314 9.663441 7.991469 7.370638 8.760700 6.970968 6.876824 9.136271 8.192996 6.408462 4.335887 0.000000 5.835421 4.975355 7.367450 9.148953 9.373511 8.426631 10.725586 8.678786 8.195209 9.674319 7.100493 8.966707 11.343459 9.444699 7.752480 11.566017 10.213371 10.513522 10.762188 9.955579 8.429033 11.228345 9.654107 10.246988 4.662615 3.442559 2.173597 3.930190 1.095143 3.445930 2.181407 8.000516 12.390729 6.898108 9.141268 12.597087 11.211508 11.491545 11.421583 9.873419 8.185464 12.037894 10.284896 11.041593 2.524663 5.023417 0.000000 4.810332 5.846360 6.654610 7.246773 8.533764 7.470113 9.975902 8.021499 6.855331 8.420025 6.104618 7.856558 10.813717 9.052851 7.534442 10.678178 9.283556 8.725150 10.402986 8.741300 8.480925 10.138124 9.308082 8.175089 4.711220 3.440358 3.925959 2.174026 3.445627 1.095153 2.179957 6.771829 11.893986 7.074281 8.933253 11.770396 10.093386 9.577345 11.219402 8.489913 8.772527 10.881521 10.133600 8.653995 5.020774 2.519485 4.349882 0.000000 6.105029 6.203558 7.885817 9.096642 9.837690 8.846674 11.269342 9.273366 8.426644 9.942157 7.475364 9.199396 12.058495 10.228228 8.523630 11.995629 10.622682 10.517980 11.587602 10.083557 9.312342 11.471199 10.336069 10.111015 5.405651 3.920990 3.438088 3.440755 2.180519 2.179921 1.095809 8.125862 13.136774 7.859638 10.024032 13.080599 11.519184 11.423558 12.353544 9.822577 9.312616 12.209140 11.041473 10.734938 4.355295 4.352870 2.511353 2.509677 0.000000 0.1563958 0.1142748 0.0770066 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= 328 328 328 328 328 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 24753 NPrTT= 128976 LenC2= 20067 LenP2D= 60817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.13D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 329 329 329 329 329 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1297.46249998176 -1297.60141352118 -0.138913539422 -1297.66496813264 -0.063554611454 -1297.03164489025 0.633323242389 -1297.85044213540 -0.818797245155 -1297.89593236308 -0.045490227681 -1297.90533684133 -0.009404478241 -1297.90604298054 -0.000706139218 -1297.90609492175 -0.000051941205 -1297.90611422677 -0.000019305022 -1297.90606601848 0.000048208292 -1297.90609151975 -0.000025501273 -1297.90608726704 0.000004252714 -1297.90609179911 -0.000004532070 -1297.90609199301 -0.000000193900 -1297.90609199530 -0.000000002297 -1297.90609199548 -0.000000000178 -1297.90609199555 -0.000000000069 -1297.90609199553 0.000000000025 -1297.90609200 19 1.292715998796e+03 -8.544147809475e+03 3.192119736883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 939524096 MDV= 939278851 LenX= 939278851 LenY= 939158694 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. 6.14729083e-01 1.15784234e+00 -4.75548257e-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 8 8 7 7 6 6 6 6 6 6 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 0.004619194 -0.000970787 -0.017735508 -0.008726482 0.021101824 0.065920897 -0.009629332 -0.000909513 -0.000290713 -0.005045347 -0.004249912 -0.012045578 0.013277225 0.002750881 -0.002136961 0.003557643 -0.008701684 0.004605194 -0.015987427 -0.001593871 0.005943936 0.012944319 0.000425648 -0.010893570 -0.005212548 0.000841538 0.011223831 -0.004130231 0.012380724 -0.006227084 -0.000182717 -0.002809803 -0.001733712 0.016583759 0.005548125 0.008923902 -0.011377337 -0.006766612 -0.010609019 -0.004783027 0.002178484 0.011728128 0.002102416 -0.020929532 -0.001396095 -0.003112925 0.004146398 0.014083510 -0.005922453 -0.003386035 -0.015736292 -0.000602321 0.008445871 0.002147684 0.007956990 0.007605359 0.012613564 -0.008239415 -0.006035829 -0.010772505 0.000818128 0.014956158 0.008004296 0.000974953 -0.005091532 -0.015928814 0.005416557 0.006280022 0.015674855 0.000837890 -0.013009035 -0.006014670 0.015596625 -0.018955024 -0.051409264 -0.004272811 0.003386243 0.009049171 -0.000204622 0.003568618 0.008955407 -0.008445927 -0.001957561 -0.010256996 0.007580127 0.001143243 0.007337949 -0.000780748 -0.003956500 -0.009124184 0.011066238 -0.004078641 -0.002686105 0.000079571 0.000254100 -0.000858435 -0.005104887 -0.000933397 0.001571248 -0.000614578 0.001351502 0.000219268 0.003969364 0.000218751 0.000397645 -0.005204562 -0.000681393 0.001642287 -0.001727597 0.003877232 -0.002505870 -0.001964427 0.002703251 -0.003225781 -0.001936405 0.000907702 0.003367008 0.002350045 -0.000872318 -0.004107402 0.001416710 -0.000298517 0.003300317 -0.003880092 -0.001829878 -0.002446979 -0.000419352 0.003741236 0.000509413 0.000051155 0.001704443 0.000617166 -0.001445302 0.000749282 0.000990874 0.000798017 0.000495655 0.001200690 0.003178198 0.000255812 0.002427473 0.000536208 -0.001703310 -0.003372338 0.003241543 -0.001297416 -0.000941837 0.065920897 0.009919347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1297.92117940091 -1297.92112837575 0.000051025163 -1297.92112711836 0.000001257389 -1297.92151697869 -0.000389860330 -1297.92153540172 -0.000018423035 -1297.92152191478 0.000013486944 -1297.92153622515 -0.000014310368 -1297.92153697400 -0.000000748857 -1297.92153697666 -0.000000002659 -1297.92153697687 -0.000000000205 -1297.92153697693 -0.000000000065 -1297.92153697696 -0.000000000030 -1297.92153698 12 1.291446410672e+03 -8.447532416312e+03 3.144581499940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 939524096 MDV= 939278851 LenX= 939278851 LenY= 939158694 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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V V V V V V V V V V V V -18.816451 -18.772589 -14.012614 -14.009661 -10.042462 -10.013979 -9.964249 -9.943123 -9.942070 -9.940035 -9.937689 -9.935984 -9.926388 -9.926245 -9.925766 -9.924716 -9.923639 -9.923583 -9.923201 -9.922161 -9.921871 -9.920727 -9.911084 -9.910351 -9.903022 -9.902086 -9.900679 -9.899667 -9.899398 -9.899057 -9.895612 -1.020560 -0.952580 -0.881871 -0.861679 -0.795427 -0.794936 -0.784753 -0.739772 -0.732839 -0.716891 -0.709017 -0.695881 -0.691032 -0.680172 -0.666593 -0.652329 -0.630253 -0.600744 -0.582156 -0.577502 -0.565605 -0.562837 -0.550349 -0.549457 -0.537242 -0.502810 -0.487686 -0.486537 -0.481232 -0.458350 -0.455400 -0.447962 -0.441422 -0.438187 -0.424981 -0.422173 -0.417447 -0.408009 -0.404184 -0.396175 -0.393268 -0.392012 -0.389751 -0.388616 -0.377204 -0.373396 -0.369010 -0.364431 -0.362319 -0.350411 -0.343236 -0.336440 -0.333868 -0.329955 -0.327948 -0.324801 -0.316121 -0.314925 -0.306779 -0.295613 -0.290174 -0.289298 -0.282235 -0.270224 -0.254207 -0.248549 -0.243887 -0.242290 -0.239542 -0.225894 -0.218516 -0.215543 -0.209796 -0.178096 -0.101798 -0.098354 -0.074081 -0.065264 -0.051906 -0.047759 -0.035246 -0.024473 -0.005662 0.008478 0.024922 0.056691 0.071180 0.092385 0.096041 0.098062 0.106019 0.109794 0.110989 0.116217 0.118505 0.120041 0.121562 0.127037 0.130826 0.137687 0.139998 0.141894 0.143075 0.148033 0.154731 0.156547 0.157896 0.159374 0.165690 0.171633 0.184495 0.190499 0.199610 0.202296 0.204542 0.213993 0.215857 0.220193 0.223624 0.227800 0.234922 0.238553 0.240024 0.244820 0.255818 0.257399 0.258316 0.261254 0.265269 0.267395 0.273614 0.275342 0.278722 0.285442 0.290684 0.296444 0.296906 0.305108 0.310868 0.312486 0.315722 0.322168 0.324785 0.331680 0.334925 0.336871 0.341213 0.346744 0.349406 0.350236 0.354149 0.356081 0.357869 0.363330 0.364333 0.367070 0.368262 0.372660 0.373235 0.378059 0.379889 0.381444 0.383613 0.386531 0.390572 0.395220 0.396506 0.400020 0.402672 0.405135 0.410408 0.411994 0.413997 0.416856 0.418369 0.424927 0.428950 0.433406 0.435870 0.436228 0.443141 0.451894 0.457028 0.461652 0.469694 0.475597 0.483092 0.487080 0.492450 0.495404 0.501638 0.507667 0.522493 0.537443 0.545538 0.550210 0.557726 0.565901 0.574871 0.583991 0.588466 0.590604 0.597055 0.598553 0.603054 0.608175 0.614914 0.623607 0.629183 0.632786 0.641151 0.649814 0.651091 0.660499 0.671444 0.679753 0.693945 0.706696 0.718526 0.720867 0.724223 0.738140 0.745695 0.752787 0.762203 0.767681 0.780757 0.783026 0.795308 0.823125 0.834475 0.848981 0.871902 0.882669 0.889235 0.892562 0.903648 0.914430 0.930611 0.934824 0.941646 0.954829 0.964297 0.969411 0.974478 0.977955 0.984365 0.995177 0.999342 1.007496 1.026103 1.040575 1.047724 1.059775 1.071906 1.090176 1.108752 1.119277 1.132240 1.153137 1.158684 1.164582 1.179976 1.181109 1.204590 1.212657 1.226960 1.234503 1.251492 1.274397 1.286198 1.308067 1.324063 1.342266 1.363346 1.380378 1.458830 1.464990 1.474820 1.486225 1.513404 1.542861 1.728546 1.783139 22.258763 22.280380 22.328334 22.466347 22.467776 22.482338 22.530649 22.539595 22.551199 22.561579 22.574301 22.581428 22.583307 22.622936 22.644786 22.658667 22.660945 22.669059 22.671282 22.697325 22.702245 22.719226 22.736901 22.758881 22.771445 22.774097 22.803380 31.533837 31.567135 41.541014 41.555583 29.114431 29.116440 22.044094 22.045541 15.956656 15.955647 15.952786 15.954693 15.955210 15.953643 15.952264 15.953453 15.956186 15.955547 15.953468 15.954483 15.953998 15.954955 15.955357 15.955814 15.955752 15.953530 15.953627 15.952859 15.955524 15.954206 15.955701 15.954599 15.954457 15.955751 15.954263 2.473325 2.734423 1.901418 2.016552 1.552182 1.522529 1.537199 1.565670 1.614715 1.683504 1.669600 1.671542 1.628000 1.677602 1.641468 1.731064 1.757595 1.680370 1.588381 1.606578 1.515767 1.467427 1.529783 1.493898 1.594099 1.309296 1.312236 1.315779 1.490668 1.421349 1.413571 1.493289 1.306464 1.324278 1.573748 1.367929 1.433299 1.475071 1.726725 1.273745 1.451840 1.391673 1.431111 1.247687 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85929 0.94429 0.91061 1.01497 1.24756 1.16833 0.21946 0.44446 0.37288 1.13253 0.85912 0.97644 0.86299 1.24628 1.05860 1.06952 0.40033 0.38068 0.23260 1.15957 0.83048 0.86950 0.73644 0.99733 1.08720 0.89096 -0.02817 0.17832 0.27354 1.15978 0.83024 0.88938 0.76990 0.85495 1.11415 0.94592 0.16898 0.18548 0.06571 1.17433 0.81375 0.75167 0.49702 0.90867 0.87628 0.82672 -0.17518 0.01427 0.13537 1.17433 0.81369 0.74988 0.49485 0.81696 0.90639 0.88857 0.12233 -0.17483 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0.52974 0.90487 0.88980 0.81462 0.02047 0.12489 0.21154 1.17441 0.81413 0.75409 0.52980 0.90556 0.89137 0.80795 0.00531 0.13469 0.22541 1.17441 0.81410 0.75498 0.54513 0.79373 0.91122 0.89878 0.22272 -0.02647 0.17945 1.17441 0.81415 0.75470 0.52878 0.90789 0.89215 0.80431 0.02354 0.15393 0.18716 1.17443 0.81412 0.75662 0.53892 0.78627 0.93144 0.88194 0.17224 0.10317 0.06787 1.17441 0.81414 0.76705 0.49822 0.80920 0.87457 0.90319 0.20797 0.14537 0.18588 1.17466 0.81381 0.80716 0.25370 0.87252 0.73973 0.82067 0.05327 0.15679 0.09657 1.17433 0.81389 0.75277 0.47721 0.87266 0.81408 0.92843 -0.04001 0.19385 -0.21827 1.17441 0.81401 0.75626 0.55867 0.89421 0.75492 0.95296 0.05643 0.19425 0.17814 1.17441 0.81399 0.75624 0.57170 0.91655 0.75769 0.92649 0.10066 0.20155 0.10825 1.17441 0.81415 0.75572 0.52626 0.90597 0.77686 0.92421 0.08681 0.22320 0.03463 1.17441 0.81414 0.75598 0.52181 0.89175 0.77333 0.94120 0.00090 0.20513 0.14102 1.17445 0.81414 0.76056 0.52752 0.91510 0.75959 0.91556 0.14990 0.22063 -0.01850 0.51289 0.22367 0.51577 0.24736 0.51049 0.20395 0.51529 0.23416 0.51608 0.24891 0.51463 0.24529 0.51304 0.25100 0.51604 0.25867 0.51620 0.25738 0.51483 0.24776 0.51633 0.25842 0.51531 0.25072 0.51599 0.23651 0.51058 0.22078 0.51087 0.21302 0.51504 0.24939 0.51496 0.25062 0.51513 0.25032 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 O O N N C C C C C C 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 -0.314202 -0.219077 0.004836 0.015496 0.177100 0.232034 0.428253 0.198405 -0.111514 0.413609 0.011822 -0.371692 -0.463090 -0.374806 -0.361146 -0.427873 -0.417025 -0.336257 -0.238165 -0.242719 -0.268055 -0.241017 -0.227017 -0.380011 0.211112 0.231058 -0.334278 -0.327527 -0.222226 -0.219667 -0.218951 0.263441 0.236869 0.285558 0.250549 0.235009 0.240082 0.235961 0.225291 0.226421 0.237405 0.225247 0.233975 0.247496 0.268640 0.276112 0.235562 0.234425 0.234548 0.00000 6.96939550e-01 1.24817790e+00 -2.98913063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7714 3.1726 -0.7598 3.7122 -147.2629 -150.8515 -173.5449 -8.9951 -1.3591 6.5791 9.9568 6.3683 -16.3251 -8.9951 -1.3591 6.5791 100.8053 53.9361 6.6650 -29.3770 -111.0204 12.8749 28.5802 5.3955 -17.2242 12.3112 -8850.2220 -6603.2856 -1633.6921 -611.3202 -270.6525 -273.0194 -28.9467 -125.6667 -193.7395 -2819.7984 -1871.3929 -1400.2802 -43.7029 149.2130 -193.0363 0 -1297.921537 4.839E-9 4.168E-6 7.4026664,4.7346404,-12.1373068,-6.6876022,-1.0104642,4.8913978 C01 [X(C27H18N2O2)] 0.6969395 1.2481779 -0.2989131 @ -0.000009685 -0.000002782 -0.000013821 0.000002018 -0.000001049 -0.000013616 -0.000008216 0.000008469 -0.000003024 -0.000000647 0.000000883 -0.000004003 -0.000002334 0.000001038 0.000000089 -0.000002047 0.000000778 -0.000003523 0.000004494 -0.000001478 -0.000002203 0.000006805 -0.000010566 -0.000003344 -0.000008287 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AuxInfo=1/0/N:31,29,30,22,23,20,21,19,16,17,27,28,13,12,15,14,18,24,7,10,26,5,6,8,9,11,25,4,3,2,1/E:(2,3)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2,29.2,30.1/rA:49OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s5;s4s6;s6;s1s3s9;s5;s7;s8;s6;s7;s10;s10;s13s14;s12;s15;s16s20;s17s21;s4s18;s1s2;s25;s26;s26;s27;s28;s29s30;s12;s13;s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000272346 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C27H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.3010999999997 0 1 AuxInfo=1/0/N:31,29,30,22,23,20,21,19,16,17,27,28,13,12,15,14,18,24,7,10,26,5,6,8,9,11,25,4,3,2,1/E:(2,3)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2,29.2,30.1/rA:49OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s5;s4s6;s6;s1s3s9;s5;s7;s8;s6;s7;s10;s10;s13s14;s12;s15;s16s20;s17s21;s4s18;s1s2;s25;s26;s26;s27;s28;s29s30;s12;s13;s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16242.inp" -scrdir="/scratch/" chk=000272346-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 000272346 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 16 16 14 14 12 12 12 12 12 12 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 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000032 0.082133 0.024768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.939875e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2713.5830240351 346 816 346 105 105 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 49 49 49 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 0 0 384.3010999999997 AuxInfo=1/0/N:31,29,30,22,23,20,21,19,16,17,27,28,13,12,15,14,18,24,7,10,26,5,6,8,9,11,25,4,3,2,1/E:(2,3)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2,29.2,30.1/rA:49OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s5;s4s6;s6;s1s3s9;s5;s7;s8;s6;s7;s10;s10;s13s14;s12;s15;s16s20;s17s21;s4s18;s1s2;s25;s26;s26;s27;s28;s29s30;s12;s13;s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347791 0.000000 2.334796 3.077707 0.000000 3.338437 5.195233 3.128248 0.000000 4.717931 5.287972 2.449118 4.248334 0.000000 3.132673 4.195503 3.615984 2.466625 5.434152 0.000000 6.070800 6.500581 3.769231 5.141035 1.447734 6.317701 0.000000 3.687760 4.196639 1.416659 3.387237 1.446066 4.095578 2.490862 0.000000 2.424207 3.999958 2.529491 1.349845 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6.108082 10.477439 8.374972 9.373539 0.000000 2.386836 4.005368 4.283953 4.806139 6.309471 5.092174 7.740081 5.645358 4.358611 6.125348 3.615052 5.872302 8.457526 6.610283 5.307998 8.594491 7.127980 6.431382 7.969692 6.962191 6.425457 8.266159 7.254118 5.834793 2.758012 2.174244 3.445836 1.093344 3.928277 2.185336 3.446660 4.855251 9.544171 4.897180 6.482314 9.663441 7.991469 7.370638 8.760701 6.970969 6.876824 9.136272 8.192997 6.408462 4.335887 0.000000 5.835422 4.975356 7.367450 9.148953 9.373512 8.426632 10.725586 8.678786 8.195209 9.674319 7.100493 8.966707 11.343459 9.444699 7.752480 11.566018 10.213371 10.513522 10.762188 9.955580 8.429034 11.228345 9.654107 10.246988 4.662616 3.442560 2.173597 3.930191 1.095144 3.445931 2.181407 8.000517 12.390729 6.898108 9.141268 12.597087 11.211508 11.491545 11.421584 9.873420 8.185464 12.037894 10.284896 11.041593 2.524663 5.023417 0.000000 4.810332 5.846361 6.654610 7.246773 8.533765 7.470113 9.975901 8.021498 6.855331 8.420025 6.104618 7.856558 10.813717 9.052851 7.534441 10.678179 9.283556 8.725150 10.402986 8.741301 8.480925 10.138124 9.308082 8.175089 4.711220 3.440359 3.925959 2.174026 3.445627 1.095153 2.179957 6.771828 11.893986 7.074282 8.933253 11.770396 10.093386 9.577345 11.219403 8.489914 8.772527 10.881521 10.133601 8.653994 5.020774 2.519485 4.349882 0.000000 6.105029 6.203558 7.885816 9.096642 9.837690 8.846673 11.269341 9.273365 8.426643 9.942157 7.475363 9.199395 12.058494 10.228227 8.523629 11.995629 10.622681 10.517980 11.587602 10.083557 9.312342 11.471198 10.336069 10.111014 5.405651 3.920991 3.438087 3.440755 2.180520 2.179920 1.095809 8.125861 13.136773 7.859638 10.024032 13.080598 11.519183 11.423558 12.353545 9.822577 9.312616 12.209139 11.041473 10.734937 4.355295 4.352869 2.511354 2.509676 0.000000 C27H18N2O2 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 0 384.3010999999997 AuxInfo=1/0/N:31,29,30,22,23,20,21,19,16,17,27,28,13,12,15,14,18,24,7,10,26,5,6,8,9,11,25,4,3,2,1/E:(2,3)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.2,29.2,30.1/rA:49OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s5;s4s6;s6;s1s3s9;s5;s7;s8;s6;s7;s10;s10;s13s14;s12;s15;s16s20;s17s21;s4s18;s1s2;s25;s26;s26;s27;s28;s29s30;s12;s13;s15;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1563958 0.1142749 0.0770066 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= 24753 NPrTT= 128976 LenC2= 20067 LenP2D= 60817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.13D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 329 329 329 329 329 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1297.49226286793 -1297.60858655605 -0.116323688122 -1297.62323017706 -0.014643621014 -1297.23715403992 0.386076137141 -1297.88770661743 -0.650552577514 -1297.90619457815 -0.018487960717 -1297.91994367628 -0.013749098127 -1297.92138571859 -0.001442042310 -1297.92147779944 -0.000092080846 -1297.92151627749 -0.000038478054 -1297.92148899613 0.000027281364 -1297.92151401607 -0.000025019946 -1297.92148769310 0.000026322975 -1297.92151809815 -0.000030405050 -1297.92151956983 -0.000001471683 -1297.92151958599 -0.000000016157 -1297.92151958665 -0.000000000665 -1297.92151958672 -0.000000000070 -1297.92151958678 -0.000000000057 -1297.92151959 19 1.291446553899e+03 -8.447532829122e+03 3.144581731601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382516 IEndB= 382516 NGot= 939524096 MDV= 939278283 LenX= 939278283 LenY= 939158126 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523256 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= 680000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.53D-14 1.00D-09 XBig12= 9.59D+02 1.53D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.53D-14 1.00D-09 XBig12= 2.61D+02 2.80D+00. 147 vectors produced by pass 2 Test12= 2.53D-14 1.00D-09 XBig12= 1.13D+00 7.48D-02. 147 vectors produced by pass 3 Test12= 2.53D-14 1.00D-09 XBig12= 7.94D-04 2.68D-03. 120 vectors produced by pass 4 Test12= 2.53D-14 1.00D-09 XBig12= 2.08D-07 3.36D-05. 22 vectors produced by pass 5 Test12= 2.53D-14 1.00D-09 XBig12= 2.57D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 2.53D-14 1.00D-09 XBig12= 5.19D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 733 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.836 -10.225 357.428 18.735 -39.795 256.328 697.858 -9.500 691.191 55.004 -122.210 593.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11165.800S 2018-03-14T19:43:08.000+01:00 -18.81646 -18.77259 -14.01261 -14.00967 -10.04246 -10.01398 -9.96426 -9.94312 -9.94208 -9.94004 -9.93769 -9.93599 -9.92639 -9.92624 -9.92577 -9.92472 -9.92364 -9.92359 -9.92320 -9.92216 -9.92187 -9.92072 -9.91108 -9.91034 -9.90302 -9.90208 -9.90067 -9.89966 -9.89940 -9.89905 -9.89561 -1.02056 -0.95258 -0.88187 -0.86168 -0.79543 -0.79493 -0.78475 -0.73977 -0.73284 -0.71689 -0.70902 -0.69588 -0.69103 -0.68017 -0.66659 -0.65233 -0.63025 -0.60075 -0.58215 -0.57750 -0.56560 -0.56284 -0.55035 -0.54946 -0.53724 -0.50281 -0.48769 -0.48654 -0.48123 -0.45835 -0.45540 -0.44796 -0.44142 -0.43819 -0.42498 -0.42217 -0.41745 -0.40801 -0.40418 -0.39617 -0.39327 -0.39201 -0.38975 -0.38862 -0.37721 -0.37339 -0.36901 -0.36443 -0.36232 -0.35041 -0.34323 -0.33644 -0.33387 -0.32995 -0.32795 -0.32480 -0.31612 -0.31492 -0.30678 -0.29561 -0.29017 -0.28929 -0.28223 -0.27022 -0.25421 -0.24855 -0.24389 -0.24229 -0.23954 -0.22590 -0.21852 -0.21554 -0.20980 -0.17810 -0.10179 -0.09835 -0.07408 -0.06527 -0.05191 -0.04776 -0.03524 -0.02447 -0.00566 0.00848 0.02492 0.05669 0.07118 0.09239 0.09604 0.09807 0.10603 0.10980 0.11100 0.11622 0.11850 0.12004 0.12156 0.12703 0.13084 0.13769 0.14000 0.14190 0.14309 0.14804 0.15473 0.15655 0.15791 0.15938 0.16569 0.17164 0.18449 0.19051 0.19959 0.20231 0.20455 0.21400 0.21587 0.22019 0.22366 0.22780 0.23492 0.23857 0.24002 0.24480 0.25582 0.25743 0.25832 0.26128 0.26528 0.26744 0.27359 0.27537 0.27870 0.28547 0.29069 0.29645 0.29694 0.30510 0.31088 0.31249 0.31572 0.32218 0.32479 0.33168 0.33491 0.33688 0.34121 0.34674 0.34940 0.35024 0.35419 0.35608 0.35787 0.36331 0.36435 0.36707 0.36827 0.37267 0.37327 0.37807 0.37988 0.38145 0.38361 0.38652 0.39058 0.39522 0.39652 0.40008 0.40268 0.40512 0.41041 0.41200 0.41401 0.41688 0.41837 0.42493 0.42897 0.43341 0.43585 0.43624 0.44313 0.45190 0.45700 0.46166 0.46971 0.47560 0.48308 0.48705 0.49246 0.49537 0.50166 0.50765 0.52248 0.53746 0.54557 0.55021 0.55773 0.56587 0.57487 0.58400 0.58848 0.59060 0.59704 0.59856 0.60306 0.60817 0.61489 0.62362 0.62916 0.63278 0.64113 0.64984 0.65107 0.66047 0.67144 0.67974 0.69395 0.70665 0.71848 0.72087 0.72421 0.73812 0.74569 0.75280 0.76216 0.76766 0.78073 0.78302 0.79530 0.82310 0.83450 0.84900 0.87191 0.88270 0.88921 0.89256 0.90365 0.91445 0.93061 0.93481 0.94164 0.95488 0.96429 0.96942 0.97448 0.97797 0.98436 0.99523 0.99934 1.00749 1.02609 1.04058 1.04772 1.05975 1.07195 1.09017 1.10876 1.11930 1.13227 1.15321 1.15870 1.16458 1.17999 1.18111 1.20460 1.21266 1.22699 1.23451 1.25149 1.27440 1.28617 1.30809 1.32409 1.34229 1.36336 1.38038 1.45882 1.46500 1.47483 1.48625 1.51339 1.54281 1.72856 1.78314 22.25876 22.28038 22.32834 22.46634 22.46777 22.48234 22.53064 22.53959 22.55120 22.56158 22.57430 22.58143 22.58331 22.62294 22.64478 22.65867 22.66094 22.66906 22.67128 22.69733 22.70225 22.71923 22.73691 22.75888 22.77145 22.77410 22.80339 31.53384 31.56713 41.54101 41.55558 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 O O N N C C C C C C 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 -0.314179 -0.219137 0.004877 0.015642 0.177021 0.232083 0.428259 0.198471 -0.111842 0.413671 0.011811 -0.371715 -0.463106 -0.374550 -0.361170 -0.427873 -0.417021 -0.336305 -0.238214 -0.242704 -0.268100 -0.241037 -0.227040 -0.379995 0.211194 0.231069 -0.334285 -0.327552 -0.222224 -0.219634 -0.218932 0.263439 0.236868 0.285569 0.250455 0.234999 0.240084 0.235968 0.225316 0.226409 0.237405 0.225254 0.233976 0.247481 0.268646 0.276155 0.235542 0.234418 0.234531 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 28 29 30 31 O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.314179 -0.219137 0.004877 0.015642 0.177021 0.232083 0.428259 0.198471 -0.111842 0.413671 0.011811 -0.108276 -0.226238 -0.124094 -0.075601 -0.192874 -0.176938 -0.100336 -0.012898 -0.016295 -0.030695 -0.015783 0.006936 -0.132514 0.211194 0.231069 -0.065639 -0.051396 0.013318 0.014783 0.015599 0.00000 -9.28612101e-01 1.05310707e+00 4.01747526e-01 3.88836309e+02 -1.02252888e+01 3.57427650e+02 1.87354147e+01 -3.97947973e+01 2.56327506e+02 -5.9486 -2.8523 -0.0007 -0.0001 0.0006 4.6061 12.9997 17.5122 19.3590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7186 17.2889 19.1911 35.1303 36.1282 42.6532 73.6108 89.0560 101.1734 116.1791 126.5869 156.7844 173.3477 179.5172 182.0434 204.1139 239.2205 267.3441 304.8735 329.3292 369.1585 379.5821 403.7579 412.6246 427.7561 434.6050 441.0223 468.3295 470.9431 474.6440 483.9122 492.0716 521.0222 523.7811 556.8477 575.9798 588.0410 612.8725 618.3312 637.7602 649.9866 658.9927 672.2407 684.4788 699.6761 707.7116 742.2731 754.5918 762.3976 774.1682 782.8180 785.6441 786.3244 800.7819 810.3131 819.5883 837.0821 851.8075 864.6797 876.4009 880.6219 895.1545 902.9875 956.8245 963.0912 965.3959 969.5329 976.1283 977.6466 982.5246 990.8878 994.0368 997.0697 1005.8024 1010.4218 1019.7383 1021.7371 1028.3208 1043.4585 1049.8881 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