Gaussian 09 GINC-KIMIK2028 CBGUSER 000202912 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,11,12,20,15,6,9,10,7,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:45ONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s11;s12;s13s16;s14s17;s2s15;s2;s2;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3025.inp" -scrdir="/scratch/" chk=000202912.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 000202912 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 21 22 22 22 5 15 20 21 22 5 7 8 23 6 9 10 24 6 25 26 27 9 11 10 12 13 14 16 28 17 29 18 30 19 31 20 32 33 18 34 19 35 36 37 38 39 40 41 42 43 44 45 1.441 1.4421 1.4983 1.4924 1.492 1.5679 1.5158 1.5179 1.1128 1.5551 1.5194 1.5203 1.1065 1.5484 1.1092 1.1099 1.1013 1.4222 1.3878 1.4224 1.387 1.3868 1.3869 1.4067 1.0863 1.4068 1.0872 1.4067 1.0869 1.4069 1.087 1.539 1.1052 1.1041 1.3934 1.0881 1.3935 1.0883 1.088 1.0884 1.1145 1.1087 1.1017 1.0997 1.1021 1.1014 1.0989 1.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 5 20 20 21 5 5 5 7 7 8 6 6 6 9 9 10 1 1 1 3 3 6 4 4 4 5 5 26 3 3 9 3 3 10 4 4 7 4 4 8 7 7 16 8 8 17 9 9 18 10 10 19 1 1 1 20 20 32 11 11 18 12 12 19 13 13 16 14 14 17 2 2 2 15 15 38 2 2 2 40 40 41 2 2 2 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 21 22 22 7 8 23 8 23 23 9 10 24 10 24 24 3 6 25 6 25 25 5 26 27 26 27 27 9 11 11 10 12 12 7 13 13 8 14 14 16 28 28 17 29 29 18 30 30 19 31 31 20 32 33 32 33 33 18 34 34 19 35 35 16 36 36 17 37 37 15 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.4431 111.113 111.3977 110.753 107.9433 104.8078 111.0367 106.4362 112.9418 113.1834 106.4301 106.8866 111.1278 106.2602 112.8522 112.8487 111.6994 103.471 109.3872 110.1454 109.681 112.3511 110.1801 109.9051 110.4402 108.8653 110.6189 106.759 113.4884 126.1939 120.3168 113.3152 126.1956 120.4874 113.2875 126.193 120.5187 113.4033 126.2176 120.3789 118.9565 121.1026 119.9408 118.9033 120.9783 120.1184 118.9389 121.0107 120.0504 118.9482 121.0027 120.0489 109.5891 101.7871 110.9197 111.7089 112.5052 109.8363 120.6863 119.3475 119.9662 120.6315 119.3539 120.0146 120.5823 119.3777 120.04 120.6505 119.3455 120.004 108.1763 112.0027 113.1702 107.9373 110.3047 105.1308 109.0056 115.0208 108.8657 108.4027 107.0414 108.2175 109.3298 115.239 107.9581 108.223 107.0339 108.7601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 D130 D131 D132 15 15 15 5 5 5 21 21 21 22 22 22 20 20 20 22 22 22 20 20 20 21 21 21 7 7 7 8 8 8 23 23 23 5 5 8 8 23 23 5 5 7 7 23 23 9 9 9 10 10 10 24 24 24 6 6 10 10 24 24 6 6 9 9 24 24 1 1 1 3 3 3 25 25 25 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 7 7 4 4 8 8 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 1 1 1 32 32 32 33 33 33 11 11 34 34 12 12 35 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 3 6 25 20 32 33 15 38 39 15 38 39 40 41 42 40 41 42 43 44 45 43 44 45 1 6 25 1 6 25 1 6 25 9 11 9 11 9 11 10 12 10 12 10 12 5 26 27 5 26 27 5 26 27 7 13 7 13 7 13 8 14 8 14 8 14 4 26 27 4 26 27 4 26 27 4 13 4 13 16 28 16 28 4 14 4 14 17 29 17 29 18 30 18 30 19 31 19 31 18 34 18 34 19 35 19 35 16 36 16 36 17 37 17 37 2 38 39 2 38 39 2 38 39 13 36 13 36 14 37 14 37 -85.8348 155.7094 35.7859 94.3721 -147.2468 -30.447 -101.3183 139.847 21.2158 134.6769 15.8422 -102.789 57.3566 -64.5976 173.7962 -178.2729 59.7729 -61.8333 -179.4908 58.3869 -63.3852 56.3011 -65.8212 172.4067 -61.3712 53.0247 177.1779 -174.5272 -60.1312 64.022 62.9287 177.3247 -58.5221 -57.4863 122.8579 54.5762 -125.0795 179.3662 -0.2896 59.3709 -120.1334 -54.8478 125.6479 -179.4894 1.0063 -59.2893 60.6752 178.2059 53.9513 173.9157 -68.5535 177.4794 -62.5561 54.9746 58.7352 -120.9245 -54.935 125.4052 -179.1187 1.2215 -58.7276 121.1317 54.6287 -125.512 178.8146 -1.3261 123.7392 3.1481 -113.8612 4.2112 -116.3799 126.6108 -118.3845 121.0243 4.015 0.3724 -179.9463 -179.9494 -0.2681 179.8285 -0.0502 0.1942 -179.6845 0.1849 -179.6835 179.7207 -0.1477 179.6586 -0.35 0.1869 -179.8218 179.8088 -0.2254 0.1716 -179.8626 -179.8289 0.3307 0.0215 -179.8189 -0.0322 179.9861 179.8479 -0.1338 -0.1048 179.8468 179.9038 -0.1446 -0.0091 179.9642 -179.9752 -0.002 0.0609 -179.8691 179.9028 -0.0271 -120.0416 1.3413 115.6914 127.9304 -110.6866 3.6635 3.854 125.2369 -120.413 -0.0619 179.965 179.9197 -0.0534 -0.0197 179.9097 -179.971 -0.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14445 LenP2D= 46273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.86D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00180 0.00331 0.00463 0.00503 0.00617 0.01198 0.01208 0.01414 0.01431 0.01548 0.01598 0.01875 0.01996 0.02052 0.02057 0.02088 0.02092 0.02094 0.02097 0.02130 0.02132 0.02162 0.02166 0.02173 0.02176 0.02387 0.03724 0.04531 0.04610 0.04789 0.04855 0.05140 0.05206 0.05334 0.05604 0.05893 0.06003 0.06912 0.06961 0.07201 0.07239 0.07534 0.07797 0.08548 0.08764 0.09366 0.09710 0.10315 0.11345 0.11878 0.12955 0.13689 0.14227 0.15761 0.15932 0.15958 0.15996 0.16000 0.16000 0.16000 0.16001 0.16003 0.16034 0.16109 0.16166 0.16318 0.16716 0.16907 0.18388 0.18875 0.20304 0.21999 0.22000 0.22560 0.22733 0.23404 0.24025 0.24562 0.24579 0.25077 0.25755 0.26718 0.27628 0.28327 0.28708 0.29063 0.30677 0.30750 0.32393 0.32502 0.32615 0.32688 0.32724 0.32905 0.32977 0.33169 0.33204 0.33468 0.33511 0.33529 0.33656 0.33743 0.34250 0.34991 0.35009 0.35018 0.35039 0.35099 0.35150 0.35167 0.35353 0.35531 0.35818 0.36353 0.37820 0.38622 0.39430 0.41556 0.41582 0.43378 0.44789 0.45408 0.45679 0.46362 0.46666 0.46792 0.47579 0.52528 RFO step: Lambda=-8.84436200D-10. 1 2 0.00008305 0.00000000 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.78170 2.77205 2.80555 2.79446 2.79621 2.98706 2.88058 2.88586 2.08542 2.97419 2.88508 2.88954 2.08526 2.94429 2.10055 2.08601 2.08631 2.68666 2.65940 2.68944 2.66068 2.65951 2.65906 2.67812 2.07203 2.67986 2.07215 2.67897 2.07247 2.68034 2.07234 2.91528 2.09099 2.09955 2.67301 2.07148 2.67263 2.07132 2.07131 2.07124 2.08948 2.12339 2.08509 2.11653 2.08721 2.08802 2.11506 2.08724 2.04160 1.97136 1.94834 1.94154 1.87413 1.82697 1.90527 1.88304 1.97746 1.98784 1.84808 1.86411 1.93628 1.87912 1.96407 1.96543 1.97403 1.87090 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-0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 2.78170 2.77201 2.80551 2.79444 2.79618 2.98705 2.88059 2.88586 2.08542 2.97419 2.88508 2.88954 2.08526 2.94428 2.10055 2.08601 2.08631 2.68666 2.65940 2.68943 2.66068 2.65952 2.65906 2.67812 2.07203 2.67986 2.07215 2.67897 2.07247 2.68034 2.07234 2.91530 2.09099 2.09956 2.67301 2.07148 2.67262 2.07132 2.07131 2.07124 2.08948 2.12339 2.08509 2.11654 2.08721 2.08802 2.11508 2.08724 2.04160 1.97139 1.94834 1.94153 1.87414 1.82697 1.90529 1.88303 1.97744 1.98785 1.84809 1.86411 1.93628 1.87912 1.96407 1.96542 1.97405 1.87088 1.89814 1.90870 1.87653 1.93630 1.92156 1.91566 1.91953 1.88135 1.93288 1.89221 1.98280 2.20502 2.09536 1.97929 2.20620 2.09759 1.96981 2.21008 2.10304 1.97095 2.21191 2.10031 2.08791 2.09490 2.10035 2.08659 2.09600 2.10057 2.08406 2.10000 2.09913 2.08548 2.09984 2.09786 2.00330 1.82195 1.92346 1.88025 1.94381 1.88289 2.09829 2.09410 2.09080 2.09806 2.09350 2.09162 2.09769 2.09317 2.09233 2.09831 2.09300 2.09188 2.01767 1.89094 1.93240 1.86664 1.88147 1.86827 1.93104 1.96910 1.91219 1.88422 1.87857 1.88596 1.91512 1.97612 1.91500 1.88327 1.88827 1.88376 -1.55083 2.62719 0.53258 1.67621 -2.55284 -0.53510 -1.23605 2.95334 0.90957 2.84380 0.75000 -1.29378 1.02720 -1.08571 3.09567 -3.04901 1.12127 -0.98054 -3.07370 1.10437 -1.00128 0.98988 -1.11523 3.06230 -1.14695 0.93657 3.04042 3.13780 -1.06187 1.04199 1.00328 3.08680 -1.09253 -1.03579 2.10358 0.92484 -2.21898 -3.14099 -0.00162 1.05612 -2.06976 -0.93606 2.22125 3.13583 0.00995 -1.05178 1.01648 3.09682 0.94757 3.01582 -1.18701 3.09547 -1.11946 0.96088 1.02784 -2.08913 -0.96117 2.20504 -3.13723 0.02899 -1.02973 2.10508 0.94856 -2.19982 3.12380 -0.02458 2.22442 0.13520 -1.93209 0.07829 -2.01092 2.20497 -1.98869 2.20528 0.13799 0.02190 3.14056 -3.11763 0.00104 3.13790 0.00347 -0.00605 -3.14048 -0.00027 -3.13556 3.12669 -0.00860 3.13399 -0.01590 0.00908 -3.14081 3.11967 -0.02426 0.00441 -3.13952 -3.13145 0.01217 0.00290 -3.13667 0.00562 -3.13401 3.14003 0.00039 -0.00401 3.13306 -3.13728 -0.00021 -0.00483 3.13444 3.13910 -0.00481 0.00218 -3.13673 -3.14144 0.00284 -1.44740 0.65960 2.66349 2.81498 -1.36120 0.64268 0.75344 2.86044 -1.41886 -0.00017 -3.13944 3.13947 0.00019 -0.00164 3.13727 -3.13871 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.000292 0.000083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.028797e-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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 21 22 22 22 5 15 20 21 22 5 7 8 23 6 9 10 24 6 25 26 27 9 11 10 12 13 14 16 28 17 29 18 30 19 31 20 32 33 18 34 19 35 36 37 38 39 40 41 42 43 44 45 1.472 1.4669 1.4846 1.4788 1.4797 1.5807 1.5243 1.5271 1.1036 1.5739 1.5267 1.5291 1.1035 1.5581 1.1116 1.1039 1.104 1.4217 1.4073 1.4232 1.408 1.4074 1.4071 1.4172 1.0965 1.4181 1.0965 1.4176 1.0967 1.4184 1.0966 1.5427 1.1065 1.111 1.4145 1.0962 1.4143 1.0961 1.0961 1.0961 1.1057 1.1236 1.1034 1.12 1.1045 1.1049 1.1192 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 5 20 20 21 5 5 5 7 7 8 6 6 6 9 9 10 1 1 1 3 3 6 4 4 4 5 5 26 3 3 9 3 3 10 4 4 7 4 4 8 7 7 16 8 8 17 9 9 18 10 10 19 1 1 1 20 20 32 11 11 18 12 12 19 13 13 16 14 14 17 2 2 2 15 15 38 2 2 2 40 40 41 2 2 2 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 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119.9296 119.8814 120.2242 119.9199 119.8557 115.6022 108.3428 110.7178 106.9511 107.8027 107.0434 110.6401 112.8204 109.5604 107.9582 107.6341 108.0583 109.728 113.2235 109.7209 107.9038 108.1897 107.9322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 D131 15 15 15 5 5 5 21 21 21 22 22 22 20 20 20 22 22 22 20 20 20 21 21 21 7 7 7 8 8 8 23 23 23 5 5 8 8 23 23 5 5 7 7 23 23 9 9 9 10 10 10 24 24 24 6 6 10 10 24 24 6 6 9 9 24 24 1 1 1 3 3 3 25 25 25 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 7 7 4 4 8 8 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 1 1 1 32 32 32 33 33 33 11 11 34 34 12 12 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 5 5 5 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 3 6 25 20 32 33 15 38 39 15 38 39 40 41 42 40 41 42 43 44 45 43 44 45 1 6 25 1 6 25 1 6 25 9 11 9 11 9 11 10 12 10 12 10 12 5 26 27 5 26 27 5 26 27 7 13 7 13 7 13 8 14 8 14 8 14 4 26 27 4 26 27 4 26 27 4 13 4 13 16 28 16 28 4 14 4 14 17 29 17 29 18 30 18 30 19 31 19 31 18 34 18 34 19 35 19 35 16 36 16 36 17 37 17 37 2 38 39 2 38 39 2 38 39 13 36 13 36 14 37 14 -88.8632 150.52 30.5066 96.0441 -146.2615 -30.653 -70.8267 169.2083 52.1091 162.9316 42.9666 -74.1326 58.8539 -62.2068 177.368 -174.6963 64.243 -56.1822 -176.1126 63.273 -57.3725 56.715 -63.8993 175.4551 -65.717 53.6606 174.2022 179.781 -60.8414 59.7002 57.483 176.8606 -62.5978 -59.3465 120.5257 52.9886 -127.1392 -179.9652 -0.0929 60.5108 -118.5881 -53.6324 127.2687 179.6678 0.5689 -60.2634 58.239 177.4336 54.2907 172.7931 -68.0122 177.3568 -64.1408 55.0538 58.8911 -119.6976 -55.0708 126.3405 -179.7502 1.6611 -58.9994 120.612 54.3474 -126.0412 178.98 -1.4086 127.4507 7.7478 -110.6995 4.487 -115.2159 126.3368 -113.9413 126.3558 7.9085 1.255 179.9406 -178.626 0.0595 179.789 0.199 -0.3463 -179.9363 -0.0145 -179.6537 179.1465 -0.4927 179.5634 -0.9113 0.52 -179.9547 178.7431 -1.3907 0.2524 -179.8814 -179.4189 0.6971 0.1665 -179.7175 0.3218 -179.5658 179.9105 0.0229 -0.2291 179.5113 -179.7531 -0.0127 -0.2767 179.5904 179.857 -0.2759 0.125 -179.7214 -179.9909 0.1628 -82.9282 37.7932 152.6084 161.2882 -77.9904 36.8248 43.168 163.8894 -81.2954 -0.0095 -179.8767 179.8783 0.0111 -0.0945 179.7519 -179.8352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,11,12,20,15,6,9,10,7,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:45ONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s11;s12;s13s16;s14s17;s2s15;s2;s2;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.465307 0.000000 2.491090 3.680728 0.000000 3.496431 6.113863 2.627058 0.000000 1.440969 3.848978 1.567933 2.544978 0.000000 2.348046 5.365274 2.555010 1.555068 1.548361 0.000000 2.935160 4.499572 1.515850 2.457582 2.494123 2.875174 0.000000 3.748504 4.863493 1.517934 2.460149 2.445219 2.887515 2.429820 0.000000 3.450197 5.759430 2.457423 1.519374 2.901342 2.462379 1.422198 2.816140 0.000000 4.159578 6.045608 2.456939 1.520259 2.853956 2.470397 2.816461 1.422425 2.431706 0.000000 3.680223 4.537280 2.590060 3.760837 3.638113 4.161350 1.387817 3.590665 2.437480 4.114242 0.000000 4.857852 5.184627 2.591229 3.763361 3.570637 4.172850 3.593584 1.386988 4.115493 2.439039 4.518240 0.000000 4.477279 6.800817 3.760094 2.592366 4.192555 3.593246 2.439091 4.113783 1.386837 3.593737 2.827012 5.331163 0.000000 5.484025 7.247411 3.759498 2.593504 4.130949 3.602759 4.115890 2.437646 3.594655 1.386904 5.331359 2.827495 4.521450 0.000000 1.442067 2.460120 3.256849 4.838245 2.450842 3.667564 3.942689 4.557901 4.744717 5.262598 4.415945 5.399709 5.771219 6.552214 0.000000 4.657540 5.811314 3.848148 4.298877 4.733523 4.912156 2.407316 4.678256 2.786768 4.887573 1.406697 5.651078 2.432092 5.991658 5.509154 0.000000 6.035875 6.557343 3.849173 4.301614 4.656016 4.924863 4.682656 2.406051 4.889621 2.788625 5.652734 1.406821 5.992316 2.433110 6.670942 6.632023 0.000000 4.990074 6.813620 4.298465 3.850689 4.955001 4.686536 2.789755 4.886873 2.406295 4.681860 2.433310 5.991012 1.406743 5.654896 6.095817 1.393405 6.778354 0.000000 6.294636 7.458968 4.297853 3.852002 4.878994 4.697773 4.889795 2.787224 4.682704 2.406617 5.991513 2.432797 5.654562 1.406916 7.161659 6.777556 1.393454 6.634330 0.000000 2.436474 1.498300 3.391741 5.462086 3.287995 4.627806 3.857470 4.824188 4.982992 5.761294 3.862994 5.520869 5.888120 7.085901 1.539040 4.981710 6.902075 5.878187 7.573705 0.000000 4.622213 1.492404 5.163054 7.543385 5.180661 6.676247 5.954427 6.314111 7.201513 7.498958 5.884458 6.539968 8.197631 8.678705 3.347478 7.079193 7.877426 8.134751 8.837081 2.466389 0.000000 4.274522 1.491958 3.639457 6.236008 4.376316 5.845629 4.287780 4.667229 5.680986 5.971970 4.066681 4.779651 6.643533 7.102058 3.645305 5.337665 6.144149 6.488363 7.165779 2.470215 2.455842 0.000000 2.802917 2.764915 1.112763 3.739781 2.224693 3.530032 2.202508 2.207323 3.428848 3.430777 2.770776 2.776815 4.625824 4.628436 3.065816 4.165425 4.171384 4.911229 4.914964 2.816048 4.248956 2.558315 0.000000 4.357774 7.184656 3.733442 1.106541 3.516406 2.209786 3.423013 3.424968 2.199722 2.200462 4.620754 4.623070 2.769925 2.771271 5.749636 4.906868 4.909501 4.164328 4.165817 6.463153 8.595396 7.336607 4.846098 0.000000 2.089911 3.788649 2.204552 3.299922 1.109163 2.221226 3.461175 2.707010 3.907881 3.252331 4.576924 3.499958 5.240128 4.327058 2.564967 5.760869 4.516876 6.033564 4.857204 3.562831 4.997020 4.461626 2.552753 4.200772 0.000000 2.271203 5.656370 3.260785 2.196668 2.177299 1.109893 3.228341 3.874974 2.702870 3.444247 4.311521 5.204129 3.515938 4.563836 3.653957 4.856644 6.002839 4.530055 5.740296 4.660592 6.879735 6.252307 4.157992 2.568819 2.947946 0.000000 3.058802 5.956568 3.342254 2.197128 2.193482 1.101330 3.900663 3.347104 3.436487 2.784582 5.223613 4.447151 4.525804 3.596516 4.193867 5.995111 4.989841 5.709209 4.639649 5.346792 7.190428 6.543186 4.250636 2.525156 2.359095 1.774743 0.000000 3.922401 3.881111 2.859186 4.617104 3.989661 4.832998 2.159557 3.959574 3.430530 4.775205 1.086314 4.656493 3.913261 5.986198 4.306733 2.164313 5.898304 3.413728 6.462360 3.414213 5.143834 3.200584 2.593486 5.561318 4.777519 5.031950 5.854620 0.000000 5.044869 4.620672 2.858027 4.618294 3.924954 4.840781 3.961132 2.158222 4.775581 3.431588 4.655743 1.087165 5.985763 3.914627 5.310921 5.896341 2.167024 6.461734 3.415414 5.219735 5.881851 4.068949 2.597158 5.562715 3.749914 5.815894 5.168354 4.536820 0.000000 5.182322 7.773683 4.615572 2.859230 4.855042 3.942245 3.431491 4.774630 2.158201 3.961944 3.913872 5.986438 1.086898 4.659794 6.552321 3.414173 6.463727 2.166007 5.900602 6.823370 9.167411 7.684037 5.566138 2.592730 5.857374 3.778783 4.713003 5.000084 6.753420 0.000000 6.076958 8.169032 4.615182 2.860299 4.801799 3.951007 4.776489 3.430612 3.962832 2.158293 5.986585 3.914487 4.659779 1.087036 7.252624 6.463130 3.415055 5.900912 2.166262 7.884630 9.601962 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6.614804 7.309236 4.945015 6.032597 5.295207 7.091028 6.019188 6.746486 2.519437 7.606187 4.353115 8.496683 6.994035 8.461056 0.000000 6.104983 7.553207 5.438081 4.795460 6.043055 5.654906 3.921020 6.015050 3.433164 5.713969 3.446785 7.133715 2.182131 6.613273 7.312086 2.178775 7.875135 1.096089 7.645180 7.324844 8.915173 7.572447 6.036155 4.924142 7.121635 5.356817 6.643361 4.353871 7.610092 2.517378 6.730073 7.745781 8.102462 2.505246 8.815081 0.000000 7.440876 8.165876 5.439791 4.799252 5.974039 5.685601 6.020588 3.920231 5.711037 3.434134 7.141268 3.447162 6.610665 2.182650 8.266607 7.879467 2.178284 7.645814 1.096051 8.837260 8.309653 8.928524 6.048196 4.930168 5.812344 6.705031 5.499576 7.621783 4.354346 6.723695 2.516684 9.186873 7.900073 8.821517 2.505334 8.448836 0.000000 2.610742 2.111857 3.684725 5.631173 3.637020 4.862811 3.868659 5.178172 4.988660 6.056428 3.646628 5.957861 5.756605 7.428788 2.144099 4.643352 7.354842 5.607253 7.993355 1.105706 3.401162 2.556559 3.161124 6.596455 4.116380 4.753162 5.669977 3.155670 5.673544 6.715647 8.192105 2.571912 3.073186 4.962869 8.076283 6.490595 9.087581 0.000000 3.421091 2.155698 4.760794 6.818694 4.436708 5.795975 5.358419 6.098369 6.461891 7.081338 5.327724 6.652947 7.379348 8.375521 2.168518 6.413421 8.022888 7.356305 8.789403 1.123648 2.691932 2.845936 4.082830 7.793816 4.494318 5.766008 6.360224 4.757813 6.210728 8.295444 9.190544 2.322297 2.670066 6.728862 8.618725 8.262487 9.854331 1.792615 0.000000 3.836194 2.134126 4.044116 6.254465 3.852281 5.339686 5.339523 4.745408 6.398070 5.905532 5.835861 4.777123 7.672145 6.895263 2.837439 7.215035 5.960714 8.025712 6.916590 2.731463 1.103381 3.403303 3.296765 7.273084 3.242285 5.849657 5.568952 5.364707 4.195557 8.528578 7.836476 3.640634 2.144251 7.795057 6.337502 9.090489 7.871887 3.768850 3.011423 0.000000 4.859917 2.173917 5.215354 7.629878 5.224600 6.763192 6.258746 6.122145 7.488124 7.369919 6.376682 6.122529 8.626582 8.434465 3.634652 7.685945 7.374150 8.711230 8.433932 2.798040 1.120018 2.780156 4.269725 8.686913 4.845126 7.119645 7.142141 5.651113 5.367891 9.578531 9.404927 4.208199 3.341136 8.039889 7.668183 9.716396 9.406161 3.735793 2.545798 1.798318 0.000000 4.937085 2.121400 4.388153 6.902258 4.808002 6.332888 5.558675 4.973364 6.805771 6.335019 5.779190 4.674022 8.011945 7.254074 4.119903 7.163624 5.862385 8.164193 7.048808 3.418696 1.104505 2.659720 3.382167 7.982805 4.388744 6.921511 6.715697 5.080360 3.780079 8.965803 8.295792 5.015557 3.727765 7.592105 6.042061 9.208416 7.977481 4.219469 3.724209 1.782065 1.800366 0.000000 5.178503 2.124652 4.367828 6.964436 5.257910 6.705683 4.933148 5.250883 6.346742 6.598499 4.562099 5.185110 7.258073 7.664750 4.655332 5.762101 6.491931 7.005112 7.615799 3.407400 2.666949 1.104933 3.290251 8.059915 5.347435 7.121271 7.415995 3.580501 4.346052 8.324465 8.681306 5.520713 4.835552 5.900273 6.780319 7.932007 8.605713 3.585277 3.838721 3.660424 3.107194 2.405312 0.000000 5.138671 2.179055 5.202850 7.700329 5.690761 7.157708 5.657867 6.378087 7.037410 7.627463 5.180655 6.564037 7.864359 8.832298 4.296778 6.258360 7.937743 7.523349 8.965889 2.788974 2.783177 1.119242 4.194493 8.773951 5.818619 7.343662 7.878418 4.200076 5.822732 8.925861 9.788225 4.864442 4.657378 6.286675 8.323030 8.390289 10.002879 2.921860 2.731431 3.810822 2.655613 3.097679 1.798317 0.000000 4.347218 2.124251 4.004431 6.374235 4.770468 6.083800 4.115389 5.250524 5.503408 6.397574 3.444680 5.638877 6.210034 7.644418 4.023258 4.485406 7.027090 5.780493 7.914243 2.682698 3.397237 1.104521 3.127607 7.420994 5.186735 6.249416 6.955907 2.424253 5.079775 7.292761 8.546306 4.736980 4.602754 4.530021 7.551611 6.638317 8.972531 2.313043 3.229623 4.236136 3.800496 3.654861 1.789633 1.798310 0.000000 0.3546405 0.2454889 0.1910400 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= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14467 LenP2D= 46175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.17D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -904.306135052170 -904.427712133895 -0.121577081725 -904.623931440989 -0.196219307094 -904.626248577153 -0.002317136164 -904.632797876162 -0.006549299009 -904.632906488675 -0.000108612513 -904.632946719984 -0.000040231309 -904.632952519424 -0.000005799440 -904.632720034052 0.000232485372 -904.632720629236 -0.000000595184 -904.632720452827 0.000000176409 -904.632720829903 -0.000000377076 -904.632720842377 -0.000000012474 -904.632720843140 -0.000000000763 -904.632720843250 -0.000000000111 -904.632720843283 -0.000000000032 -904.632720843 16 9.007653690416e+02 -5.760520358959e+03 2.126787685974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.42754005e-01 2.80669554e-01 1.60761192e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002166309 -0.008206837 -0.012232832 0.010754439 -0.010679450 0.019666371 -0.000865857 0.006058425 0.003805489 -0.004651751 -0.001434517 0.000651322 -0.001792762 -0.007255984 -0.003803196 -0.005131079 0.000080715 -0.007795674 -0.003953209 0.005009680 -0.009342928 0.002892933 -0.007652748 -0.005413574 0.002969092 0.009998986 -0.003662058 0.008404494 -0.004430153 -0.001883500 0.003339649 -0.003016073 0.003625676 0.000506011 0.006202347 0.003711758 -0.002863392 -0.006349993 0.000033397 -0.006630294 0.001510658 -0.001027543 0.007541665 -0.017425243 -0.007851265 0.008130641 -0.001563319 0.009203111 0.002649093 0.009721834 0.007352284 -0.006157726 -0.009951648 -0.001319532 -0.011969544 0.001527849 -0.002763962 -0.000835415 0.009381480 -0.001086774 -0.011869377 0.010872742 -0.007688630 -0.007481593 0.010497613 -0.008565661 -0.010126211 -0.002415229 -0.007642794 0.001147322 0.000720063 0.001822193 -0.002325840 0.001631129 0.001591710 0.000852983 0.003648439 0.004097506 -0.002223895 0.002280658 -0.000484542 0.004701492 0.003018533 0.003768527 0.004939732 0.002116104 0.002949554 -0.004769144 -0.002031304 -0.003595778 -0.004177769 -0.003058028 -0.003435367 0.005539260 0.003315127 -0.000209641 0.002919869 0.002613579 0.003685854 0.002068157 -0.003360459 0.003955202 -0.001597336 0.004445432 0.002642808 -0.001110076 -0.005257886 0.001710434 -0.004611751 0.002758533 0.000508142 0.003596459 0.006928465 -0.003213375 0.004482955 0.001963537 0.001895860 0.001194968 -0.000680359 -0.002064494 0.004574681 -0.008073832 0.005482078 0.000677594 0.001922216 0.001241890 0.001021474 0.002334959 0.001043206 0.005708550 -0.008025213 0.005110570 0.006696820 0.000309171 0.005528177 0.019666371 0.005692437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.654631487951 -904.654638366375 -0.000006878424 -904.654638297813 0.000000068563 -904.654638406641 -0.000000108829 -904.654638407368 -0.000000000727 -904.654638408445 -0.000000001077 -904.654638408518 -0.000000000073 -904.654638408522 -0.000000000005 -904.654638409 8 8.999303399224e+02 -5.733463691137e+03 2.113877098326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751193 -13.998179 -9.945561 -9.940831 -9.921241 -9.916964 -9.916369 -9.907924 -9.901240 -9.900619 -9.897561 -9.897361 -9.897208 -9.896641 -9.896376 -9.896189 -9.894096 -9.893409 -9.893037 -9.892801 -9.891670 -9.889744 -0.920805 -0.840984 -0.802554 -0.761269 -0.732410 -0.697713 -0.683899 -0.663547 -0.657430 -0.650824 -0.642518 -0.633427 -0.586672 -0.568637 -0.532391 -0.530350 -0.528026 -0.527118 -0.516090 -0.471421 -0.458091 -0.447572 -0.437723 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-0.00166 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13238 0.85936 0.94354 0.91202 0.93581 1.14128 1.33629 0.15140 0.37228 0.48840 1.15941 0.83094 0.83225 0.73728 1.21779 0.89268 0.89406 0.44004 0.05445 0.06186 1.17424 0.81372 0.71117 0.78438 0.90965 0.87291 0.87261 0.16870 0.16183 0.17557 1.17427 0.81390 0.71455 0.72561 0.89665 0.87500 0.87167 0.22950 0.14504 0.10779 1.17453 0.81396 0.74323 0.56681 0.76970 0.86504 0.87659 0.02328 0.12639 0.06286 1.17431 0.81413 0.72539 0.63774 0.85221 0.92389 0.87847 0.08861 0.22709 0.18150 1.17437 0.81377 0.75451 0.38558 0.85632 0.87906 0.85652 -0.06193 -0.07122 -0.01103 1.17437 0.81378 0.75167 0.39883 0.88496 0.88753 0.81902 -0.15808 -0.05656 0.06837 1.17437 0.81378 0.75383 0.39645 0.85800 0.89596 0.83880 -0.03701 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0.73428 0.68634 0.92120 0.93708 0.81253 0.20768 0.21938 0.10019 0.50627 0.16967 0.51649 0.24666 0.51851 0.27096 0.50941 0.23056 0.51590 0.25479 0.51796 0.25365 0.51676 0.24130 0.51703 0.24428 0.51683 0.24337 0.51487 0.27263 0.51510 0.30794 0.51669 0.26444 0.51646 0.26218 0.51660 0.26260 0.51642 0.26129 0.51184 0.25471 0.50852 0.31801 0.51500 0.26304 0.50811 0.29895 0.51295 0.26308 0.51291 0.26554 0.50868 0.29607 0.51414 0.25973 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.272778 -0.120756 -0.644773 -0.553979 -0.022397 -0.503343 0.424056 0.416117 0.378841 0.390589 -0.454962 -0.480898 -0.473716 -0.475433 -0.292136 -0.241316 -0.237927 -0.239060 -0.237402 -0.309025 -0.613512 -0.607312 0.324058 0.236855 0.210531 0.260039 0.229314 0.228380 0.241935 0.238686 0.239803 0.212498 0.176958 0.218873 0.221362 0.220805 0.222289 0.233457 0.173471 0.221954 0.192939 0.223975 0.221549 0.195257 0.226134 0.00000 8.81729779e-01 6.34776472e-01 -2.32951505e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2411 1.6134 -0.0592 2.7621 -115.1174 -125.9509 -128.7683 5.6610 6.9735 -0.6558 8.1615 -2.6721 -5.4894 5.6610 6.9735 -0.6558 -47.8604 -13.3956 53.2418 -39.1258 9.5005 0.7205 -12.6997 -5.1008 43.2724 -12.1465 -4340.4025 -2757.2178 -1359.8144 -75.1715 -87.7018 -21.3303 88.8232 -104.2404 83.5033 -1175.5786 -973.9645 -683.9300 46.5621 -47.5649 -2.1370 0 -904.6546384 5.362E-9 4.137E-6 6.0678455,-1.986611,-4.0812345,4.208844,5.184615,-0.4875456 C01 [X(C20H23N1O1)] 0.8817298 0.6347765 -0.0232952 @ 0.000010349 0.000005325 -0.000000892 0.000005039 0.000003204 -0.000003298 0.000001552 -0.000002271 -0.000003837 0.000003068 -0.000005514 -0.000000342 -0.000001851 -0.000001845 0.000002763 0.000003209 -0.000002910 -0.000000706 0.000000640 -0.000001099 0.000001472 -0.000003896 -0.000000939 -0.000002625 0.000002231 -0.000002378 0.000001187 -0.000000735 -0.000002928 0.000000199 0.000002120 0.000001188 0.000001605 -0.000003055 -0.000001779 -0.000003997 0.000005057 -0.000002873 0.000002315 -0.000000881 -0.000006171 -0.000002910 -0.000013107 -0.000005101 -0.000000939 0.000002937 0.000000254 0.000003054 -0.000005501 -0.000003754 -0.000004034 0.000005037 -0.000000978 0.000003455 -0.000002871 -0.000004717 -0.000003797 -0.000000207 0.000010239 0.000014356 -0.000009290 -0.000003375 0.000002578 -0.000008700 0.000009380 -0.000005670 -0.000001112 0.000000777 0.000000799 0.000002719 -0.000005514 -0.000000169 0.000000141 -0.000001074 -0.000001531 0.000004070 -0.000003749 0.000001215 0.000002050 -0.000004904 -0.000000603 0.000001488 0.000003326 0.000001986 -0.000004374 0.000000143 -0.000002849 0.000004928 -0.000004648 0.000001883 -0.000000625 -0.000007447 -0.000002904 0.000003769 0.000002195 0.000002555 0.000001082 0.000003230 -0.000001069 0.000004190 0.000002424 0.000003664 -0.000005761 -0.000003035 -0.000005112 0.000005834 -0.000001606 0.000003503 -0.000004153 -0.000006935 -0.000005354 0.000000489 0.000003611 0.000001988 -0.000000569 0.000005733 0.000000080 -0.000002209 0.000002879 -0.000001261 -0.000000066 0.000007974 -0.000000545 -0.000004095 0.000005252 -0.000000823 -0.000002351 0.000006724 -0.000000112 0.000002728 0.000007817 0.000002584 0.000000683 0.000005868 0.000002138 270.22009999999983 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,11,12,20,15,6,9,10,7,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:45ONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s11;s12;s13s16;s14s17;s2s15;s2;s2;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000202912 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,11,12,20,15,6,9,10,7,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:45ONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s11;s12;s13s16;s14s17;s2s15;s2;s2;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6254.inp" -scrdir="/scratch/" chk=000202912-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 000202912 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000053 0.068298 0.025752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.638547e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.0015910189 266 620 266 79 79 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 45 45 45 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 0 270.22009999999983 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,11,12,20,15,6,9,10,7,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:45ONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s11;s12;s13s16;s14s17;s2s15;s2;s2;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.310888 0.000000 2.547827 3.329576 0.000000 3.620915 5.825471 2.625481 0.000000 1.472011 3.634637 1.580684 2.567065 0.000000 2.439331 5.164289 2.561047 1.573872 1.558052 0.000000 3.026626 4.160598 1.524339 2.457382 2.502324 2.873689 0.000000 3.807120 4.488097 1.527130 2.461510 2.460478 2.897928 2.466970 0.000000 3.585472 5.454703 2.465884 1.526718 2.924432 2.474564 1.421719 2.845641 0.000000 4.256015 5.705539 2.466628 1.529077 2.879703 2.491334 2.849664 1.423188 2.466942 0.000000 3.745054 4.203568 2.616560 3.779626 3.648157 4.166075 1.407293 3.657929 2.450686 4.175935 0.000000 4.900369 4.793448 2.620450 3.785133 3.593915 4.196939 3.659785 1.407971 4.171469 2.454125 4.623408 0.000000 4.627322 6.521794 3.788350 2.622082 4.228445 3.617382 2.456156 4.169787 1.407355 3.655099 2.840736 5.418450 0.000000 5.590793 6.911132 3.788602 2.625208 4.171993 3.640975 4.174071 2.455303 3.653723 1.407116 5.424056 2.841839 4.610734 0.000000 1.466905 2.561926 3.369295 4.965765 2.505503 3.749907 4.118153 4.621910 4.929313 5.348635 4.605747 5.427087 5.989678 6.629608 0.000000 4.755680 5.520421 3.888160 4.338772 4.761049 4.934061 2.441497 4.761440 2.819973 4.970999 1.417199 5.774050 2.455040 6.109721 5.731097 0.000000 6.100233 6.184407 3.892008 4.344210 4.695972 4.967533 4.766344 2.441940 4.967439 2.822977 5.779117 1.418121 6.105439 2.455931 6.698304 6.782706 0.000000 5.128061 6.546618 4.342547 3.890755 4.994665 4.713974 2.824952 4.966898 2.439193 4.762733 2.455072 6.108966 1.417648 5.767951 6.336369 1.414497 6.923973 0.000000 6.389076 7.112212 4.344322 3.895030 4.928341 4.744460 4.971947 2.824203 4.759869 2.440631 6.115299 2.455533 5.765422 1.418376 7.217117 6.927013 1.414293 6.776350 0.000000 2.535479 1.484635 3.650676 5.754309 3.435807 4.831219 4.250004 5.024228 5.374707 6.000078 4.304009 5.654596 6.337296 7.312056 1.542698 5.461916 7.037152 6.372469 7.760122 0.000000 4.166750 1.478766 4.177550 6.625098 4.304526 5.855632 5.307354 5.015234 6.524319 6.285174 5.544642 5.008773 7.713616 7.333189 3.160192 6.908693 6.277703 7.877355 7.327334 2.470438 0.000000 4.456764 1.479691 4.160232 6.696086 4.812652 6.267233 4.642226 5.299410 6.041609 6.559880 4.242849 5.500024 6.920016 7.751097 3.841682 5.420816 6.882389 6.653401 7.887407 2.452201 2.441673 0.000000 2.784905 2.358122 1.103557 3.728979 2.204921 3.515147 2.207312 2.217037 3.430314 3.436329 2.797329 2.812540 4.647586 4.655008 3.129418 4.202483 4.218020 4.952043 4.963715 3.008853 3.228655 3.134241 0.000000 4.483186 6.906636 3.728820 1.103471 3.533249 2.221744 3.418354 3.422649 2.199935 2.202987 4.633820 4.640121 2.791580 2.797154 5.872452 4.941426 4.948145 4.196321 4.202650 6.755022 7.693557 7.780194 4.832345 0.000000 2.110595 3.651099 2.189018 3.276956 1.111561 2.213842 3.453675 2.650654 3.902901 3.204088 4.586347 3.441204 5.255476 4.283917 2.582623 5.785829 4.465588 6.062919 4.815102 3.614617 3.924527 4.990793 2.525913 4.175184 0.000000 2.363161 5.490833 3.243108 2.206872 2.167306 1.103872 3.190934 3.870311 2.687496 3.456480 4.268366 5.215634 3.508407 4.600057 3.757826 4.830040 6.037231 4.515412 5.783016 4.877475 6.313591 6.539376 4.116683 2.586457 2.955078 0.000000 3.123231 5.789784 3.351261 2.209855 2.205686 1.104027 3.903387 3.351399 3.448082 2.794533 5.234533 4.459605 4.549307 3.618462 4.224445 6.021310 5.017165 5.737760 4.668440 5.475128 6.252730 7.014488 4.240426 2.532803 2.350771 1.790922 0.000000 3.935101 3.518566 2.872811 4.631346 3.981025 4.827915 2.174195 4.016199 3.445324 4.827903 1.096471 4.752219 3.937203 6.071234 4.456782 2.186462 6.015302 3.449847 6.579052 3.806047 4.893239 3.283030 2.609926 5.572780 4.773976 4.980973 5.855536 0.000000 5.051901 4.209114 2.877854 4.636843 3.936148 4.858432 4.016413 2.175532 4.822498 3.448830 4.749061 1.096533 6.063576 3.938365 5.307142 6.005968 2.187478 6.569127 3.450397 5.289769 4.281738 4.799489 2.627847 5.578841 3.694357 5.816960 5.179489 4.621335 0.000000 5.344405 7.512508 4.643349 2.885471 4.893642 3.967371 3.451415 4.821751 2.177570 4.012527 3.937438 6.063032 1.096705 4.735656 6.769953 3.449641 6.564705 2.186314 5.996416 7.267299 8.654700 7.983360 5.588353 2.612148 5.870556 3.785213 4.733731 5.033905 6.824427 0.000000 6.194978 7.851904 4.643732 2.888624 4.843752 3.987381 4.826859 3.451107 4.013386 2.177200 6.070016 3.938472 4.738490 1.096633 7.339836 6.571747 3.449768 6.002179 2.186132 8.129286 8.316868 8.712797 5.594652 2.618495 5.018821 4.811859 3.846549 6.832963 5.034998 4.606032 0.000000 2.045214 3.454423 4.355321 5.625408 3.318784 4.284918 4.927881 5.611532 5.596225 6.196828 5.342591 6.483108 6.526880 7.474502 1.106505 6.316029 7.719324 6.847926 8.153509 2.155014 3.975772 4.605100 4.200573 6.422191 3.422913 4.044168 4.681775 5.237467 6.402868 7.233037 8.095449 0.000000 2.124146 2.746988 3.549351 5.161082 2.607058 3.894456 4.621532 4.525342 5.394077 5.302425 5.293107 5.133767 6.592759 6.454045 1.111033 6.516110 6.320568 7.082031 6.897029 2.205344 2.819079 4.192701 3.277584 6.064963 2.194523 4.131983 4.119714 5.134000 4.976793 7.329520 7.203143 1.792690 0.000000 5.545877 5.926530 4.791042 5.434312 5.699833 5.978694 3.435171 5.713830 3.916135 6.020545 2.182378 6.621922 3.446392 7.136793 6.366745 1.096181 7.654976 2.177908 7.881354 5.879790 7.356657 5.566533 4.928205 6.025880 6.701558 5.823038 7.074425 2.518890 6.736433 4.352945 7.614907 6.899331 7.213016 0.000000 6.998477 6.695497 4.795114 5.439659 5.632883 6.013795 5.718535 3.435528 6.016115 3.919052 6.626848 2.182766 7.131045 3.447465 7.453230 7.653894 1.096093 7.876668 2.178159 7.690825 6.614803 7.309236 4.945014 6.032597 5.295207 7.091028 6.019188 6.746486 2.519437 7.606187 4.353116 8.496682 6.994035 8.461056 0.000000 6.104984 7.553208 5.438081 4.795459 6.043055 5.654906 3.921020 6.015050 3.433164 5.713969 3.446786 7.133715 2.182131 6.613273 7.312086 2.178776 7.875136 1.096088 7.645181 7.324845 8.915174 7.572447 6.036155 4.924142 7.121635 5.356817 6.643361 4.353872 7.610093 2.517378 6.730072 7.745781 8.102462 2.505246 8.815080 0.000000 7.440876 8.165876 5.439791 4.799253 5.974040 5.685601 6.020588 3.920232 5.711036 3.434135 7.141268 3.447163 6.610666 2.182651 8.266608 7.879467 2.178285 7.645815 1.096051 8.837261 8.309653 8.928525 6.048196 4.930168 5.812344 6.705032 5.499576 7.621783 4.354346 6.723695 2.516685 9.186874 7.900073 8.821517 2.505335 8.448836 0.000000 2.610743 2.111857 3.684726 5.631172 3.637020 4.862812 3.868658 5.178172 4.988660 6.056428 3.646628 5.957861 5.756605 7.428789 2.144099 4.643351 7.354842 5.607253 7.993355 1.105707 3.401162 2.556558 3.161124 6.596455 4.116380 4.753162 5.669978 3.155669 5.673544 6.715646 8.192105 2.571912 3.073187 4.962869 8.076282 6.490595 9.087582 0.000000 3.421091 2.155698 4.760793 6.818693 4.436707 5.795975 5.358419 6.098369 6.461891 7.081338 5.327724 6.652946 7.379347 8.375521 2.168517 6.413420 8.022888 7.356305 8.789402 1.123647 2.691932 2.845935 4.082829 7.793816 4.494318 5.766008 6.360224 4.757813 6.210727 8.295443 9.190544 2.322297 2.670065 6.728862 8.618725 8.262487 9.854331 1.792615 0.000000 3.836194 2.134126 4.044116 6.254466 3.852282 5.339687 5.339523 4.745408 6.398071 5.905532 5.835861 4.777123 7.672146 6.895264 2.837439 7.215035 5.960714 8.025713 6.916590 2.731463 1.103381 3.403302 3.296765 7.273084 3.242286 5.849658 5.568952 5.364707 4.195557 8.528578 7.836477 3.640634 2.144251 7.795057 6.337502 9.090489 7.871888 3.768850 3.011422 0.000000 4.859917 2.173917 5.215354 7.629877 5.224600 6.763192 6.258746 6.122145 7.488123 7.369918 6.376682 6.122528 8.626582 8.434466 3.634653 7.685945 7.374150 8.711230 8.433931 2.798040 1.120018 2.780156 4.269725 8.686913 4.845126 7.119645 7.142140 5.651113 5.367891 9.578531 9.404927 4.208199 3.341137 8.039889 7.668182 9.716396 9.406161 3.735794 2.545798 1.798317 0.000000 4.937084 2.121400 4.388153 6.902257 4.808002 6.332888 5.558675 4.973363 6.805770 6.335019 5.779190 4.674022 8.011945 7.254074 4.119903 7.163624 5.862385 8.164193 7.048807 3.418697 1.104505 2.659720 3.382167 7.982805 4.388744 6.921510 6.715696 5.080360 3.780078 8.965803 8.295793 5.015557 3.727765 7.592105 6.042060 9.208416 7.977481 4.219470 3.724208 1.782064 1.800365 0.000000 5.178503 2.124652 4.367828 6.964436 5.257910 6.705684 4.933148 5.250883 6.346742 6.598500 4.562099 5.185110 7.258073 7.664751 4.655332 5.762101 6.491931 7.005112 7.615799 3.407400 2.666949 1.104933 3.290252 8.059915 5.347436 7.121272 7.415995 3.580500 4.346053 8.324465 8.681306 5.520712 4.835552 5.900273 6.780319 7.932008 8.605714 3.585277 3.838721 3.660424 3.107194 2.405313 0.000000 5.138671 2.179055 5.202850 7.700329 5.690761 7.157708 5.657867 6.378088 7.037410 7.627463 5.180655 6.564037 7.864359 8.832298 4.296778 6.258360 7.937744 7.523350 8.965889 2.788974 2.783177 1.119242 4.194493 8.773951 5.818619 7.343662 7.878418 4.200076 5.822733 8.925860 9.788225 4.864442 4.657378 6.286675 8.323030 8.390290 10.002880 2.921860 2.731431 3.810822 2.655613 3.097679 1.798317 0.000000 4.347218 2.124251 4.004432 6.374235 4.770468 6.083801 4.115390 5.250524 5.503408 6.397575 3.444681 5.638877 6.210034 7.644419 4.023258 4.485407 7.027090 5.780494 7.914243 2.682698 3.397236 1.104521 3.127608 7.420994 5.186736 6.249417 6.955907 2.424253 5.079776 7.292761 8.546307 4.736981 4.602754 4.530022 7.551610 6.638318 8.972532 2.313043 3.229623 4.236136 3.800495 3.654861 1.789632 1.798309 0.000000 C20H23NO 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 0 270.22009999999983 AuxInfo=1/0/N:21,22,18,19,16,17,13,14,11,12,20,15,6,9,10,7,8,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:45ONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s11;s12;s13s16;s14s17;s2s15;s2;s2;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3546405 0.2454889 0.1910400 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= 15931 NPrTT= 80731 LenC2= 14467 LenP2D= 46175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.17D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -904.344260130521 -904.456868998097 -0.112608867576 -904.642806420777 -0.185937422679 -904.645280368370 -0.002473947593 -904.654316962226 -0.009036593855 -904.654641851874 -0.000324889649 -904.654697790560 -0.000055938685 -904.654703918791 -0.000006128232 -904.654791228083 -0.000087309291 -904.654797148858 -0.000005920775 -904.654796107974 0.000001040883 -904.654797350351 -0.000001242377 -904.654797361086 -0.000000010735 -904.654797361610 -0.000000000524 -904.654797361782 -0.000000000172 -904.654797361807 -0.000000000025 -904.654797361819 -0.000000000012 -904.654797362 17 8.999295690586e+02 -5.733462609828e+03 2.113876652389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 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= 820000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 3.73D+02 8.49D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 9.30D+01 1.65D+00. 135 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 3.49D-01 4.93D-02. 135 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 8.17D-05 7.85D-04. 77 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.96D-08 1.22D-05. 5 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.57D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.53D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 625 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.653 7.744 237.676 -16.149 4.238 173.602 412.865 4.600 419.827 -60.559 18.414 312.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8150.400S Tue Nov 7 06:10:50 2017 -18.75120 -13.99819 -9.94556 -9.94084 -9.92125 -9.91696 -9.91637 -9.90793 -9.90126 -9.90064 -9.89756 -9.89737 -9.89721 -9.89664 -9.89638 -9.89621 -9.89410 -9.89341 -9.89304 -9.89280 -9.89168 -9.88974 -0.92081 -0.84099 -0.80257 -0.76128 -0.73242 -0.69771 -0.68390 -0.66355 -0.65743 -0.65082 -0.64252 -0.63343 -0.58668 -0.56864 -0.53239 -0.53035 -0.52803 -0.52712 -0.51609 -0.47142 -0.45810 -0.44759 -0.43773 -0.43408 -0.41965 -0.41517 -0.40519 -0.39716 -0.38744 -0.38366 -0.38138 -0.37989 -0.36740 -0.36156 -0.35252 -0.34983 -0.34681 -0.34508 -0.33077 -0.32851 -0.32767 -0.32235 -0.31448 -0.30781 -0.30539 -0.30002 -0.29310 -0.28774 -0.27060 -0.26678 -0.24845 -0.21866 -0.21329 -0.20974 -0.19658 -0.19210 -0.16868 -0.03308 -0.03162 -0.01800 -0.01376 0.06186 0.06362 0.08189 0.08567 0.09112 0.09863 0.10507 0.11085 0.11326 0.11562 0.11837 0.12075 0.12597 0.13010 0.13458 0.13778 0.14053 0.14535 0.14937 0.15128 0.15468 0.16165 0.16377 0.18218 0.18314 0.18646 0.19000 0.19400 0.19770 0.19832 0.20282 0.20504 0.20623 0.21423 0.21801 0.22862 0.23178 0.24265 0.24903 0.25255 0.26478 0.27114 0.27313 0.27831 0.28736 0.28876 0.29339 0.29900 0.30974 0.31419 0.31962 0.32138 0.32422 0.33306 0.33902 0.34293 0.34546 0.34990 0.35113 0.35789 0.36188 0.36722 0.37225 0.37501 0.37690 0.37817 0.38024 0.38799 0.39035 0.39734 0.40612 0.40988 0.42082 0.42245 0.42933 0.43600 0.43710 0.45073 0.46144 0.46705 0.47271 0.48316 0.48670 0.49250 0.50215 0.50911 0.51775 0.53905 0.54282 0.55208 0.55623 0.57915 0.58495 0.59123 0.60306 0.61527 0.62733 0.63794 0.64641 0.65017 0.67249 0.68425 0.68678 0.69583 0.69701 0.72226 0.73804 0.74849 0.75315 0.76728 0.77882 0.78970 0.83143 0.86918 0.87552 0.87666 0.91122 0.92426 0.92782 0.93258 0.94189 0.94695 0.95249 0.96732 0.97978 0.99642 0.99865 1.01335 1.02431 1.03833 1.04945 1.05900 1.07603 1.07704 1.09425 1.10057 1.12476 1.13412 1.14281 1.14857 1.15401 1.17253 1.18392 1.19232 1.19594 1.23039 1.25542 1.26726 1.27218 1.28757 1.31216 1.32910 1.36488 1.37545 1.40815 1.47053 1.49800 1.51182 1.55510 1.69953 1.82463 22.29229 22.41997 22.48597 22.51591 22.55090 22.58122 22.58358 22.59045 22.59391 22.60584 22.63880 22.67114 22.68860 22.71195 22.71924 22.72351 22.72474 22.79977 22.81965 22.83140 31.51972 41.57709 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.272736 -0.120690 -0.645195 -0.554362 -0.022219 -0.503219 0.424074 0.416555 0.379063 0.390768 -0.455120 -0.481086 -0.473646 -0.475584 -0.292194 -0.241273 -0.237943 -0.239100 -0.237382 -0.309212 -0.613474 -0.607274 0.324059 0.236909 0.210475 0.260024 0.229299 0.228465 0.241979 0.238672 0.239820 0.212539 0.176958 0.218844 0.221370 0.220832 0.222283 0.233529 0.173480 0.221945 0.192908 0.223967 0.221539 0.195215 0.226139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.272736 -0.120690 -0.321137 -0.317453 0.188256 -0.013895 0.424074 0.416555 0.379063 0.390768 -0.226655 -0.239108 -0.234974 -0.235765 0.097303 -0.022429 -0.016573 -0.018268 -0.015099 0.097797 0.025346 0.035620 0.00000 9.14224139e-01 -5.87214886e-01 3.15188794e-02 2.34653443e+02 7.74431492e+00 2.37675649e+02 -1.61485533e+01 4.23786677e+00 1.73602115e+02 -9.1077 -0.0002 0.0005 0.0006 7.9172 11.9273 19.1332 40.1763 52.1990 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0609 40.1243 52.1607 62.5574 66.8355 94.0771 132.3031 139.4087 161.5111 198.2651 220.7848 226.4899 264.0210 292.8150 302.4912 319.3183 347.4891 361.1771 369.3859 374.9892 408.9092 424.2414 431.4142 454.3686 499.0792 506.6436 512.3122 559.8179 578.2912 601.5428 628.5391 644.1687 713.1399 736.5565 751.6141 755.6024 760.0498 768.3372 787.0771 806.4303 816.9889 840.8956 847.9298 874.1336 885.2586 901.7627 934.7559 940.2062 941.7790 946.3358 960.3316 980.6275 982.1223 1001.7916 1021.1536 1023.5715 1030.8811 1034.0896 1050.2831 1060.2102 1079.2464 1089.3608 1092.9695 1112.4351 1134.9622 1150.0310 1163.5094 1168.9196 1169.5142 1171.4396 1179.8341 1188.9185 1202.8642 1211.3077 1221.0101 1229.1569 1245.6932 1264.1428 1273.9104 1282.6811 1296.5401 1306.5923 1319.6103 1344.2335 1346.4888 1363.3799 1371.2587 1393.7698 1399.6768 1417.0367 1434.2262 1442.5281 1447.1233 1451.5426 1454.3422 1457.9441 1462.4141 1463.9881 1471.9014 1476.6748 1481.0695 1485.6068 1593.0844 1598.2870 1612.4359 1621.0325 2824.3205 2854.2891 2869.8557 2951.1984 2956.0164 3014.0192 3020.4958 3029.4339 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