Gaussian 09 GINC-KIMIK2064 CBGUSER 000189607 EM64L-G09RevD.01 24-Oct-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 306.2075999999998 0 1 AuxInfo=1/0/N:22,23,24,21,19,20,11,12,8,13,9,6,18,14,7,10,15,16,17,5,4,1,2,3/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s5s11;s8;s10s13;s1s9;s2s10;s3s15s16;s4s14;s13;s18;s19s20;s1;s2;s3;s6;s8;s8;s11;s11;s5;s12;s12;s19;s20;s21;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28469.inp" -scrdir="/scratch/" chk=000189607.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189607 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 15 22 16 23 17 24 18 36 6 12 30 7 8 25 9 10 13 26 27 11 15 14 16 12 28 29 31 32 14 19 18 17 17 20 21 33 21 34 35 37 38 39 40 41 42 43 44 45 1.3733 1.4507 1.3882 1.4565 1.3929 1.4583 1.3705 0.9879 1.4926 1.49 1.0276 1.5236 1.5461 1.1265 1.3925 1.4184 1.5025 1.1094 1.1102 1.5017 1.4228 1.4683 1.404 1.5378 1.1109 1.1118 1.1107 1.1126 1.4135 1.4004 1.4124 1.403 1.4179 1.4062 1.3978 1.0868 1.3938 1.0839 1.09 1.0955 1.0929 1.0963 1.0931 1.096 1.0942 1.0934 1.0923 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 17 18 6 6 12 5 5 5 7 7 8 6 6 9 6 6 6 13 13 26 7 7 11 7 7 14 9 9 9 12 12 28 5 5 5 11 11 31 8 8 14 10 10 13 1 1 9 2 2 10 3 3 15 4 4 14 13 13 21 18 18 21 19 19 20 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 36 12 30 30 7 8 25 8 25 25 9 10 10 13 26 27 26 27 27 11 15 15 14 16 16 12 28 29 28 29 29 11 31 32 31 32 32 14 19 19 13 18 18 9 17 17 10 17 17 15 16 16 14 20 20 21 33 33 21 34 34 20 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.5104 113.9758 112.9683 112.0791 110.5284 110.0395 109.2427 113.9691 109.2867 106.9812 109.5342 107.8903 109.0505 120.4879 117.6496 121.8467 109.7176 109.3062 110.8837 111.5782 109.5152 105.7901 122.5267 119.1017 118.3671 118.4167 118.069 123.4527 112.7149 108.7346 109.4988 110.6467 110.0962 104.8426 112.9732 108.0654 108.4036 110.5584 110.2129 106.3771 118.4274 120.5816 120.977 119.0417 123.9473 116.997 112.3466 127.5086 120.1194 118.2356 120.7909 120.9015 119.5508 120.7936 119.5629 117.0294 120.7208 122.181 120.1372 120.0224 119.8387 118.7639 120.5697 120.6619 120.4916 119.7987 119.6987 101.6523 109.7632 110.4047 111.9394 111.949 110.7842 109.0651 110.9714 101.9154 111.3898 111.3866 111.7178 102.2264 109.6978 110.0284 111.8946 111.7093 110.9482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 15 15 15 23 23 16 16 16 24 24 17 17 17 36 36 12 12 12 30 30 30 6 6 6 30 30 30 5 5 8 8 25 25 5 5 5 7 7 7 25 25 25 6 6 10 10 6 6 9 9 6 6 26 26 27 27 7 7 7 15 15 15 7 7 11 11 7 7 16 16 7 7 14 14 9 9 9 28 28 28 29 29 29 8 8 19 19 8 8 14 14 10 10 13 13 1 1 9 9 2 2 10 10 4 4 14 14 13 13 33 33 18 18 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 15 15 22 22 22 16 16 23 23 23 17 17 24 24 24 18 18 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 19 19 19 19 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 9 17 37 38 39 10 17 40 41 42 15 16 43 44 45 14 20 7 8 25 7 8 25 11 31 32 11 31 32 9 10 9 10 9 10 13 26 27 13 26 27 13 26 27 11 15 11 15 14 16 14 16 14 19 14 19 14 19 12 28 29 12 28 29 1 17 1 17 13 18 13 18 2 17 2 17 5 31 32 5 31 32 5 31 32 10 18 10 18 21 33 21 33 4 20 4 20 3 16 3 16 3 15 3 15 21 34 21 34 20 35 20 35 19 35 19 35 179.3811 1.2334 -174.2408 67.1091 -55.2998 -122.2955 60.7633 66.5003 -56.5733 -175.6441 -116.6957 66.8202 -176.9837 64.1448 -58.1784 171.776 -11.1752 47.6261 170.5317 -71.5356 -73.1163 49.7894 167.7221 -60.5204 176.8323 61.9287 60.6956 -61.9517 -176.8553 -17.7602 160.8171 -140.5308 38.0465 100.8843 -80.5384 177.9727 55.3225 -60.9257 -56.5178 -179.168 64.5838 61.3451 -61.3051 -177.5533 -1.032 178.1791 -179.5485 -0.3373 4.0453 -173.1986 -177.398 5.3581 35.3976 -143.2545 156.691 -21.9611 -86.5253 94.8226 -10.4884 112.5782 -133.4024 170.2949 -66.6385 47.3809 179.1925 -2.5063 -1.5634 176.7379 -28.8206 149.7701 148.2644 -33.1449 175.4155 -7.6468 -1.6791 175.2586 41.2437 162.4899 -80.1885 -80.75 40.4962 157.8178 163.8233 -74.9304 42.3911 7.1038 -171.5842 -174.2497 7.0623 176.3017 -3.222 -2.3157 178.1606 -9.2312 173.7664 169.386 -7.6164 1.7304 178.2582 -176.2888 0.239 -1.6911 -178.1748 -178.5503 4.966 -173.6025 5.6364 3.2914 -177.4698 -2.3003 178.9132 177.2243 -1.5622 1.8261 -179.3863 -177.4121 1.3756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 270 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= 17391 NPrTT= 88977 LenC2= 15468 LenP2D= 49014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.66D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00448 0.00635 0.00683 0.00900 0.00940 0.01002 0.01097 0.01260 0.01344 0.01467 0.01594 0.01814 0.01856 0.01912 0.01956 0.01999 0.02060 0.02063 0.02072 0.02096 0.02109 0.02140 0.02194 0.02656 0.02745 0.03138 0.03276 0.03871 0.04282 0.04332 0.05226 0.05351 0.05525 0.05830 0.05991 0.06550 0.08025 0.08875 0.09344 0.09421 0.09431 0.09879 0.10071 0.10082 0.10132 0.10626 0.10642 0.10672 0.12226 0.15371 0.15683 0.15879 0.15978 0.15986 0.15991 0.16007 0.16018 0.16064 0.16114 0.16115 0.16338 0.16530 0.16869 0.17305 0.19628 0.21262 0.21542 0.22817 0.23639 0.23870 0.24424 0.24661 0.24791 0.24970 0.25047 0.25399 0.26335 0.26864 0.27261 0.28390 0.28818 0.30588 0.30629 0.31014 0.31906 0.32242 0.32337 0.32417 0.32506 0.32540 0.32629 0.32669 0.33380 0.33939 0.34002 0.34162 0.34206 0.34353 0.34378 0.34426 0.34490 0.34564 0.34874 0.35174 0.35458 0.36268 0.36917 0.37029 0.38280 0.38634 0.39764 0.40937 0.41921 0.42273 0.42733 0.43168 0.44138 0.45008 0.45175 0.45984 0.46373 0.47180 0.48512 0.49549 0.49873 0.50126 0.54310 0.64541 RFO step: Lambda=-4.12073611D-08. 1 2 0.00061543 0.00000055 0.00000028 0.00000002 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 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 2.65260 2.78308 2.68216 2.80084 2.68028 2.80121 2.64994 1.86917 2.80007 2.80736 1.95234 2.90881 2.92340 2.09961 2.66750 2.70232 2.87127 2.08651 2.10161 2.88056 2.69750 2.80601 2.67913 2.92722 2.09655 2.09158 2.08847 2.09209 2.70093 2.66799 2.69222 2.68537 2.69081 2.67666 2.67060 2.07021 2.66439 2.07528 2.07000 2.08198 2.09199 2.07999 2.09146 2.08905 2.08124 2.08114 2.09357 2.08506 2.10571 1.96309 2.00177 1.92915 1.93756 1.92403 1.93084 1.98429 1.92991 1.87134 1.89179 1.90244 1.88134 2.10453 2.05254 2.12448 1.91272 1.91000 1.89290 1.93373 1.93581 1.87786 2.12555 2.08123 2.07640 2.06526 2.05502 2.15959 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0.00003 0.00005 0.00008 0.00008 0.00008 0.00011 0.00011 0.00003 0.00006 0.00006 0.00017 0.00022 0.00012 0.00017 -0.00006 -0.00013 -0.00001 -0.00008 -0.00008 -0.00004 -0.00007 -0.00003 -0.00007 -0.00004 -0.00023 -0.00032 -0.00034 -0.00028 -0.00037 -0.00039 0.00019 -0.00010 0.00024 -0.00005 0.00005 0.00006 0.00012 0.00012 0.00000 -0.00009 -0.00007 -0.00016 0.00012 0.00010 0.00010 0.00019 0.00017 0.00017 0.00019 0.00017 0.00017 0.00003 0.00002 -0.00001 -0.00001 -0.00010 -0.00003 -0.00006 0.00000 -0.00005 0.00009 -0.00005 0.00009 -0.00022 -0.00037 0.00009 -0.00006 -0.00009 0.00007 0.00000 0.00016 0.00006 0.00001 -0.00008 -0.00013 0.00007 0.00011 0.00001 0.00004 0.00000 -0.00003 0.00005 0.00002 0.00009 0.00013 0.00007 0.00012 -0.00012 0.00007 -0.00005 -0.00002 -0.00007 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00008 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00005 -0.00004 0.00004 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00007 -0.00004 0.00011 0.00005 0.00006 0.00007 0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00004 -0.00006 -0.00003 0.00005 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00005 0.00002 -0.00004 0.00002 -0.00008 0.00008 0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00009 0.00003 -0.00002 0.00002 0.00000 0.00012 -0.00015 0.00001 -0.00006 0.00001 0.00005 -0.00005 0.00007 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00006 -0.00008 0.00002 -0.00005 0.00002 0.00003 0.00002 -0.00005 -0.00005 -0.00004 0.00003 0.00009 -0.00002 -0.00005 -0.00007 -0.00001 0.00005 0.00010 0.00000 -0.00007 -0.00001 0.00001 0.00001 0.00006 0.00155 0.00188 -0.00053 -0.00047 -0.00051 0.00027 0.00033 -0.00038 -0.00031 -0.00037 -0.00028 -0.00018 0.00053 0.00055 0.00053 -0.00028 -0.00042 -0.00005 -0.00002 0.00000 -0.00021 -0.00018 -0.00016 0.00001 0.00003 0.00003 0.00018 0.00020 0.00019 -0.00003 0.00004 -0.00008 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00002 0.00006 0.00008 0.00007 -0.00002 0.00000 -0.00001 0.00022 0.00024 0.00015 0.00018 -0.00001 -0.00013 0.00005 -0.00006 0.00001 0.00009 0.00003 0.00011 0.00006 0.00014 -0.00028 -0.00039 -0.00041 -0.00030 -0.00042 -0.00043 0.00018 -0.00013 0.00021 -0.00011 0.00006 -0.00001 0.00017 0.00011 -0.00004 -0.00010 -0.00016 -0.00022 0.00014 0.00014 0.00014 0.00023 0.00023 0.00023 0.00024 0.00023 0.00023 -0.00004 0.00002 -0.00012 -0.00006 -0.00011 -0.00006 -0.00003 0.00002 0.00005 0.00019 -0.00001 0.00013 -0.00027 -0.00037 0.00007 -0.00002 -0.00002 0.00009 0.00004 0.00015 0.00004 -0.00002 -0.00010 -0.00016 0.00006 0.00013 0.00001 0.00008 0.00000 -0.00007 0.00007 0.00000 2.65269 2.78321 2.68224 2.80096 2.68016 2.80128 2.64989 1.86915 2.80000 2.80732 1.95234 2.90886 2.92339 2.09960 2.66757 2.70235 2.87129 2.08650 2.10161 2.88057 2.69751 2.80598 2.67911 2.92721 2.09657 2.09156 2.08847 2.09209 2.70095 2.66799 2.69220 2.68542 2.69077 2.67670 2.67062 2.07022 2.66439 2.07530 2.07000 2.08199 2.09202 2.07998 2.09147 2.08905 2.08124 2.08113 2.09359 2.08506 2.10564 1.96305 2.00188 1.92919 1.93763 1.92410 1.93089 1.98432 1.92994 1.87135 1.89178 1.90238 1.88134 2.10449 2.05258 2.12448 1.91271 1.91004 1.89284 1.93370 1.93586 1.87788 2.12553 2.08121 2.07644 2.06525 2.05500 2.15964 1.95492 1.90479 1.90956 1.91871 1.93687 1.83499 1.96888 1.90479 1.86958 1.92754 1.91926 1.87036 2.05158 2.12192 2.10848 2.06522 2.16105 2.05436 1.99747 2.19206 2.09136 2.10188 2.06708 2.11263 2.09207 2.09700 2.08927 2.05880 2.11055 2.11114 2.09753 2.08629 2.09931 2.09339 2.09127 2.09797 2.09089 2.10091 2.09054 1.82280 1.93585 1.94061 1.91514 1.93706 1.91110 1.92215 1.93414 1.84053 1.92334 1.91637 1.92579 1.84145 1.92115 1.92518 1.92002 1.93253 1.92214 -2.72941 0.48569 2.90886 0.84697 -1.28405 -1.82507 1.25650 1.08925 -1.04347 -3.12742 -2.13757 1.10989 -3.06186 1.15050 -0.97408 3.02624 -0.19347 0.83259 2.96525 -1.27130 -1.31343 0.81923 2.86586 -1.09555 3.03814 1.01873 1.04655 -1.10295 -3.12236 -0.26316 2.81815 -2.41679 0.66453 1.82318 -1.37869 3.06146 0.93776 -1.10615 -1.03570 3.12379 1.07988 1.02099 -1.10271 3.13656 -0.07381 3.07219 3.13058 -0.00661 0.10691 -2.95077 -3.09569 0.12981 0.67622 -2.41308 2.78565 -0.30365 -1.41319 1.78070 -0.15843 1.97038 -2.31371 2.97877 -1.17561 0.82349 3.12797 -0.08252 -0.00935 3.06335 -0.53166 2.53112 2.52062 -0.69979 2.91293 -0.16706 -0.13983 3.06336 0.73570 2.87249 -1.35008 -1.38512 0.75166 2.81228 2.87555 -1.27085 0.78977 0.10754 -2.96010 -3.08592 0.12962 3.06594 -0.06476 -0.02167 3.13082 -0.15453 3.06521 2.90870 -0.15474 0.07401 3.11020 -2.99044 0.04576 0.03683 -2.99906 3.11802 0.08213 -2.98931 0.11664 0.07181 -3.10542 -0.06547 3.12039 3.06515 -0.03218 0.04071 3.13831 -3.06510 0.03249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.004690 0.000615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.670732e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 15 22 16 23 17 24 18 36 6 12 30 7 8 25 9 10 13 26 27 11 15 14 16 12 28 29 31 32 14 19 18 17 17 20 21 33 21 34 35 37 38 39 40 41 42 43 44 45 1.4037 1.4727 1.4193 1.4821 1.4183 1.4823 1.4023 0.9891 1.4817 1.4856 1.0331 1.5393 1.547 1.1111 1.4116 1.43 1.5194 1.1041 1.1121 1.5243 1.4275 1.4849 1.4177 1.549 1.1094 1.1068 1.1052 1.1071 1.4293 1.4118 1.4247 1.421 1.4239 1.4164 1.4132 1.0955 1.4099 1.0982 1.0954 1.1017 1.107 1.1007 1.1068 1.1055 1.1013 1.1013 1.1079 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 17 18 6 6 12 5 5 5 7 7 8 6 6 9 6 6 6 13 13 26 7 7 11 7 7 14 9 9 9 12 12 28 5 5 5 11 11 31 8 8 14 10 10 13 1 1 9 2 2 10 3 3 15 4 4 14 13 13 21 18 18 21 19 19 20 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 36 12 30 30 7 8 25 8 25 25 9 10 10 13 26 27 26 27 27 11 15 15 14 16 16 12 28 29 28 29 29 11 31 32 31 32 32 14 19 19 13 18 18 9 17 17 10 17 17 15 16 16 14 20 20 21 33 33 21 34 34 20 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 120.6482 112.4767 114.693 110.5319 111.0143 110.2391 110.629 113.6916 110.5754 107.2198 108.3918 109.0018 107.7928 120.581 117.6018 121.7237 109.5909 109.4349 108.4553 110.7943 110.914 107.5935 121.7848 119.2455 118.9692 118.3309 117.7441 123.7354 112.0077 109.1387 109.4088 109.9385 110.9697 105.1374 112.8112 109.1349 107.1181 110.4405 109.9641 107.1645 117.5438 121.5824 120.8051 118.3291 123.8179 117.7062 114.4397 125.6039 119.8255 120.4325 118.4339 121.042 119.8698 120.1454 119.7079 117.9601 120.925 120.9609 120.1795 119.5379 120.2797 119.9388 119.826 120.2036 119.8024 120.3721 119.7773 104.4378 110.9189 111.1913 109.7317 110.9838 109.4929 110.1322 110.8211 105.4584 110.1999 109.7974 110.3337 105.5072 110.0779 110.3052 110.0081 110.7252 110.1275 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 15 15 15 23 23 16 16 16 24 24 17 17 17 36 36 12 12 12 30 30 30 6 6 6 30 30 30 5 5 8 8 25 25 5 5 5 7 7 7 25 25 25 6 6 10 10 6 6 9 9 6 6 26 26 27 27 7 7 7 15 15 15 7 7 11 11 7 7 16 16 7 7 14 14 9 9 9 28 28 28 29 29 29 8 8 19 19 8 8 14 14 10 10 13 13 1 1 9 9 2 2 10 10 4 4 14 14 13 13 33 33 18 18 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 15 15 22 22 22 16 16 23 23 23 17 17 24 24 24 18 18 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 19 19 19 19 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 9 17 37 38 39 10 17 40 41 42 15 16 43 44 45 14 20 7 8 25 7 8 25 11 31 32 11 31 32 9 10 9 10 9 10 13 26 27 13 26 27 13 26 27 11 15 11 15 14 16 14 16 14 19 14 19 14 19 12 28 29 12 28 29 1 17 1 17 13 18 13 18 2 17 2 17 5 31 32 5 31 32 5 31 32 10 18 10 18 21 33 21 33 4 20 4 20 3 16 3 16 3 15 3 15 21 34 21 34 20 35 20 35 19 35 19 -156.4726 27.7205 166.6956 48.5549 -73.5411 -104.5844 71.9732 62.4312 -59.7683 -179.167 -122.4577 63.6023 -175.4618 65.8874 -55.8412 173.4067 -11.0612 47.7068 169.8979 -72.8403 -75.2421 46.949 164.2109 -62.7712 174.0706 58.3671 59.9525 -63.2057 -178.9092 -15.0766 161.4662 -138.4671 38.0758 104.4627 -78.9944 175.4083 53.7282 -63.3789 -59.3443 178.9756 61.8685 58.4998 -63.1802 179.7127 -4.2417 176.0093 179.3603 -0.3887 6.1264 -169.0596 -177.3727 7.4413 38.7439 -138.2642 159.604 -17.404 -80.9735 102.0184 -9.0615 112.9168 -132.5427 170.6882 -67.3335 47.207 179.2087 -4.7206 -0.5474 175.5233 -30.4652 145.0227 144.4107 -40.1013 166.9009 -9.5659 -8.003 175.5302 42.1446 164.5737 -77.3615 -79.375 43.0541 161.1189 164.7432 -72.8277 45.2371 6.1641 -169.6023 -176.8034 7.4302 175.6716 -3.7072 -1.2397 179.3815 -8.8572 175.6125 166.6569 -8.8735 4.2558 178.2225 -171.3435 2.6231 2.1111 -171.8387 178.6469 4.697 -171.2774 6.6841 4.1202 -177.9183 -3.7545 178.7777 175.6197 -1.8482 2.3324 179.8155 -175.6213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 AuxInfo=1/0/N:22,23,24,21,19,20,11,12,8,13,9,6,18,14,7,10,15,16,17,5,4,1,2,3/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s5s11;s8;s10s13;s1s9;s2s10;s3s15s16;s4s14;s13;s18;s19s20;s1;s2;s3;s6;s8;s8;s11;s11;s5;s12;s12;s19;s20;s21;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.924329 0.000000 2.928968 2.841856 0.000000 6.342577 2.336500 4.761702 0.000000 4.957233 6.135354 6.469335 6.357254 0.000000 4.853214 4.907226 5.718328 4.896987 1.492594 0.000000 3.613935 3.681877 4.196814 4.148901 2.529245 1.523646 0.000000 5.975933 4.965227 6.353164 4.860595 2.478454 1.546106 2.507448 0.000000 2.322957 4.204180 3.717678 5.086867 2.868570 2.532515 1.392544 3.716122 0.000000 4.198426 2.396328 3.728135 2.861934 3.801263 2.517732 1.418357 2.846390 2.456675 0.000000 2.659119 5.703717 4.924669 6.488768 2.524571 2.973465 2.538291 4.311095 1.501659 3.846866 0.000000 4.176835 6.485142 6.226709 6.838143 1.489981 2.451046 2.864448 3.804378 2.530459 4.277458 1.537799 0.000000 6.417815 4.170773 6.142801 3.642074 3.801390 2.493104 2.896200 1.502528 4.275387 2.483756 5.228632 4.940164 0.000000 5.661486 2.870375 4.971890 2.373284 4.280710 2.826312 2.479897 2.505520 3.775231 1.468332 5.016082 5.089438 1.413497 0.000000 1.373331 3.711804 2.415856 5.052938 4.277016 3.833775 2.427074 4.838796 1.422773 2.833186 2.511865 3.842067 5.120443 4.299825 0.000000 3.745738 1.388194 2.443938 2.875013 4.914069 3.799847 2.420103 4.165217 2.816581 1.403983 4.316689 5.140427 3.733289 2.529818 2.437649 0.000000 2.490188 2.439841 1.392884 4.097860 5.123184 4.326940 2.804612 5.020177 2.448724 2.454878 3.806319 4.975859 4.907589 3.821632 1.403050 1.417925 0.000000 6.596556 2.843139 5.390181 1.370467 5.632047 4.149854 3.748547 3.780536 4.944863 2.543075 6.259388 6.376468 2.409461 1.412430 5.235238 3.103822 4.478633 0.000000 7.809473 5.069982 7.348171 4.144794 4.913335 3.724677 4.289364 2.521865 5.672677 3.776580 6.581087 6.151500 1.400415 2.448835 6.498446 4.913355 6.185221 2.780176 0.000000 7.967598 4.052440 6.736469 2.413435 6.453776 5.007227 4.921601 4.308524 6.207245 3.830258 7.441938 7.372724 2.808596 2.467408 6.600307 4.462704 5.858889 1.406223 2.423588 0.000000 8.485491 5.010444 7.593248 3.667962 6.140955 4.825398 5.124744 3.804360 6.498302 4.295567 7.567318 7.266158 2.425008 2.830160 7.126763 5.198988 6.576806 2.409674 1.397809 1.393820 0.000000 1.450685 5.243078 2.629341 6.890119 6.388710 6.196749 4.848089 7.227297 3.675111 5.144951 4.102030 5.622556 7.512622 6.599890 2.427430 4.339129 2.924649 7.355930 8.873921 8.749665 9.414716 0.000000 5.331979 1.456527 2.942481 3.621126 6.932980 5.849777 4.616572 5.747421 4.965155 3.471656 6.402680 7.316710 5.060531 3.955255 4.292563 2.385748 2.998871 3.984473 5.884955 4.990208 5.838955 5.415213 0.000000 3.922848 3.032876 1.458323 4.503995 7.379242 6.472127 4.979613 7.132944 4.649683 4.320763 5.883794 7.095945 6.693841 5.371976 3.436339 3.037026 2.377421 5.454934 7.794067 6.762673 7.815937 3.476938 3.367301 0.000000 5.361764 5.282357 6.197583 4.806001 2.116334 1.126466 2.155208 2.190048 3.116383 2.945359 3.487395 2.765903 2.747693 3.022810 4.364565 4.248122 4.820230 4.119958 3.788541 4.896715 4.754635 6.689335 6.410925 6.738925 0.000000 6.887476 6.028978 7.443609 5.702940 2.681574 2.180685 3.468797 1.109398 4.597539 3.910574 4.941474 4.117077 2.171273 3.411601 5.822101 5.257513 6.096260 4.537768 2.662888 4.812577 4.037483 8.195584 6.818818 8.206274 2.521986 0.000000 5.897783 5.000222 6.248717 5.340283 2.751161 2.201496 2.805030 1.110152 3.810794 3.118166 4.384279 4.075440 2.145801 2.994315 4.820745 4.226337 4.992197 4.290408 3.073637 4.838694 4.330895 7.094035 5.514340 7.198514 3.122540 1.770162 0.000000 2.715602 6.106139 5.109674 7.184133 2.968066 3.631472 3.198662 4.740464 2.135573 4.423451 1.110899 2.191725 5.763715 5.620487 2.837784 4.755748 4.130518 6.913762 7.108071 8.083329 8.152619 4.047483 6.574986 6.251779 4.345446 5.361449 4.556392 0.000000 2.437118 6.182806 5.026181 6.933563 3.461179 3.862250 3.322667 5.294697 2.146043 4.520885 1.111762 2.185341 6.106124 5.752089 2.717516 4.812122 4.080116 6.884044 7.458743 8.122796 8.362459 3.769644 6.925568 5.840317 4.151682 5.910060 5.453822 1.761495 0.000000 5.005127 6.232076 6.495180 6.741767 1.027613 2.082066 2.856473 2.605849 3.084101 4.041560 2.738715 2.070087 4.026806 4.565266 4.379859 5.042003 5.208366 5.968496 5.122927 6.774169 6.403332 6.390133 6.829933 7.556528 2.974945 2.849679 2.442092 2.792002 3.789861 0.000000 4.777841 7.515865 7.089877 7.940237 2.116657 3.402358 3.918409 4.589749 3.469393 5.335073 2.190486 1.110747 5.858209 6.127038 4.680847 6.162125 5.903587 7.440773 7.006811 8.392854 8.193241 6.183594 8.264947 8.025207 3.723002 4.734187 4.745052 2.428648 2.634861 2.411487 0.000000 4.569311 6.698452 6.527672 6.732718 2.122431 2.696512 3.164981 4.157318 2.962494 4.482476 2.187480 1.112618 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7.524108 6.683535 5.193030 7.441382 4.766067 4.656633 5.920625 7.119670 7.073765 5.745990 3.571496 3.512813 2.770502 5.830925 8.209355 7.169818 8.251237 3.255235 4.550112 1.107869 6.894330 8.496970 7.489151 6.382088 5.737828 7.789633 8.032681 7.090853 9.198536 7.496409 9.263884 5.346581 4.207825 2.517526 3.172614 5.447258 4.209147 5.007290 1.809731 0.000000 4.759510 2.309084 2.133045 3.760242 7.537156 6.477754 5.031456 6.868993 5.023992 4.063167 6.431434 7.489324 6.241308 4.864115 4.000037 2.771239 2.697121 4.738211 7.224708 5.972180 7.104209 4.511126 3.099966 1.103365 6.758542 7.949255 6.855124 6.856241 6.549335 7.716535 8.487424 7.543266 8.254392 6.224925 8.060504 4.160535 5.578489 4.045114 4.210762 4.108443 3.021033 3.339467 1.813916 1.812749 0.000000 0.3291775 0.2215105 0.1451527 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= 276 276 276 276 276 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 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= 17391 NPrTT= 88977 LenC2= 15418 LenP2D= 48686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.13D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 276 276 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1090.45760943626 -1090.55469184228 -0.097082406017 -1090.74943136439 -0.194739522110 -1090.77064301167 -0.021211647282 -1090.79073920175 -0.020096190075 -1090.79279252387 -0.002053322120 -1090.79288820605 -0.000095682181 -1090.79291040815 -0.000022202104 -1090.79291267648 -0.000002268333 -1090.79292004332 -0.000007366835 -1090.79292670791 -0.000006664596 -1090.79292573781 0.000000970106 -1090.79292691640 -0.000001178590 -1090.79292693976 -0.000000023360 -1090.79292694055 -0.000000000796 -1090.79292694060 -0.000000000043 -1090.79292694068 -0.000000000083 -1090.79292694061 0.000000000067 -1090.79292694 18 1.086630977196e+03 -6.904102259711e+03 2.548305023874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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. 3.34160754e-01 1.38555728e+00 -2.32684592e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007007581 -0.002694308 -0.000423470 0.007179344 0.006036276 -0.005100590 0.000484146 0.007517957 -0.007917709 0.001502930 0.014526945 0.022999867 0.001232361 0.004423346 0.009719121 -0.002899296 -0.011074630 0.001709487 -0.005562907 -0.004644273 0.000624654 0.000869245 -0.007459578 0.000813218 0.000820211 0.005405919 -0.000941502 -0.001044970 -0.002257734 0.003498556 0.010960415 -0.006198248 0.002871614 -0.001755977 -0.009148654 0.001533362 -0.003037143 -0.006816097 -0.001528333 -0.001585116 0.000915355 -0.002578849 -0.013683642 -0.014986998 0.001045581 0.001246590 -0.005112982 0.008390025 -0.005310454 -0.009461711 -0.002204431 -0.004215900 0.001040932 -0.001224750 -0.001234035 -0.004246435 -0.000175970 0.003175204 -0.001463547 -0.001761659 -0.014216933 0.000504825 -0.002228287 0.011581684 -0.007087792 -0.005189670 -0.002825037 0.007696849 0.000308700 0.001828813 0.007509771 -0.007236457 -0.000151473 -0.000766718 -0.009163927 0.001286526 0.003147800 0.001293927 0.005516167 -0.000313029 -0.000364594 -0.000078004 -0.001049246 0.000681512 -0.001624983 -0.000529483 -0.002351332 -0.001215249 0.000041306 -0.005221222 -0.000433753 0.002791771 0.000932836 -0.001733451 0.000961386 -0.003769264 -0.002009309 -0.005452649 -0.001227623 -0.003921469 0.007433996 0.003734099 -0.004188595 0.000112127 0.000222730 -0.000608435 -0.000442835 0.000467493 0.007504272 0.004446972 0.000321096 0.004229021 0.006640504 0.003775605 0.004069860 0.002847761 -0.000931011 -0.001987034 -0.002223022 -0.008775629 0.003904753 0.002213263 -0.004447191 -0.000676432 0.006051044 -0.007787978 0.001781544 0.008640578 0.005337526 0.003224720 -0.000422401 0.009298130 -0.003405788 0.002945690 0.002972307 0.022999867 0.005455784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.81215998206 -1090.81218253498 -0.000022552919 -1090.81218234187 0.000000193113 -1090.81218268912 -0.000000347245 -1090.81218271614 -0.000000027021 -1090.81218272464 -0.000000008499 -1090.81218272485 -0.000000000217 -1090.81218272498 -0.000000000125 -1090.81218272496 0.000000000015 -1090.81218272 9 1.085535490188e+03 -6.850563739286e+03 2.522194859224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782273 -18.781421 -18.778454 -18.766743 -13.973398 -9.961005 -9.955357 -9.950236 -9.949007 -9.937933 -9.935131 -9.930687 -9.924905 -9.910989 -9.909029 -9.907457 -9.905146 -9.903422 -9.902732 -9.901142 -9.900879 -9.895067 -9.892083 -9.887160 -0.963970 -0.961377 -0.948931 -0.931791 -0.830243 -0.782768 -0.762459 -0.722094 -0.693835 -0.685750 -0.666947 -0.657846 -0.637895 -0.627864 -0.610511 -0.600009 -0.560025 -0.556371 -0.550695 -0.540805 -0.505420 -0.500785 -0.472682 -0.461137 -0.459350 -0.447730 -0.434058 -0.423138 -0.414288 -0.410226 -0.404100 -0.397583 -0.396509 -0.391543 -0.387600 -0.381826 -0.377035 -0.372778 -0.367018 -0.364023 -0.349416 -0.346686 -0.337805 -0.335665 -0.328558 -0.320303 -0.315247 -0.308334 -0.300651 -0.294870 -0.290592 -0.287133 -0.276402 -0.271866 -0.265555 -0.257908 -0.236238 -0.216700 -0.206169 -0.192541 -0.187652 -0.168985 -0.163890 -0.050953 -0.024262 -0.018952 0.002137 0.027374 0.040245 0.052045 0.066330 0.076345 0.088331 0.095822 0.101859 0.102818 0.114246 0.116791 0.125462 0.127166 0.128572 0.138579 0.142335 0.148611 0.154041 0.157536 0.162474 0.166165 0.170709 0.173594 0.174521 0.177539 0.181742 0.183079 0.185830 0.190610 0.199820 0.202141 0.205205 0.211395 0.218130 0.223100 0.227731 0.231355 0.233125 0.238670 0.244480 0.252577 0.254602 0.261566 0.266751 0.277846 0.281372 0.288699 0.297309 0.300254 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279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13230 0.85942 0.94078 0.90016 0.97593 1.16367 1.29595 0.18606 0.33551 0.47245 1.13235 0.85937 0.93979 0.93647 1.30084 1.11100 1.00931 0.43774 0.32696 0.23690 1.13233 0.85942 0.93833 0.92325 1.26724 0.99132 1.16720 0.42275 0.19333 0.40873 1.13231 0.85941 0.94955 0.90187 1.17269 1.05760 1.22244 0.40607 0.27495 0.44561 1.15942 0.83087 0.84057 0.76444 0.99598 1.07873 0.95393 0.19446 0.33303 0.10223 1.17434 0.81399 0.72512 0.61637 0.86249 0.81458 0.91993 0.05055 0.06435 0.23111 1.17435 0.81362 0.74480 0.47325 0.91421 0.90071 0.77763 -0.06069 -0.00618 0.19526 1.17424 0.81410 0.72032 0.68983 0.88932 0.89914 0.89454 0.22792 0.19474 0.17671 1.17432 0.81378 0.74416 0.44776 0.91351 0.89158 0.79902 -0.13613 -0.09317 0.22753 1.17426 0.81372 0.73946 0.50596 0.89910 0.91232 0.81894 -0.10573 -0.13457 0.21143 1.17424 0.81416 0.72182 0.63772 0.90393 0.85631 0.92166 0.16948 0.08961 0.22693 1.17432 0.81422 0.72824 0.64808 0.81283 0.91368 0.90420 0.09014 0.19247 0.20080 1.17439 0.81377 0.75376 0.41488 0.92446 0.87792 0.77674 -0.14945 -0.15309 0.15020 1.17426 0.81376 0.74150 0.50149 0.90006 0.89519 0.83288 -0.05473 0.01217 0.16904 1.17439 0.81375 0.76128 0.40472 0.75764 0.95073 0.83697 -0.01858 0.13044 0.20633 1.17438 0.81372 0.75639 0.41759 0.89724 0.79809 0.84644 0.06455 -0.04082 0.19371 1.17433 0.81386 0.75243 0.35989 0.88708 0.81316 0.86351 0.06826 -0.01020 0.22935 1.17445 0.81380 0.77081 0.35982 0.91010 0.80947 0.80670 -0.03351 0.06187 0.12103 1.17434 0.81404 0.74590 0.56737 0.91460 0.90540 0.80951 0.11272 0.20734 0.25275 1.17431 0.81412 0.74234 0.54323 0.89772 0.90228 0.83830 0.05969 0.19603 0.26655 1.17441 0.81413 0.75502 0.51984 0.93756 0.88168 0.78448 0.13696 0.01339 0.19444 1.17437 0.81430 0.75079 0.67916 0.83517 0.83657 0.95375 0.13738 0.12430 0.19057 1.17438 0.81427 0.74636 0.69386 0.97781 0.95539 0.69107 0.19863 0.20959 0.06979 1.17438 0.81428 0.74692 0.69457 0.98927 0.78517 0.84999 0.21051 0.11607 0.14499 0.51383 0.23381 0.51183 0.23505 0.50884 0.27340 0.51132 0.26226 0.50911 0.25405 0.50642 0.24998 0.51657 0.25461 0.51561 0.26410 0.51653 0.24144 0.51370 0.27333 0.51626 0.26006 0.48565 0.16412 0.51436 0.26092 0.51344 0.28252 0.51074 0.23786 0.51274 0.26453 0.50994 0.24292 0.51489 0.26250 0.51464 0.26305 0.51328 0.27839 0.50680 0.22041 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.262233 -0.290712 -0.303897 -0.422507 -0.253650 -0.272823 0.073041 -0.680858 0.217661 0.165108 -0.515851 -0.478982 0.416409 0.014390 -0.017678 0.078706 0.048335 0.205456 -0.503978 -0.434576 -0.211910 -0.496344 -0.531165 -0.526142 0.252364 0.253123 0.217762 0.226419 0.236837 0.243600 0.228815 0.220294 0.242032 0.212966 0.223675 0.350232 0.224723 0.204038 0.251398 0.222734 0.247138 0.222610 0.222315 0.208339 0.272788 0.00000 1.14711202e-01 1.08545115e+00 8.24283210e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2916 2.7589 0.0210 2.7744 -123.9889 -130.2087 -136.9161 -1.7510 2.4131 5.5532 6.3823 0.1625 -6.5449 -1.7510 2.4131 5.5532 -13.5471 106.0964 26.8099 6.8463 45.5499 45.8031 -4.6156 16.6174 10.4811 -12.9193 -5049.6341 -3692.5159 -606.1352 -30.7528 122.7678 -178.1642 137.3999 115.0412 66.7460 -1395.3047 -1075.3536 -641.2775 116.7819 14.8356 -67.1561 0 -1090.8121827 6.132E-9 1.728E-5 4.7451071,0.1208512,-4.8659583,-1.3018369,1.7940736,4.1286911 C01 [X(C19H21N1O4)] 0.1147112 1.0854512 0.0082428 @ -0.000004342 -0.000017276 -0.000023043 -0.000007942 0.000014300 0.000038054 -0.000031783 -0.000059068 0.000017721 -0.000009124 -0.000011196 0.000002033 -0.000002491 0.000028976 0.000007548 0.000002205 -0.000032631 -0.000014037 -0.000025245 0.000007311 0.000005843 -0.000010726 -0.000009401 0.000001206 0.000021383 -0.000013454 -0.000010536 -0.000032362 0.000038790 -0.000010623 -0.000006469 -0.000010061 0.000017043 -0.000012813 -0.000010095 -0.000010914 0.000005627 0.000017810 0.000004601 0.000008989 0.000027386 0.000016189 -0.000020858 -0.000022555 0.000011025 0.000017968 -0.000055881 0.000003052 0.000016780 0.000060319 -0.000022637 0.000044406 0.000027488 0.000009008 0.000002669 -0.000006208 -0.000004399 -0.000002538 -0.000030705 -0.000013230 -0.000029908 0.000022454 0.000011237 0.000037814 0.000025892 -0.000004236 -0.000001544 0.000023693 -0.000038998 0.000003163 0.000028898 -0.000000251 -0.000000741 0.000003183 -0.000005686 -0.000009370 0.000010011 0.000000262 0.000001786 0.000001143 -0.000002069 -0.000006895 -0.000006396 -0.000014733 -0.000004661 -0.000002626 -0.000016418 -0.000009753 -0.000003107 -0.000011098 -0.000006015 -0.000001905 -0.000007052 -0.000006403 -0.000007344 -0.000007996 0.000001832 0.000001803 -0.000001457 0.000008708 0.000019941 0.000018344 -0.000000324 0.000008583 0.000007336 0.000016016 0.000000806 -0.000000355 0.000005258 -0.000014366 0.000000713 0.000006959 -0.000013737 0.000006669 0.000002003 -0.000013420 -0.000002865 0.000002279 -0.000003408 0.000001226 0.000010210 -0.000005067 0.000009174 -0.000000474 0.000000624 0.000014695 0.000005054 -0.000003384 0.000005841 0.000018512 -0.000013366 0.000010927 0.000003159 -0.000002758 0.000002885 306.2075999999998 AuxInfo=1/0/N:22,23,24,21,19,20,11,12,8,13,9,6,18,14,7,10,15,16,17,5,4,1,2,3/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s5s11;s8;s10s13;s1s9;s2s10;s3s15s16;s4s14;s13;s18;s19s20;s1;s2;s3;s6;s8;s8;s11;s11;s5;s12;s12;s19;s20;s21;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000189607 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:22,23,24,21,19,20,11,12,8,13,9,6,18,14,7,10,15,16,17,5,4,1,2,3/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s5s11;s8;s10s13;s1s9;s2s10;s3s15s16;s4s14;s13;s18;s19s20;s1;s2;s3;s6;s8;s8;s11;s11;s5;s12;s12;s19;s20;s21;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29715.inp" -scrdir="/scratch/" chk=000189607-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 000189607 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000766 0.000106 0.055618 0.012493 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.885135e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2152.0211734342 282 660 282 87 87 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 0 306.2075999999998 AuxInfo=1/0/N:22,23,24,21,19,20,11,12,8,13,9,6,18,14,7,10,15,16,17,5,4,1,2,3/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s5s11;s8;s10s13;s1s9;s2s10;s3s15s16;s4s14;s13;s18;s19s20;s1;s2;s3;s6;s8;s8;s11;s11;s5;s12;s12;s19;s20;s21;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.948951 0.000000 2.947263 2.812467 0.000000 6.418454 2.699197 4.920696 0.000000 5.027809 6.163907 6.490979 6.372132 0.000000 4.942133 4.973696 5.769569 4.926084 1.481733 0.000000 3.684566 3.737610 4.239751 4.176990 2.529391 1.539278 0.000000 6.022287 4.956426 6.330093 4.916061 2.489961 1.546998 2.503042 0.000000 2.380337 4.246457 3.756134 5.127253 2.876122 2.563747 1.411580 3.720288 0.000000 4.260478 2.462313 3.765632 2.914815 3.812085 2.540473 1.430005 2.840385 2.481993 0.000000 2.747100 5.765324 4.992082 6.523513 2.527995 2.999320 2.565713 4.327475 1.524329 3.887159 0.000000 4.274987 6.539767 6.289220 6.822541 1.485590 2.445658 2.865612 3.810462 2.548072 4.289172 1.549016 0.000000 6.500008 4.226333 6.175210 3.705339 3.817603 2.505610 2.917669 1.519410 4.313609 2.502377 5.272561 4.949418 0.000000 5.740877 2.966288 5.022727 2.422691 4.301816 2.852002 2.503026 2.521880 3.816008 1.484880 5.065813 5.102898 1.429271 0.000000 1.403695 3.740752 2.457360 5.116803 4.287425 3.868407 2.449291 4.835741 1.427456 2.861057 2.543417 3.870464 5.160226 4.344100 0.000000 3.784221 1.419339 2.463271 3.001518 4.922075 3.828040 2.437715 4.143451 2.837226 1.417733 4.360287 5.163958 3.753743 2.559897 2.460170 0.000000 2.512419 2.442676 1.418341 4.199631 5.132455 4.360109 2.825678 4.999732 2.464698 2.473761 3.850690 5.009505 4.934237 3.857131 1.421037 1.423917 0.000000 6.670731 3.048038 5.483025 1.402289 5.641293 4.164515 3.763937 3.815293 4.978486 2.566957 6.294137 6.364308 2.442525 1.424664 5.283684 3.170364 4.538580 0.000000 7.903690 5.160674 7.404716 4.211460 4.924711 3.728474 4.315213 2.559070 5.717472 3.808669 6.623772 6.147877 1.411838 2.470408 6.552232 4.957728 6.232987 2.819661 0.000000 8.049346 4.242049 6.835690 2.452388 6.451960 5.007044 4.934654 4.339686 6.241514 3.855418 7.471787 7.347293 2.824851 2.472288 6.654190 4.531207 5.925317 1.416429 2.442483 0.000000 8.588561 5.155276 7.682482 3.730304 6.156548 4.837495 5.157357 3.851790 6.551850 4.337492 7.616217 7.260982 2.448781 2.854365 7.195183 5.267651 6.647269 2.446947 1.413218 1.409932 0.000000 1.472741 5.358222 2.819747 6.899411 6.459798 6.268074 4.912060 7.325413 3.721392 5.223643 4.149875 5.652203 7.626619 6.686604 2.499397 4.443636 3.039620 7.407826 9.000428 8.820083 9.530935 0.000000 5.373541 1.482141 3.110807 4.019415 6.695352 5.662113 4.497046 5.415349 4.888247 3.394873 6.323378 7.173693 4.839999 3.861722 4.314487 2.412418 3.078777 4.100453 5.707898 5.081046 5.791323 5.777161 0.000000 4.028796 3.003396 1.482336 4.643064 7.508157 6.620978 5.102576 7.181588 4.785949 4.398034 6.064302 7.279710 6.767762 5.447385 3.556744 3.071268 2.442466 5.543066 7.876933 6.852396 7.908562 3.553614 3.597572 0.000000 5.493029 5.398282 6.304193 4.790437 2.098746 1.111064 2.171990 2.162897 3.174624 2.961967 3.536202 2.769921 2.706738 3.012718 4.433998 4.297644 4.890634 4.084314 3.716252 4.829624 4.689507 6.726922 6.294553 6.964248 0.000000 6.936301 6.024294 7.421268 5.759074 2.688730 2.179220 3.466858 1.104134 4.602876 3.908095 4.952931 4.124413 2.172299 3.426438 5.819798 5.238867 6.078126 4.571883 2.677597 4.838169 4.070609 8.283854 6.460577 8.271240 2.507867 0.000000 5.843847 4.864083 6.097410 5.382211 2.753394 2.172393 2.735000 1.112123 3.732465 3.046148 4.341593 4.056601 2.179864 2.985758 4.720762 4.108885 4.863484 4.323260 3.177965 4.900837 4.436156 7.165234 5.024624 7.103886 3.078197 1.788363 0.000000 2.808017 6.147233 5.168958 7.257785 2.950061 3.641595 3.231562 4.739622 2.159483 4.476089 1.109447 2.191441 5.808105 5.681574 2.881469 4.807627 4.181890 6.974573 7.158247 8.139182 8.219150 4.225343 6.460528 6.408066 4.370031 5.339465 4.501639 0.000000 2.529315 6.259872 5.117930 6.941546 3.468432 3.890151 3.342155 5.311575 2.161000 4.552582 1.106816 2.202640 6.144315 5.792179 2.748190 4.856350 4.131452 6.900932 7.491683 8.134992 8.396990 3.717620 6.916259 6.060859 4.216925 5.930769 5.405484 1.759895 0.000000 5.074549 6.234648 6.498771 6.801005 1.033132 2.078951 2.875816 2.607348 3.101250 4.069999 2.755760 2.087060 4.055866 4.606681 4.396265 5.054132 5.216851 6.012672 5.157400 6.809797 6.450759 6.541876 6.537250 7.652910 2.957393 2.820501 2.441210 2.785379 3.806620 0.000000 4.877142 7.567981 7.154170 7.924676 2.122438 3.396606 3.926477 4.607370 3.488894 5.354490 2.194672 1.105172 5.874589 6.146880 4.712883 6.191874 5.942097 7.432387 7.008730 8.369606 8.191182 6.233656 8.113629 8.207319 3.708645 4.746571 4.760273 2.435811 2.634866 2.450944 0.000000 4.660170 6.729871 6.579335 6.615865 2.097811 2.643156 3.105563 4.120811 2.945785 4.427516 2.190006 1.107086 5.052500 5.129844 4.211079 5.364097 5.279168 6.244933 6.175091 7.199808 7.179495 5.909253 7.560167 7.383738 2.504304 4.384395 4.618162 3.088496 2.456251 2.971956 1.780226 0.000000 8.580833 6.149125 8.296792 5.302715 5.038152 4.084203 4.952325 2.769714 6.317489 4.673384 7.041837 6.381507 2.172198 3.458139 7.278607 5.878482 7.088591 3.914213 1.095508 3.436487 2.181420 9.764625 6.579868 8.864158 4.088407 2.455398 3.330542 7.508521 7.963038 5.200826 7.119274 6.455957 0.000000 8.820289 4.739694 7.378884 2.697822 7.504730 6.047667 5.894351 5.435628 7.147597 4.743330 8.419283 8.339649 3.922463 3.463019 7.443294 5.232459 6.604487 2.181654 3.439002 1.098190 2.179869 9.469115 5.593185 7.193798 5.802059 5.910837 5.989760 9.116345 9.018162 7.890303 9.378078 8.129598 4.345991 0.000000 9.682652 6.132045 8.729289 4.617629 7.056283 5.803228 6.226640 4.738232 7.627837 5.432107 8.651274 8.212549 3.443012 3.949445 8.289704 6.336177 7.726709 3.438683 2.182313 2.172975 1.095396 10.623222 6.693795 8.909507 5.605473 4.776758 5.302377 9.245318 9.442115 7.337016 9.102400 8.109567 2.519630 2.506601 0.000000 7.315842 3.323397 5.614073 0.989122 7.310721 5.849715 5.161396 5.739159 6.110664 3.886290 7.506978 7.786006 4.417099 3.255764 6.043462 3.881789 5.049820 1.979323 4.671427 2.502272 3.902408 7.697251 4.529720 5.144699 5.656680 6.518702 6.214580 8.244634 7.900589 7.743685 8.887186 7.540627 5.749249 2.319801 4.616684 0.000000 2.047415 6.447492 3.900514 7.923081 6.895721 6.905712 5.668866 8.054051 4.363507 6.155464 4.431764 5.914920 8.486706 7.627276 3.342276 5.483241 4.090967 8.405445 9.878744 9.814400 10.477858 1.101739 6.832783 4.591073 7.348353 8.951204 7.888597 4.398547 3.810918 6.967546 6.328581 6.176937 10.591901 10.486699 11.572766 8.731532 0.000000 2.135119 5.196965 2.833993 6.416549 6.723701 6.362105 4.976326 7.463041 3.940958 5.145079 4.519036 5.909293 7.596467 6.537931 2.747600 4.345603 3.053615 7.089923 8.924350 8.503902 9.328305 1.107035 5.851702 3.121092 6.659693 8.432229 7.447064 4.838730 4.007399 6.954100 6.589983 5.970980 9.756358 9.065421 10.409154 7.154504 1.806353 0.000000 2.133639 5.149968 2.387773 7.031047 7.042864 6.774986 5.348213 7.657346 4.270073 5.457172 4.872038 6.397610 7.879227 6.894277 2.915060 4.464736 3.057823 7.561296 9.227217 8.957990 9.703438 1.100684 5.334676 3.187534 7.330293 8.665082 7.377529 4.808904 4.612492 7.008431 6.998073 6.751018 10.015371 9.572426 10.784001 7.779180 1.814898 1.802839 0.000000 5.637258 2.133266 3.845501 4.327183 6.199542 5.221428 4.273163 4.742600 4.815617 3.279102 6.167073 6.865252 4.265178 3.572915 4.519574 2.706616 3.515404 4.035176 5.088144 4.879905 5.333609 6.275245 1.106751 4.557346 5.951732 5.730673 4.220006 6.231001 6.907528 5.936053 7.759715 7.341834 5.850776 5.528078 6.211523 4.894227 7.284106 6.463175 5.900329 0.000000 4.825985 2.140940 2.480426 4.835748 6.890941 6.026946 4.737703 5.963419 4.808132 3.867480 6.158161 7.199403 5.610130 4.642321 3.994333 2.696002 2.813872 5.025866 6.605694 6.104224 6.802322 5.090936 1.105477 3.191014 6.734816 7.030624 5.480147 6.169478 6.668235 6.667175 8.075266 7.659889 7.441654 6.638001 7.736965 5.395702 6.108918 5.288177 4.504729 1.814362 0.000000 6.366774 2.068786 3.853700 4.225785 7.701108 6.596155 5.483791 6.235998 5.943790 4.270179 7.400505 8.222630 5.474855 4.487090 5.336690 3.317461 4.026691 4.411793 6.143135 5.199805 5.998971 6.632432 1.101347 4.007820 7.158478 7.241243 5.883046 7.559980 7.969707 7.559896 9.180965 8.563343 7.035634 5.521115 6.793264 4.505881 7.700165 6.627207 6.116209 1.806528 1.811405 0.000000 4.646265 3.758039 2.069560 5.563499 8.461342 7.626260 6.098615 8.134754 5.704523 5.396494 6.920035 8.213576 7.727203 6.422315 4.392041 4.018716 3.335682 6.477869 8.811039 7.735238 8.806892 3.929182 4.024727 1.101290 8.023587 9.233691 7.969188 7.150608 6.883886 8.533043 9.095883 8.374283 9.794193 8.017722 9.780899 5.968346 4.869169 3.598811 3.309273 5.043084 3.439630 4.262301 0.000000 3.887265 3.720540 2.133599 4.835056 7.524108 6.683535 5.193030 7.441383 4.766066 4.656632 5.920624 7.119670 7.073765 5.745991 3.571496 3.512813 2.770502 5.830926 8.209355 7.169818 8.251237 3.255235 4.550112 1.107869 6.894330 8.496970 7.489151 6.382087 5.737828 7.789633 8.032681 7.090853 9.198537 7.496410 9.263884 5.346582 4.207824 2.517525 3.172613 5.447258 4.209147 5.007291 1.809730 0.000000 4.759511 2.309085 2.133045 3.760241 7.537156 6.477754 5.031456 6.868994 5.023993 4.063167 6.431434 7.489324 6.241308 4.864116 4.000037 2.771240 2.697122 4.738211 7.224708 5.972180 7.104209 4.511127 3.099966 1.103365 6.758542 7.949256 6.855124 6.856241 6.549336 7.716536 8.487424 7.543267 8.254393 6.224925 8.060504 4.160535 5.578490 4.045114 4.210762 4.108443 3.021033 3.339467 1.813915 1.812750 0.000000 C19H21NO4 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 0 306.2075999999998 AuxInfo=1/0/N:22,23,24,21,19,20,11,12,8,13,9,6,18,14,7,10,15,16,17,5,4,1,2,3/CRV:4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s5s11;s8;s10s13;s1s9;s2s10;s3s15s16;s4s14;s13;s18;s19s20;s1;s2;s3;s6;s8;s8;s11;s11;s5;s12;s12;s19;s20;s21;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3291775 0.2215105 0.1451527 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= 17391 NPrTT= 88977 LenC2= 15418 LenP2D= 48686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.13D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 276 276 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1090.49767194021 -1090.58404157654 -0.086369636333 -1090.76898712698 -0.184945550441 -1090.79061347768 -0.021626350694 -1090.80974125531 -0.019127777629 -1090.81193068275 -0.002189427441 -1090.81200900822 -0.000078325476 -1090.81202788755 -0.000018879325 -1090.81203004740 -0.000002159851 -1090.81219119837 -0.000161150967 -1090.81219777719 -0.000006578824 -1090.81219679589 0.000000981301 -1090.81219799124 -0.000001195347 -1090.81219802471 -0.000000033478 -1090.81219802576 -0.000000001049 -1090.81219802584 -0.000000000075 -1090.81219802587 -0.000000000029 -1090.81219802586 0.000000000010 -1090.81219803 18 1.085535393262e+03 -6.850563500034e+03 2.522194735312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 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= 402652448 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= 790000000 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= 1.70D-14 1.00D-09 XBig12= 7.17D+02 1.94D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.71D+02 2.42D+00. 135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 7.05D-01 4.67D-02. 135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.66D-04 9.05D-04. 93 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 2.83D-08 9.39D-06. 11 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.91D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.56D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 647 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.787 6.440 251.981 -5.476 11.403 140.230 578.229 13.421 465.657 -6.128 43.001 251.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9265.200S 2017-10-24T12:11:13.000+02:00 -18.78227 -18.78142 -18.77845 -18.76674 -13.97341 -9.96100 -9.95536 -9.95024 -9.94902 -9.93794 -9.93513 -9.93069 -9.92491 -9.91099 -9.90903 -9.90746 -9.90515 -9.90343 -9.90273 -9.90115 -9.90088 -9.89506 -9.89208 -9.88716 -0.96397 -0.96138 -0.94893 -0.93179 -0.83024 -0.78277 -0.76246 -0.72209 -0.69384 -0.68575 -0.66695 -0.65785 -0.63790 -0.62786 -0.61051 -0.60001 -0.56003 -0.55637 -0.55070 -0.54081 -0.50542 -0.50079 -0.47268 -0.46114 -0.45935 -0.44773 -0.43406 -0.42314 -0.41429 -0.41023 -0.40410 -0.39758 -0.39651 -0.39155 -0.38760 -0.38183 -0.37703 -0.37278 -0.36702 -0.36402 -0.34941 -0.34669 -0.33780 -0.33566 -0.32856 -0.32030 -0.31525 -0.30833 -0.30065 -0.29487 -0.29059 -0.28713 -0.27640 -0.27186 -0.26555 -0.25791 -0.23624 -0.21670 -0.20617 -0.19254 -0.18766 -0.16899 -0.16389 -0.05096 -0.02426 -0.01895 0.00213 0.02738 0.04025 0.05205 0.06633 0.07634 0.08833 0.09582 0.10186 0.10281 0.11425 0.11679 0.12546 0.12717 0.12858 0.13858 0.14234 0.14861 0.15403 0.15753 0.16248 0.16619 0.17071 0.17360 0.17453 0.17754 0.18175 0.18309 0.18583 0.19061 0.19984 0.20215 0.20521 0.21140 0.21813 0.22311 0.22773 0.23137 0.23314 0.23866 0.24449 0.25258 0.25459 0.26156 0.26676 0.27787 0.28140 0.28869 0.29732 0.30027 0.30128 0.31364 0.31377 0.31685 0.32133 0.32446 0.32666 0.33738 0.34518 0.35215 0.35623 0.36376 0.37008 0.37315 0.37717 0.38102 0.38604 0.38997 0.39492 0.40446 0.41211 0.41729 0.42075 0.42185 0.43040 0.43524 0.44389 0.44726 0.45568 0.46369 0.47240 0.47389 0.48987 0.49821 0.50586 0.51851 0.52725 0.54082 0.54246 0.54904 0.56056 0.57232 0.58151 0.59389 0.60079 0.60747 0.61811 0.62070 0.63402 0.63910 0.65699 0.66498 0.68504 0.70000 0.71962 0.72668 0.74244 0.76854 0.78133 0.79690 0.80167 0.81054 0.82255 0.84223 0.85093 0.85924 0.87639 0.88202 0.88964 0.90308 0.91284 0.92051 0.93116 0.93581 0.94597 0.95917 0.97293 0.97451 0.99263 1.00426 1.02499 1.04201 1.04663 1.05041 1.06005 1.07118 1.08673 1.09089 1.10225 1.11694 1.13049 1.13304 1.13861 1.15166 1.16034 1.16219 1.17108 1.17776 1.19395 1.21230 1.21534 1.22816 1.24608 1.25082 1.26347 1.26496 1.29488 1.30851 1.33937 1.36383 1.41921 1.44270 1.48753 1.63016 1.74025 1.75461 1.78481 1.82980 22.28975 22.46459 22.51869 22.54135 22.54385 22.56089 22.56815 22.60081 22.63038 22.63342 22.65585 22.67768 22.70235 22.70500 22.72983 22.75302 22.77222 22.80535 22.87537 31.54498 41.53614 41.55828 41.57158 41.60263 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.262248 -0.290710 -0.303911 -0.422544 -0.253756 -0.272878 0.072540 -0.680526 0.218228 0.164792 -0.515954 -0.478861 0.416107 0.014422 -0.017602 0.078724 0.048585 0.205543 -0.504003 -0.434551 -0.211890 -0.496346 -0.531252 -0.525963 0.252394 0.253063 0.217674 0.226423 0.236823 0.243654 0.228795 0.220288 0.242061 0.212951 0.223665 0.350227 0.224710 0.204031 0.251415 0.222763 0.247174 0.222632 0.222257 0.208301 0.272754 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 O O O O N C C C C C C C C C C C C C C C C C C C -0.262248 -0.290710 -0.303911 -0.072317 -0.010102 -0.020484 0.072540 -0.209790 0.218228 0.164792 -0.052708 -0.029777 0.416107 0.014422 -0.017602 0.078724 0.048585 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