Gaussian 09 GINC-KIMIK2030 CBGUSER 000093126 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2808999999998 0 1 AuxInfo=1/0/N:20,21,26,27,22,23,24,25,16,17,18,19,10,11,14,15,7,8,4,12,13,3,9,5,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:49NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s1;s4;s4;s5;s6;s9s10;s9s11;s12;s12;s13;s13;s1;s1;s16;s17;s18;s19;s22s23;s24s25;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25120.inp" -scrdir="/scratch/" chk=000093126.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093126 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 9 20 21 5 6 4 7 8 10 11 7 12 8 13 28 29 14 15 14 30 15 31 16 17 18 19 32 33 22 34 23 35 24 36 25 37 38 39 40 41 42 43 26 44 26 45 27 46 27 47 48 49 1.4104 1.4493 1.4494 1.3519 1.3518 1.4465 1.3905 1.3905 1.3947 1.3949 1.3855 1.4436 1.3856 1.4436 1.084 1.0848 1.395 1.3951 1.3948 1.0865 1.3948 1.0867 1.3966 1.3967 1.3966 1.3965 1.0863 1.0864 1.3949 1.0866 1.395 1.0874 1.3949 1.0868 1.3949 1.0874 1.095 1.0959 1.0958 1.0958 1.0959 1.0951 1.3947 1.0862 1.395 1.0861 1.3947 1.0862 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 20 5 4 4 7 3 3 10 2 2 7 2 2 8 3 3 5 3 3 6 1 1 14 4 4 14 4 4 15 5 5 16 6 6 18 9 9 10 9 9 11 12 12 22 12 12 23 13 13 24 13 13 25 1 1 1 38 38 39 1 1 1 41 41 42 16 16 26 17 17 26 18 18 27 19 19 27 22 22 23 24 24 25 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 21 21 6 7 8 8 10 11 11 7 12 12 8 13 13 5 28 28 6 29 29 14 15 15 14 30 30 15 31 31 16 17 17 18 19 19 10 32 32 11 33 33 22 34 34 23 35 35 24 36 36 25 37 37 38 39 40 39 40 40 41 42 43 42 43 43 26 44 44 26 45 45 27 46 46 27 47 47 23 48 48 25 49 49 120.4184 120.4189 119.1595 116.3741 120.1344 120.1286 119.7369 120.0038 119.9964 119.9997 124.0353 114.9557 121.009 124.0459 114.9539 121.0001 117.9108 121.167 120.922 117.8969 121.1239 120.8691 120.0208 119.987 119.9921 120.0027 122.6672 117.293 120.0107 122.5679 117.389 120.114 120.1214 119.7646 120.1099 120.1289 119.7611 120.0043 121.8022 118.1831 119.9904 121.8347 118.1647 120.1197 122.5075 117.3463 120.1068 121.7941 118.0956 120.1183 122.4138 117.4452 120.1146 121.7875 118.0944 110.7564 111.476 111.1592 109.1365 107.4643 106.6778 111.1221 111.5016 110.7674 106.6468 107.4871 109.1443 120.0052 120.0352 119.9582 120.0033 120.0183 119.9782 120.0007 120.0345 119.9636 119.9998 120.0205 119.9795 120.0004 120.0034 119.9962 120.0054 120.0011 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 9 9 9 21 21 21 9 9 9 20 20 20 6 6 5 5 7 7 8 8 4 4 8 8 4 4 7 7 3 3 11 11 3 3 10 10 2 2 12 12 2 2 7 7 2 2 13 13 2 2 8 8 1 1 15 15 1 1 14 14 4 4 30 30 4 4 31 31 5 5 17 17 5 5 16 16 6 6 19 19 6 6 18 18 12 12 34 34 12 12 35 35 13 13 36 36 13 13 37 37 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 5 5 6 6 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 14 15 14 15 38 39 40 38 39 40 41 42 43 41 42 43 7 12 8 13 10 11 10 11 5 28 5 28 6 29 6 29 14 30 14 30 15 31 15 31 3 28 3 28 16 17 16 17 3 29 3 29 18 19 18 19 10 32 10 32 11 33 11 33 9 32 9 32 9 33 9 33 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 26 44 26 44 26 45 26 45 27 46 27 46 27 47 27 47 23 48 23 48 22 48 22 48 25 49 25 49 24 49 24 49 30.0105 -150.014 -150.6431 29.3324 -79.4704 42.2542 161.1341 101.1751 -137.1004 -18.2204 160.9919 42.1589 -79.6009 -19.6535 -138.4865 99.7537 0.0013 179.9967 -0.0089 179.9903 -29.9874 150.0589 149.9905 -29.9632 179.9904 -0.182 0.0124 179.84 -179.9972 -3.7795 -0.0193 176.1985 -179.9477 -2.2209 0.006 177.7328 179.9555 -2.1716 0.0018 177.8747 -0.0033 -179.8313 -179.9984 0.1735 150.0012 -30.0251 -30.0033 149.9704 0.018 -176.2099 -179.9811 3.791 -149.9942 29.9678 30.0051 -150.033 179.9951 1.1898 0.0196 -178.7857 -179.9873 1.2008 -0.0117 -178.8236 -0.0167 178.8314 -177.8634 0.9847 0.001 178.8561 -177.98 0.875 179.9827 -1.9417 0.0089 178.0845 -179.9821 -0.6743 -0.0083 179.2995 179.9828 1.7628 0.0207 -178.1993 -179.9757 0.724 -0.0136 -179.3139 -0.01 179.5696 -178.183 1.3966 0.0089 179.8637 -179.3242 0.5307 -0.0168 -179.6095 178.29 -1.3028 0.0026 -179.8679 179.3284 -0.5421 0.0105 179.9325 -179.5695 0.3525 -0.0099 -179.9319 -179.8648 0.2131 0.0057 -179.9305 179.5987 -0.3374 0.0014 179.9375 179.872 -0.1919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109444 LenC2= 16901 LenP2D= 51537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.82D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00191 0.00243 0.00650 0.01035 0.01159 0.01649 0.01743 0.01859 0.01951 0.01956 0.01975 0.02001 0.02013 0.02094 0.02101 0.02104 0.02124 0.02141 0.02147 0.02148 0.02151 0.02154 0.02154 0.02156 0.02157 0.02158 0.02158 0.02159 0.02160 0.02164 0.02166 0.02179 0.02183 0.02192 0.02201 0.02222 0.02249 0.02286 0.02321 0.02351 0.02380 0.07031 0.07262 0.07319 0.07530 0.12877 0.14575 0.14939 0.15629 0.15873 0.15945 0.15989 0.15992 0.15993 0.15995 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16019 0.16076 0.16099 0.16128 0.16190 0.16742 0.21608 0.21883 0.21982 0.22003 0.22010 0.22352 0.22692 0.22965 0.23180 0.23469 0.23763 0.24733 0.24789 0.24952 0.24997 0.25025 0.25190 0.28862 0.29277 0.32305 0.33560 0.33915 0.34141 0.34150 0.34237 0.34410 0.34626 0.35128 0.35169 0.35200 0.35211 0.35239 0.35253 0.35255 0.35265 0.35267 0.35272 0.35305 0.35347 0.35616 0.35790 0.35987 0.36355 0.38029 0.38536 0.39457 0.39485 0.41240 0.42135 0.42167 0.42270 0.42517 0.42620 0.43487 0.44515 0.45110 0.45186 0.45943 0.46325 0.46365 0.46449 0.46468 0.46473 0.46509 0.46575 0.47054 0.47297 0.48050 0.48726 0.50632 0.54053 0.54705 0.57375 RFO step: Lambda=-2.63933869D-08. 1 2 0.00086224 0.00000046 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 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.63976 2.77483 2.77480 2.59084 2.59060 2.80437 2.68467 2.68461 2.68823 2.68825 2.67949 2.82488 2.67945 2.82462 2.06611 2.06616 2.70751 2.70746 2.65294 2.07174 2.65292 2.07173 2.68640 2.68631 2.68635 2.68614 2.06638 2.06636 2.66717 2.07030 2.66425 2.06729 2.66716 2.07036 2.66432 2.06729 2.09632 2.09569 2.08107 2.08107 2.09580 2.09622 2.67258 2.07105 2.67421 2.07110 2.67257 2.07103 2.67426 2.07111 2.07093 2.07094 2.09552 2.09570 2.09197 2.07696 2.12095 2.12083 2.04141 2.12248 2.12238 2.03832 2.12369 2.02903 2.13025 2.12403 2.02933 2.12962 2.09970 2.08738 2.09504 2.09946 2.08785 2.09478 2.11848 2.11858 2.04612 2.13066 2.08499 2.06691 2.13071 2.08497 2.06690 2.13034 2.08588 2.06696 2.12965 2.08621 2.06731 2.11028 2.09952 2.07330 2.11026 2.09962 2.07323 2.10804 2.09896 2.07589 2.10858 2.05761 2.11699 2.10792 2.09847 2.07649 2.10834 2.05784 2.11701 1.95234 1.95046 1.91023 1.88340 1.88246 1.88238 1.91017 1.95090 1.95205 1.88250 1.88222 1.88341 2.09908 2.08958 2.09449 2.09946 2.09009 2.09363 2.09894 2.08970 2.09452 2.09942 2.09017 2.09359 2.08420 2.09841 2.10057 2.08439 2.09837 2.10042 0.01003 -3.13148 -3.12849 0.01318 -1.07154 1.04243 3.12639 2.06699 -2.10222 -0.01826 3.12723 1.04288 -1.07122 -0.01130 -2.09565 2.07343 -0.02044 -3.14023 -0.02175 3.14155 -0.51105 2.63107 2.63032 -0.51074 3.12048 -0.07080 -0.02091 3.07101 3.12215 -0.06981 -0.01965 3.07157 -3.13852 -0.03527 0.00257 3.10581 -3.13949 -0.03593 0.00260 3.10617 0.04232 -3.04937 -3.12235 0.06914 -2.84503 0.29204 0.31846 -2.82765 0.04233 -3.04869 -3.12222 0.06994 -2.83561 0.30093 0.32777 -2.81888 -3.13887 0.01718 0.00264 -3.12450 -3.13925 0.01659 0.00242 -3.12493 -0.00523 3.12211 -3.10886 0.01848 -0.00514 3.12242 -3.10908 0.01848 -3.13722 0.03064 0.00885 -3.10648 3.13614 -0.00467 -0.00981 3.13257 -3.13770 0.03064 0.00890 -3.10594 3.13616 -0.00491 -0.01031 3.13180 -0.00160 -3.13496 3.11407 -0.01929 0.00353 -3.13499 -3.13888 0.00578 -0.00126 -3.13463 3.11392 -0.01945 0.00408 -3.13486 -3.13805 0.00619 -0.00485 3.14076 3.12848 -0.00909 0.00390 3.14147 -3.14077 -0.00320 -0.00516 3.14064 3.12819 -0.00919 0.00376 3.14114 -3.14049 -0.00311 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 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0.00033 0.00033 0.00033 0.00006 0.00003 0.00010 -0.00005 -0.00031 -0.00031 -0.00030 -0.00030 0.00008 0.00020 0.00007 0.00019 0.00007 0.00015 0.00008 0.00016 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00015 -0.00027 -0.00011 -0.00023 -0.00132 -0.00130 -0.00136 -0.00133 -0.00017 -0.00025 -0.00002 -0.00010 -0.00092 -0.00094 -0.00106 -0.00109 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00023 -0.00007 -0.00026 0.00008 0.00007 0.00010 0.00010 -0.00003 -0.00012 -0.00001 -0.00010 0.00004 0.00006 0.00002 0.00004 -0.00001 -0.00003 0.00018 0.00015 -0.00005 -0.00006 -0.00005 -0.00006 -0.00002 -0.00003 0.00007 0.00006 0.00000 -0.00003 -0.00002 -0.00005 0.00006 0.00003 0.00008 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00003 0.00005 0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 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0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00041 0.00031 -0.00001 -0.00011 0.00021 0.00021 0.00016 0.00063 0.00062 0.00058 0.00008 0.00018 0.00017 -0.00033 -0.00024 -0.00024 -0.00001 -0.00014 -0.00001 -0.00007 0.00013 0.00013 0.00011 0.00011 0.00002 0.00015 0.00004 0.00018 -0.00004 0.00001 -0.00006 -0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00014 0.00013 0.00000 0.00023 0.00015 0.00010 0.00002 0.00005 -0.00001 0.00011 0.00006 0.00036 0.00040 0.00030 0.00034 -0.00013 -0.00002 -0.00003 0.00007 0.00006 0.00017 -0.00003 0.00008 0.00007 -0.00003 0.00002 -0.00008 0.00007 -0.00005 0.00007 -0.00004 -0.00004 -0.00015 0.00003 -0.00007 0.00002 -0.00011 -0.00005 -0.00019 0.00015 0.00007 0.00011 0.00004 -0.00006 -0.00019 -0.00002 -0.00015 0.00001 0.00000 0.00011 0.00010 0.00003 -0.00006 0.00017 0.00008 -0.00010 0.00005 -0.00002 0.00012 -0.00008 -0.00001 0.00005 0.00012 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00011 0.00007 0.00000 0.00006 -0.00015 -0.00009 0.00009 0.00003 0.00002 -0.00004 0.00002 0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00007 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00005 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00008 -0.00004 0.00012 -0.00003 0.00002 0.00003 0.00003 -0.00009 0.00007 -0.00002 0.00005 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00000 0.00013 -0.00005 -0.00008 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00003 0.00005 -0.00007 0.00005 -0.00004 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00005 -0.00006 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00032 0.00019 -0.00003 -0.00016 0.00046 0.00045 0.00040 0.00080 0.00080 0.00075 0.00035 0.00044 0.00044 0.00000 0.00009 0.00009 0.00005 -0.00012 0.00009 -0.00012 -0.00018 -0.00018 -0.00019 -0.00020 0.00010 0.00036 0.00011 0.00037 0.00003 0.00017 0.00002 0.00016 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00016 -0.00041 0.00002 -0.00023 -0.00109 -0.00114 -0.00126 -0.00131 -0.00013 -0.00026 0.00009 -0.00004 -0.00056 -0.00054 -0.00076 -0.00075 -0.00013 -0.00002 -0.00001 0.00010 0.00008 0.00018 -0.00005 0.00005 0.00004 -0.00006 0.00002 -0.00008 0.00006 -0.00004 0.00006 -0.00004 -0.00009 -0.00038 -0.00004 -0.00032 0.00010 -0.00004 0.00005 -0.00009 0.00012 -0.00005 0.00011 -0.00007 -0.00002 -0.00013 0.00000 -0.00011 0.00000 -0.00003 0.00028 0.00025 -0.00003 -0.00013 0.00012 0.00002 -0.00012 0.00002 0.00005 0.00019 -0.00008 -0.00004 0.00003 0.00008 0.00002 0.00003 0.00006 0.00007 -0.00001 -0.00002 0.00009 0.00008 0.00004 0.00009 -0.00010 -0.00005 0.00006 0.00001 0.00002 -0.00003 2.63979 2.77486 2.77483 2.59083 2.59062 2.80435 2.68464 2.68460 2.68822 2.68822 2.67948 2.82486 2.67946 2.82469 2.06611 2.06614 2.70753 2.70749 2.65294 2.07173 2.65292 2.07173 2.68641 2.68630 2.68638 2.68616 2.06636 2.06633 2.66714 2.07029 2.66425 2.06728 2.66715 2.07034 2.66431 2.06728 2.09633 2.09569 2.08104 2.08104 2.09579 2.09624 2.67259 2.07105 2.67419 2.07111 2.67257 2.07104 2.67423 2.07111 2.07093 2.07094 2.09549 2.09573 2.09196 2.07700 2.12096 2.12078 2.04144 2.12249 2.12236 2.03834 2.12370 2.02905 2.13022 2.12395 2.02929 2.12974 2.09967 2.08739 2.09506 2.09949 2.08775 2.09485 2.11846 2.11864 2.04609 2.13065 2.08496 2.06695 2.13070 2.08494 2.06694 2.13033 2.08589 2.06696 2.12977 2.08616 2.06724 2.11030 2.09950 2.07329 2.11027 2.09961 2.07321 2.10803 2.09895 2.07593 2.10859 2.05760 2.11699 2.10795 2.09852 2.07642 2.10839 2.05780 2.11699 1.95237 1.95047 1.91023 1.88337 1.88250 1.88233 1.91017 1.95088 1.95210 1.88244 1.88227 1.88340 2.09909 2.08959 2.09448 2.09945 2.09010 2.09363 2.09896 2.08970 2.09450 2.09943 2.09018 2.09358 2.08421 2.09841 2.10056 2.08436 2.09838 2.10043 0.01035 -3.13129 -3.12853 0.01302 -1.07108 1.04288 3.12679 2.06780 -2.10142 -0.01752 3.12758 1.04332 -1.07078 -0.01130 -2.09556 2.07352 -0.02039 -3.14034 -0.02166 3.14144 -0.51123 2.63089 2.63013 -0.51094 3.12058 -0.07044 -0.02079 3.07138 3.12219 -0.06964 -0.01963 3.07173 -3.13856 -0.03528 0.00254 3.10581 -3.13951 -0.03594 0.00258 3.10615 0.04217 -3.04978 -3.12232 0.06891 -2.84612 0.29090 0.31720 -2.82897 0.04221 -3.04895 -3.12213 0.06990 -2.83616 0.30038 0.32701 -2.81963 -3.13900 0.01715 0.00263 -3.12440 -3.13918 0.01676 0.00237 -3.12487 -0.00519 3.12206 -3.10884 0.01840 -0.00508 3.12238 -3.10902 0.01844 -3.13730 0.03026 0.00881 -3.10681 3.13624 -0.00471 -0.00976 3.13248 -3.13758 0.03059 0.00901 -3.10601 3.13614 -0.00504 -0.01032 3.13169 -0.00160 -3.13499 3.11435 -0.01904 0.00350 -3.13512 -3.13876 0.00580 -0.00138 -3.13461 3.11397 -0.01926 0.00400 -3.13490 -3.13802 0.00626 -0.00483 3.14079 3.12854 -0.00903 0.00389 3.14145 -3.14068 -0.00312 -0.00512 3.14073 3.12809 -0.00925 0.00382 3.14115 -3.14047 -0.00314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.005305 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.248579e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 9 20 21 5 6 4 7 8 10 11 7 12 8 13 28 29 14 15 14 30 15 31 16 17 18 19 32 33 22 34 23 35 24 36 25 37 38 39 40 41 42 43 26 44 26 45 27 46 27 47 48 49 1.3969 1.4684 1.4684 1.371 1.3709 1.484 1.4207 1.4206 1.4225 1.4226 1.4179 1.4949 1.4179 1.4947 1.0933 1.0934 1.4328 1.4327 1.4039 1.0963 1.4039 1.0963 1.4216 1.4215 1.4216 1.4214 1.0935 1.0935 1.4114 1.0956 1.4099 1.094 1.4114 1.0956 1.4099 1.094 1.1093 1.109 1.1013 1.1013 1.109 1.1093 1.4143 1.096 1.4151 1.096 1.4143 1.0959 1.4152 1.096 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 20 5 4 4 7 3 3 10 2 2 7 2 2 8 3 3 5 3 3 6 1 1 14 4 4 14 4 4 15 5 5 16 6 6 18 9 9 10 9 9 11 12 12 22 12 12 23 13 13 24 13 13 25 1 1 1 38 38 39 1 1 1 41 41 42 16 16 26 17 17 26 18 18 27 19 19 27 22 22 23 24 24 25 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 21 21 6 7 8 8 10 11 11 7 12 12 8 13 13 5 28 28 6 29 29 14 15 15 14 30 30 15 31 31 16 17 17 18 19 19 10 32 32 11 33 33 22 34 34 23 35 35 24 36 36 25 37 37 38 39 40 39 40 40 41 42 43 42 43 43 26 44 44 26 45 45 27 46 46 27 47 47 23 48 48 25 49 49 120.0643 120.0746 119.8609 119.0009 121.5214 121.5145 116.9641 121.6094 121.6033 116.7873 121.6785 116.255 122.0543 121.6977 116.2719 122.0182 120.3042 119.5978 120.0367 120.2902 119.6247 120.022 121.3801 121.3859 117.234 122.078 119.4613 118.4253 122.0805 119.4602 118.4245 122.0597 119.512 118.4278 122.0199 119.5313 118.4482 120.9103 120.2936 118.7911 120.9089 120.2991 118.7871 120.7818 120.2616 118.9399 120.813 117.8922 121.2948 120.775 120.2336 118.974 120.799 117.9054 121.2956 111.861 111.7529 109.4482 107.9107 107.8573 107.8522 109.4448 111.7781 111.8444 107.8595 107.8432 107.9117 120.2685 119.7242 120.0056 120.2903 119.7531 119.9564 120.2602 119.7312 120.0069 120.2881 119.758 119.9537 119.4159 120.2301 120.3536 119.4266 120.2275 120.3454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 21 21 9 9 9 21 21 21 9 9 9 20 20 20 6 6 5 5 7 7 8 8 4 4 8 8 4 4 7 7 3 3 11 11 3 3 10 10 2 2 12 12 2 2 7 7 2 2 13 13 2 2 8 8 1 1 15 15 1 1 14 14 4 4 30 30 4 4 31 31 5 5 17 17 5 5 16 16 6 6 19 19 6 6 18 18 12 12 34 34 12 12 35 35 13 13 36 36 13 13 37 37 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 5 5 6 6 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 14 15 14 15 38 39 40 38 39 40 41 42 43 41 42 43 7 12 8 13 10 11 10 11 5 28 5 28 6 29 6 29 14 30 14 30 15 31 15 31 3 28 3 28 16 17 16 17 3 29 3 29 18 19 18 19 10 32 10 32 11 33 11 33 9 32 9 32 9 33 9 33 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 26 44 26 44 26 45 26 45 27 46 27 46 27 47 27 47 23 48 23 48 22 48 22 48 25 49 25 49 24 49 24 0.5748 -179.4204 -179.2495 0.7553 -61.3947 59.7269 179.1288 118.43 -120.4484 -1.0465 179.1773 59.7525 -61.3766 -0.6474 -120.0722 118.7988 -1.1713 -179.9217 -1.246 179.9978 -29.281 150.7492 150.7063 -29.2634 178.7901 -4.0563 -1.1979 175.9558 178.8863 -3.9996 -1.1258 175.9883 -179.8241 -2.0211 0.147 177.9501 -179.8797 -2.0586 0.1491 177.9703 2.425 -174.7161 -178.8973 3.9616 -163.0084 16.7327 18.2463 -162.0125 2.4254 -174.6772 -178.8901 4.0073 -162.4683 17.2418 18.7799 -161.51 -179.8443 0.9842 0.1511 -179.0204 -179.866 0.9503 0.1386 -179.0451 -0.2998 178.884 -178.1247 1.0591 -0.2943 178.9014 -178.1371 1.0586 -179.7493 1.7555 0.5068 -177.9884 179.6874 -0.2673 -0.562 179.4833 -179.7768 1.7558 0.5101 -177.9573 179.6886 -0.2813 -0.591 179.4391 -0.0919 -179.6199 178.4229 -1.1051 0.2023 -179.6219 -179.8445 0.3313 -0.0719 -179.6008 178.4145 -1.1144 0.2339 -179.6144 -179.7972 0.3545 -0.278 179.9522 179.2487 -0.5211 0.2233 179.9929 -179.9528 -0.1833 -0.2955 179.9457 179.2321 -0.5267 0.2153 179.9738 -179.9367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2808999999998 AuxInfo=1/0/N:20,21,26,27,22,23,24,25,16,17,18,19,10,11,14,15,7,8,4,12,13,3,9,5,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:49NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s1;s4;s4;s5;s6;s9s10;s9s11;s12;s12;s13;s13;s1;s1;s16;s17;s18;s19;s22s23;s24s25;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.441893 0.000000 5.646777 2.795116 0.000000 4.200263 4.241631 1.446515 0.000000 7.814507 1.351865 2.378363 3.711304 0.000000 7.813863 1.351760 2.378292 3.711260 2.297469 0.000000 6.458203 2.417381 1.390494 2.458743 1.385481 2.728542 0.000000 6.457285 2.417539 1.390466 2.458647 2.728782 1.385630 2.405184 0.000000 1.410423 7.031471 4.236355 2.789840 6.422650 6.422218 5.079122 5.078459 0.000000 3.705429 5.084567 2.460786 1.394744 4.270578 4.800433 2.909655 3.673858 2.416104 0.000000 3.705133 5.084652 2.460815 1.394885 4.800727 4.270473 3.674234 2.909347 2.416034 2.415886 0.000000 8.840852 2.357643 3.716241 4.921026 1.443644 3.593192 2.462621 4.171345 7.490689 5.220880 6.092733 0.000000 8.839657 2.357521 3.716126 4.920934 3.593188 1.443630 4.171091 2.462629 7.489901 6.092318 5.220579 4.712546 0.000000 2.429829 6.447990 3.739230 2.415869 5.654643 6.064543 4.282664 4.834172 1.394993 1.394823 2.789650 6.572916 7.283989 0.000000 2.429518 6.448105 3.739335 2.416085 6.065080 5.654347 4.834897 4.282107 1.395113 2.789887 1.394819 7.284818 6.572237 2.416207 0.000000 8.787235 3.591085 4.289823 5.233372 2.461217 4.712991 2.924653 5.046466 7.519772 5.296044 6.427054 1.396565 5.923375 6.528897 7.475765 0.000000 10.080827 2.787194 4.801916 6.091504 2.461395 4.116457 3.677414 4.992174 8.719100 6.414510 7.247332 1.396665 4.927670 7.784746 8.484224 2.416134 0.000000 8.785281 3.590975 4.289572 5.233111 4.712941 2.461220 5.046111 2.924513 7.518447 6.538841 5.155890 5.923374 1.396641 7.571408 6.414971 7.031414 6.257632 0.000000 10.080170 2.786914 4.802035 6.091720 4.116409 2.461370 4.992054 3.677632 8.718793 7.145978 6.527256 4.927488 1.396543 8.397459 7.877654 6.257327 4.738528 2.416052 0.000000 1.449295 9.260919 6.502172 5.090082 8.464524 8.796506 7.079655 7.491261 2.481868 4.284684 4.856477 9.321356 9.931826 2.912792 3.703025 9.073255 10.590908 9.992890 11.135278 0.000000 1.449375 9.259970 6.501538 5.089752 8.796364 8.462914 7.491514 7.077876 2.481944 4.858295 4.281997 9.932249 9.319024 3.705500 2.909191 9.993395 11.135804 9.069209 10.589827 2.499624 0.000000 9.982137 4.734552 5.674039 6.587196 3.739751 5.958381 4.297934 6.403041 8.764506 6.532622 7.798672 2.418913 7.070035 7.706279 8.805279 1.394873 2.789887 8.233882 7.222050 10.146859 11.239830 0.000000 11.137762 4.158045 6.070485 7.287617 3.739894 5.498760 4.841685 6.360408 9.812834 7.468101 8.487415 2.418942 6.259609 8.795553 9.676145 2.789723 1.394987 7.583931 5.954800 11.523914 12.266680 2.415918 0.000000 9.980063 4.734358 5.673867 6.587056 5.958275 3.739744 6.402696 4.297881 8.763190 7.891022 6.419505 7.069920 2.418957 8.886459 7.609822 8.233705 7.222308 1.394867 2.789797 11.239073 10.142687 9.365072 8.489703 0.000000 11.136912 4.157689 6.070613 7.287892 5.498611 3.739873 6.360234 4.841921 9.812457 8.401053 7.565180 6.259270 2.418897 9.600061 8.877782 7.583413 5.954710 2.789710 1.394949 12.265972 11.522510 8.489221 7.072485 2.415907 0.000000 11.093117 4.961163 6.435693 7.500032 4.236776 6.286074 5.090752 6.963674 9.832932 7.519018 8.728261 2.793131 7.213494 8.760825 9.818422 2.415888 2.416219 8.475577 7.093109 11.322261 12.313916 1.394681 1.394975 9.478748 8.265882 0.000000 11.091626 4.960759 6.435644 7.500119 6.285823 4.236689 6.963332 5.090829 9.832095 8.727957 7.518828 7.213109 2.793060 9.817573 8.760083 8.475043 7.093062 2.415863 2.416036 12.313094 11.319479 9.478312 8.265989 1.394722 1.394851 9.385656 0.000000 6.210389 3.389538 2.160734 2.697176 2.153654 3.812184 1.084024 3.396153 4.911672 2.642611 3.998815 2.703786 5.254128 3.925236 4.941263 2.660819 4.007316 6.112376 6.038847 6.621285 7.389037 3.946525 4.955108 7.477104 7.417175 4.930577 8.045642 0.000000 6.209337 3.389290 2.160886 2.697531 3.811928 2.153862 3.395860 1.084775 4.911091 3.989619 2.656316 5.253747 2.704077 4.933283 3.933964 6.118441 6.031842 2.675971 3.997926 7.388374 6.619619 7.481934 7.411363 3.957010 4.947786 8.045225 4.931214 4.306569 0.000000 4.553343 4.943905 2.725892 2.182127 3.957032 4.921667 2.679200 4.017939 3.381443 1.086499 3.417447 4.681229 6.283482 2.125047 3.875093 4.681531 5.822887 6.937462 7.181779 4.904046 5.778853 5.820048 6.772121 8.293832 8.499323 6.770797 8.991173 2.159054 4.535733 0.000000 4.554264 4.942093 2.724266 2.181434 4.920360 3.954840 4.016909 2.676707 3.382375 3.417061 1.086728 6.282433 4.678782 3.875202 2.126291 6.739809 7.365596 4.381321 6.047957 5.777335 4.901287 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-22.4908 11.3354 -0.8833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2808999999998 AuxInfo=1/0/N:20,21,26,27,22,23,24,25,16,17,18,19,10,11,14,15,7,8,4,12,13,3,9,5,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:49NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s1;s4;s4;s5;s6;s9s10;s9s11;s12;s12;s13;s13;s1;s1;s16;s17;s18;s19;s22s23;s24s25;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.632217 0.000000 5.776374 2.855844 0.000000 4.292363 4.339854 1.484011 0.000000 8.024064 1.371014 2.462050 3.830829 0.000000 8.023624 1.370885 2.461832 3.830631 2.362511 0.000000 6.630822 2.435564 1.420666 2.534772 1.417923 2.780396 0.000000 6.630335 2.435662 1.420633 2.534658 2.780737 1.417904 2.422141 0.000000 1.396903 7.235314 4.379471 2.895460 6.645562 6.645127 5.263604 5.263120 0.000000 3.748045 5.227548 2.537494 1.422549 4.427898 4.965374 3.034766 3.785190 2.467824 0.000000 3.748046 5.227880 2.537426 1.422558 4.965854 4.427840 3.785377 3.034419 2.467772 2.423089 0.000000 9.087696 2.434652 3.845903 5.083035 1.494861 3.704479 2.548519 4.274563 7.750726 5.414701 6.302078 0.000000 9.086448 2.434651 3.845330 5.082360 3.704537 1.494727 4.274101 2.547940 7.749524 6.301168 5.413928 4.863034 0.000000 2.467479 6.603339 3.833736 2.472997 5.823220 6.244829 4.419717 4.969021 1.432754 1.403877 2.810380 6.775163 7.507866 0.000000 2.467523 6.603607 3.833700 2.473024 6.245388 5.822997 4.969399 4.419227 1.432725 2.810430 1.403864 7.509024 6.774114 2.446275 0.000000 9.006761 3.735386 4.435915 5.393668 2.551762 4.895687 3.026119 5.197650 7.755334 5.352841 6.726957 1.421582 6.160536 6.607999 7.772126 0.000000 10.410089 2.824514 4.969099 6.310188 2.519711 4.187418 3.806737 5.098416 9.056298 6.774478 7.429943 1.421536 5.004875 8.145208 8.702092 2.442478 0.000000 9.006327 3.733888 4.435025 5.393213 4.894119 2.551129 5.195977 3.025816 7.754792 6.727022 5.351671 6.158453 1.421555 7.772066 6.606899 7.420639 6.357052 0.000000 10.406943 2.826439 4.968214 6.308546 4.189227 2.519765 5.098809 3.805345 9.053420 7.427427 6.772974 5.007461 1.421447 8.699049 8.143020 6.361850 4.793054 2.442636 0.000000 1.468377 9.453498 6.634802 5.186050 8.692332 8.992696 7.281378 7.642253 2.482465 4.282816 4.949862 9.599449 10.152468 2.878993 3.808707 9.306887 10.978167 10.202113 11.413135 0.000000 1.468361 9.453975 6.635051 5.186315 8.993747 8.692075 7.643245 7.280853 2.482580 4.950029 4.283145 10.154442 9.598103 3.808748 2.879341 10.202886 11.417427 9.305869 10.975069 2.541505 0.000000 10.237130 4.884551 5.842802 6.776415 3.843936 6.142800 4.428689 6.566011 9.032920 6.648186 8.108150 2.463051 7.302327 7.837797 9.119013 1.411406 2.820892 8.616009 7.316145 10.433828 11.469874 0.000000 11.490146 4.227495 6.255971 7.525215 3.821496 5.593256 4.993573 6.486343 10.170707 7.837395 8.698903 2.462051 6.356249 9.170261 9.922279 2.820766 1.409861 7.717378 6.000876 11.947674 12.561350 2.443089 0.000000 10.235649 4.883602 5.841735 6.775457 6.141759 3.843414 6.564591 4.427958 9.031439 8.107681 6.646266 7.300898 2.462942 9.118221 7.835714 8.616914 7.311626 1.411403 2.821117 11.468018 10.431454 9.739838 8.605056 0.000000 11.486228 4.229035 6.254860 7.523239 5.594870 3.821395 6.486555 4.991981 10.167160 8.696185 7.835213 6.358731 2.461831 9.918839 9.167266 7.722387 6.000586 2.820825 1.409895 12.556279 11.943466 8.609874 7.105196 2.443241 0.000000 11.418996 5.089091 6.630973 7.733098 4.346406 6.441639 5.251809 7.124205 10.167412 7.790411 9.004503 2.851795 7.393424 9.042205 10.115289 2.450410 2.450087 8.753003 7.169367 11.707517 12.592215 1.414268 1.415131 9.741990 8.346854 0.000000 11.415721 5.089253 6.629665 7.731310 6.441829 4.345943 7.123476 5.250372 10.164381 9.002592 7.787939 7.393853 2.851453 10.112758 9.039144 8.756008 7.166689 2.450299 2.450114 12.588153 11.703520 9.744437 8.344142 1.414261 1.415160 9.569109 0.000000 6.373559 3.415656 2.178998 2.755632 2.181258 3.871414 1.093339 3.419605 5.082247 2.766378 4.081055 2.778138 5.364139 4.060227 5.055694 2.729860 4.149841 6.266575 6.155853 6.844907 7.506660 4.064694 5.126520 7.643976 7.552072 5.099534 8.212263 0.000000 6.373095 3.415576 2.179279 2.755910 3.871767 2.181103 3.419823 1.093364 5.081804 4.081239 2.766081 5.364613 2.777076 5.055531 4.059651 6.268617 6.155126 2.730568 4.146803 7.505537 6.843991 7.645724 7.551540 4.064144 5.123136 8.212988 5.097042 4.336662 0.000000 4.618711 5.046059 2.757241 2.181662 4.064199 5.048792 2.756759 4.085423 3.448854 1.096315 3.423676 4.825599 6.461273 2.153609 3.906257 4.557113 6.233263 7.093661 7.436448 4.895859 5.916395 5.792085 7.185024 8.478140 8.765378 7.005027 9.233979 2.258062 4.591197 0.000000 4.618726 5.046691 2.757115 2.181655 5.049395 4.064403 4.085501 2.756399 3.448799 3.423668 1.096311 6.462153 4.825014 3.906209 2.153585 7.093192 7.439150 4.555040 6.232630 5.916300 4.896275 8.478052 8.768055 5.789307 7.183524 9.235504 7.002509 4.590845 2.257490 4.341944 0.000000 2.723140 7.340612 4.692231 3.448999 6.440786 7.109330 5.060891 5.898498 2.197511 2.155283 3.903437 7.226790 8.418027 1.093481 3.448048 6.853194 8.633450 8.763065 9.546892 2.531152 4.185146 7.975969 9.548457 10.114305 10.799040 9.264481 11.061750 4.527243 6.052902 2.452448 4.999428 0.000000 2.723311 7.340969 4.692109 3.448979 7.109956 6.440546 5.898839 5.060238 2.197534 3.903476 2.155218 8.419246 7.225606 3.448078 1.093468 8.762834 9.550319 6.851506 8.631333 4.185343 2.531745 10.114787 10.802812 7.973117 9.545319 11.064282 9.260903 6.053041 4.526301 4.999464 2.452346 4.371436 0.000000 8.119779 4.104412 4.072916 4.784759 2.785876 5.058649 2.729362 5.065351 6.919608 4.513277 6.165682 2.188802 6.441030 5.695146 7.087655 1.095554 3.441996 7.607735 6.829531 8.327161 9.375966 2.165354 3.915919 8.882912 8.224645 3.434865 9.161225 2.132062 6.077266 3.628167 6.679648 5.850122 8.121215 0.000000 10.656122 2.445238 5.006887 6.436648 2.690498 3.715494 4.074849 4.837204 9.275624 7.107246 7.419503 2.161596 4.265350 8.494293 8.758867 3.424545 1.093961 5.599914 3.909928 11.350046 11.560412 3.914643 2.187868 6.439984 5.039041 3.449303 6.211200 4.646835 5.822887 6.701220 7.271230 9.091999 9.525925 4.335566 0.000000 8.121134 4.101160 4.071623 4.784808 5.055048 2.784478 5.062111 2.729477 6.920586 6.166807 4.512595 6.436468 2.188505 7.089079 5.695128 7.604872 6.822622 1.095587 3.441923 9.377250 8.327947 8.878969 8.217288 2.165751 3.916016 9.155392 3.435055 6.073324 2.136251 6.681152 3.625582 8.123129 5.849396 7.659534 6.168492 0.000000 10.652612 2.449075 5.006290 6.434971 3.719011 2.690971 4.838607 4.073515 9.272478 7.416422 7.106079 4.270453 2.161666 8.755216 8.492274 5.606913 3.913040 3.424729 1.093965 11.555482 11.346911 6.447040 5.042527 3.914870 2.187910 6.216844 3.449345 5.824902 4.643462 7.267600 6.701402 9.521607 9.090300 6.176929 3.054338 4.335414 0.000000 2.144713 9.381577 6.627692 5.239606 8.615985 8.949665 7.236763 7.629506 2.827113 4.212734 5.183428 9.496239 10.110833 2.879234 4.184399 9.156211 10.896300 10.225459 11.313810 1.109324 3.279516 10.271017 11.847803 11.483955 12.461454 11.571552 12.545762 6.811978 7.510303 4.680538 6.194360 2.329379 4.685844 8.144294 11.297783 9.464707 11.414038 0.000000 2.143126 9.359743 6.606369 5.219258 8.477403 9.039137 7.066455 7.746770 2.814108 4.192319 5.165838 9.255473 10.291205 2.863072 4.169387 8.850558 10.636304 10.451583 11.518755 1.108991 3.290356 9.896688 11.520631 11.769802 12.725652 11.191934 12.847331 6.489077 7.753318 4.672994 6.167420 2.329973 4.667687 7.856641 11.083500 9.665162 11.582314 1.793638 0.000000 2.108484 10.504477 7.669015 6.202903 9.769005 9.996500 8.356534 8.625103 3.387617 5.366678 5.828946 10.687916 11.111957 3.964008 4.575829 10.393341 12.061472 11.080913 12.398871 1.101255 2.576959 11.506216 13.031826 12.310320 13.507648 12.784483 13.473770 7.927029 8.418589 5.997107 6.725688 3.619364 4.736607 9.411262 12.421344 10.211735 12.581503 1.786783 1.786455 0.000000 2.108426 10.504817 7.669180 6.203073 9.997304 9.768765 8.625853 8.356106 3.387656 5.828959 5.366975 11.113621 10.686709 4.575714 3.964331 11.081330 12.402890 10.392768 12.058317 2.576836 1.101253 12.311834 13.512479 11.504342 13.027620 13.477555 12.780745 8.419354 7.926414 6.725605 5.997526 4.736198 3.619993 10.210016 12.586193 9.412675 12.417953 3.337688 3.362970 2.135821 0.000000 2.143467 9.360655 6.607426 5.220463 9.040550 8.477916 7.748233 7.066899 2.814849 5.166200 4.194351 10.293281 9.254974 4.169291 2.865369 10.453098 11.522386 8.851689 10.633026 3.288408 1.109049 11.772097 12.729886 9.896298 11.516285 12.851061 11.188759 7.754761 6.489333 6.167329 4.675541 4.666686 2.333669 9.665551 11.586230 7.861038 11.079491 3.759340 4.171837 3.361535 1.786584 0.000000 2.144457 9.382315 6.627595 5.239399 8.951195 8.615339 7.630757 7.235431 2.826867 5.183828 4.211814 10.113648 9.494146 4.184924 2.878000 10.226170 11.319971 9.152480 10.893810 3.281560 1.109273 11.486032 12.468523 10.265827 11.843866 12.551055 11.566281 7.511992 6.809606 6.195059 4.679302 4.686770 2.327189 9.462344 11.421385 8.140696 11.296381 4.163217 3.764548 3.339395 1.786580 1.793655 0.000000 10.374415 5.855454 6.484796 7.247585 4.723772 7.058765 5.085437 7.348489 9.254890 6.911580 8.606602 3.452108 8.279311 7.984084 9.501257 2.174190 3.916798 9.571263 8.344616 10.418569 11.672252 1.095954 3.438242 10.732050 9.652530 2.179795 10.775679 4.529443 8.406781 5.976291 9.085452 7.974403 10.528686 2.485015 5.010491 9.778267 7.483615 10.224474 9.811963 11.467992 12.446607 12.043308 11.732060 0.000000 12.491718 4.863258 7.137942 8.460363 4.692015 6.194519 5.943989 7.222535 11.158446 8.855434 9.577354 3.451358 6.751891 10.200984 10.838227 3.916738 2.173135 8.094642 6.206079 12.992660 13.523147 3.437826 1.095981 8.841836 7.152439 2.180064 8.432274 6.153819 8.255132 8.239261 9.561766 10.612099 11.680377 5.011884 2.522067 8.689349 5.228925 12.907220 12.574577 14.074554 14.492978 13.666732 13.396238 4.346535 0.000000 10.373860 5.853961 6.483830 7.247057 7.057064 4.723215 7.346653 5.085087 9.254206 8.606994 6.909794 8.276874 3.452060 9.501480 7.982349 9.571078 8.338992 2.174254 3.917010 11.671594 10.416814 10.730742 9.646340 1.095943 3.438356 10.771769 2.179793 8.404393 4.530060 9.086558 5.973021 10.529442 7.971593 9.781318 7.475678 2.485710 5.010703 11.731807 12.041749 12.446339 11.466951 9.813116 10.218516 11.708605 9.890056 0.000000 12.486897 4.865698 7.136903 8.458121 6.197163 4.692133 7.223390 5.942274 11.154172 9.574010 8.853082 6.756030 3.451216 10.833964 10.197572 8.101437 6.207757 3.916800 2.173220 13.516911 12.987611 8.848860 7.154702 3.437921 1.095983 8.437382 2.180063 8.256536 6.149839 9.558346 8.237923 11.675569 10.608630 8.698197 5.227320 5.011982 2.522199 13.387404 13.661789 14.486920 14.069352 12.568773 12.903260 9.898544 7.057678 4.346563 0.000000 12.372421 6.156517 7.714025 8.784810 5.442273 7.516398 6.325185 8.219694 11.150394 8.778667 10.064585 3.947685 8.421012 9.992870 11.148395 3.443781 3.444036 9.788503 8.114952 12.595114 13.571411 2.182151 2.184250 10.734495 9.232799 1.095891 10.492216 6.111744 9.308170 7.956058 10.312337 10.151809 12.105257 4.337508 4.359346 10.219674 7.129502 12.450533 12.032604 13.662438 14.432319 13.864054 13.530198 2.514107 2.516195 11.774085 9.238419 0.000000 12.368709 6.156728 7.712657 8.782876 7.516657 5.441813 8.218979 6.323690 11.147005 10.062539 8.775912 8.421566 3.947345 11.145628 9.989418 9.791766 8.112295 3.443685 3.444018 13.566885 12.590485 10.737234 9.230060 2.182119 2.184190 10.492348 1.095893 9.307464 6.109127 10.310756 7.953216 12.102495 10.147721 10.225867 7.123850 4.337818 4.359327 13.524335 13.859981 14.428046 13.658082 12.028782 12.444481 11.778425 9.233102 2.514075 2.516047 11.379020 0.000000 0.2060825 0.0996732 0.0680484 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= 294 294 295 295 295 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109444 LenC2= 16666 LenP2D= 50544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.85D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 291 292 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1073.49765886539 -1073.65178284769 -0.154123982294 -1073.85864766490 -0.206864817211 -1073.85559062439 0.003057040504 -1073.87679583392 -0.021205209532 -1073.87943567820 -0.002639844281 -1073.87952376889 -0.000088090689 -1073.87954125341 -0.000017484515 -1073.87982967210 -0.000288418689 -1073.87985818970 -0.000028517598 -1073.87985162315 0.000006566546 -1073.87985898888 -0.000007365732 -1073.87985924161 -0.000000252727 -1073.87985924226 -0.000000000654 -1073.87985924238 -0.000000000119 -1073.87985924245 -0.000000000068 -1073.87985924 16 1.070183790424e+03 -6.783369732323e+03 2.495274948095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. 2.13698813e+00 -6.03765326e-03 7.70746956e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007722959 0.000262205 0.000125945 -0.003510982 -0.000073749 0.002719471 0.015992680 -0.000025511 -0.001116138 -0.012432699 -0.000103898 0.000511556 -0.010638900 -0.002714225 0.001086825 -0.010533072 0.002876635 -0.000617656 0.002927069 -0.003638114 -0.000871977 0.003178274 0.004353175 -0.000169485 0.041720093 0.000172912 0.000470529 0.016523982 -0.009539339 0.003672432 0.016028274 0.009487445 -0.003073003 0.000183320 -0.005530368 -0.000308155 0.000079117 0.005420966 0.000203108 -0.011533075 -0.018752140 0.005706904 -0.011441671 0.018692067 -0.006170686 0.004507620 -0.013181091 -0.006092508 -0.014789821 0.001100151 0.007473337 0.004626556 0.013141239 -0.005495865 -0.014853296 -0.001349564 0.007480871 0.001623816 -0.002529481 0.003906953 0.001748767 0.002348178 -0.003772946 0.003903605 -0.008143441 -0.004287443 -0.007466125 0.000975500 0.003987636 0.004022641 0.008244029 -0.004135088 -0.007567397 -0.001139924 0.003899531 -0.007959652 -0.012592862 -0.000340978 -0.007886364 0.012658381 -0.000007742 0.002172352 -0.003883091 0.000012171 0.001983986 0.003540868 0.001089407 -0.006603473 -0.001981642 0.001852898 -0.006378160 0.001892644 -0.001992134 0.005545641 -0.002436326 0.001958611 0.005630563 0.002364688 -0.001751633 0.005751312 0.004339781 -0.001760796 0.003449459 0.006854188 -0.000716549 0.005585213 -0.004232329 -0.001842535 0.003479231 -0.006811237 -0.000883494 0.002599294 -0.009271592 0.008110636 -0.004297266 -0.004968578 -0.002705648 0.004365826 0.003305731 -0.001399655 0.004330550 -0.003252825 0.001552499 -0.004411690 0.004804136 0.002451737 0.002866841 0.009247030 -0.008206938 0.002311474 -0.005330825 -0.003191288 -0.005926375 -0.000030684 0.002990075 0.002300325 0.005468911 -0.003013647 -0.005916386 -0.000043726 0.002989127 -0.003798070 -0.005925343 -0.000254765 -0.003770448 0.005931045 -0.000073505 0.041720093 0.007097396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.91034948538 -1073.91086873112 -0.000519245739 -1073.91086900088 -0.000000269765 -1073.91087301771 -0.000004016831 -1073.91105368150 -0.000180663787 -1073.91106650411 -0.000012822612 -1073.91106274229 0.000003761824 -1073.91106692148 -0.000004179190 -1073.91106707500 -0.000000153526 -1073.91106707573 -0.000000000722 -1073.91106707590 -0.000000000177 -1073.91106707596 -0.000000000061 -1073.91106708 12 1.068252795632e+03 -6.692632693816e+03 2.450991936201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.901989 -9.901548 -9.901530 -9.901229 -9.901216 -9.901072 -9.901056 -9.898866 -9.898824 -9.893000 -9.892909 -0.874885 -0.858234 -0.776540 -0.773776 -0.766446 -0.732468 -0.714066 -0.684637 -0.678375 -0.674069 -0.667729 -0.665751 -0.663248 -0.645696 -0.612044 -0.580782 -0.569528 -0.547142 -0.542090 -0.535027 -0.531375 -0.511979 -0.506977 -0.484848 -0.469346 -0.452851 -0.448057 -0.436407 -0.429056 -0.425279 -0.422088 -0.406056 -0.398718 -0.396663 -0.386190 -0.385530 -0.379999 -0.374599 -0.373482 -0.372907 -0.372489 -0.365518 -0.364519 -0.358697 -0.356192 -0.347996 -0.330766 -0.326960 -0.326332 -0.322192 -0.310978 -0.301736 -0.298807 -0.293940 -0.293595 -0.287861 -0.274836 -0.259180 -0.236139 -0.226359 -0.219964 -0.219607 -0.211477 -0.196172 -0.193675 -0.167206 -0.070933 -0.068215 -0.036312 -0.035067 -0.029484 -0.028864 0.009777 0.010184 0.062394 0.073532 0.076440 0.081547 0.087602 0.098602 0.100028 0.111179 0.112606 0.118330 0.119366 0.126845 0.133051 0.134385 0.136524 0.138912 0.139463 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AuxInfo=1/0/N:20,21,26,27,22,23,24,25,16,17,18,19,10,11,14,15,7,8,4,12,13,3,9,5,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:49NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s1;s4;s4;s5;s6;s9s10;s9s11;s12;s12;s13;s13;s1;s1;s16;s17;s18;s19;s22s23;s24s25;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000093126 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C25H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2808999999998 0 1 AuxInfo=1/0/N:20,21,26,27,22,23,24,25,16,17,18,19,10,11,14,15,7,8,4,12,13,3,9,5,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:49NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s1;s4;s4;s5;s6;s9s10;s9s11;s12;s12;s13;s13;s1;s1;s16;s17;s18;s19;s22s23;s24s25;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26991.inp" -scrdir="/scratch/" chk=000093126-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093126 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000033 0.000010 0.039383 0.007776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.178254e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2099.4768778697 314 736 314 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2808999999998 AuxInfo=1/0/N:20,21,26,27,22,23,24,25,16,17,18,19,10,11,14,15,7,8,4,12,13,3,9,5,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:49NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s1;s4;s4;s5;s6;s9s10;s9s11;s12;s12;s13;s13;s1;s1;s16;s17;s18;s19;s22s23;s24s25;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.632217 0.000000 5.776373 2.855844 0.000000 4.292364 4.339854 1.484010 0.000000 8.024064 1.371014 2.462050 3.830829 0.000000 8.023623 1.370885 2.461832 3.830630 2.362510 0.000000 6.630822 2.435564 1.420666 2.534772 1.417923 2.780395 0.000000 6.630336 2.435662 1.420633 2.534658 2.780737 1.417903 2.422141 0.000000 1.396903 7.235314 4.379470 2.895461 6.645563 6.645126 5.263604 5.263120 0.000000 3.748046 5.227548 2.537494 1.422549 4.427897 4.965374 3.034766 3.785190 2.467825 0.000000 3.748046 5.227880 2.537425 1.422558 4.965854 4.427840 3.785377 3.034419 2.467771 2.423088 0.000000 9.087696 2.434652 3.845904 5.083034 1.494861 3.704479 2.548520 4.274564 7.750726 5.414701 6.302079 0.000000 9.086447 2.434652 3.845331 5.082360 3.704537 1.494727 4.274101 2.547940 7.749524 6.301167 5.413928 4.863034 0.000000 2.467479 6.603340 3.833736 2.472998 5.823220 6.244828 4.419717 4.969021 1.432754 1.403878 2.810380 6.775163 7.507866 0.000000 2.467522 6.603607 3.833700 2.473025 6.245388 5.822997 4.969399 4.419228 1.432724 2.810431 1.403865 7.509025 6.774115 2.446275 0.000000 9.006761 3.735386 4.435915 5.393667 2.551762 4.895686 3.026119 5.197649 7.755334 5.352840 6.726957 1.421582 6.160536 6.607999 7.772126 0.000000 10.410089 2.824513 4.969100 6.310187 2.519711 4.187417 3.806737 5.098415 9.056298 6.774478 7.429943 1.421535 5.004876 8.145208 8.702092 2.442478 0.000000 9.006326 3.733887 4.435025 5.393212 4.894118 2.551129 5.195976 3.025815 7.754792 6.727022 5.351671 6.158452 1.421554 7.772066 6.606899 7.420638 6.357051 0.000000 10.406943 2.826439 4.968214 6.308545 4.189226 2.519765 5.098809 3.805344 9.053420 7.427427 6.772974 5.007461 1.421446 8.699049 8.143020 6.361850 4.793054 2.442636 0.000000 1.468378 9.453498 6.634802 5.186050 8.692332 8.992696 7.281378 7.642253 2.482465 4.282815 4.949861 9.599449 10.152468 2.878992 3.808707 9.306886 10.978167 10.202113 11.413135 0.000000 1.468361 9.453976 6.635051 5.186316 8.993747 8.692075 7.643245 7.280854 2.482581 4.950030 4.283146 10.154443 9.598103 3.808748 2.879341 10.202886 11.417428 9.305870 10.975069 2.541506 0.000000 10.237130 4.884551 5.842802 6.776414 3.843936 6.142800 4.428689 6.566011 9.032920 6.648186 8.108149 2.463051 7.302327 7.837797 9.119013 1.411406 2.820891 8.616008 7.316144 10.433827 11.469875 0.000000 11.490147 4.227495 6.255972 7.525215 3.821497 5.593256 4.993574 6.486343 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4.335414 0.000000 2.144714 9.381577 6.627692 5.239606 8.615985 8.949665 7.236764 7.629507 2.827114 4.212735 5.183428 9.496240 10.110833 2.879234 4.184399 9.156211 10.896300 10.225459 11.313810 1.109324 3.279517 10.271017 11.847804 11.483955 12.461454 11.571552 12.545762 6.811977 7.510304 4.680539 6.194361 2.329379 4.685844 8.144294 11.297783 9.464707 11.414038 0.000000 2.143126 9.359744 6.606369 5.219258 8.477404 9.039137 7.066455 7.746771 2.814108 4.192319 5.165838 9.255474 10.291205 2.863072 4.169387 8.850559 10.636305 10.451583 11.518755 1.108990 3.290356 9.896689 11.520632 11.769802 12.725652 11.191935 12.847331 6.489077 7.753319 4.672994 6.167420 2.329972 4.667687 7.856642 11.083500 9.665162 11.582314 1.793638 0.000000 2.108485 10.504477 7.669015 6.202904 9.769005 9.996499 8.356535 8.625104 3.387617 5.366679 5.828946 10.687916 11.111957 3.964008 4.575828 10.393341 12.061472 11.080913 12.398871 1.101255 2.576959 11.506216 13.031827 12.310320 13.507649 12.784484 13.473771 7.927028 8.418590 5.997107 6.725689 3.619364 4.736607 9.411261 12.421343 10.211735 12.581504 1.786783 1.786454 0.000000 2.108427 10.504817 7.669180 6.203074 9.997304 9.768765 8.625853 8.356107 3.387657 5.828960 5.366975 11.113622 10.686709 4.575715 3.964331 11.081330 12.402891 10.392768 12.058317 2.576837 1.101253 12.311834 13.512479 11.504342 13.027620 13.477556 12.780745 8.419354 7.926414 6.725606 5.997527 4.736199 3.619993 10.210016 12.586193 9.412675 12.417954 3.337689 3.362970 2.135821 0.000000 2.143467 9.360655 6.607426 5.220463 9.040550 8.477916 7.748233 7.066900 2.814849 5.166201 4.194351 10.293282 9.254974 4.169292 2.865369 10.453098 11.522386 8.851689 10.633026 3.288409 1.109049 11.772097 12.729887 9.896298 11.516286 12.851062 11.188759 7.754760 6.489334 6.167329 4.675541 4.666686 2.333670 9.665551 11.586230 7.861039 11.079492 3.759340 4.171836 3.361535 1.786584 0.000000 2.144456 9.382315 6.627594 5.239399 8.951195 8.615338 7.630757 7.235431 2.826867 5.183828 4.211814 10.113648 9.494146 4.184923 2.878000 10.226169 11.319970 9.152480 10.893810 3.281560 1.109274 11.486032 12.468522 10.265827 11.843866 12.551055 11.566281 7.511991 6.809606 6.195058 4.679303 4.686770 2.327190 9.462343 11.421384 8.140696 11.296381 4.163217 3.764547 3.339396 1.786581 1.793656 0.000000 10.374415 5.855454 6.484796 7.247584 4.723772 7.058765 5.085437 7.348489 9.254890 6.911579 8.606601 3.452108 8.279311 7.984084 9.501257 2.174190 3.916798 9.571263 8.344616 10.418568 11.672252 1.095955 3.438242 10.732050 9.652530 2.179796 10.775679 4.529444 8.406782 5.976291 9.085452 7.974402 10.528685 2.485015 5.010490 9.778267 7.483614 10.224474 9.811963 11.467991 12.446607 12.043308 11.732059 0.000000 12.491718 4.863258 7.137943 8.460362 4.692015 6.194519 5.943989 7.222535 11.158446 8.855434 9.577354 3.451357 6.751892 10.200984 10.838228 3.916738 2.173135 8.094642 6.206080 12.992659 13.523148 3.437825 1.095980 8.841837 7.152440 2.180063 8.432274 6.153819 8.255132 8.239261 9.561766 10.612099 11.680376 5.011884 2.522067 8.689350 5.228925 12.907220 12.574578 14.074554 14.492978 13.666732 13.396237 4.346535 0.000000 10.373860 5.853961 6.483829 7.247056 7.057063 4.723215 7.346653 5.085086 9.254206 8.606993 6.909794 8.276874 3.452059 9.501480 7.982349 9.571078 8.338991 2.174254 3.917010 11.671593 10.416814 10.730741 9.646340 1.095942 3.438355 10.771769 2.179794 8.404393 4.530059 9.086557 5.973020 10.529442 7.971593 9.781318 7.475678 2.485709 5.010703 11.731806 12.041748 12.446339 11.466951 9.813116 10.218516 11.708604 9.890056 0.000000 12.486897 4.865699 7.136904 8.458121 6.197163 4.692134 7.223391 5.942274 11.154172 9.574010 8.853083 6.756030 3.451216 10.833965 10.197573 8.101437 6.207757 3.916800 2.173221 13.516912 12.987612 8.848860 7.154703 3.437922 1.095983 8.437382 2.180063 8.256537 6.149839 9.558346 8.237923 11.675570 10.608630 8.698197 5.227320 5.011982 2.522199 13.387405 13.661790 14.486920 14.069353 12.568773 12.903260 9.898544 7.057678 4.346563 0.000000 12.372421 6.156517 7.714026 8.784809 5.442274 7.516398 6.325185 8.219694 11.150395 8.778667 10.064585 3.947685 8.421013 9.992870 11.148396 3.443782 3.444037 9.788503 8.114953 12.595114 13.571411 2.182151 2.184250 10.734496 9.232799 1.095891 10.492217 6.111745 9.308171 7.956058 10.312337 10.151809 12.105257 4.337509 4.359346 10.219674 7.129502 12.450534 12.032605 13.662438 14.432319 13.864055 13.530198 2.514107 2.516195 11.774085 9.238420 0.000000 12.368709 6.156728 7.712657 8.782876 7.516656 5.441814 8.218980 6.323690 11.147005 10.062539 8.775913 8.421566 3.947345 11.145628 9.989419 9.791766 8.112295 3.443685 3.444018 13.566885 12.590485 10.737233 9.230060 2.182120 2.184190 10.492348 1.095893 9.307464 6.109126 10.310756 7.953216 12.102495 10.147721 10.225867 7.123850 4.337819 4.359328 13.524335 13.859981 14.428046 13.658082 12.028783 12.444481 11.778425 9.233102 2.514075 2.516047 11.379020 0.000000 C25H22N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2808999999998 AuxInfo=1/0/N:20,21,26,27,22,23,24,25,16,17,18,19,10,11,14,15,7,8,4,12,13,3,9,5,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:49NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s1;s4;s4;s5;s6;s9s10;s9s11;s12;s12;s13;s13;s1;s1;s16;s17;s18;s19;s22s23;s24s25;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2060825 0.0996732 0.0680484 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= 21321 NPrTT= 109444 LenC2= 16666 LenP2D= 50544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.85D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 291 292 292 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1073.56228326859 -1073.69190066900 -0.129617400411 -1073.87323306205 -0.181332393051 -1073.60655727288 0.266675789166 -1073.88065661905 -0.274099346171 -1073.91047443346 -0.029817814403 -1073.91082718678 -0.000352753327 -1073.91088330932 -0.000056122535 -1073.91104814816 -0.000164838846 -1073.91106490069 -0.000016752523 -1073.91105430101 0.000010599676 -1073.91106758690 -0.000013285892 -1073.91106799093 -0.000000404030 -1073.91106799469 -0.000000003756 -1073.91106799480 -0.000000000108 -1073.91106799487 -0.000000000072 -1073.91106799490 -0.000000000031 -1073.91106799 17 1.068252790699e+03 -6.692632579837e+03 2.450991843273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 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= 640000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 1.35D+03 2.37D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 3.29D+02 2.71D+00. 147 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.11D+00 1.10D-01. 147 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 4.12D-04 2.00D-03. 106 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 8.83D-08 1.93D-05. 16 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.22D-11 2.70D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 5.22D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 712 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 496.619 0.049 377.302 -0.223 -17.873 132.022 885.978 0.023 709.028 -0.774 -58.287 220.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7489.900S 2017-06-19T16:37:09.000+02:00 -14.03089 -13.98257 -9.95054 -9.93896 -9.93892 -9.93764 -9.93763 -9.92438 -9.90902 -9.90900 -9.90719 -9.90568 -9.90564 -9.90204 -9.90201 -9.90200 -9.90199 -9.90155 -9.90153 -9.90123 -9.90122 -9.90107 -9.90106 -9.89887 -9.89882 -9.89300 -9.89291 -0.87489 -0.85824 -0.77654 -0.77378 -0.76645 -0.73247 -0.71407 -0.68464 -0.67837 -0.67407 -0.66773 -0.66575 -0.66325 -0.64570 -0.61204 -0.58078 -0.56953 -0.54714 -0.54209 -0.53503 -0.53138 -0.51198 -0.50698 -0.48485 -0.46935 -0.45285 -0.44806 -0.43641 -0.42906 -0.42528 -0.42209 -0.40606 -0.39872 -0.39666 -0.38619 -0.38553 -0.38000 -0.37460 -0.37348 -0.37291 -0.37249 -0.36552 -0.36452 -0.35870 -0.35619 -0.34800 -0.33077 -0.32696 -0.32633 -0.32219 -0.31098 -0.30174 -0.29881 -0.29394 -0.29360 -0.28786 -0.27484 -0.25918 -0.23614 -0.22636 -0.21996 -0.21961 -0.21148 -0.19617 -0.19368 -0.16721 -0.07093 -0.06822 -0.03631 -0.03507 -0.02948 -0.02886 0.00978 0.01018 0.06239 0.07353 0.07644 0.08155 0.08760 0.09860 0.10003 0.11118 0.11261 0.11833 0.11937 0.12684 0.13304 0.13438 0.13652 0.13891 0.13946 0.14279 0.14750 0.15209 0.15477 0.15578 0.17212 0.17550 0.17683 0.18943 0.19015 0.19595 0.20779 0.20798 0.20908 0.20944 0.21727 0.21786 0.21887 0.22586 0.22681 0.22922 0.23062 0.25053 0.25595 0.25648 0.26241 0.26876 0.27907 0.28026 0.28380 0.28736 0.29136 0.30039 0.30380 0.30390 0.31487 0.31598 0.31858 0.32092 0.32755 0.32883 0.33765 0.33800 0.33890 0.34145 0.34312 0.34899 0.34934 0.35715 0.35729 0.36948 0.36989 0.37009 0.37195 0.37447 0.38129 0.38173 0.38649 0.38715 0.39400 0.40257 0.40390 0.40530 0.40820 0.41123 0.41486 0.41641 0.42303 0.42618 0.42717 0.43127 0.43251 0.43658 0.44084 0.44093 0.44935 0.45315 0.46821 0.47261 0.47740 0.49525 0.49698 0.50012 0.50292 0.51294 0.51436 0.53186 0.53482 0.55827 0.56166 0.57306 0.58737 0.59128 0.60114 0.60235 0.60887 0.61712 0.62373 0.63076 0.63507 0.63933 0.65622 0.66107 0.66940 0.67292 0.67340 0.68331 0.68964 0.70793 0.71057 0.72924 0.74553 0.74678 0.75289 0.78852 0.81436 0.81459 0.83708 0.88316 0.89345 0.90478 0.91107 0.92019 0.93229 0.94357 0.95174 0.95286 0.96479 0.97126 0.97342 0.99753 1.00607 1.00756 1.01357 1.02706 1.04170 1.04310 1.04745 1.06261 1.06303 1.06781 1.08345 1.09464 1.09806 1.12320 1.12915 1.14021 1.15560 1.16414 1.17898 1.18550 1.20533 1.21561 1.23139 1.25823 1.27794 1.27909 1.29900 1.31546 1.32164 1.33541 1.36687 1.39772 1.42073 1.46551 1.48851 1.50080 1.51723 1.55038 22.26670 22.40817 22.41536 22.49795 22.51828 22.54430 22.54922 22.56203 22.56488 22.56644 22.57872 22.60677 22.62467 22.62866 22.68496 22.69209 22.69545 22.70907 22.73701 22.74193 22.75096 22.77040 22.79335 22.79401 22.81169 31.54459 31.58049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.151783 -0.080742 0.391054 0.353968 0.032511 0.032556 -0.463911 -0.464511 0.403176 -0.412394 -0.412269 0.327058 0.326953 -0.373100 -0.373138 -0.377319 -0.379735 -0.377428 -0.379995 -0.646123 -0.646081 -0.248992 -0.233328 -0.248904 -0.233354 -0.241609 -0.241509 0.233801 0.234204 0.230918 0.230837 0.236415 0.236398 0.220277 0.274777 0.220686 0.274361 0.234831 0.236075 0.218153 0.218147 0.236009 0.234882 0.222584 0.224699 0.222619 0.224707 0.226786 0.226780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.151783 -0.080742 0.391054 0.353968 0.032511 0.032556 -0.230110 -0.230306 0.403176 -0.181476 -0.181432 0.327058 0.326953 -0.136685 -0.136740 -0.157043 -0.104958 -0.156742 -0.105634 0.042937 0.042957 -0.026408 -0.008629 -0.026285 -0.008647 -0.014823 -0.014728 0.00000 2.46936124e+00 7.57816241e-04 1.53296593e-03 4.96618578e+02 4.87598498e-02 3.77302098e+02 -2.23436073e-01 -1.78730488e+01 1.32021988e+02 -5.3631 -4.9998 0.0004 0.0006 0.0010 0.1209 21.4427 28.1300 31.1135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3526 28.0145 31.1029 32.9634 44.3450 67.2067 73.3187 81.4257 110.3473 112.3175 141.1713 164.9874 195.6682 208.3779 217.3946 219.3013 231.5610 259.1623 275.2787 293.1594 341.1528 376.1416 401.8899 403.6918 415.4792 419.1060 435.4575 459.7666 472.2788 477.6201 521.7527 557.7392 568.5250 614.8381 616.3910 621.4525 626.2123 641.8066 644.2294 649.6075 698.7051 699.6056 727.2789 734.7596 736.2267 783.3446 783.7276 804.9074 814.7149 817.9913 827.1682 852.4830 852.9409 886.7410 888.8746 932.2354 932.6755 941.7298 942.5315 950.5777 961.1062 980.9497 981.2839 989.0740 989.1575 992.1478 1001.1898 1002.4164 1014.3630 1026.0657 1042.5986 1056.0166 1078.6923 1081.0599 1083.1606 1108.4692 1110.0186 1125.9200 1136.1220 1166.5506 1170.0465 1170.8100 1187.4268 1189.6558 1209.5907 1247.3720 1250.4432 1260.9995 1297.9382 1307.6609 1311.2221 1324.2339 1357.4692 1360.5526 1362.1386 1375.6251 1381.9768 1397.4104 1406.2764 1427.8232 1440.0577 1443.3053 1444.0872 1459.2425 1464.4800 1475.1699 1486.0182 1489.3360 1494.6754 1507.7428 1527.5138 1532.8228 1558.2794 1583.1479 1587.3370 1591.0379 1612.3304 1612.9996 1633.9683 2939.8259 2947.5508 3006.0560 3008.6376 3096.7596 3106.5902 3121.5000 3121.5842 3126.6511 3128.7951 3130.5444 3130.6193 3143.4183 3143.6270 3156.5396 3157.2427 3158.7683 3160.4640 3162.2097 3166.4379 3169.6161 3169.8381 3.7743 3.5869 3.2222 4.6925 4.9892 5.1552 5.0584 2.4585 4.2358 2.3641 2.3617 3.1763 5.3846 1.1518 4.2242 3.4314 2.4744 5.0765 5.4405 4.5621 4.6097 4.3984 2.9877 2.8328 5.1699 2.9649 3.5647 3.8018 3.7936 3.7162 2.6290 4.4309 4.1552 6.1048 6.3731 4.4543 6.7916 5.8687 3.6674 6.5076 1.6744 1.6437 5.4679 2.7607 3.2092 1.9397 2.0274 1.2770 6.1959 2.1909 4.2873 1.2670 1.2624 1.8648 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