Gaussian 09 GINC-KIMIK2035 CBGUSER 000262928 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 294.2447999999998 0 1 AuxInfo=1/0/N:19,20,24,23,5,6,22,15,16,12,13,21,17,14,18,10,9,4,11,7,8,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:49NNN2C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s2s3;;s8;s3s7;s4;s4;s9s10;s9s12;s9s13;s7;s17;s5;s6;s11;s18s21;s10;s18;s5;s5;s6;s6;s2;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19529.inp" -scrdir="/scratch/" chk=000262928.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262928 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 13 13 14 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 23 24 24 24 4 5 6 7 8 29 8 11 12 13 19 25 26 20 27 28 11 17 10 14 15 16 14 23 21 15 30 16 31 32 33 34 18 35 22 24 36 37 38 39 40 41 22 42 43 44 45 46 47 48 49 1.4105 1.4862 1.4914 1.4048 1.4297 1.0008 1.3473 1.4093 1.4173 1.4186 1.5295 1.1154 1.1136 1.5296 1.1142 1.1124 1.4388 1.4046 1.4711 1.4676 1.4037 1.4059 1.3466 1.4954 1.4081 1.3912 1.0867 1.3897 1.087 1.0994 1.0901 1.091 1.3904 1.0835 1.427 1.4953 1.0955 1.0983 1.0953 1.0966 1.0982 1.0945 1.3826 1.0888 1.0885 1.097 1.1029 1.0985 1.0997 1.0972 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 4 4 5 7 7 8 8 1 1 12 1 1 1 19 19 25 1 1 1 20 20 27 2 2 11 2 2 3 14 14 15 8 8 14 3 3 7 4 4 15 4 4 16 9 9 10 9 9 12 9 9 13 7 7 18 17 17 22 5 5 5 36 36 37 6 6 6 39 39 40 11 11 22 18 18 21 10 10 10 44 44 45 18 18 18 47 47 48 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 6 6 8 29 29 11 12 13 13 19 25 26 25 26 26 20 27 28 27 28 28 11 17 17 3 10 10 15 16 16 14 23 23 7 21 21 15 30 30 16 31 31 10 32 32 12 33 33 13 34 34 18 35 35 22 24 24 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 21 43 43 44 45 46 45 46 46 47 48 49 48 49 49 119.8888 119.7231 114.7548 106.7744 126.2575 126.9665 106.3567 120.8101 120.6025 118.4497 113.6669 108.4987 107.8719 110.1097 110.3588 106.0206 109.8444 110.9653 110.0445 110.1606 109.9131 105.8444 105.7095 132.2765 122.014 111.4328 122.1671 126.3992 121.5688 119.6253 118.7898 119.2905 116.2675 124.4327 109.7265 130.6102 119.6633 120.3849 120.4348 119.1789 120.4063 120.4603 119.1319 125.4384 114.4113 120.1443 120.9991 119.4928 119.5039 120.9639 119.4902 119.5442 117.068 120.9967 121.9353 121.2515 120.3896 118.3589 112.0555 111.5143 111.1797 106.8683 107.5093 107.4608 111.5008 111.4537 111.2458 106.4393 108.0338 107.9503 118.0278 119.7619 122.2104 121.9755 118.3806 119.6439 111.7682 111.3131 111.8666 106.8822 108.5559 106.1649 111.1463 112.9158 111.1488 107.0611 107.2129 107.0612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 29 29 7 7 29 29 11 11 8 8 1 1 13 13 1 1 12 12 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 2 2 17 17 2 2 11 11 2 2 3 3 15 15 16 16 14 14 16 16 14 14 15 15 8 8 23 23 8 8 8 14 14 14 3 3 7 7 4 4 30 30 4 4 31 31 7 7 35 35 17 17 24 24 17 17 17 22 22 22 11 11 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 11 11 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 17 17 17 17 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 23 23 23 23 23 23 21 21 21 21 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 22 22 22 22 12 13 12 13 19 25 26 19 25 26 20 27 28 20 27 28 11 17 11 17 3 10 3 10 2 10 7 21 15 30 15 30 16 31 16 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 21 3 21 18 35 18 35 14 23 14 23 10 32 10 32 12 33 12 33 13 34 13 34 9 32 9 32 44 45 46 44 45 46 22 42 22 42 9 33 9 33 9 34 9 34 22 24 22 24 21 43 21 43 47 48 49 47 48 49 18 43 18 43 -14.5912 169.7411 -166.7558 17.5765 -75.0987 47.7539 162.1887 78.3799 -158.7675 -44.3327 -98.0957 23.9552 140.7652 108.3784 -129.5707 -12.7607 0.0243 -179.9824 179.5959 -0.4108 -0.0013 179.6727 -179.5689 0.105 -0.0229 -179.68 0.0384 -179.912 -175.026 4.5403 0.7331 -179.7006 175.5982 -3.9499 -0.17 -179.7181 -62.3895 57.3622 177.2716 175.6468 -64.6014 55.3079 58.945 178.6967 -61.394 -60.6437 58.1471 178.6824 176.8277 -64.3816 56.1538 60.5743 179.3651 -60.0996 -0.0391 179.9176 179.9667 -0.0765 -179.9505 0.0436 0.0419 -179.964 -154.8409 26.2178 24.782 -154.1593 -56.4467 124.4511 125.0357 -54.0665 -178.6452 0.6087 -0.1156 179.1383 179.2452 -1.2253 0.6864 -179.7841 179.7538 -1.1917 -1.3972 177.6573 -79.4085 161.1551 42.5623 101.7109 -17.7254 -136.3182 -179.9938 0.0104 0.0598 -179.936 -0.5956 -179.8494 179.8327 0.5789 -0.5417 179.929 179.0123 -0.5169 0.006 179.9962 -179.9881 0.0021 -0.0206 179.9738 179.989 -0.0165 -120.2852 0.049 120.3851 59.7052 -179.9606 -59.6244 -0.0135 179.9921 179.9822 -0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18915 NPrTT= 95845 LenC2= 14058 LenP2D= 43394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.02D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00324 0.00375 0.00474 0.00582 0.00638 0.00818 0.00887 0.01247 0.01360 0.01513 0.01518 0.01580 0.01729 0.01753 0.01788 0.01801 0.01811 0.01913 0.01938 0.01971 0.02029 0.02030 0.02049 0.02082 0.02119 0.02127 0.02138 0.02144 0.02175 0.02219 0.02338 0.03094 0.03485 0.04038 0.04076 0.05370 0.05385 0.05537 0.05555 0.05589 0.05608 0.07033 0.07148 0.07225 0.07304 0.09530 0.09569 0.12977 0.13129 0.15489 0.15835 0.15973 0.15992 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16015 0.16048 0.16087 0.16093 0.16121 0.16272 0.16441 0.21758 0.22009 0.22341 0.22484 0.22958 0.23019 0.23474 0.23756 0.24137 0.24241 0.24641 0.24784 0.24979 0.25028 0.25047 0.25125 0.27225 0.29131 0.29540 0.31932 0.32221 0.32306 0.32504 0.32735 0.32825 0.33019 0.33122 0.33606 0.33718 0.33744 0.33786 0.33857 0.33888 0.33970 0.33993 0.34049 0.34150 0.34197 0.34274 0.34393 0.34462 0.34714 0.34957 0.34978 0.34997 0.35197 0.35325 0.35517 0.35655 0.36005 0.38587 0.39287 0.40381 0.40631 0.41650 0.42010 0.42180 0.43168 0.43709 0.44229 0.45160 0.45477 0.46118 0.46572 0.47320 0.47569 0.48219 0.50294 0.53695 0.59355 RFO step: Lambda=-1.32386157D-07. 1 2 3 0.00147503 0.00000129 0.00000000 0.00000068 0.00000020 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.64513 2.78962 2.79045 2.64605 2.67216 1.92217 2.56470 2.65528 2.70942 2.71033 2.92456 2.08980 2.09137 2.92419 2.08984 2.09107 2.71787 2.66367 2.77252 2.76389 2.70045 2.70067 2.61118 2.87493 2.67477 2.65257 2.06694 2.64812 2.06649 2.07854 2.06689 2.07345 2.67380 2.07136 2.70751 2.87273 2.08827 2.08590 2.09022 2.08829 2.08572 2.09012 2.66046 2.06773 2.07325 2.09528 2.08206 2.09219 2.09139 2.08621 2.09136 2.12250 2.12271 2.03797 1.88792 2.20229 2.19268 1.84559 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-0.00014 -0.00004 -0.00020 -0.00010 -0.00045 -0.00015 -0.00039 -0.00008 -0.00061 -0.00072 -0.00050 -0.00068 -0.00079 -0.00057 -0.00019 -0.00008 0.00000 0.00011 0.00008 -0.00003 0.00035 0.00024 0.00011 0.00001 0.00012 0.00003 0.00010 0.00019 -0.00006 0.00004 -0.00002 -0.00003 -0.00011 -0.00012 -0.00067 -0.00066 -0.00069 -0.00058 -0.00057 -0.00060 -0.00003 -0.00003 -0.00014 -0.00013 2.64530 2.78955 2.79038 2.64608 2.67212 1.92214 2.56479 2.65524 2.70943 2.71024 2.92469 2.08983 2.09135 2.92422 2.08985 2.09107 2.71796 2.66361 2.77251 2.76381 2.70049 2.70063 2.61114 2.87490 2.67470 2.65253 2.06689 2.64811 2.06649 2.07855 2.06684 2.07345 2.67388 2.07132 2.70737 2.87272 2.08823 2.08585 2.09018 2.08826 2.08571 2.09012 2.66051 2.06772 2.07322 2.09522 2.08208 2.09215 2.09137 2.08619 2.09136 2.12260 2.12239 2.03819 1.88793 2.20223 2.19271 1.84558 2.12343 2.12387 2.03579 1.98421 1.91089 1.88200 1.92299 1.90766 1.85090 1.98341 1.91215 1.88124 1.92294 1.90845 1.85048 1.82437 2.31755 2.14127 1.93693 2.13939 2.20683 2.19755 2.06258 2.02219 2.04997 2.05028 2.18253 1.92996 2.27339 2.07984 2.12112 2.09879 2.06281 2.11271 2.10291 2.06754 2.28233 2.00927 1.99146 2.13177 2.09251 2.05708 2.14184 2.06865 2.07250 2.05546 2.12832 2.09940 2.08961 2.10586 2.08772 1.93302 1.93931 1.92979 1.88098 1.88694 1.89203 1.93305 1.93910 1.92944 1.88165 1.88733 1.89154 2.06331 2.09765 2.12223 2.13688 2.06565 2.08065 1.96520 1.93292 1.94295 1.87931 1.87938 1.85950 1.94300 1.94873 1.94307 1.87878 1.86742 1.87910 0.09769 -3.05944 -3.04704 0.07902 -1.51909 0.63984 2.64614 1.62549 -2.49876 -0.49245 -1.49973 0.65952 2.66556 1.63887 -2.48507 -0.47903 0.00145 -3.13964 3.11743 -0.02367 0.00021 3.13276 -3.11595 0.01661 -0.00181 -3.13394 0.00277 -3.13979 -3.12708 0.04777 0.02930 -3.07903 -3.13849 0.01119 -0.01169 3.13799 -1.03645 1.05361 -3.12775 3.09439 -1.09874 1.00309 1.06711 -3.12601 -1.02419 -1.03619 1.05459 -3.12777 3.09363 -1.09877 1.00205 1.06645 -3.12596 -1.02513 -0.00263 3.13981 3.13853 -0.00222 -3.14119 -0.00077 0.00098 3.14139 -3.09527 0.07556 0.03584 -3.07652 -0.39768 2.76224 2.79051 -0.33275 -3.12219 -0.04684 -0.02625 3.04910 -3.13920 -0.01918 0.04434 -3.11882 3.09255 -0.06722 -0.08072 3.04269 -1.49124 2.68668 0.62127 1.68204 -0.42322 -2.48864 -3.13856 0.00194 0.00200 -3.14068 -0.01010 -3.08674 3.09889 0.02225 -0.02607 3.13714 3.10760 -0.01238 0.00040 3.14128 -3.14004 0.00084 -0.00054 3.14119 -3.14143 0.00030 -2.10341 -0.00309 2.09770 1.03748 3.13780 -1.04460 -0.00069 3.14076 -3.14118 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000015 0.005800 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.537715e-07 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 13 13 14 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 23 24 24 24 4 5 6 7 8 29 8 11 12 13 19 25 26 20 27 28 11 17 10 14 15 16 14 23 21 15 30 16 31 32 33 34 18 35 22 24 36 37 38 39 40 41 22 42 43 44 45 46 47 48 49 1.3997 1.4762 1.4766 1.4002 1.414 1.0172 1.3572 1.4051 1.4338 1.4342 1.5476 1.1059 1.1067 1.5474 1.1059 1.1065 1.4382 1.4096 1.4672 1.4626 1.429 1.4291 1.3818 1.5213 1.4154 1.4037 1.0938 1.4013 1.0935 1.0999 1.0937 1.0972 1.4149 1.0961 1.4328 1.5202 1.1051 1.1038 1.1061 1.1051 1.1037 1.106 1.4079 1.0942 1.0971 1.1088 1.1018 1.1071 1.1067 1.104 1.1067 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 4 4 5 7 7 8 8 1 1 12 1 1 1 19 19 25 1 1 1 20 20 27 2 2 11 2 2 3 14 14 15 8 8 14 3 3 7 4 4 15 4 4 16 9 9 10 9 9 12 9 9 13 7 7 18 17 17 22 5 5 5 36 36 37 6 6 6 39 39 40 11 11 22 18 18 21 10 10 10 44 44 45 18 18 18 47 47 48 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 6 6 8 29 29 11 12 13 13 19 25 26 25 26 26 20 27 28 27 28 28 11 17 17 3 10 10 15 16 16 14 23 23 7 21 21 15 30 30 16 31 31 10 32 32 12 33 33 13 34 34 18 35 35 22 24 24 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 21 43 43 44 45 46 45 46 46 47 48 49 48 49 49 121.6104 121.622 116.767 108.17 126.182 125.6314 105.7447 121.6516 121.7009 116.6416 113.6808 109.4764 107.8351 110.1849 109.3034 106.053 113.6491 109.5507 107.7774 110.182 109.351 106.022 104.5294 132.785 122.6856 110.9773 122.5687 126.452 125.9059 118.1794 115.8652 117.4546 117.4795 125.0422 110.5784 130.2536 119.168 121.531 120.2473 118.1947 121.0497 120.4882 118.4605 130.7571 115.1318 114.1036 122.1415 119.8892 117.8646 122.7161 118.5247 118.7478 117.7699 121.9396 120.2904 119.7243 120.665 119.6107 110.7525 111.12 110.5752 107.7681 108.1094 108.4032 110.7599 111.1004 110.5512 107.812 108.1296 108.3774 118.2158 120.1845 121.5996 122.4362 118.3456 119.2182 112.597 110.7414 111.3217 107.6759 107.6766 106.5555 111.3242 111.653 111.3286 107.647 106.9956 107.6674 -DE/DX = 0.0001|-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 = 0.0001|-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 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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 29 29 7 7 29 29 11 11 8 8 1 1 13 13 1 1 12 12 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 2 2 17 17 2 2 11 11 2 2 3 3 15 15 16 16 14 14 16 16 14 14 15 15 8 8 23 23 8 8 8 14 14 14 3 3 7 7 4 4 30 30 4 4 31 31 7 7 35 35 17 17 24 24 17 17 17 22 22 22 11 11 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 11 11 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 17 17 17 17 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 23 23 23 23 23 23 21 21 21 21 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 22 22 22 12 13 12 13 19 25 26 19 25 26 20 27 28 20 27 28 11 17 11 17 3 10 3 10 2 10 7 21 15 30 15 30 16 31 16 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 21 3 21 18 35 18 35 14 23 14 23 10 32 10 32 12 33 12 33 13 34 13 34 9 32 9 32 44 45 46 44 45 46 22 42 22 42 9 33 9 33 9 34 9 34 22 24 22 24 21 43 21 43 47 48 49 47 48 49 18 43 18 5.7123 -175.2019 -174.5779 4.5079 -87.1757 36.5176 151.4724 93.101 -143.2056 -28.2508 -85.9816 37.7418 152.6675 93.7416 -142.535 -27.6094 0.1267 -179.8435 178.7068 -1.2633 -0.0508 179.4694 -178.6408 0.8794 -0.0512 -179.5485 0.1341 -179.9312 -179.1816 2.7396 1.6886 -176.3902 -179.8034 0.6607 -0.6741 179.7901 -59.3527 60.3963 -179.1732 177.34 -62.911 57.5195 61.1763 -179.0747 -58.6442 -59.3431 60.4531 -179.178 177.2775 -62.9264 57.4425 61.1252 -179.0787 -58.7097 -0.1629 179.8941 179.811 -0.1319 -179.9709 -0.0472 0.0635 179.9871 -177.3537 4.3249 2.0893 -176.232 -22.8284 158.2398 159.8455 -19.0863 -178.8907 -2.6919 -1.51 174.6888 -179.855 -1.0964 2.5517 -178.6896 177.2162 -3.8432 -4.6028 174.3377 -85.4067 153.977 35.6247 96.4128 -24.2035 -142.5558 -179.8155 0.116 0.1145 -179.954 -0.5837 -176.8559 177.5332 1.261 -1.4999 179.7441 178.0451 -0.7109 0.0171 179.9711 -179.9078 0.0461 -0.03 179.9783 -179.9845 0.0238 -120.4781 -0.1391 120.2289 59.476 179.8149 -59.817 -0.0377 179.9539 -179.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2447999999998 AuxInfo=1/0/N:19,20,24,23,5,6,22,15,16,12,13,21,17,14,18,10,9,4,11,7,8,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:49NNN2C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s2s3;;s8;s3s7;s4;s4;s9s10;s9s12;s9s13;s7;s17;s5;s6;s11;s18s21;s10;s18;s5;s5;s6;s6;s2;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.057538 0.000000 8.649056 2.295007 0.000000 1.410464 7.700539 7.245512 0.000000 1.486191 9.726853 9.561211 2.507457 0.000000 1.491401 10.100604 9.426445 2.509904 2.507848 0.000000 10.249924 1.404810 2.329219 8.865698 10.977072 11.215358 0.000000 8.007103 1.429681 1.347337 6.617960 8.805520 8.943210 2.275250 0.000000 4.239302 5.007444 4.426237 2.831154 5.155094 5.155874 6.084684 3.828155 0.000000 6.582015 2.539210 2.516310 5.209790 7.370639 7.572053 3.683109 1.471104 2.501820 0.000000 10.005657 2.266755 1.409345 8.600521 10.865300 10.821119 1.438799 2.207052 5.771339 3.644584 0.000000 2.458884 6.854249 6.728447 1.417338 2.895418 3.807799 8.087252 5.929138 2.432565 4.511453 7.999117 0.000000 2.457442 7.349554 6.539972 1.418593 3.808270 2.898631 8.391742 6.118157 2.432811 4.812374 7.939056 2.436581 0.000000 5.706712 3.711511 2.970575 4.298504 6.591883 6.582678 4.677306 2.432267 1.467607 1.346623 4.306113 3.782953 3.766984 0.000000 3.726913 5.492483 5.392910 2.437029 4.285978 4.943314 6.706210 4.563563 1.403684 3.175452 6.632616 1.391230 2.797272 2.506225 0.000000 3.725278 6.099018 5.159614 2.437082 4.942696 4.286113 7.070888 4.808255 1.405947 3.591745 6.562627 2.797582 1.389728 2.484052 2.418240 0.000000 11.589393 2.569311 3.661911 10.214720 12.263347 12.589494 1.404641 3.664654 7.456487 5.030930 2.487152 9.378573 9.781696 6.064603 8.000900 8.469603 0.000000 12.578733 3.752518 4.189213 11.182729 13.322417 13.493445 2.384005 4.584578 8.370619 6.034889 2.800123 10.427965 10.635360 6.924909 9.040110 9.279267 1.390357 0.000000 2.524520 10.135687 9.879775 3.230139 1.529526 3.233619 11.322678 9.203224 5.592381 7.847103 11.160473 3.416696 4.445439 6.956395 4.685920 5.471497 12.595132 13.603502 0.000000 2.472416 10.536981 9.898127 3.377989 3.471112 1.529618 11.660736 9.400492 5.798916 8.029565 11.284416 4.675992 3.503269 7.169571 5.720308 4.818481 13.026337 13.939773 4.536154 0.000000 11.180283 3.600792 2.559775 9.775816 12.089160 11.905197 2.461340 3.591202 6.962534 4.991981 1.408098 9.250827 9.018089 5.506674 7.900475 7.629949 2.880490 2.457113 12.328206 12.371463 0.000000 12.386295 4.144737 3.754633 10.979043 13.235696 13.174585 2.770010 4.548274 8.149560 6.011320 2.392489 10.363706 10.288044 6.682465 8.988712 8.903609 2.455177 1.426965 13.474381 13.633437 1.382611 0.000000 6.480995 2.954094 3.767138 5.235651 7.132469 7.609117 4.306201 2.519453 3.043529 1.495424 4.662396 4.411568 5.100605 2.515356 3.245847 4.135152 5.482363 6.667901 7.804156 7.918581 6.055337 6.901806 0.000000 14.010821 5.061213 5.684323 12.620830 14.712206 14.956412 3.770468 6.024841 9.822136 7.453034 4.294119 11.819226 12.108603 8.387055 10.432520 10.759395 2.504477 1.495289 14.984253 15.396262 3.798273 2.509806 7.973702 0.000000 2.122429 9.200767 9.287677 2.709521 1.115370 3.420215 10.505443 8.406265 4.990358 6.964015 10.533042 2.600079 4.104955 6.358985 3.926265 5.043053 11.740394 12.867629 2.180963 4.172749 11.816127 12.894325 6.546158 14.215707 0.000000 2.112996 10.690755 10.541341 3.389939 1.113621 2.630323 11.958367 9.777214 6.126854 8.325201 11.855005 3.923400 4.567445 7.577215 5.310478 5.798527 13.243861 14.317241 2.182833 3.264740 13.083758 14.236467 8.003038 15.706733 1.780393 0.000000 2.157481 9.878668 8.971346 2.637882 3.317362 1.114162 10.900513 8.635069 4.892411 7.346964 10.377222 3.993531 2.561614 6.237527 4.925048 3.861629 12.293943 13.108935 3.723887 2.180787 11.377017 12.684754 7.597870 14.589749 4.211725 3.635873 0.000000 2.144555 11.024097 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10.883878 4.316324 2.195844 4.323244 12.323275 10.161733 6.694411 8.752012 12.180348 4.269909 5.677684 8.054102 5.556734 6.683944 13.604526 14.683185 1.106098 5.397588 13.384985 14.562093 8.406133 16.086156 2.523494 2.517477 5.007917 3.912538 10.963631 3.499274 6.122179 8.770361 5.838901 7.695838 13.850104 1.790108 1.792412 0.000000 2.807172 11.178659 10.412839 3.771204 3.227855 2.197254 12.253246 10.008960 6.318091 8.703930 11.790499 4.891354 4.199885 7.679548 6.020868 5.481105 13.626788 14.516188 4.568770 1.105076 12.819987 14.126646 8.784974 15.999568 3.671789 2.668697 3.110206 2.536223 11.314259 5.132549 3.859260 8.071804 6.912378 6.053474 14.080491 4.636028 5.293525 5.149685 0.000000 2.820113 9.996319 9.005274 3.174941 3.900289 2.200543 10.960823 8.753851 5.198545 7.565230 10.375566 4.449477 2.990106 6.442128 5.281977 4.141662 12.343085 13.134429 5.215124 1.103715 11.318545 12.648466 7.891831 14.628197 4.277050 3.817517 2.564461 3.105284 10.254832 5.054254 2.433730 6.672648 6.297557 4.510012 12.884431 5.289065 5.638480 6.034654 1.784817 0.000000 3.477715 11.618309 10.515600 4.308338 4.327274 2.195327 12.556503 10.336750 6.676623 9.156141 11.899841 5.673354 4.261513 7.965127 6.682662 5.543787 13.953185 14.702168 5.394515 1.106044 12.782689 14.144892 9.517254 16.209612 5.017304 3.921317 2.522404 2.517980 11.900782 6.125981 3.508180 8.125422 7.693340 5.859436 14.527061 5.140586 6.029668 6.152705 1.790303 1.792001 0.000000 11.038844 4.425535 2.876301 9.690525 12.134432 11.572070 3.458010 4.131528 6.955242 5.398168 2.181301 9.393796 8.699292 5.603795 8.141192 7.332817 3.983898 3.485012 12.564492 11.939367 1.094193 2.189443 6.682866 4.741853 11.976969 13.034013 10.971001 12.539063 5.416195 10.266985 9.108964 4.811087 8.204674 6.682815 5.080007 12.902828 11.812412 13.464345 12.674723 11.104231 12.486903 0.000000 13.280887 5.245952 4.704651 11.901163 14.278422 13.922949 3.878963 5.607238 9.052495 7.054316 3.418579 11.434713 11.014854 7.617150 10.098166 9.622818 3.444576 2.179237 14.674925 14.286275 2.166484 1.097116 8.041848 2.728116 14.015175 15.210242 13.377568 14.890768 6.028925 12.214413 11.504117 7.012289 9.964684 9.061470 4.351396 15.092643 13.865454 15.505552 14.959274 13.431470 14.886115 2.516864 0.000000 7.128926 3.244564 4.353012 5.889977 7.445012 8.401179 4.604338 3.068559 3.692292 2.200044 5.113619 4.671836 6.036100 3.177776 3.420206 5.117902 5.665919 6.942327 7.733206 9.014605 6.511577 7.280163 1.108775 8.190239 6.814002 8.442787 8.420453 9.177232 2.830695 4.905927 7.083673 4.110275 2.553486 5.683420 5.711252 8.542058 6.915607 8.219138 9.243158 8.472867 10.012532 7.117984 8.358169 0.000000 6.095362 3.969822 4.639078 4.874843 6.484032 7.319936 5.331570 3.444814 2.891900 2.171554 5.625636 3.798144 4.997637 2.744406 2.645486 4.185040 6.508290 7.733327 7.100229 7.698133 7.019027 7.930443 1.101777 9.052390 5.789238 7.375970 7.449025 8.177589 3.709995 4.170810 6.008704 3.794680 2.140810 4.807942 6.645576 7.940019 6.479082 7.627481 7.858027 7.071892 8.711718 7.500028 8.991604 1.784697 0.000000 7.821442 2.631481 4.031816 6.552413 8.251172 8.997084 3.991380 2.709277 4.173579 2.182915 4.634542 5.514258 6.490438 3.402933 4.255230 5.459104 4.993228 6.298196 8.819309 9.330635 6.029713 6.712444 1.107140 7.514807 7.552794 9.145804 9.044666 9.886895 2.140054 5.892779 7.448836 4.208281 3.671631 5.831164 5.001023 9.646113 8.136959 9.331839 9.526864 8.623777 10.308972 6.711879 7.799622 1.789030 1.770547 0.000000 14.780833 5.773649 6.251305 13.382924 15.624098 15.584948 4.471237 6.675255 10.473400 8.105097 4.866903 12.720359 12.660321 9.015438 11.328964 11.264321 3.287708 2.181598 16.074807 15.875508 4.208258 2.868770 8.669776 1.106715 15.185144 16.555414 15.189061 16.572051 6.186891 13.378584 13.270681 8.677834 11.001702 10.851221 3.539710 16.641430 15.259006 16.792933 16.409111 14.986049 16.580423 4.967691 2.777528 8.940095 9.645620 8.104473 0.000000 14.466242 5.176522 6.224379 13.074565 15.168160 15.407184 4.058688 6.328532 10.183028 7.675190 4.903086 12.247096 12.525730 8.758232 10.844025 11.157130 2.656040 2.183623 15.526375 15.794400 4.670691 3.479414 7.990302 1.103977 14.659400 16.137119 15.086235 16.349785 5.346667 12.784079 13.254504 8.611791 10.359035 10.910562 2.408843 16.159996 14.663593 16.159244 16.258695 14.963652 16.583398 5.635661 3.803555 8.084540 9.014100 7.382406 1.784476 0.000000 14.742493 5.772687 6.250285 13.346758 15.544268 15.586987 4.470548 6.673949 10.446873 8.101117 4.867020 12.621146 12.687696 9.000575 11.227512 11.300887 3.286314 2.181643 15.826610 16.046096 4.210117 2.871131 8.684453 1.106701 15.149929 16.534617 15.146719 16.514408 6.180203 13.227624 13.342654 8.670054 10.832329 10.947837 3.537734 16.358274 14.933869 16.531160 16.614774 15.234473 16.764200 4.970113 2.781472 8.755556 9.738815 8.262909 1.779219 1.784698 0.000000 0.8951931 0.0645900 0.0616771 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= 269 269 269 269 269 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 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= 18915 NPrTT= 95845 LenC2= 13958 LenP2D= 42964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.17D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 266 267 267 267 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -977.690530648799 -977.858145191232 -0.167614542433 -978.039260483936 -0.181115292704 -977.148972930175 0.890287553760 -978.050034789276 -0.901061859101 -978.151003321764 -0.100968532487 -978.152175503528 -0.001172181765 -978.152283294921 -0.000107791393 -978.152347920056 -0.000064625135 -978.152460073309 -0.000112153254 -978.152459619759 0.000000453550 -978.152460483065 -0.000000863306 -978.152460555687 -0.000000072622 -978.152460583846 -0.000000028159 -978.152460586418 -0.000000002572 -978.152460586477 -0.000000000059 -978.152460586563 -0.000000000086 -978.152460587 17 9.738027163449e+02 -5.924676248367e+03 2.146615904236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31065855e+00 -1.02093322e-01 1.33782417e+00 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008236673 0.014638753 -0.004671625 -0.002106486 0.003262620 -0.030034866 -0.000309846 0.001325766 -0.003374812 0.016024955 -0.006408355 0.003641836 -0.002923871 -0.012792193 0.004433658 -0.003858376 0.000195815 0.002160723 0.005666777 -0.000769715 0.000041970 -0.005404626 0.001177772 0.006258444 -0.011332675 -0.000776990 -0.001621155 -0.023792072 -0.001350572 0.004445786 0.010346247 -0.001799642 0.010610064 0.003879086 0.001336571 0.003876403 0.004992918 -0.001009938 -0.003618763 0.012450520 0.009814562 -0.017708080 -0.001449750 0.000087183 0.006398968 -0.001413823 0.002308485 -0.006747869 0.014634702 -0.001744262 0.003044937 -0.009527352 0.002038472 -0.006328262 -0.001911411 0.005946468 0.000099225 0.000794566 -0.004680066 -0.002599201 0.015434763 0.000196587 -0.008268775 -0.010957936 -0.000271954 0.005441171 0.009695913 -0.008559768 0.005868284 -0.010623755 0.000186544 0.003292797 0.005132150 0.000522355 -0.004759120 -0.004138027 0.001784308 -0.000881214 0.001922423 -0.000217855 0.004889742 -0.003863179 -0.001453469 0.002202222 0.004146767 -0.002912552 0.014619203 0.000836314 0.002032767 0.003449343 0.001430544 -0.002669590 -0.002818384 -0.006142844 -0.003318603 0.000552660 -0.002152840 0.001949549 0.002538704 -0.001894190 -0.000924992 -0.002732561 -0.003942750 -0.001173565 0.007592535 0.004300727 0.000065230 -0.005271469 -0.004482013 0.000484527 0.000117761 0.003615817 0.001946272 0.005927822 0.003279610 -0.000111846 0.004631625 -0.004241189 -0.000559060 -0.000951126 0.004845686 -0.001462845 -0.006675801 0.000512064 0.000741715 -0.003654236 -0.004546274 0.000954468 -0.002951331 -0.001129583 0.001900123 0.007937265 0.000463779 0.002342199 0.000237982 -0.005115922 -0.002550792 0.000536185 -0.003380541 -0.002498803 -0.002438982 0.000866588 -0.000923439 0.004507385 -0.002868259 0.003701754 -0.001247067 0.030034866 0.006253618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.168601137641 -978.168615512323 -0.000014374682 -978.168615373230 0.000000139093 -978.168615575999 -0.000000202769 -978.168615589384 -0.000000013385 -978.168615592951 -0.000000003567 -978.168615593219 -0.000000000268 -978.168615593229 -0.000000000010 -978.168615593 8 9.730763726998e+02 -5.888470081437e+03 2.128886387422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.15910 0.83117 0.80793 0.72282 0.93966 1.21113 0.94014 0.04169 0.43781 0.06413 1.15914 0.83107 0.82579 0.74820 0.97245 1.14929 0.99747 0.13028 0.47115 0.20191 1.15977 0.83028 0.88359 0.76777 0.96177 0.90390 1.05154 0.01882 0.30065 0.18105 1.17441 0.81406 0.76572 0.32843 0.83197 0.79463 0.93838 -0.09939 0.16705 -0.15783 1.17432 0.81428 0.73332 0.63726 0.90151 0.89873 0.83205 0.17355 0.10730 0.12625 1.17432 0.81428 0.73342 0.63682 0.90172 0.89962 0.83085 0.17259 0.10794 0.12416 1.17432 0.81395 0.76122 0.29439 0.88265 0.82967 0.88648 -0.11423 0.20661 -0.02737 1.17443 0.81395 0.77442 0.35098 0.89594 0.81836 0.82991 -0.07764 0.21994 0.12817 1.17432 0.81394 0.75045 0.42105 0.90894 0.80555 0.90128 -0.13527 0.18333 -0.28722 1.17433 0.81390 0.74425 0.42214 0.89140 0.81153 0.89208 -0.00803 0.20911 -0.20212 1.17433 0.81393 0.76090 0.41152 0.86457 0.82315 0.91430 -0.03986 0.22472 0.07924 1.17430 0.81404 0.74315 0.54169 0.92157 0.81571 0.90064 0.08046 0.27314 0.12952 1.17430 0.81405 0.74267 0.54988 0.92244 0.81325 0.90338 0.07577 0.27211 0.12084 1.17437 0.81387 0.74920 0.61851 0.91149 0.74678 0.95118 0.02075 0.23675 0.17958 1.17439 0.81392 0.75031 0.57714 0.92418 0.76782 0.91644 0.07127 0.24011 0.16111 1.17440 0.81394 0.75121 0.57978 0.92756 0.75502 0.92085 0.11630 0.24298 0.15688 1.17431 0.81407 0.74128 0.55814 0.89862 0.81217 0.92809 0.15256 0.27017 0.23354 1.17442 0.81407 0.75640 0.38554 0.89500 0.76848 0.90608 -0.14411 0.20538 -0.25345 1.17426 0.81437 0.72656 0.67981 0.92533 0.86301 0.91681 0.23306 0.11817 0.21023 1.17426 0.81437 0.72649 0.68011 0.92562 0.86323 0.91664 0.23328 0.11880 0.20930 1.17437 0.81406 0.75020 0.55241 0.91459 0.76528 0.93761 0.00873 0.24244 0.18717 1.17438 0.81409 0.74858 0.55018 0.92157 0.78351 0.90906 0.13350 0.26216 0.06428 1.17418 0.81426 0.71970 0.75240 0.93712 0.91570 0.87857 0.25976 0.22079 0.17414 1.17420 0.81431 0.72285 0.73532 0.87880 0.92320 0.92685 0.16439 0.23204 0.25237 0.51590 0.25784 0.51639 0.26187 0.51576 0.25833 0.51645 0.26281 0.49249 0.19772 0.51875 0.25663 0.51841 0.25501 0.50992 0.22517 0.52015 0.23999 0.51622 0.25087 0.51575 0.24980 0.51010 0.27233 0.51049 0.24988 0.50898 0.27687 0.51015 0.27343 0.51042 0.24775 0.50894 0.27638 0.51386 0.24227 0.51620 0.25972 0.50750 0.26162 0.50940 0.22838 0.51227 0.28138 0.50844 0.26311 0.51212 0.26856 0.50843 0.26304 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.155581 -0.486759 -0.059138 0.442562 -0.398570 -0.395720 0.292309 0.071539 0.463629 0.251404 -0.026816 -0.394231 -0.388703 -0.402478 -0.396678 -0.438917 -0.582946 0.492191 -0.661611 -0.662095 -0.346835 -0.361307 -0.846634 -0.824342 0.226258 0.221736 0.225907 0.220744 0.309792 0.224617 0.226579 0.264902 0.239852 0.232904 0.234451 0.217565 0.239634 0.214157 0.216420 0.241834 0.214682 0.243869 0.224077 0.230878 0.262217 0.206357 0.228449 0.219318 0.228528 0.00000 1.84534018e+00 -1.15368274e-01 1.29108973e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6904 -0.2932 3.2816 5.7319 -98.1128 -151.0974 -128.2140 0.8602 -9.6159 0.1931 27.6952 -25.2893 -2.4059 0.8602 -9.6159 0.1931 133.2580 61.8191 -2.7779 -7.3049 17.7218 9.0399 -20.8015 16.2516 -1.0889 17.9675 -18157.4213 -537.2770 -1352.3374 -81.5726 -22.2724 -85.1997 -107.4571 -3.4826 -102.6488 -3780.9588 -3449.8287 -337.2276 -37.5381 6.3315 -21.7161 0 -978.1686156 7.637E-9 2.143E-5 20.5907241,-18.8019892,-1.7887349,0.6395577,-7.1491663,0.1435964 C01 [X(C21H25N3)] 1.8453402 -0.1153683 1.2910897 @ 0.000066618 -0.000073050 -0.000003362 0.000002815 0.000014168 0.000016805 0.000002129 0.000045108 0.000025943 -0.000080980 0.000031627 -0.000031864 0.000009116 0.000041731 -0.000009608 -0.000003566 0.000001428 0.000010196 0.000011020 -0.000006313 0.000000587 -0.000014556 -0.000060359 -0.000007211 0.000020977 0.000019624 0.000003771 0.000051762 -0.000004115 -0.000045192 0.000024846 0.000007560 -0.000027155 -0.000010544 0.000004058 0.000021436 0.000043645 -0.000009081 0.000002431 -0.000085827 -0.000026864 0.000037382 0.000001978 0.000011601 0.000000788 -0.000006690 -0.000013351 0.000006900 -0.000019319 -0.000016914 0.000016698 -0.000001629 -0.000003761 -0.000014968 0.000016352 0.000002382 -0.000011716 -0.000002702 0.000006396 0.000005535 0.000001340 -0.000007666 0.000019268 -0.000024235 -0.000011898 0.000002729 -0.000028200 0.000071708 -0.000039229 0.000039893 0.000000167 -0.000004960 0.000021303 -0.000003230 0.000014100 -0.000009396 0.000004561 -0.000005531 0.000010832 -0.000011798 0.000001198 0.000001206 0.000005572 -0.000008261 -0.000017299 0.000042347 0.000007699 -0.000017114 -0.000001563 -0.000017587 0.000007738 -0.000001448 0.000001123 0.000027131 -0.000000956 -0.000006679 0.000003902 0.000003805 -0.000003851 -0.000004661 -0.000009537 0.000003924 0.000006827 0.000008445 -0.000001544 -0.000005795 0.000003766 -0.000002576 -0.000000757 0.000002857 -0.000009957 -0.000006989 0.000008291 -0.000005030 -0.000003014 -0.000002889 0.000010852 -0.000013431 -0.000005732 0.000006422 -0.000005049 -0.000017362 0.000004164 0.000004106 -0.000014004 -0.000005063 0.000007560 -0.000007091 -0.000001121 -0.000000687 -0.000002954 -0.000007737 -0.000004814 -0.000017381 0.000025291 0.000012209 -0.000014915 0.000015871 -0.000007619 0.000000855 0.000003168 -0.000011210 0.000001704 0.000002017 -0.000009221 0.000004470 0.000003903 294.2447999999998 AuxInfo=1/0/N:19,20,24,23,5,6,22,15,16,12,13,21,17,14,18,10,9,4,11,7,8,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:49NNN2C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s2s3;;s8;s3s7;s4;s4;s9s10;s9s12;s9s13;s7;s17;s5;s6;s11;s18s21;s10;s18;s5;s5;s6;s6;s2;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000262928 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 294.2447999999998 0 1 AuxInfo=1/0/N:19,20,24,23,5,6,22,15,16,12,13,21,17,14,18,10,9,4,11,7,8,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:49NNN2C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s2s3;;s8;s3s7;s4;s4;s9s10;s9s12;s9s13;s7;s17;s5;s6;s11;s18s21;s10;s18;s5;s5;s6;s6;s2;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13873.inp" -scrdir="/scratch/" chk=000262928-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 000262928 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000146 0.000050 0.075641 0.024723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.527652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1808.3386927565 290 676 290 86 86 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 0 294.2447999999998 AuxInfo=1/0/N:19,20,24,23,5,6,22,15,16,12,13,21,17,14,18,10,9,4,11,7,8,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:49NNN2C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s2s3;;s8;s3s7;s4;s4;s9s10;s9s12;s9s13;s7;s17;s5;s6;s11;s18s21;s10;s18;s5;s5;s6;s6;s2;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.323045 0.000000 8.633411 2.283755 0.000000 1.399743 7.941912 7.240847 0.000000 1.476204 9.999829 9.589879 2.510882 0.000000 1.476642 10.331199 9.385153 2.511410 2.514573 0.000000 10.434648 1.400232 2.337412 9.038249 11.204364 11.349971 0.000000 8.157148 1.414045 1.357180 6.760354 8.955020 9.080368 2.279264 0.000000 4.313499 5.095715 4.359442 2.913787 5.238270 5.242756 6.134987 3.857751 0.000000 6.800911 2.526983 2.522024 5.417006 7.531788 7.810144 3.682482 1.467153 2.585971 0.000000 10.022641 2.244913 1.405111 8.626945 10.945238 10.789930 1.438237 2.202544 5.729879 3.636818 0.000000 2.474110 7.086097 6.744666 1.433765 2.928686 3.832715 8.284965 6.046975 2.479255 4.624260 8.070156 0.000000 2.475125 7.517958 6.464920 1.434245 3.833433 2.929497 8.468256 6.216821 2.484136 5.034662 7.869277 2.440682 0.000000 5.773424 3.748787 2.913994 4.373929 6.683784 6.650024 4.701288 2.435401 1.462585 1.381776 4.271811 3.851483 3.790844 0.000000 3.758427 5.686073 5.419325 2.476077 4.330901 4.986425 6.885506 4.659088 1.429016 3.234129 6.713626 1.403679 2.812498 2.575401 0.000000 3.753124 6.213727 5.068145 2.468611 4.978377 4.330183 7.104260 4.876113 1.429133 3.794345 6.471920 2.801142 1.401323 2.481075 2.422065 0.000000 11.815531 2.574639 3.675996 10.422174 12.545766 12.751755 1.409554 3.672499 7.527603 5.032767 2.498988 9.623877 9.875172 6.103271 8.220931 8.512922 0.000000 12.744789 3.783694 4.232709 11.345104 13.571201 13.583006 2.418118 4.625479 8.431813 6.070672 2.845786 10.654885 10.669333 6.974317 9.260632 9.277722 1.414913 0.000000 2.531687 10.429116 10.054433 3.358625 1.547610 3.403270 11.620477 9.420945 5.832761 8.032547 11.380457 3.497885 4.662387 7.221959 4.817945 5.704409 12.937030 13.959553 0.000000 2.531430 10.760620 9.804185 3.348007 3.408800 1.547416 11.762409 9.519217 5.808471 8.277127 11.193566 4.657388 3.487563 7.145018 5.700158 4.799986 13.154729 13.971155 4.627242 0.000000 11.115733 3.586440 2.558912 9.735362 12.118581 11.773762 2.460949 3.594537 6.890862 4.992705 1.415428 9.288440 8.860396 5.462753 7.966710 7.465752 2.889704 2.489703 12.542067 12.155320 0.000000 12.407826 4.150622 3.779384 11.017351 13.356336 13.117527 2.782054 4.572035 8.135754 6.031941 2.422764 10.484906 10.197252 6.683729 9.128253 8.798281 2.462733 1.432752 13.758954 13.494629 1.407855 0.000000 6.895849 2.936163 3.848057 5.605395 7.353225 8.086566 4.317388 2.554780 3.214492 1.521346 4.709814 4.538052 5.581238 2.576399 3.230082 4.575859 5.478726 6.718916 7.848035 8.539071 6.121410 6.967281 0.000000 14.230522 5.113437 5.752422 12.831406 15.022894 15.090635 3.825227 6.085971 9.919377 7.507532 4.365328 12.100186 12.180216 8.466781 10.700023 10.790745 2.550874 1.520182 15.392234 15.472144 3.864858 2.552664 8.028962 0.000000 2.119139 9.497237 9.313666 2.675716 1.105875 3.365494 10.762495 8.551908 5.022151 7.094941 10.629422 2.640167 4.058437 6.409428 3.958493 5.008504 12.067385 13.162377 2.190694 3.997472 11.868963 13.051466 6.724036 14.582221 0.000000 2.098744 10.961224 10.521075 3.351749 1.106707 2.559767 12.164424 9.906913 6.162699 8.483813 11.886430 3.944599 4.527733 7.614982 5.332264 5.771306 13.510520 14.530630 2.179969 3.119736 13.045527 14.297455 8.295340 15.987294 1.767663 0.000000 2.120478 10.109999 8.958481 2.683622 3.363268 1.105897 11.033893 8.797610 5.046124 7.626443 10.358849 4.060671 2.648720 6.369841 5.025809 3.972132 12.442428 13.185181 3.986899 2.190502 11.254042 12.624617 8.099439 14.702062 4.207609 3.586770 0.000000 2.098258 11.259259 10.352383 3.355105 2.556011 1.106546 12.297518 10.026629 6.175075 8.736822 11.755390 4.527699 3.948031 7.599683 5.781594 5.336122 13.695398 14.540949 3.110252 2.180295 12.743114 14.084844 8.951216 16.045680 3.584668 2.333916 1.767192 0.000000 9.443897 1.017166 3.255235 8.098456 9.983700 10.550841 2.162618 2.170251 5.380970 2.826295 3.236467 7.109678 7.841042 4.181687 5.736096 6.617290 2.965920 4.327504 10.395048 10.985924 4.530965 4.934621 2.674644 5.488248 9.389298 10.943968 10.425709 11.448070 0.000000 2.730893 7.654244 7.555995 2.198172 2.591665 4.199201 8.915691 6.743286 3.451130 5.303304 8.830318 1.093777 3.443788 4.721123 2.148822 3.893484 10.205308 11.306177 2.936132 5.087410 10.094237 11.235430 4.951250 12.712261 2.093194 3.636334 4.605373 4.682064 7.552708 0.000000 2.735952 8.353869 7.104166 2.200997 4.205477 2.593951 9.215160 7.010469 3.455861 5.929319 8.498609 3.445713 1.093541 4.630295 3.905479 2.149438 10.622381 11.328306 5.080019 2.949515 9.381077 10.751042 6.579099 12.845739 4.618366 4.694143 2.086023 3.635237 8.745991 4.372178 0.000000 6.272737 3.939778 2.441202 4.901125 7.334526 6.955378 4.595776 2.526193 2.171501 2.088177 3.844712 4.631988 4.037916 1.099914 3.483227 2.644156 5.997672 6.669658 7.864946 7.417607 4.847976 6.167101 3.516063 8.187903 7.183646 8.232034 6.519166 7.926596 4.593471 5.580032 4.682847 0.000000 4.617593 5.255646 5.399022 3.448006 4.934574 5.937771 6.535341 4.442145 2.190004 3.034702 6.573882 2.145162 3.904304 2.842083 1.093748 3.424686 7.796180 8.928286 5.251300 6.682085 7.896392 8.950468 2.635414 10.309552 4.413288 5.961927 6.030870 6.655288 5.147803 2.431749 4.997487 3.869191 0.000000 4.628334 6.205364 4.723866 3.452790 5.945523 4.952037 6.914152 4.813278 2.178063 4.004930 6.099140 3.898283 2.155600 2.663792 3.420499 1.097225 8.310562 8.933817 6.684720 5.269126 6.942257 8.314152 5.047396 10.451132 6.035809 6.668038 4.434982 5.979278 6.752689 4.990475 2.450199 2.378045 4.341531 0.000000 12.254128 2.942150 4.532869 10.877991 12.879182 13.273219 2.196143 4.254566 8.036112 5.467507 3.497689 9.973972 10.448819 6.669233 8.578289 9.124225 1.096117 2.183566 13.254078 13.678923 3.985815 3.460030 5.622011 2.766767 12.324798 13.845786 13.036982 14.198479 2.956612 10.462598 11.256201 6.716724 8.038959 9.022693 0.000000 2.807600 11.092413 10.528739 3.785031 2.197322 3.219242 12.221130 10.012349 6.354595 8.672248 11.873551 4.212478 4.897612 7.747092 5.506278 6.031546 13.559028 14.513443 1.105064 4.563482 12.964557 14.221123 8.639619 15.966007 3.110299 2.535972 3.657511 2.656595 11.134961 3.843120 5.117950 8.270685 6.038583 6.916381 13.939816 0.000000 2.820499 9.628293 9.301327 3.190364 2.201031 3.893480 10.805724 8.653500 5.237118 7.299775 10.593712 3.006988 4.456317 6.546114 4.169299 5.291320 12.100813 13.121949 1.103808 5.213779 11.758231 12.946000 7.127243 14.537420 2.564909 3.105380 4.264033 3.807390 9.592011 2.414025 5.041567 7.207856 4.493656 6.295100 12.410072 1.784384 0.000000 3.478022 11.084439 10.883879 4.316324 2.195844 4.323244 12.323275 10.161733 6.694411 8.752012 12.180348 4.269908 5.677684 8.054103 5.556735 6.683944 13.604526 14.683185 1.106098 5.397588 13.384985 14.562093 8.406133 16.086156 2.523494 2.517476 5.007918 3.912538 10.963631 3.499274 6.122179 8.770361 5.838901 7.695838 13.850103 1.790109 1.792412 0.000000 2.807172 11.178659 10.412839 3.771204 3.227854 2.197254 12.253246 10.008960 6.318092 8.703930 11.790499 4.891353 4.199885 7.679548 6.020868 5.481105 13.626788 14.516188 4.568770 1.105076 12.819988 14.126646 8.784974 15.999568 3.671788 2.668697 3.110206 2.536222 11.314259 5.132549 3.859260 8.071804 6.912378 6.053474 14.080491 4.636027 5.293524 5.149685 0.000000 2.820114 9.996318 9.005274 3.174941 3.900289 2.200543 10.960823 8.753851 5.198545 7.565230 10.375565 4.449477 2.990105 6.442128 5.281977 4.141662 12.343084 13.134429 5.215125 1.103715 11.318544 12.648466 7.891831 14.628197 4.277050 3.817517 2.564461 3.105283 10.254832 5.054255 2.433729 6.672648 6.297557 4.510011 12.884431 5.289065 5.638480 6.034654 1.784818 0.000000 3.477715 11.618309 10.515600 4.308338 4.327275 2.195327 12.556504 10.336751 6.676623 9.156142 11.899841 5.673354 4.261513 7.965128 6.682663 5.543788 13.953186 14.702168 5.394515 1.106045 12.782689 14.144892 9.517254 16.209613 5.017304 3.921317 2.522404 2.517979 11.900782 6.125982 3.508180 8.125422 7.693340 5.859436 14.527061 5.140586 6.029668 6.152704 1.790304 1.792001 0.000000 11.038844 4.425535 2.876301 9.690524 12.134432 11.572069 3.458010 4.131528 6.955241 5.398167 2.181301 9.393796 8.699292 5.603794 8.141191 7.332816 3.983898 3.485012 12.564492 11.939366 1.094194 2.189443 6.682866 4.741853 11.976969 13.034013 10.971000 12.539063 5.416194 10.266985 9.108964 4.811086 8.204674 6.682815 5.080007 12.902828 11.812411 13.464344 12.674723 11.104231 12.486903 0.000000 13.280887 5.245952 4.704650 11.901162 14.278422 13.922949 3.878962 5.607238 9.052494 7.054315 3.418579 11.434713 11.014854 7.617149 10.098166 9.622817 3.444576 2.179238 14.674925 14.286274 2.166484 1.097116 8.041848 2.728116 14.015175 15.210243 13.377567 14.890768 6.028925 12.214413 11.504117 7.012289 9.964684 9.061470 4.351396 15.092643 13.865454 15.505552 14.959274 13.431469 14.886114 2.516864 0.000000 7.128926 3.244564 4.353012 5.889977 7.445012 8.401179 4.604339 3.068559 3.692292 2.200044 5.113619 4.671836 6.036100 3.177776 3.420206 5.117902 5.665919 6.942328 7.733206 9.014605 6.511578 7.280163 1.108775 8.190239 6.814003 8.442788 8.420453 9.177232 2.830695 4.905926 7.083673 4.110275 2.553485 5.683420 5.711252 8.542057 6.915607 8.219138 9.243158 8.472867 10.012532 7.117984 8.358170 0.000000 6.095362 3.969821 4.639078 4.874843 6.484032 7.319936 5.331570 3.444813 2.891900 2.171554 5.625635 3.798145 4.997637 2.744406 2.645486 4.185040 6.508290 7.733327 7.100229 7.698133 7.019027 7.930442 1.101777 9.052390 5.789239 7.375971 7.449025 8.177589 3.709994 4.170810 6.008704 3.794679 2.140810 4.807941 6.645575 7.940019 6.479082 7.627481 7.858028 7.071892 8.711719 7.500028 8.991603 1.784697 0.000000 7.821442 2.631480 4.031817 6.552412 8.251172 8.997083 3.991381 2.709277 4.173579 2.182915 4.634542 5.514258 6.490438 3.402933 4.255229 5.459104 4.993229 6.298197 8.819309 9.330634 6.029713 6.712444 1.107140 7.514808 7.552794 9.145805 9.044665 9.886895 2.140054 5.892779 7.448836 4.208281 3.671631 5.831163 5.001024 9.646113 8.136958 9.331839 9.526864 8.623776 10.308972 6.711879 7.799623 1.789030 1.770546 0.000000 14.780833 5.773649 6.251305 13.382923 15.624097 15.584947 4.471236 6.675255 10.473399 8.105096 4.866903 12.720359 12.660321 9.015437 11.328963 11.264320 3.287707 2.181597 16.074807 15.875507 4.208257 2.868770 8.669775 1.106714 15.185144 16.555414 15.189061 16.572050 6.186891 13.378584 13.270681 8.677834 11.001701 10.851220 3.539710 16.641429 15.259005 16.792932 16.409110 14.986049 16.580423 4.967691 2.777528 8.940094 9.645619 8.104473 0.000000 14.466243 5.176522 6.224379 13.074565 15.168160 15.407184 4.058687 6.328533 10.183028 7.675190 4.903086 12.247096 12.525730 8.758231 10.844025 11.157130 2.656040 2.183623 15.526375 15.794400 4.670691 3.479414 7.990302 1.103977 14.659401 16.137120 15.086235 16.349785 5.346667 12.784079 13.254504 8.611792 10.359035 10.910562 2.408843 16.159996 14.663593 16.159244 16.258696 14.963652 16.583399 5.635662 3.803556 8.084540 9.014100 7.382407 1.784476 0.000000 14.742493 5.772687 6.250285 13.346757 15.544267 15.586986 4.470547 6.673949 10.446872 8.101116 4.867020 12.621146 12.687696 9.000574 11.227512 11.300887 3.286314 2.181643 15.826610 16.046096 4.210116 2.871131 8.684453 1.106701 15.149929 16.534617 15.146718 16.514408 6.180203 13.227624 13.342654 8.670054 10.832328 10.947837 3.537734 16.358273 14.933869 16.531159 16.614774 15.234472 16.764200 4.970113 2.781473 8.755555 9.738814 8.262909 1.779220 1.784698 0.000000 C21H25N3 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 0 294.2447999999998 AuxInfo=1/0/N:19,20,24,23,5,6,22,15,16,12,13,21,17,14,18,10,9,4,11,7,8,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:49NNN2C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s2s3;;s8;s3s7;s4;s4;s9s10;s9s12;s9s13;s7;s17;s5;s6;s11;s18s21;s10;s18;s5;s5;s6;s6;s2;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8951931 0.0645900 0.0616771 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= 18915 NPrTT= 95845 LenC2= 13958 LenP2D= 42964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.17D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 267 267 267 267 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -977.732995260200 -977.891119202724 -0.158123942524 -978.061440719667 -0.170321516942 -977.225414682028 0.836026037638 -978.072270868146 -0.846856186118 -978.166987313112 -0.094716444966 -978.168209454544 -0.001222141432 -978.168319203988 -0.000109749444 -978.168372108627 -0.000052904639 -978.168376698692 -0.000004590065 -978.168564267842 -0.000187569150 -978.168572933233 -0.000008665391 -978.168571073513 0.000001859720 -978.168573157547 -0.000002084034 -978.168573217743 -0.000000060195 -978.168573218205 -0.000000000463 -978.168573218266 -0.000000000060 -978.168573218299 -0.000000000033 -978.168573218 18 9.730766902338e+02 -5.888470573102e+03 2.128886616893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274912 IEndB= 274912 NGot= 402653184 MDV= 402479303 LenX= 402479303 LenY= 402394762 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= 402652400 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= 610000000 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= 1.75D-14 1.00D-09 XBig12= 2.47D+03 4.54D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 4.38D+02 3.53D+00. 147 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.38D+00 8.50D-02. 147 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 6.60D-04 2.35D-03. 87 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 7.88D-08 2.52D-05. 11 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 6.83D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 3.08D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 688 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 662.483 0.815 231.177 -0.525 13.768 137.348 1143.416 11.798 476.609 3.466 51.574 222.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6480.300S Wed Mar 7 03:21:39 2018 -14.03867 -14.02118 -13.96764 -9.95499 -9.94573 -9.93982 -9.93931 -9.93148 -9.91157 -9.90873 -9.90363 -9.89943 -9.89850 -9.89671 -9.89657 -9.89579 -9.89573 -9.89470 -9.89445 -9.89360 -9.88977 -9.88960 -9.88694 -9.88351 -0.91906 -0.86888 -0.78988 -0.76793 -0.76030 -0.72884 -0.70617 -0.69378 -0.67551 -0.66764 -0.66128 -0.64985 -0.62162 -0.60510 -0.58553 -0.57434 -0.55852 -0.54809 -0.53940 -0.51884 -0.50881 -0.49096 -0.47327 -0.46005 -0.44492 -0.43870 -0.41534 -0.41184 -0.40526 -0.40063 -0.39321 -0.38926 -0.38582 -0.37769 -0.37404 -0.37228 -0.36793 -0.36588 -0.35977 -0.35726 -0.35558 -0.34398 -0.33720 -0.33380 -0.32902 -0.32627 -0.31905 -0.31312 -0.30922 -0.30728 -0.29875 -0.29544 -0.28619 -0.28302 -0.26728 -0.25635 -0.22148 -0.21900 -0.20169 -0.19166 -0.18136 -0.14994 -0.06569 -0.03005 -0.01809 -0.00333 0.01456 0.05083 0.06640 0.07072 0.08079 0.08693 0.09290 0.10116 0.10300 0.10484 0.10743 0.11547 0.11890 0.12259 0.12523 0.13131 0.13851 0.13983 0.14305 0.14407 0.15162 0.15541 0.15955 0.16082 0.16122 0.16632 0.16872 0.17373 0.18063 0.18269 0.18414 0.18841 0.19093 0.19587 0.19807 0.20334 0.21433 0.21575 0.22248 0.22857 0.23350 0.24106 0.24279 0.24695 0.25400 0.25726 0.26396 0.26733 0.27653 0.27708 0.27939 0.28567 0.28920 0.29245 0.30115 0.30348 0.30774 0.31937 0.32632 0.33456 0.33861 0.34110 0.34233 0.34721 0.35013 0.35682 0.36062 0.36530 0.37339 0.37708 0.37826 0.38657 0.39043 0.39220 0.39514 0.40195 0.40268 0.40738 0.41318 0.41987 0.42385 0.42871 0.43186 0.43649 0.44475 0.44661 0.44802 0.44850 0.45663 0.45847 0.47027 0.47191 0.47475 0.48687 0.49396 0.50722 0.51420 0.52000 0.52642 0.54020 0.54121 0.55624 0.56278 0.58921 0.59648 0.60947 0.61871 0.61997 0.63777 0.64094 0.64554 0.65860 0.67605 0.68577 0.68665 0.70983 0.71598 0.72937 0.74394 0.75657 0.79150 0.80356 0.82029 0.83684 0.85606 0.87399 0.87858 0.89181 0.89682 0.91202 0.92760 0.93866 0.94338 0.95904 0.96865 0.98168 0.99114 1.00154 1.00503 1.02122 1.02831 1.04644 1.05565 1.05773 1.07311 1.07462 1.07862 1.08610 1.09343 1.09883 1.10280 1.10642 1.11368 1.12078 1.12735 1.13580 1.15402 1.15789 1.17918 1.19388 1.20410 1.22050 1.22797 1.25005 1.28663 1.30417 1.33366 1.34895 1.40392 1.42865 1.44089 1.45824 1.46835 1.50740 1.55735 1.59020 22.30547 22.40000 22.49255 22.51093 22.52604 22.55331 22.57773 22.58255 22.59643 22.61158 22.62788 22.63300 22.63847 22.64193 22.66608 22.70126 22.71570 22.76036 22.79674 22.79755 22.81536 31.50910 31.56054 31.60692 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.155359 -0.486667 -0.059069 0.442778 -0.398696 -0.395833 0.292316 0.071360 0.463716 0.251689 -0.026834 -0.394271 -0.388715 -0.402651 -0.396761 -0.438937 -0.583055 0.492267 -0.661616 -0.662118 -0.346913 -0.361341 -0.846811 -0.824369 0.226222 0.221762 0.225869 0.220768 0.309805 0.224588 0.226539 0.264949 0.239831 0.232901 0.234536 0.217575 0.239623 0.214163 0.216433 0.241823 0.214689 0.243905 0.224087 0.230907 0.262244 0.206382 0.228439 0.219328 0.228524 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 N N N C C C C C C C C C C C C C C C C C C C C C -0.155359 -0.176862 -0.059069 0.442778 0.049288 0.050804 0.292316 0.071360 0.463716 0.251689 -0.026834 -0.169684 -0.162176 -0.137702 -0.156931 -0.206036 -0.348519 0.492267 0.009744 0.010828 -0.103008 -0.137254 -0.147278 -0.148078 0.00000 1.83682441e+00 -1.24840964e+00 -3.91160495e-01 6.62482705e+02 8.15155734e-01 2.31176876e+02 -5.24880862e-01 1.37677728e+01 1.37348250e+02 -3.9982 -2.9363 -0.0011 -0.0005 0.0014 9.3836 20.0429 24.9332 34.9362 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 20.0286 24.9053 34.9143 50.8650 60.0828 66.1296 81.9530 93.6190 100.3876 104.8252 129.6847 161.0144 177.1361 185.3609 207.8057 210.8098 219.4276 259.6047 277.8082 300.9204 316.9576 332.9543 337.3339 373.4282 394.8014 396.9241 417.1201 431.9180 437.1112 480.4582 494.0904 514.9133 520.0992 540.9651 545.9218 586.6422 606.4759 611.9451 634.0615 675.0419 704.1343 719.1994 739.5286 757.1495 767.8992 783.6463 786.5679 803.6847 807.6358 818.7730 822.3174 834.4355 863.0068 892.3196 921.0170 924.2425 929.9899 937.4928 949.6921 953.9895 959.6162 988.0704 998.7597 1003.4697 1016.4326 1036.7218 1043.9573 1072.8938 1076.3238 1094.3467 1096.7214 1129.5112 1134.8738 1159.1338 1160.7624 1202.3302 1204.9750 1218.2450 1228.3777 1258.9451 1267.9169 1270.0459 1289.1677 1300.6968 1318.2795 1327.8957 1341.1301 1351.1929 1355.2083 1381.3151 1383.9811 1384.7358 1387.0470 1396.3539 1396.9748 1403.2991 1441.7256 1448.2719 1465.9670 1467.0627 1469.0914 1469.4857 1473.7434 1476.0129 1481.8803 1485.7519 1491.3631 1496.8056 1503.0295 1519.2455 1527.0810 1543.5642 1586.3499 1615.3595 1632.2920 1637.9528 2958.9714 2971.3134 2982.4781 2982.8210 2986.5360 2992.3439 3032.4481 3035.6302 3041.3683 3047.9746 3078.0015 3078.4673 3078.7605 3087.2973 3091.3734 3092.7662 3095.3381 3121.0139 3121.3104 3129.1907 3145.1500 3160.5823 3163.0794 3170.3339 3606.9564 4.4489 3.8160 4.4036 3.4432 1.3032 2.1823 3.1837 2.9635 4.1454 3.4816 2.8238 3.1822 3.2684 2.3744 1.0953 1.2508 2.2228 2.7328 3.4066 2.9419 2.8876 3.1436 2.8322 3.9186 2.8297 4.2901 3.7971 2.9212 3.0329 3.3738 3.2063 4.0725 2.7045 3.7306 2.6244 1.2328 2.9991 4.4643 6.7673 4.1514 5.6192 4.1975 4.0951 4.9881 3.5622 1.2171 1.2050 1.3586 2.1890 1.4700 2.4005 4.4487 1.4724 2.3256 1.9890 2.6875 1.9934 2.8909 1.3824 1.3322 1.4347 2.5385 2.2323 1.5330 2.7869 1.4462 1.5310 2.1638 1.8257 1.6680 2.0877 1.4405 1.6091 2.0912 1.9335 1.6196 1.8892 1.5498 2.0679 2.1347 1.5424 2.6137 1.2162 2.1380 2.5454 1.9809 1.3072 1.3319 2.7345 1.6397 3.2902 1.2330 1.2620 1.3867 1.2812 2.0267 3.6435 3.7582 1.0483 1.0451 1.2513 1.0794 1.1694 1.0625 1.0596 2.6508 1.0858 1.2393 1.2106 2.2650 2.6452 5.7727 7.1522 6.4745 6.3799 7.3115 1.0400 1.0370 1.0358 1.0357 1.0602 1.0607 1.0969 1.1029 1.1024 1.0977 1.0985 1.0996 1.0995 1.0950 1.1010 1.1008 1.0881 1.0888 1.0889 1.0921 1.0862 1.0932 1.0955 1.0951 1.0805 0.0011 0.0014 0.0032 0.0052 0.0028 0.0056 0.0126 0.0153 0.0246 0.0225 0.0280 0.0486 0.0604 0.0481 0.0279 0.0327 0.0631 0.1085 0.1549 0.1570 0.1709 0.2053 0.1899 0.3220 0.2599 0.3982 0.3893 0.3211 0.3414 0.4589 0.4612 0.6362 0.4310 0.6432 0.4608 0.2500 0.6499 0.9850 1.6030 1.1146 1.6415 1.2792 1.3195 1.6848 1.2376 0.4404 0.4392 0.5170 0.8412 0.5806 0.9564 1.8250 0.6461 1.0910 0.9941 1.3526 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14.9255 5.6820 0.4780 4.9661 1.0070 12.6025 4.4884 15.8709 27.3994 39.8513 1.5413 12.8188 13.6783 47.0646 18.1635 22.7026 4.9867 5.0418 6.9542 49.6823 88.3547 70.8352 15.6045 12.5112 73.3523 113.6334 23.3890 3.3391 16.9477 25.6967 23.6255 19.4051 184.3633 11.0288 31.2649 7.3400 3.4833 37.6176 81.5662 24.3265 113.7313 8.3945 23.2962 5.8982 6.9144 24.3200 11.6403 10.9398 0.1175 4.5549 63.7169 27.5064 29.5818 56.5359 2.9146 456.7772 4.9901 0.6855 434.4043 202.7484 7.8528 46.6288 77.2820 34.0587 33.8165 52.6835 94.8587 32.9916 6.1911 15.7827 23.8852 20.5331 30.9241 68.2681 14.4386 9.4567 94.5904 2.6121 11.1805 23.4097 27.0384 18.9884 38.2448 15.9461 18.4162 29.1318 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 -0.03 0.10 0.00 0.00 0.02 0.01 0.02 -0.13 -0.01 0.02 -0.09 0.00 0.00 -0.01 0.00 -0.03 0.10 0.00 -0.03 0.13 0.00 -0.04 0.13 0.00 -0.01 0.04 0.02 -0.01 0.04 -0.01 -0.01 0.08 0.00 -0.04 0.14 0.02 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