Gaussian 09 GINC-KIMIK2068 CBGUSER 000005402 EM64L-G09RevD.01 14-Apr-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 266.23139999999984 0 1 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47NCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16165.inp" -scrdir="/scratch/" chk=000005402.chk nprocshared=4 mem=3GB #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 000005402 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.4636 1.459 1.4636 1.4996 1.1007 1.0935 1.4035 1.3941 1.4154 1.4042 1.4045 1.4046 1.535 1.5351 1.5351 1.4799 1.499 1.0974 1.0984 1.3917 1.0868 1.3951 1.0852 1.098 1.0961 1.0939 1.3952 1.088 1.0862 1.3952 1.0881 1.0966 1.0959 1.0967 1.0966 1.0967 1.0958 1.0966 1.0967 1.0959 1.3403 1.0886 1.3917 1.0862 1.0861 1.2013 1.4201 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 10 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 110.584 110.3222 110.587 108.994 110.538 114.3396 109.4241 109.6178 103.7718 121.9478 117.238 120.8142 119.2059 121.5132 119.2809 119.2737 119.2736 121.4527 109.5469 109.5598 109.402 109.551 109.3734 109.3939 111.5473 109.5887 110.8671 107.181 110.6784 106.7914 119.9864 121.5222 118.474 120.6754 122.916 116.3997 109.6498 113.0463 112.6366 106.6123 103.7972 110.5116 120.6767 120.5371 118.7861 120.043 120.0297 119.9263 120.6719 120.5369 118.7911 111.3409 111.2281 111.3329 107.7481 107.2464 107.7497 111.3373 111.3309 111.2313 107.2407 107.7513 107.7548 111.3373 111.3348 111.2279 107.2486 107.7525 107.7453 123.5152 116.7428 119.7372 120.0604 119.9765 119.9626 120.0378 119.9503 120.0119 121.6237 120.5304 117.8458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 A84 A85 6 20 6 20 20 22 20 22 22 21 22 21 45 18 45 18 -1 -1 -2 -2 179.8919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0929 180.032 179.8871 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 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 17 25 26 17 25 26 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -177.3515 62.3481 -54.2982 59.9901 -60.3103 -176.9566 57.4935 176.0231 -66.3433 179.9973 -61.4731 56.1605 170.6674 51.8639 -74.2915 48.0108 -70.7927 163.0519 89.9862 -90.0054 -149.0297 30.9787 -35.8468 144.1616 -179.97 0.0218 0.0213 -179.9869 179.9527 -1.5894 -0.039 178.4189 0.0051 -179.9938 -179.9869 0.0141 -179.9802 -1.1065 0.0117 178.8854 -0.0139 -179.9189 179.985 0.08 -0.0297 -179.9851 179.9713 0.0159 60.0854 -60.1042 179.7097 -179.7158 60.0947 -60.0914 -59.7987 -179.9883 59.8256 -179.6961 -60.0828 60.1106 60.0997 179.713 -60.0936 -59.7945 59.8188 -179.9878 60.0952 179.721 -60.0973 -179.7084 -60.0826 60.099 -59.8268 59.799 179.9807 110.4769 -69.6475 -9.5225 170.353 -129.4906 50.3849 -120.3846 60.4124 119.6564 -59.5466 3.5588 -175.6442 0.0299 179.6692 -178.4747 1.1646 -0.0223 179.7412 -178.9667 0.7968 -0.0035 -179.6432 179.9031 0.2634 0.0194 -179.9162 179.9756 0.04 -179.5988 0.4975 -0.4185 179.6778 0.0067 179.9423 -179.7568 0.1787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 13817 LenP2D= 42613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.03D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00300 0.00302 0.00304 0.00467 0.00583 0.00797 0.00864 0.00916 0.01305 0.01574 0.01699 0.01984 0.01997 0.02026 0.02084 0.02091 0.02093 0.02099 0.02131 0.02163 0.02168 0.02169 0.02174 0.02180 0.02198 0.02539 0.02935 0.03604 0.03875 0.04679 0.04758 0.04993 0.05048 0.05506 0.05512 0.05514 0.05596 0.05615 0.05621 0.05652 0.06599 0.06607 0.06985 0.07022 0.07438 0.08641 0.10095 0.10572 0.13263 0.13690 0.14764 0.15289 0.15301 0.15792 0.15924 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16018 0.16041 0.16075 0.16176 0.16239 0.17965 0.19207 0.21652 0.22005 0.22013 0.22162 0.22432 0.22907 0.23238 0.23887 0.24877 0.25340 0.28726 0.28946 0.28979 0.29526 0.32545 0.33355 0.33647 0.33839 0.33979 0.34014 0.34023 0.34052 0.34055 0.34056 0.34062 0.34068 0.34132 0.34140 0.34148 0.34223 0.34418 0.34443 0.34576 0.34984 0.35032 0.35057 0.35198 0.35253 0.35265 0.35289 0.35347 0.35514 0.36489 0.37594 0.39520 0.39725 0.41755 0.42474 0.43090 0.43857 0.45037 0.45703 0.45784 0.46051 0.46149 0.46801 0.48933 0.57690 1.03632 RFO step: Lambda=-3.00529736D-08. 1 2 3 0.00173238 0.00000117 0.00000000 0.00000063 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.81496 2.81122 2.79256 2.87850 2.11795 2.09346 2.73469 2.64789 2.74339 2.71363 2.71050 2.71135 2.94639 2.94408 2.94648 2.80451 2.85631 2.09652 2.12007 2.70134 2.07287 2.64047 2.06612 2.08710 2.11606 2.08344 2.63493 2.07248 2.07029 2.63800 2.07289 2.08689 2.09034 2.08699 2.08683 2.08696 2.09018 2.08703 2.08687 2.09037 2.58492 2.07565 2.70352 2.07093 2.07081 2.34310 2.70350 2.08230 1.94781 1.97050 1.95565 1.99958 1.93126 1.86353 1.88831 1.91693 1.85932 2.12543 2.07880 2.07785 2.07955 2.13768 2.06592 2.08750 2.08252 2.11315 1.91308 1.91117 1.90905 1.91294 1.90994 1.90762 1.96497 1.85961 1.95791 1.90184 1.91127 1.86408 2.12555 2.07812 2.07950 2.11140 2.06622 2.10483 1.91042 1.97460 1.91497 1.88939 1.88888 1.88351 2.10105 2.07654 2.10559 2.09482 2.08669 2.10167 2.10991 2.07148 2.10180 1.93560 1.91680 1.93556 1.89292 1.88906 1.89274 1.93480 1.93502 1.91790 1.88913 1.89289 1.89297 1.93551 1.93528 1.91718 1.88875 1.89277 1.89319 2.15949 2.02900 2.09444 2.10369 2.09374 2.08574 2.09289 2.09964 2.09065 2.19247 2.06126 2.02946 3.12662 3.18513 3.14214 3.10706 -3.03247 1.11045 -0.90615 1.02939 -1.11086 -3.12747 1.15382 -3.04554 -1.01153 -2.90004 -0.81621 1.21779 -3.07745 1.09716 -1.00714 0.98856 -1.12002 3.05887 1.09575 -2.09685 -3.02411 0.06648 -1.00115 2.08944 3.08225 -0.05047 -0.00836 -3.14109 -3.09073 0.04664 0.00127 3.13864 0.00941 -3.12654 -3.14069 0.00655 3.12305 -0.05953 -0.00974 3.09086 -0.00328 3.14045 3.13256 -0.00689 0.00053 3.14071 -3.13534 0.00484 1.04125 -1.05074 3.14071 3.14030 1.04831 -1.04343 -1.05282 3.13838 1.04664 -3.13890 -1.04024 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0.00005 0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00015 -0.00015 -0.00016 -0.00014 -0.00014 -0.00015 -0.00010 -0.00010 -0.00011 -0.00011 -0.00014 -0.00013 -0.00010 -0.00013 -0.00012 -0.00012 -0.00016 -0.00015 -0.00007 -0.00009 -0.00005 -0.00008 -0.00009 -0.00005 -0.00010 -0.00012 -0.00008 0.00041 0.00091 0.00044 0.00095 0.00038 0.00088 -0.00021 -0.00010 -0.00029 -0.00018 -0.00026 -0.00015 0.00002 -0.00003 0.00006 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00006 0.00002 0.00001 0.00001 0.00001 0.00027 -0.00016 0.00015 -0.00028 -0.00001 -0.00001 0.00001 0.00002 0.00009 -0.00005 -0.00004 0.00004 -0.00005 -0.00004 -0.00004 0.00002 -0.00011 -0.00001 0.00001 0.00004 -0.00002 0.00008 -0.00001 -0.00006 0.00007 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00003 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0.00000 -0.00004 -0.00001 -0.00004 0.00004 -0.00003 0.00005 -0.00004 -0.00011 -0.00007 -0.00013 0.00004 0.00003 0.00006 0.00006 -0.00007 -0.00009 -0.00012 -0.00009 -0.00012 -0.00014 0.00004 0.00001 -0.00001 -0.00031 -0.00037 -0.00036 -0.00027 -0.00033 -0.00032 -0.00030 -0.00036 -0.00035 -0.00034 -0.00036 -0.00029 -0.00038 -0.00041 -0.00033 -0.00047 -0.00050 -0.00042 0.00214 0.00275 0.00226 0.00286 0.00231 0.00292 -0.00104 -0.00103 -0.00125 -0.00123 -0.00110 -0.00109 -0.00006 0.00001 0.00005 0.00012 0.00004 0.00006 -0.00005 -0.00003 0.00008 0.00001 0.00015 0.00008 -0.00002 -0.00003 -0.00002 -0.00002 0.00006 -0.00057 0.00005 -0.00058 -0.00001 -0.00001 -0.00003 -0.00003 2.81505 2.81117 2.79252 2.87854 2.11790 2.09342 2.73465 2.64791 2.74329 2.71362 2.71051 2.71139 2.94637 2.94417 2.94646 2.80446 2.85638 2.09649 2.12004 2.70134 2.07286 2.64047 2.06610 2.08712 2.11606 2.08343 2.63495 2.07246 2.07029 2.63799 2.07288 2.08689 2.09030 2.08697 2.08684 2.08697 2.09019 2.08703 2.08686 2.09034 2.58493 2.07563 2.70354 2.07092 2.07081 2.34309 2.70353 2.08229 1.94764 1.97047 1.95575 1.99948 1.93127 1.86345 1.88837 1.91698 1.85939 2.12545 2.07879 2.07785 2.07954 2.13764 2.06597 2.08756 2.08253 2.11308 1.91305 1.91114 1.90913 1.91294 1.90982 1.90770 1.96486 1.85974 1.95796 1.90202 1.91121 1.86390 2.12555 2.07820 2.07943 2.11137 2.06635 2.10473 1.91045 1.97464 1.91505 1.88937 1.88873 1.88353 2.10101 2.07652 2.10564 2.09480 2.08666 2.10171 2.10987 2.07151 2.10180 1.93560 1.91682 1.93547 1.89293 1.88907 1.89280 1.93486 1.93502 1.91794 1.88905 1.89288 1.89295 1.93544 1.93537 1.91717 1.88873 1.89278 1.89322 2.15949 2.02895 2.09448 2.10369 2.09379 2.08569 2.09291 2.09970 2.09057 2.19241 2.06127 2.02950 3.12638 3.18505 3.14221 3.10715 -3.03251 1.11041 -0.90624 1.02937 -1.11089 -3.12754 1.15439 -3.04473 -1.01084 -2.89956 -0.81550 1.21840 -3.07695 1.09764 -1.00675 0.98923 -1.11937 3.05942 1.09600 -2.09636 -3.02388 0.06695 -1.00078 2.09005 3.08254 -0.05017 -0.00832 -3.14103 -3.09097 0.04629 0.00126 3.13852 0.00939 -3.12654 -3.14072 0.00654 3.12301 -0.05949 -0.00976 3.09092 -0.00333 3.14034 3.13250 -0.00703 0.00056 3.14074 -3.13527 0.00490 1.04118 -1.05083 3.14059 3.14020 1.04819 -1.04357 -1.05278 3.13839 1.04663 -3.13921 -1.04061 1.05178 1.04605 -3.13854 -1.04615 -1.04567 1.05293 -3.13787 1.04434 -3.14004 -1.04760 -3.13976 -1.04095 1.05149 -1.04674 1.05207 -3.13868 2.04004 -1.10790 -0.06176 3.07349 -2.15622 0.97902 -2.24738 0.91845 1.97649 -1.14087 -0.05654 3.10929 0.00493 -3.14048 -3.13232 0.00545 0.00584 3.14036 -3.09394 0.04058 -0.00381 -3.14155 3.13568 -0.00206 -0.00468 3.14054 3.13835 0.00039 -3.10672 0.03466 0.00976 -3.13203 0.00153 3.13950 -3.13303 0.00495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.007178 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.686652e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.4896 1.4876 1.4778 1.5232 1.1208 1.1078 1.4471 1.4012 1.4517 1.436 1.4343 1.4348 1.5592 1.5579 1.5592 1.4841 1.5115 1.1094 1.1219 1.4295 1.0969 1.3973 1.0933 1.1044 1.1198 1.1025 1.3943 1.0967 1.0956 1.396 1.0969 1.1043 1.1062 1.1044 1.1043 1.1044 1.1061 1.1044 1.1043 1.1062 1.3679 1.0984 1.4306 1.0959 1.0958 1.2399 1.4306 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 10 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 111.6015 112.9012 112.0505 114.5674 110.6533 106.7722 108.1923 109.8321 106.531 121.778 119.1067 119.052 119.1493 122.48 118.3687 119.6052 119.3193 121.0746 109.6112 109.5018 109.3803 109.6031 109.4315 109.2987 112.5842 106.5479 112.1801 108.9676 109.5076 106.8038 121.7853 119.0677 119.1465 120.9745 118.3857 120.5976 109.4593 113.1364 109.7199 108.2541 108.2248 107.917 120.3815 118.9768 120.6417 120.0241 119.5587 120.4167 120.889 118.6869 120.4241 110.902 109.8247 110.8992 108.4564 108.2354 108.4463 110.8562 110.8682 109.8874 108.2393 108.4547 108.459 110.8968 110.8835 109.8466 108.2177 108.4478 108.4718 123.7297 116.2531 120.0027 120.5324 119.9623 119.5041 119.9138 120.3004 119.7854 125.6194 118.1012 116.2794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 6 20 6 20 22 20 22 21 22 45 18 45 -1 -1 -2 179.142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.4943 180.0312 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 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 3 23 24 3 23 24 17 25 26 17 25 26 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 -173.7479 63.6244 -51.9188 58.9799 -63.6478 -179.191 66.109 -174.4964 -57.9565 -166.1602 -46.7655 69.7744 -176.325 62.8624 -57.7047 56.6401 -64.1725 175.2604 62.7818 -120.1405 -173.2687 3.8089 -57.3617 119.7159 176.6 -2.8918 -0.4792 -179.971 -177.0856 2.6726 0.0726 179.8308 0.5392 -179.1374 -179.9481 0.3753 178.9377 -3.4111 -0.5578 177.0934 -0.1882 179.9343 179.4826 -0.3949 0.0302 179.9493 -179.6415 0.2776 59.659 -60.203 179.9494 179.9257 60.0637 -59.7839 -60.3222 179.8158 59.9682 -179.8455 -59.6012 60.2831 59.9496 -179.8062 -59.9218 -59.8955 60.3488 -179.7669 59.8555 -179.8903 -60.0066 -179.8729 -59.6187 60.265 -59.9466 60.3076 -179.8088 116.7632 -63.6352 -3.6676 175.934 -123.6752 55.9264 -128.7059 52.6821 113.3157 -65.2962 -3.1762 178.2119 0.2861 -179.937 -179.4719 0.305 0.3322 179.926 -177.2672 2.3266 -0.2231 -179.9981 179.6522 -0.1227 -0.2669 179.9415 179.8155 0.0239 -178.0058 2.0187 0.5566 -179.4188 0.0883 179.8809 -179.5074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47NCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463611 0.000000 2.412416 1.499625 0.000000 3.274720 2.538929 1.403513 0.000000 4.500123 3.824696 2.431415 1.415379 0.000000 7.174620 6.904314 7.992012 8.001321 9.272756 0.000000 1.459037 2.402606 3.717567 4.553927 5.864642 6.414593 0.000000 3.207068 2.471069 1.394120 2.432704 2.808553 9.223536 4.505750 0.000000 3.503811 2.931956 2.449850 1.404170 2.432913 6.983691 4.506023 3.723552 0.000000 1.463610 2.402551 2.828300 3.874970 4.797225 8.581642 2.402650 2.983522 4.490146 0.000000 4.958310 4.285501 2.786993 2.433097 1.404488 10.350123 6.380802 2.414078 3.712143 4.873678 0.000000 4.433097 3.761863 2.412420 2.808639 2.432864 10.328222 5.807597 1.391693 4.212739 4.094365 1.395240 0.000000 5.572548 4.972071 3.711010 2.433186 1.404592 9.594075 6.871382 4.213073 2.788965 5.993829 2.450344 3.724185 0.000000 8.115828 8.017149 9.218108 9.324575 10.638220 1.534980 7.150199 10.416600 8.330329 9.459751 11.688320 11.588519 11.002968 0.000000 7.404260 7.195277 8.104475 7.860845 9.042078 1.535111 6.820876 9.430283 6.666381 8.854155 10.247140 10.419484 9.153139 2.507890 0.000000 7.852573 7.311180 8.305332 8.311860 9.507700 1.535096 7.220290 9.464937 7.377748 9.243978 10.533034 10.513899 9.819213 2.508077 2.508047 0.000000 2.445899 2.852977 4.212335 4.748640 6.151224 4.938774 1.499031 5.280948 4.292170 3.743493 6.917536 6.551382 6.967716 5.728203 5.327100 5.808979 0.000000 4.808436 4.327003 3.723250 2.432455 2.808379 7.425434 5.762119 4.865102 1.395105 5.749955 4.212794 5.060416 2.414022 8.810731 6.840414 7.794031 5.409800 0.000000 5.700229 5.174087 4.212047 2.808619 2.432860 8.759644 6.828843 5.060620 2.414216 6.397733 3.724088 4.865667 1.395198 10.169234 8.149941 9.038695 6.655877 1.391743 0.000000 5.785558 5.572877 6.766128 6.936076 8.277144 1.479903 4.968002 7.957454 6.045773 7.163248 9.271435 9.131482 8.760793 2.460795 2.460469 2.460768 3.515679 6.711107 8.068437 0.000000 3.510693 3.516673 4.945995 5.536018 6.948203 4.101358 2.502474 5.959633 5.062620 4.742835 7.693068 7.270008 7.769869 4.834008 4.832199 4.832796 1.340332 6.154029 7.430303 2.621456 0.000000 4.697840 4.558821 5.856633 6.196182 7.584360 2.681228 3.811888 6.990687 5.461748 6.032756 8.483754 8.226850 8.217382 3.504873 3.502802 3.504431 2.410261 6.327368 7.671145 1.201327 1.420131 0.000000 2.117524 1.100652 2.134977 3.379199 4.529487 7.163171 2.683969 2.583857 3.917337 2.665562 4.740968 3.952426 5.768395 8.211075 7.662552 7.444658 3.252742 5.302204 6.087850 5.796645 3.601334 4.737154 0.000000 2.158074 1.093543 2.132109 2.701809 4.078466 5.925153 2.676131 3.307849 2.625065 3.387728 4.788637 4.485609 5.028409 7.118476 6.195278 6.279988 2.502486 3.951481 4.979380 4.659377 2.952059 3.747773 1.726362 0.000000 2.099210 3.354911 4.506783 5.249664 6.494089 6.887863 1.097397 5.234228 5.150318 2.660130 7.006601 6.462600 7.438184 7.469813 7.214182 7.858258 2.103148 6.305850 7.357832 5.484582 3.174545 4.382008 3.698717 3.679218 0.000000 2.115892 2.719342 4.095308 5.150576 6.427566 6.726413 1.098407 4.642070 5.276213 2.637698 6.774200 6.007139 7.548253 7.378232 7.346786 7.412745 2.148594 6.599526 7.622070 5.247290 2.629356 4.046939 2.535539 3.080168 1.762732 0.000000 3.300882 2.679931 2.170004 3.425334 3.894846 9.452208 4.403421 1.086774 4.615949 2.807989 3.388461 2.135426 5.299401 10.555324 9.816015 9.685173 5.348314 5.843095 6.125820 8.118485 5.927111 7.077958 2.378815 3.622795 5.127588 4.291332 0.000000 3.080061 2.623266 2.742457 2.192117 3.437735 5.999126 3.788835 4.130282 1.085179 4.321682 4.618991 4.894440 3.872457 7.302640 5.744036 6.497531 3.329747 2.114289 3.371406 5.010424 4.068642 4.412632 3.615851 2.050287 4.449612 4.600978 4.848867 0.000000 2.104442 3.351891 3.865852 4.783053 5.679934 8.917423 2.558967 4.035781 5.253253 1.098036 5.781640 5.050949 6.789194 9.661874 9.174288 9.720586 3.982650 6.436066 7.117261 7.494939 5.056132 6.358732 3.621348 4.228927 2.343706 2.822260 3.823828 5.003091 0.000000 2.144712 2.637484 3.135177 4.403058 5.279042 8.891214 2.786429 2.948605 5.158057 1.096143 5.151181 4.126995 6.582033 9.740001 9.326311 9.439813 4.156287 6.482273 7.096811 7.441155 4.915544 6.273798 2.429165 3.662766 3.188845 2.570467 2.382160 4.989985 1.759380 0.000000 2.138005 2.806929 2.630027 3.493722 4.148000 9.282923 3.357345 2.572184 4.304708 1.093857 4.094732 3.395647 5.327975 10.248910 9.427647 9.913092 4.563264 5.447831 5.882160 7.912511 5.621581 6.832643 3.219811 3.815938 3.572253 3.703946 2.631623 4.394932 1.724847 1.799533 0.000000 6.010233 5.372825 3.874780 3.425711 2.170040 11.332308 7.444809 3.391303 4.598730 5.836225 1.087977 2.142973 2.702838 12.696182 11.172612 11.477340 7.992004 4.863579 4.092431 10.295651 8.774701 9.538986 5.799731 5.861368 8.033987 7.837237 4.270402 5.573364 6.693214 6.096583 4.977711 0.000000 5.230316 4.622324 3.397183 3.894779 3.414862 11.286203 6.557833 2.151622 5.298868 4.658253 2.153714 1.086151 4.601073 12.522817 11.439838 11.435391 7.419137 6.119708 5.831448 10.062088 8.103988 9.123274 4.634268 5.413516 7.178089 6.635650 2.453507 5.965995 5.549977 4.513942 3.940778 2.461044 0.000000 6.535703 5.945527 4.597494 3.425922 2.170249 10.632830 7.877272 4.863908 3.876895 6.816757 2.702935 4.092586 1.088118 12.055971 10.158532 10.813490 8.036332 3.391440 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0.51726 0.23581 0.6594 0.5030 0.3260 0.8911 -118.9147 -119.6410 -134.9185 -5.7515 -1.5463 3.9349 5.5767 4.8504 -10.4271 -5.7515 -1.5463 3.9349 -49.4893 -2.4777 -2.8616 -35.4326 -41.8724 22.6244 -4.4680 7.0812 -9.2189 -6.0252 -10304.2270 -2750.6325 -721.8108 -0.6786 -74.3716 144.1923 49.3974 -19.0919 -8.3406 -2208.8913 -2004.5906 -578.9275 39.6959 26.3702 20.7478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47NCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489614 0.000000 2.534947 1.523234 0.000000 3.203326 2.595413 1.447135 0.000000 4.569892 3.911852 2.499673 1.451741 0.000000 7.434485 7.343506 8.415086 8.551054 9.768622 0.000000 1.487634 2.462446 3.843672 4.540416 5.959245 6.566915 0.000000 3.602176 2.521920 1.401204 2.454978 2.835034 9.497580 4.854593 0.000000 3.184194 3.022267 2.527479 1.435993 2.480057 7.758157 4.290727 3.786543 0.000000 1.477757 2.473045 3.017888 3.737733 4.851800 8.847332 2.459157 3.693905 3.988731 0.000000 5.230521 4.386628 2.865288 2.494444 1.434335 10.716271 6.644305 2.445870 3.792600 5.286896 0.000000 4.845501 3.854813 2.473242 2.857340 2.454482 10.597539 6.187328 1.429488 4.292475 4.805033 1.394343 0.000000 5.560623 5.085607 3.807780 2.491203 1.434786 10.187252 6.895028 4.269706 2.836666 5.885482 2.498075 3.769389 0.000000 8.378574 8.448310 9.640993 9.854416 11.132001 1.559164 7.314664 10.721216 9.040316 9.711721 12.077323 11.894719 11.581377 0.000000 7.736143 7.713412 8.614047 8.486298 9.614558 1.557942 7.039825 9.798153 7.509723 9.162012 10.698652 10.781996 9.815527 2.547302 0.000000 8.077807 7.706250 8.680129 8.880134 9.999240 1.559209 7.332980 9.617128 8.259931 9.516150 10.821300 10.651657 10.463156 2.546621 2.547213 0.000000 2.494942 3.024296 4.374487 4.823523 6.272233 5.100570 1.511493 5.540997 4.266281 3.796734 7.129452 6.826240 7.045352 5.920416 5.528370 5.934776 0.000000 4.482121 4.418869 3.801054 2.465713 2.846028 8.293453 5.512094 4.920230 1.397274 5.183020 4.280338 5.124347 2.446914 9.602931 7.788803 8.824538 5.341429 0.000000 5.532167 5.291499 4.309838 2.863129 2.462485 9.527391 6.716332 5.120109 2.455646 6.029138 3.774929 4.916891 1.395968 10.892592 8.989391 9.933986 6.664162 1.430642 0.000000 6.020781 5.988557 7.158515 7.411726 8.709744 1.484084 5.102169 8.244746 6.687815 7.412371 9.620130 9.418145 9.253138 2.483787 2.483561 2.482571 3.660257 7.392162 8.676462 0.000000 3.635115 3.800972 5.209370 5.780151 7.201468 4.153536 2.540043 6.245176 5.309822 4.917049 7.972327 7.566745 8.015428 4.897677 4.908689 4.883180 1.367880 6.370657 7.667759 2.669588 0.000000 4.864405 4.906724 6.176991 6.553603 7.917216 2.723925 3.885693 7.257606 5.916798 6.225172 8.780797 8.497457 8.577245 3.565063 3.552240 3.559503 2.489424 6.781152 8.090151 1.239917 1.430632 0.000000 2.157035 1.120772 2.154617 3.491890 4.649322 7.674689 2.764353 2.560844 4.111532 2.781554 4.826365 3.987913 5.939575 8.702362 8.240838 7.924398 3.489819 5.504378 6.293481 6.294503 3.991495 5.181944 0.000000 2.097281 1.107811 2.166212 2.880696 4.230253 6.335804 2.604555 3.241834 2.980385 3.398638 4.863331 4.476526 5.255792 7.514857 6.694712 6.647437 2.560852 4.300549 5.289377 5.035062 3.132895 4.037590 1.786038 0.000000 2.093809 3.393147 4.624305 5.185104 6.563629 7.068682 1.109433 5.633260 4.808257 2.563888 7.299681 6.907340 7.403574 7.663562 7.468369 8.001234 2.146054 5.903158 7.131967 5.636077 3.203963 4.461444 3.722808 3.637717 0.000000 2.175276 2.742292 4.205697 5.169050 6.545641 6.800279 1.121892 4.966539 5.150234 2.837660 7.037407 6.371528 7.617677 7.456743 7.493430 7.440002 2.162353 6.446647 7.582105 5.316680 2.647590 4.078202 2.570114 2.949907 1.791406 0.000000 3.789479 2.701363 2.158724 3.449406 3.931842 9.629060 4.840507 1.096918 4.679942 3.775897 3.430950 2.184964 5.366529 10.772898 10.095715 9.699606 5.644228 5.902238 6.193962 8.333586 6.207056 7.301573 2.262325 3.472167 5.644538 4.702257 0.000000 2.513519 2.640803 2.745886 2.179514 3.465579 6.936352 3.375424 4.135776 1.093344 3.571595 4.668346 4.930912 3.929318 8.139645 6.762158 7.560953 3.226070 2.168639 3.450587 5.794734 4.325907 4.966531 3.756800 2.456614 3.877202 4.313019 4.848182 0.000000 2.119198 3.420785 4.002793 4.496098 5.589961 9.083203 2.680770 4.752727 4.483678 1.104447 6.141394 5.784279 6.459011 9.835052 9.336871 9.906482 4.003069 5.522480 6.437271 7.659202 5.202079 6.484191 3.792010 4.207526 2.303604 3.186718 4.869718 3.970831 0.000000 2.176701 2.809148 3.447900 4.459029 5.502416 9.247648 2.802868 3.777445 4.916028 1.119771 5.691503 4.952132 6.669393 10.047679 9.726458 9.833976 4.255974 6.174655 6.958411 7.780320 5.168733 6.557037 2.652522 3.791952 2.969935 2.725385 3.536638 4.515435 1.802347 0.000000 2.121030 2.709328 2.643491 3.181837 4.065923 9.520787 3.410309 3.177261 3.655260 1.102507 4.425548 4.052461 5.090829 10.489377 9.729648 10.127356 4.593242 4.752629 5.381510 8.126878 5.746237 6.983106 3.130670 3.708382 3.575034 3.842375 3.466518 3.545517 1.788005 1.796943 0.000000 6.302108 5.483136 3.961980 3.483279 2.187286 11.660369 7.728763 3.446597 4.664855 6.286964 1.096707 2.169265 2.719604 13.053289 11.581465 11.719916 8.202800 4.909882 4.110724 10.613570 9.045520 9.814076 5.898234 5.936481 8.357169 8.128073 4.343095 5.618364 7.098034 6.679553 5.363738 0.000000 5.721620 4.709789 3.454007 3.952710 3.451706 11.464941 7.013487 2.188336 5.388004 5.547132 2.165919 1.095552 4.660731 12.749525 11.721046 11.438553 7.725508 6.195521 5.894792 10.283824 8.396406 9.355789 4.636479 5.361859 7.734095 7.071653 2.504199 6.008479 6.535424 5.518352 4.803041 2.507962 0.000000 6.575501 6.050607 4.681216 3.479226 2.184679 11.179683 7.942804 4.898622 3.933572 6.793139 2.714762 4.103486 1.096925 12.599273 10.777824 11.391857 8.129796 3.446734 2.168602 10.284228 9.082311 9.633142 6.829779 6.257755 8.446978 8.630138 5.976117 5.026137 7.372021 7.522324 5.919259 2.473939 4.810781 0.000000 8.221479 8.484411 9.710682 9.881448 11.196605 2.208881 7.095311 10.859101 8.977618 9.492998 12.205148 12.055620 11.610445 1.104337 2.796308 3.517982 5.733656 9.506779 10.849861 2.752307 4.858174 3.638327 8.799507 7.619287 7.290384 7.314749 10.938664 8.021702 9.494275 9.874951 10.302578 13.197163 12.948863 12.653690 0.000000 9.404770 9.429681 10.566048 10.714141 11.943925 2.196453 8.383986 11.645706 9.868011 10.760046 12.908584 12.775505 12.322202 1.106158 2.785088 2.782580 6.964593 10.339245 11.591576 3.441767 5.963931 4.596655 9.704101 8.460349 8.737105 8.546041 11.725780 9.010770 10.888658 11.119197 11.508743 13.854259 13.632059 13.313855 1.793489 0.000000 8.446201 8.476909 9.749124 10.119049 11.428339 2.208882 7.297891 10.741953 9.426702 9.731640 12.278256 11.971182 11.998881 1.104385 3.518122 2.795942 6.009393 10.120420 11.411749 2.749472 4.837082 3.640566 8.589866 7.587338 7.674318 7.273194 10.680960 8.505453 9.888510 9.946351 10.565414 13.280197 12.767363 13.023825 1.789557 1.793413 0.000000 7.315301 7.170467 7.924032 7.696103 8.743858 2.207192 6.815638 9.099479 6.729578 8.765633 9.835774 9.995030 8.887396 3.517956 1.104302 2.797512 5.327021 6.939297 8.071293 2.748089 4.854778 3.617613 7.766599 6.124787 7.334205 7.336204 9.474284 6.085074 9.018218 9.379677 9.229604 10.676988 10.941156 9.817595 3.814002 3.801651 4.379937 0.000000 7.554723 7.740598 8.674467 8.493585 9.662686 2.207397 6.807134 9.933462 7.406145 8.920579 10.819115 10.940567 9.818297 2.795007 1.104371 3.518060 5.321140 7.636040 8.902692 2.751904 4.869646 3.625590 8.335969 6.797869 7.081748 7.353081 10.261429 6.594265 8.968736 9.542798 9.514988 11.718168 11.920519 10.809125 2.589446 3.138953 3.813352 1.789561 0.000000 8.832988 8.772295 9.630907 9.461205 10.532869 2.196126 8.143632 10.795311 8.477023 10.262945 11.618765 11.738408 10.666436 2.786358 1.106078 2.783230 6.632203 8.667038 9.810519 3.441912 5.973177 4.586852 9.289265 7.735427 8.565318 8.578366 11.101980 7.779254 10.437612 10.827655 10.815607 12.466380 12.667850 11.591477 3.141648 2.566149 3.802515 1.793377 1.793481 0.000000 8.141563 7.722951 8.781490 9.154469 10.306829 2.208908 7.315562 9.618767 8.666531 9.531962 11.021276 10.713060 10.902772 2.796513 3.518061 1.104407 6.022827 9.370764 10.483099 2.747765 4.821212 3.634209 7.785091 6.712222 8.016346 7.254719 9.576265 7.942448 9.959762 9.725531 10.198612 11.946950 11.433144 11.837386 3.815183 3.139114 2.591355 3.814821 4.380115 3.800503 0.000000 7.686358 7.166997 8.000981 8.139016 9.175308 2.208677 7.127916 8.904746 7.574369 9.146078 9.974472 9.855357 9.612206 3.517817 2.795574 1.104323 5.759228 8.105571 9.130800 2.750400 4.833190 3.629051 7.428581 6.076396 7.889927 7.285624 9.047656 6.979720 9.621284 9.497889 9.659493 10.832471 10.636165 10.501524 4.380734 3.798633 3.814811 2.591524 3.814934 3.136221 1.789363 0.000000 9.136741 8.767764 9.692922 9.821163 10.890740 2.196788 8.400264 10.632800 9.155205 10.583220 11.735916 11.621069 11.272658 2.782460 2.785828 1.106176 6.977136 9.617470 10.691697 3.441083 5.952082 4.592478 9.009431 7.696334 9.036494 8.531429 10.742925 8.489446 10.953858 10.925634 11.178383 12.599572 12.408280 12.171989 3.798913 2.559789 3.137745 3.144021 3.800934 2.563626 1.793463 1.793666 0.000000 2.795446 3.399943 4.498290 4.606989 6.015603 5.021018 2.227062 5.803953 3.752611 4.109750 7.049725 6.963124 6.585810 5.929385 5.132699 5.970361 1.098387 4.625443 6.015520 3.717462 2.140125 2.758476 4.127861 2.870480 2.601394 3.130086 6.100927 2.668057 4.207628 4.798370 4.751014 8.080289 7.944640 7.682107 5.668581 6.907320 6.215623 4.843834 4.814115 6.231842 6.254496 5.742046 6.943139 0.000000 4.917723 5.055693 4.688410 3.457905 3.941864 7.939388 5.730576 5.900020 2.163992 5.703386 5.376190 6.196535 3.433964 9.195011 7.274161 8.595683 5.367583 1.095889 2.189057 7.139572 6.381094 6.636345 6.169895 4.810887 6.008458 6.746644 6.833275 2.501421 5.881177 6.749143 5.411142 5.987095 7.274873 4.345950 9.024266 9.883417 9.804681 6.459020 7.020052 8.112714 9.234029 7.942954 9.326254 4.485729 0.000000 6.531976 6.359192 5.405643 3.958883 3.457261 10.082102 7.662979 6.190105 3.442478 7.015132 4.661944 5.891964 2.166372 11.444351 9.396373 10.507771 7.530991 2.192059 1.095825 9.338988 8.526741 8.844906 7.376291 6.308103 8.016536 8.573593 7.271215 4.349662 7.337435 7.977867 6.363399 4.812533 6.819633 2.504329 11.378513 12.079602 12.040095 8.459110 9.278273 10.145011 11.136669 9.700351 11.192333 6.791134 2.514712 0.000000 3.908726 3.961744 5.442700 6.247751 7.650155 4.719087 2.741346 6.287648 5.996922 5.025543 8.254106 7.668919 8.603518 5.307601 5.703342 5.259662 2.122556 7.167191 8.402120 3.288432 1.101908 2.157968 3.837295 3.445648 3.438927 2.372525 6.056440 5.069904 5.378957 5.033908 5.919346 9.338310 8.393912 9.644786 5.349231 6.382016 5.016552 5.713468 5.748602 6.717189 4.963978 5.267466 6.341928 3.103788 7.287444 9.320774 0.000000 0.4219074 0.1068302 0.0961472 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= 259 259 259 259 259 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 13545 LenP2D= 41578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.13D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 254 255 255 255 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -868.256743203629 -868.414531778279 -0.157788574650 -868.655006042601 -0.240474264322 -868.650777046928 0.004228995674 -868.666153883808 -0.015376836880 -868.668082915268 -0.001929031460 -868.668151859243 -0.000068943975 -868.668166042632 -0.000014183389 -868.668269746062 -0.000103703430 -868.668276294000 -0.000006547938 -868.668273589446 0.000002704554 -868.668276812887 -0.000003223442 -868.668276900144 -0.000000087257 -868.668276901656 -0.000000001512 -868.668276901827 -0.000000000171 -868.668276901834 -0.000000000008 -868.668276901812 0.000000000022 -868.668276902 17 8.654304969308e+02 -5.274173375995e+03 1.911236571318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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. 2.59421447e-01 1.97890457e-01 1.28254922e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 -0.000697871 -0.004095452 -0.007894841 -0.007119264 -0.009317786 0.007250328 0.003899498 0.025398159 0.018366198 0.009380003 0.003721757 -0.001952376 -0.010238710 -0.004869429 0.000288940 -0.003275796 0.002147636 -0.000448725 0.011438030 -0.002764832 -0.008385173 0.010398002 0.000493996 0.003410189 0.016174679 -0.019735265 -0.012874112 -0.002604218 0.004856414 -0.023479691 -0.016652579 0.013430281 0.009219722 -0.022766518 -0.012430470 0.000928242 -0.000179297 -0.021796615 -0.008323956 0.006054508 0.006838751 -0.002783407 -0.004515379 -0.004930504 -0.006337622 -0.001883303 -0.001154454 0.009125393 -0.015557148 0.006048769 -0.012015180 0.020562052 0.011713231 -0.000587882 -0.024337667 -0.010714084 0.002257186 0.053938489 -0.048315160 0.004129068 0.015913657 -0.005782558 0.007875772 -0.044055925 0.044661854 0.000244370 -0.001185647 0.010354202 0.009840518 0.007803449 -0.000962634 -0.008435844 -0.003845718 0.004111925 -0.006928133 0.004981631 0.009881242 0.010622254 0.004233124 0.004849683 0.001104431 0.002934727 0.007192339 0.001363823 0.005426123 0.003057547 -0.004681724 -0.002457714 0.006761612 0.011880418 -0.003780664 -0.004210351 0.005514996 -0.004312993 -0.004755724 -0.000614176 -0.005435674 0.002871675 0.002521397 -0.006118077 -0.000351593 0.001508897 -0.000889804 0.001543202 -0.005230950 0.003846380 -0.005759473 0.000811948 0.000737013 0.003879711 0.003877593 -0.004724176 -0.002179227 0.002115319 -0.000011250 0.002492894 -0.004983247 0.005754021 -0.003540259 0.001448734 0.001324618 0.004529157 0.002967898 -0.004887425 -0.002433028 0.000837448 0.005285877 -0.004283319 -0.001335083 -0.001315009 -0.004538036 -0.004079414 0.005192192 -0.002836570 -0.002463798 -0.001476657 -0.006253451 -0.002071857 -0.000953587 0.007174239 0.006396109 0.053938489 0.011379523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.695601096268 -868.695630385648 -0.000029289380 -868.695630333502 0.000000052146 -868.695630447050 -0.000000113548 -868.695630463554 -0.000000016504 -868.695630467536 -0.000000003981 -868.695630467599 -0.000000000063 -868.695630467645 -0.000000000046 -868.695630467646 -0.000000000001 -868.695630468 9 8.639065893041e+02 -5.194300481023e+03 1.872248408709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.991667 -9.937741 -9.926252 -9.920961 -9.919555 -9.910889 -9.910524 -9.909805 -9.908664 -9.905942 -9.902612 -9.901527 -9.901346 -9.901246 -9.900701 -9.900316 -9.899713 -9.899374 -9.893831 -9.886701 -9.886375 -9.885951 -0.839515 -0.787726 -0.751888 -0.740824 -0.726750 -0.703916 -0.668009 -0.665045 -0.656239 -0.626818 -0.619775 -0.617701 -0.617504 -0.563209 -0.551977 -0.547498 -0.531381 -0.512981 -0.503069 -0.456490 -0.453362 -0.448522 -0.437091 -0.424235 -0.414820 -0.411086 -0.404973 -0.393452 -0.390776 -0.390028 -0.376080 -0.369162 -0.361115 -0.351233 -0.347605 -0.345472 -0.344821 -0.342986 -0.338830 -0.325426 -0.322040 -0.319624 -0.319176 -0.315232 -0.309834 -0.299142 -0.297055 -0.289185 -0.284446 -0.281231 -0.276770 -0.245077 -0.221360 -0.216745 -0.197958 -0.187626 -0.164828 -0.066679 -0.052548 -0.036574 -0.003544 0.018661 0.052101 0.073454 0.073920 0.087439 0.098271 0.099737 0.107804 0.111693 0.119324 0.121786 0.122231 0.125957 0.128061 0.131394 0.132661 0.139067 0.141759 0.143373 0.144807 0.148535 0.151847 0.160322 0.165196 0.166019 0.168701 0.170399 0.177425 0.180710 0.182052 0.188010 0.191697 0.201484 0.204438 0.208066 0.209135 0.210986 0.221602 0.234285 0.236743 0.240684 0.243196 0.251077 0.253400 0.256074 0.266525 0.274333 0.280579 0.281941 0.284378 0.289101 0.296629 0.300026 0.305061 0.307530 0.312932 0.321033 0.325218 0.332357 0.334362 0.346273 0.346649 0.353746 0.355429 0.359161 0.363263 0.367754 0.368890 0.375691 0.378495 0.383256 0.384531 0.387484 0.392992 0.399089 0.399802 0.404098 0.406311 0.413250 0.418312 0.419618 0.430038 0.433150 0.439202 0.443035 0.457065 0.462191 0.464892 0.468467 0.483902 0.491693 0.513227 0.527106 0.542929 0.546471 0.556769 0.570298 0.575130 0.585576 0.590893 0.591362 0.604774 0.614652 0.622747 0.636346 0.649138 0.672702 0.684892 0.687869 0.711475 0.733374 0.741535 0.771880 0.785788 0.797182 0.807850 0.840018 0.859412 0.869992 0.876966 0.893304 0.919313 0.933887 0.947707 0.948566 0.953096 0.954993 0.962819 0.967217 0.985658 1.000941 1.013377 1.029878 1.032311 1.043654 1.059532 1.064022 1.064744 1.072542 1.096034 1.112090 1.124068 1.129760 1.143098 1.146409 1.146966 1.149814 1.170024 1.185128 1.202801 1.229172 1.241657 1.246502 1.247762 1.262591 1.270891 1.290076 1.298100 1.331603 1.350892 1.388336 1.445940 1.470413 1.493057 1.551082 22.304705 22.366895 22.482020 22.520580 22.553226 22.572405 22.580530 22.583731 22.624414 22.624621 22.625460 22.629389 22.658260 22.683648 22.686336 22.709302 22.731642 22.739434 22.779147 22.804427 22.862534 31.531392 22.049631 15.960981 15.957810 15.955750 15.956743 15.953480 15.954346 15.953181 15.955461 15.957353 15.955263 15.954476 15.955548 15.945390 15.954544 15.954567 15.958605 15.955523 15.953657 15.956761 15.956785 15.956784 1.717754 1.486994 1.411123 1.508431 1.559499 1.576608 1.657207 1.638048 1.602293 1.553982 1.600526 1.342860 1.342485 1.551440 1.468943 1.494526 1.466018 1.429335 1.312030 1.193481 1.297137 1.261419 1.186380 1.116748 1.165924 1.193500 1.238514 1.176292 0.982774 1.029552 1.259721 1.295849 1.273105 1.308834 1.264483 0.991200 0.998380 1.003451 1.256774 1.222285 1.168806 1.059222 1.282642 1.340978 1.336757 1.169456 1.204803 1.499298 1.032089 1.387670 1.204903 1.140765 1.249972 1.167550 1.252439 1.240333 1.667068 1.388445 1.425153 1.419100 1.444228 1.480486 1.578941 1.056911 1.372354 1.117836 1.157788 1.136347 1.289958 1.221188 1.244886 1.169303 1.251417 1.154928 1.069176 1.206379 1.433976 1.468295 1.190388 1.441996 1.208486 1.279515 1.094020 1.207482 1.184199 1.146175 1.121141 0.930412 0.966552 1.022251 1.216033 1.304008 1.254644 1.504105 1.275011 1.217052 1.283421 1.378417 1.437908 1.100284 1.205543 1.491661 1.460399 1.303455 1.322013 1.345562 1.355343 1.339751 1.370466 1.388934 1.298726 1.306622 1.404876 1.360992 1.330995 1.413175 1.415550 1.686119 1.677780 1.486053 1.738040 1.695710 1.624712 1.549245 1.670516 2.076697 1.755728 1.811011 1.821890 1.665966 1.887368 1.744919 0.959145 2.087416 1.577132 1.904048 1.827998 2.184877 2.026585 2.005632 2.250557 1.682217 1.966801 2.058133 2.404998 1.791502 1.700432 1.705025 1.706971 2.035131 1.754101 1.814163 2.099656 1.880278 1.831367 1.891957 1.886697 2.500873 1.942809 1.802339 2.186435 2.250277 2.203818 2.222409 1.947093 2.554446 3.303890 2.016991 2.252849 2.067399 2.893647 2.482706 2.560059 2.080010 2.079875 2.214164 2.214214 2.794488 2.783814 2.737205 2.783136 2.855083 2.770898 3.737745 3.134777 3.177924 3.005219 2.923226 2.944120 2.764724 2.925918 2.986222 2.872791 2.829442 2.915557 2.757803 2.692595 2.615764 2.625430 2.871763 2.773635 2.647834 2.572175 2.716912 2.676144 2.587236 2.680436 2.680211 2.647474 2.681876 2.898306 2.918117 2.978045 2.578588 2.622118 3.083867 3.058158 2.803707 3.132309 2.852225 2.970845 2.885599 2.892421 2.917295 2.937863 3.742920 57.408321 57.388305 57.406631 57.401130 57.396315 57.397093 57.399249 57.397683 57.399954 57.398614 57.402378 57.394211 57.403639 57.390359 57.389687 57.399698 57.394142 57.396789 57.391177 57.377810 57.445394 80.072661 8.639065893041D+02 PT6606.400S 2017-04-14T04:42:43.000+02:00 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 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 -0.017142 -0.597063 0.409638 0.165713 0.418741 0.194839 -0.480210 -0.418615 -0.375502 -0.667954 -0.469951 -0.273880 -0.454068 -0.710517 -0.710800 -0.710384 -0.181954 -0.283219 -0.246658 0.080209 -0.291340 -0.119450 0.209793 0.253139 0.234625 0.190358 0.250154 0.249022 0.226421 0.188777 0.268109 0.241145 0.230476 0.239270 0.224484 0.213568 0.223773 0.223228 0.223381 0.213749 0.223452 0.224741 0.213632 0.264935 0.230856 0.231550 0.246931 0.00000 -9.91089 -9.91052 -9.90981 -9.90866 -9.90594 -9.90261 -9.90153 -9.90135 -9.90125 -9.90070 -9.90032 -9.89971 -9.89937 -9.89383 -9.88670 -9.88637 -9.88595 -0.83951 -0.78773 -0.75189 -0.74082 -0.72675 -0.70392 -0.66801 -0.66505 -0.65624 -0.62682 -0.61977 -0.61770 -0.61750 -0.56321 -0.55198 -0.54750 -0.53138 -0.51298 -0.50307 -0.45649 -0.45336 -0.44852 -0.43709 -0.42423 -0.41482 -0.41109 -0.40497 -0.39345 -0.39078 -0.39003 -0.37608 -0.36916 -0.36111 -0.35123 -0.34760 -0.34547 -0.34482 -0.34299 -0.33883 -0.32543 -0.32204 -0.31962 -0.31918 -0.31523 -0.30983 -0.29914 -0.29705 -0.28918 -0.28445 -0.28123 -0.27677 -0.24508 -0.22136 -0.21674 -0.19796 -0.18763 -0.16483 -0.06668 -0.05255 -0.03657 -0.00354 0.01866 0.05210 0.07345 0.07392 0.08744 0.09827 0.09974 0.10780 0.11169 0.11932 0.12179 0.12223 0.12596 0.12806 0.13139 0.13266 0.13907 0.14176 0.14337 0.14481 0.14854 0.15185 0.16032 0.16520 0.16602 0.16870 0.17040 0.17742 0.18071 0.18205 0.18801 0.19170 0.20148 0.20444 0.20807 0.20914 0.21099 0.22160 0.23429 0.23674 0.24068 0.24320 0.25108 0.25340 0.25607 0.26653 0.27433 0.28058 0.28194 0.28438 0.28910 0.29663 0.30003 0.30506 0.30753 0.31293 0.32103 0.32522 0.33236 0.33436 0.34627 0.34665 0.35375 0.35543 0.35916 0.36326 0.36775 0.36889 0.37569 0.37850 0.38326 0.38453 0.38748 0.39299 0.39909 0.39980 0.40410 0.40631 0.41325 0.41831 0.41962 0.43004 0.43315 0.43920 0.44303 0.45707 0.46219 0.46489 0.46847 0.48390 0.49169 0.51323 0.52711 0.54293 0.54647 0.55677 0.57030 0.57513 0.58558 0.59089 0.59136 0.60477 0.61465 0.62275 0.63635 0.64914 0.67270 0.68489 0.68787 0.71147 0.73337 0.74154 0.77188 0.78579 0.79718 0.80785 0.84002 0.85941 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15943 0.83088 0.83322 0.74491 0.89049 1.09586 1.01374 0.05228 0.29574 0.17251 1.17430 0.81406 0.72531 0.72066 0.91847 0.91480 0.81217 0.14245 0.22418 0.09725 1.17439 0.81384 0.75436 0.39820 0.87489 0.86352 0.84275 -0.05092 -0.12751 0.02999 1.17435 0.81371 0.75005 0.51061 0.88332 0.87292 0.84768 -0.08215 0.00305 0.09071 1.17436 0.81380 0.75496 0.44629 0.88326 0.88093 0.84085 -0.19349 -0.06663 0.06373 1.17438 0.81404 0.73117 0.50500 0.84684 0.85559 0.87269 0.03269 0.01178 -0.01232 1.17433 0.81416 0.73290 0.65353 0.80963 0.88484 0.94371 0.05304 0.14770 0.23230 1.17439 0.81402 0.75182 0.55794 0.88301 0.88658 0.84284 0.13661 0.23760 0.19367 1.17438 0.81392 0.75428 0.56455 0.90185 0.88688 0.82486 0.21905 0.06784 0.14475 1.17428 0.81432 0.73309 0.69736 0.87812 0.87765 0.92365 0.16378 0.16868 0.20136 1.17438 0.81399 0.75208 0.56891 0.89409 0.88589 0.83299 0.17477 0.19321 0.17256 1.17440 0.81413 0.75302 0.52480 0.88714 0.87860 0.84395 0.10657 0.06465 0.19656 1.17438 0.81400 0.75163 0.55872 0.90147 0.87405 0.83732 0.20617 0.13413 0.18910 1.17429 0.81429 0.72708 0.70131 0.86086 0.91157 0.92243 0.15008 0.19943 0.23020 1.17428 0.81429 0.72698 0.70226 0.92400 0.86842 0.90344 0.21884 0.15856 0.20014 1.17429 0.81429 0.72704 0.70147 0.92434 0.91912 0.85145 0.22597 0.22291 0.13001 1.17448 0.81397 0.75839 0.49927 0.86296 0.87585 0.82886 0.04816 0.13714 0.15824 1.17441 0.81411 0.75309 0.53528 0.88351 0.87997 0.84279 0.09600 0.07436 0.21239 1.17441 0.81414 0.75400 0.53380 0.87925 0.88926 0.83662 0.03281 0.17340 0.15514 1.17456 0.81372 0.75390 0.33185 0.88033 0.85344 0.79064 0.03221 0.09614 0.20215 1.17438 0.81406 0.75526 0.50081 0.87709 0.88206 0.86102 0.09677 0.15620 0.16372 1.17446 0.81376 0.74744 0.36335 0.89388 0.86250 0.81262 0.10427 0.12350 0.21235 0.51230 0.28988 0.51179 0.23887 0.51110 0.26782 0.51051 0.30456 0.51680 0.24792 0.51318 0.20922 0.51368 0.26371 0.50915 0.30511 0.51210 0.23454 0.51595 0.24661 0.51640 0.25852 0.51618 0.24882 0.51056 0.26696 0.51053 0.27989 0.51066 0.26783 0.51054 0.26653 0.51064 0.26822 0.51062 0.28103 0.51065 0.26814 0.51047 0.26599 0.51056 0.27988 0.51272 0.23597 0.51641 0.25942 0.51639 0.25810 0.51032 0.26077 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 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 -0.089072 -0.543658 0.426502 0.135748 0.401937 0.168143 -0.446147 -0.478482 -0.352368 -0.632290 -0.462870 -0.243815 -0.440949 -0.691521 -0.691227 -0.690882 -0.157305 -0.265918 -0.242846 0.071047 -0.281368 -0.108137 0.197824 0.249346 0.221075 0.184927 0.235280 0.277602 0.222611 0.185735 0.253358 0.237437 0.225080 0.235003 0.222482 0.209577 0.221511 0.222927 0.221141 0.208347 0.221213 0.223546 0.209556 0.251313 0.224167 0.225508 0.228912 0.00000 3.18206437e-01 2.15987509e-01 1.06419405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8088 0.5490 0.2705 1.0143 -119.0953 -122.1680 -131.2704 -3.4689 -1.9833 4.0619 5.0826 2.0100 -7.0925 -3.4689 -1.9833 4.0619 -6.3086 -0.1633 -3.7035 -27.2330 -58.6197 43.1434 -14.7479 3.7293 -9.9610 -8.6616 -11430.2939 -2484.7544 -1114.9379 6.2526 -173.2447 120.9751 34.3586 -105.0404 2.3377 -2346.3514 -2212.9118 -563.6231 24.9132 22.6820 -0.0830 0 -868.6956305 4.649E-9 1.408E-5 3.7787653,1.4943502,-5.2731155,-2.57905,-1.4745588,3.019887 C01 [X(C21H25N1)] 0.3182064 0.2159875 0.1064194 @ 0.000003633 0.000012383 -0.000046686 0.000019476 0.000014594 0.000056808 -0.000000152 -0.000032035 -0.000016739 -0.000036578 -0.000024302 0.000009285 0.000047445 0.000040782 -0.000003592 -0.000002040 0.000039371 0.000020605 -0.000025278 0.000005165 0.000005125 0.000000701 0.000017135 -0.000008117 0.000002620 0.000032032 0.000014924 0.000007102 -0.000017365 0.000031607 -0.000012998 -0.000019992 0.000000954 0.000003660 0.000005887 0.000010951 -0.000016259 -0.000010931 0.000002075 0.000013555 -0.000010983 0.000000290 0.000003970 -0.000002442 -0.000005065 0.000003058 -0.000018336 -0.000010917 0.000015595 -0.000027733 -0.000005702 0.000009887 0.000003233 -0.000008882 -0.000008025 -0.000000128 0.000004446 -0.000001800 -0.000003554 -0.000005911 -0.000020705 -0.000002686 0.000034103 0.000017883 -0.000016384 -0.000001579 0.000002346 -0.000008979 -0.000005988 -0.000007962 0.000004115 -0.000013680 -0.000002428 0.000018603 0.000024838 0.000002853 -0.000005592 -0.000004903 -0.000005333 -0.000007561 0.000009822 0.000001474 -0.000012389 -0.000006807 -0.000011929 -0.000000978 -0.000005339 0.000002930 0.000001340 -0.000003137 -0.000001722 0.000007252 -0.000006210 0.000002421 0.000001386 -0.000005689 0.000004953 0.000000859 0.000000732 0.000003393 0.000001068 -0.000004771 -0.000000675 0.000000415 0.000000661 -0.000007036 0.000003498 -0.000004638 -0.000006276 -0.000002930 -0.000001554 -0.000002989 -0.000004946 -0.000008268 -0.000004968 -0.000001616 -0.000004295 -0.000002098 -0.000001652 -0.000007597 0.000000498 -0.000000486 -0.000003784 0.000003151 0.000001777 0.000002559 -0.000005907 0.000002659 -0.000005563 -0.000001879 0.000010576 0.000000259 -0.000005007 -0.000002284 -0.000000473 0.000006153 0.000003403 -0.000005753 0.000011285 0.000008750 -0.000018402 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47NCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000005402 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47NCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20006.inp" -scrdir="/scratch/" chk=000005402-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 000005402 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 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 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 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 (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| 0.000075 0.000018 0.022438 0.008131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.268018e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.4498415765 270 628 270 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47NCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489615 0.000000 2.534947 1.523234 0.000000 3.203326 2.595413 1.447135 0.000000 4.569893 3.911851 2.499673 1.451741 0.000000 7.434485 7.343507 8.415086 8.551054 9.768623 0.000000 1.487633 2.462447 3.843671 4.540416 5.959245 6.566916 0.000000 3.602177 2.521920 1.401204 2.454978 2.835034 9.497580 4.854593 0.000000 3.184194 3.022267 2.527479 1.435993 2.480057 7.758158 4.290727 3.786542 0.000000 1.477757 2.473045 3.017888 3.737733 4.851799 8.847332 2.459156 3.693905 3.988732 0.000000 5.230522 4.386627 2.865288 2.494444 1.434334 10.716271 6.644305 2.445870 3.792599 5.286896 0.000000 4.845502 3.854813 2.473243 2.857340 2.454482 10.597539 6.187329 1.429489 4.292476 4.805034 1.394343 0.000000 5.560623 5.085607 3.807780 2.491203 1.434785 10.187252 6.895027 4.269706 2.836665 5.885482 2.498075 3.769389 0.000000 8.378574 8.448311 9.640993 9.854416 11.132002 1.559164 7.314665 10.721217 9.040316 9.711721 12.077323 11.894720 11.581377 0.000000 7.736142 7.713412 8.614047 8.486297 9.614558 1.557942 7.039825 9.798153 7.509722 9.162012 10.698652 10.781996 9.815527 2.547302 0.000000 8.077807 7.706250 8.680129 8.880133 9.999240 1.559209 7.332981 9.617128 8.259931 9.516150 10.821300 10.651657 10.463155 2.546622 2.547213 0.000000 2.494942 3.024296 4.374487 4.823523 6.272233 5.100570 1.511494 5.540997 4.266282 3.796734 7.129453 6.826240 7.045352 5.920416 5.528369 5.934776 0.000000 4.482121 4.418868 3.801054 2.465713 2.846028 8.293453 5.512094 4.920230 1.397274 5.183020 4.280338 5.124347 2.446913 9.602931 7.788802 8.824538 5.341429 0.000000 5.532167 5.291498 4.309838 2.863129 2.462485 9.527391 6.716332 5.120108 2.455646 6.029138 3.774929 4.916891 1.395967 10.892593 8.989392 9.933986 6.664162 1.430642 0.000000 6.020780 5.988557 7.158514 7.411726 8.709744 1.484085 5.102169 8.244746 6.687815 7.412370 9.620130 9.418145 9.253137 2.483787 2.483561 2.482572 3.660256 7.392162 8.676462 0.000000 3.635115 3.800973 5.209370 5.780150 7.201468 4.153536 2.540043 6.245176 5.309822 4.917049 7.972327 7.566745 8.015428 4.897677 4.908689 4.883180 1.367880 6.370657 7.667760 2.669587 0.000000 4.864405 4.906725 6.176991 6.553603 7.917216 2.723926 3.885693 7.257606 5.916798 6.225171 8.780798 8.497457 8.577245 3.565063 3.552240 3.559503 2.489423 6.781153 8.090151 1.239917 1.430631 0.000000 2.157035 1.120772 2.154616 3.491890 4.649322 7.674688 2.764353 2.560845 4.111532 2.781554 4.826365 3.987914 5.939575 8.702362 8.240837 7.924398 3.489819 5.504378 6.293482 6.294503 3.991495 5.181943 0.000000 2.097281 1.107811 2.166212 2.880695 4.230253 6.335804 2.604555 3.241834 2.980385 3.398637 4.863331 4.476526 5.255791 7.514858 6.694712 6.647437 2.560852 4.300549 5.289378 5.035062 3.132895 4.037590 1.786037 0.000000 2.093809 3.393148 4.624304 5.185104 6.563630 7.068683 1.109432 5.633260 4.808258 2.563888 7.299682 6.907341 7.403574 7.663562 7.468369 8.001234 2.146054 5.903159 7.131968 5.636077 3.203963 4.461444 3.722808 3.637717 0.000000 2.175276 2.742292 4.205696 5.169050 6.545641 6.800279 1.121893 4.966539 5.150235 2.837660 7.037407 6.371529 7.617677 7.456743 7.493430 7.440002 2.162354 6.446648 7.582106 5.316680 2.647591 4.078202 2.570114 2.949907 1.791407 0.000000 3.789480 2.701362 2.158724 3.449405 3.931842 9.629060 4.840507 1.096918 4.679942 3.775897 3.430950 2.184965 5.366529 10.772898 10.095715 9.699605 5.644228 5.902238 6.193962 8.333586 6.207056 7.301573 2.262325 3.472166 5.644538 4.702256 0.000000 2.513519 2.640804 2.745886 2.179514 3.465579 6.936353 3.375424 4.135776 1.093344 3.571595 4.668346 4.930912 3.929317 8.139645 6.762158 7.560954 3.226071 2.168638 3.450586 5.794735 4.325908 4.966531 3.756801 2.456615 3.877203 4.313020 4.848182 0.000000 2.119198 3.420786 4.002793 4.496099 5.589961 9.083204 2.680770 4.752727 4.483679 1.104447 6.141394 5.784280 6.459011 9.835053 9.336871 9.906483 4.003070 5.522480 6.437272 7.659202 5.202080 6.484192 3.792010 4.207526 2.303604 3.186719 4.869718 3.970832 0.000000 2.176701 2.809148 3.447899 4.459029 5.502415 9.247648 2.802868 3.777444 4.916028 1.119771 5.691503 4.952133 6.669392 10.047679 9.726457 9.833976 4.255975 6.174655 6.958411 7.780319 5.168734 6.557036 2.652522 3.791951 2.969934 2.725385 3.536638 4.515435 1.802347 0.000000 2.121031 2.709328 2.643491 3.181837 4.065923 9.520788 3.410308 3.177261 3.655260 1.102507 4.425548 4.052462 5.090829 10.489378 9.729647 10.127356 4.593243 4.752630 5.381510 8.126878 5.746237 6.983106 3.130671 3.708382 3.575034 3.842376 3.466518 3.545517 1.788005 1.796943 0.000000 6.302108 5.483135 3.961981 3.483279 2.187286 11.660370 7.728763 3.446597 4.664855 6.286965 1.096707 2.169265 2.719604 13.053290 11.581464 11.719916 8.202800 4.909882 4.110724 10.613570 9.045520 9.814076 5.898235 5.936481 8.357169 8.128074 4.343095 5.618364 7.098035 6.679553 5.363738 0.000000 5.721621 4.709788 3.454008 3.952710 3.451705 11.464941 7.013487 2.188336 5.388004 5.547133 2.165919 1.095552 4.660730 12.749525 11.721046 11.438553 7.725508 6.195521 5.894792 10.283824 8.396406 9.355789 4.636480 5.361859 7.734095 7.071654 2.504200 6.008479 6.535424 5.518352 4.803041 2.507962 0.000000 6.575501 6.050606 4.681216 3.479227 2.184679 11.179683 7.942803 4.898622 3.933572 6.793139 2.714762 4.103485 1.096926 12.599273 10.777824 11.391857 8.129796 3.446734 2.168602 10.284228 9.082311 9.633142 6.829779 6.257755 8.446978 8.630139 5.976117 5.026136 7.372021 7.522323 5.919259 2.473939 4.810781 0.000000 8.221478 8.484411 9.710682 9.881448 11.196605 2.208881 7.095312 10.859101 8.977618 9.492998 12.205149 12.055620 11.610445 1.104337 2.796308 3.517982 5.733655 9.506779 10.849862 2.752307 4.858174 3.638327 8.799506 7.619287 7.290384 7.314748 10.938663 8.021703 9.494275 9.874951 10.302578 13.197163 12.948863 12.653690 0.000000 9.404769 9.429681 10.566048 10.714141 11.943925 2.196453 8.383987 11.645706 9.868011 10.760046 12.908584 12.775506 12.322202 1.106157 2.785089 2.782581 6.964593 10.339245 11.591576 3.441767 5.963931 4.596655 9.704100 8.460349 8.737106 8.546041 11.725780 9.010770 10.888658 11.119197 11.508743 13.854259 13.632059 13.313855 1.793489 0.000000 8.446201 8.476909 9.749124 10.119049 11.428340 2.208882 7.297892 10.741953 9.426702 9.731640 12.278257 11.971183 11.998881 1.104385 3.518122 2.795943 6.009392 10.120420 11.411750 2.749473 4.837082 3.640566 8.589865 7.587338 7.674318 7.273194 10.680960 8.505454 9.888511 9.946351 10.565414 13.280197 12.767364 13.023826 1.789556 1.793413 0.000000 7.315301 7.170468 7.924032 7.696103 8.743859 2.207193 6.815639 9.099480 6.729578 8.765633 9.835775 9.995031 8.887396 3.517957 1.104302 2.797512 5.327021 6.939298 8.071293 2.748089 4.854778 3.617614 7.766599 6.124787 7.334206 7.336205 9.474285 6.085075 9.018219 9.379677 9.229605 10.676988 10.941156 9.817595 3.814002 3.801651 4.379938 0.000000 7.554723 7.740598 8.674467 8.493585 9.662687 2.207398 6.807134 9.933462 7.406145 8.920579 10.819115 10.940568 9.818297 2.795007 1.104371 3.518060 5.321140 7.636040 8.902692 2.751904 4.869646 3.625590 8.335968 6.797870 7.081749 7.353082 10.261429 6.594265 8.968737 9.542798 9.514988 11.718168 11.920519 10.809125 2.589447 3.138953 3.813352 1.789561 0.000000 8.832988 8.772296 9.630907 9.461205 10.532870 2.196126 8.143633 10.795312 8.477023 10.262945 11.618766 11.738409 10.666436 2.786358 1.106079 2.783230 6.632203 8.667038 9.810520 3.441913 5.973178 4.586852 9.289265 7.735428 8.565319 8.578367 11.101980 7.779254 10.437613 10.827655 10.815607 12.466381 12.667851 11.591478 3.141649 2.566149 3.802516 1.793378 1.793481 0.000000 8.141562 7.722951 8.781490 9.154468 10.306830 2.208907 7.315562 9.618767 8.666531 9.531962 11.021276 10.713061 10.902771 2.796513 3.518061 1.104407 6.022826 9.370763 10.483099 2.747766 4.821211 3.634209 7.785090 6.712222 8.016346 7.254718 9.576264 7.942449 9.959762 9.725530 10.198611 11.946950 11.433143 11.837386 3.815182 3.139114 2.591355 3.814821 4.380115 3.800503 0.000000 7.686357 7.166996 8.000981 8.139015 9.175308 2.208677 7.127917 8.904746 7.574369 9.146078 9.974472 9.855357 9.612205 3.517817 2.795575 1.104324 5.759228 8.105571 9.130800 2.750401 4.833190 3.629052 7.428581 6.076396 7.889927 7.285624 9.047656 6.979721 9.621284 9.497889 9.659493 10.832471 10.636165 10.501524 4.380735 3.798634 3.814812 2.591524 3.814935 3.136222 1.789364 0.000000 9.136741 8.767765 9.692923 9.821163 10.890741 2.196788 8.400265 10.632800 9.155206 10.583219 11.735916 11.621070 11.272658 2.782460 2.785829 1.106176 6.977136 9.617470 10.691698 3.441084 5.952082 4.592478 9.009431 7.696335 9.036495 8.531430 10.742925 8.489447 10.953859 10.925634 11.178384 12.599572 12.408280 12.171990 3.798913 2.559790 3.137746 3.144022 3.800935 2.563627 1.793463 1.793667 0.000000 2.795446 3.399943 4.498290 4.606988 6.015603 5.021019 2.227063 5.803953 3.752611 4.109750 7.049725 6.963125 6.585809 5.929386 5.132698 5.970361 1.098388 4.625443 6.015520 3.717462 2.140126 2.758476 4.127861 2.870480 2.601395 3.130086 6.100927 2.668057 4.207629 4.798370 4.751014 8.080289 7.944640 7.682106 5.668582 6.907320 6.215624 4.843834 4.814115 6.231843 6.254495 5.742046 6.943139 0.000000 4.917723 5.055693 4.688410 3.457906 3.941864 7.939388 5.730576 5.900020 2.163992 5.703386 5.376190 6.196535 3.433964 9.195011 7.274161 8.595683 5.367583 1.095889 2.189058 7.139571 6.381094 6.636345 6.169895 4.810888 6.008459 6.746645 6.833275 2.501420 5.881178 6.749143 5.411142 5.987095 7.274873 4.345950 9.024266 9.883417 9.804681 6.459020 7.020052 8.112714 9.234029 7.942954 9.326254 4.485729 0.000000 6.531976 6.359191 5.405643 3.958883 3.457261 10.082102 7.662978 6.190105 3.442478 7.015132 4.661944 5.891964 2.166372 11.444351 9.396372 10.507771 7.530991 2.192059 1.095825 9.338988 8.526740 8.844906 7.376291 6.308103 8.016536 8.573593 7.271214 4.349661 7.337435 7.977867 6.363399 4.812533 6.819633 2.504329 11.378513 12.079601 12.040095 8.459109 9.278272 10.145011 11.136668 9.700350 11.192333 6.791133 2.514712 0.000000 3.908726 3.961745 5.442700 6.247751 7.650155 4.719087 2.741346 6.287648 5.996922 5.025543 8.254106 7.668919 8.603518 5.307601 5.703342 5.259662 2.122556 7.167191 8.402120 3.288432 1.101908 2.157968 3.837295 3.445648 3.438928 2.372525 6.056440 5.069905 5.378957 5.033908 5.919346 9.338310 8.393912 9.644786 5.349231 6.382016 5.016552 5.713468 5.748603 6.717189 4.963977 5.267465 6.341928 3.103789 7.287444 9.320773 0.000000 C21H25N 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 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47NCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4219074 0.1068302 0.0961472 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= 16653 NPrTT= 83973 LenC2= 13545 LenP2D= 41578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.13D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 254 255 255 255 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -868.322175538353 -868.465664559403 -0.143489021050 -868.684077416774 -0.218412857370 -868.672844129182 0.011233287592 -868.693490216741 -0.020646087560 -868.695426591953 -0.001936375212 -868.695521311923 -0.000094719970 -868.695534602028 -0.000013290105 -868.695617142371 -0.000082540343 -868.695622876942 -0.000005734571 -868.695620794932 0.000002082011 -868.695623210043 -0.000002415111 -868.695623279102 -0.000000069059 -868.695623281753 -0.000000002651 -868.695623281906 -0.000000000153 -868.695623281983 -0.000000000077 -868.695623281973 0.000000000010 -868.695623282 17 8.639065886819e+02 -5.194300490696e+03 1.872248437156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241036 IEndB= 241036 NGot= 402653184 MDV= 402501959 LenX= 402501959 LenY= 402428618 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 6.15D+02 1.26D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.33D+02 2.66D+00. 141 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.06D+00 9.36D-02. 141 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.76D-04 1.99D-03. 75 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.10D-08 1.57D-05. 5 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.41D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.74D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 647 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.105 -10.460 243.353 12.247 -30.231 192.960 534.639 -30.597 457.068 34.191 -94.401 369.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5762.200S 2017-04-14T05:07:06.000+02:00 -13.99166 -9.93774 -9.92625 -9.92096 -9.91955 -9.91089 -9.91053 -9.90981 -9.90866 -9.90594 -9.90261 -9.90153 -9.90135 -9.90124 -9.90070 -9.90032 -9.89971 -9.89937 -9.89383 -9.88670 -9.88637 -9.88595 -0.83951 -0.78773 -0.75189 -0.74082 -0.72675 -0.70392 -0.66801 -0.66504 -0.65624 -0.62682 -0.61977 -0.61770 -0.61750 -0.56321 -0.55198 -0.54750 -0.53138 -0.51298 -0.50307 -0.45649 -0.45336 -0.44852 -0.43709 -0.42423 -0.41482 -0.41109 -0.40497 -0.39345 -0.39078 -0.39003 -0.37608 -0.36916 -0.36111 -0.35123 -0.34760 -0.34547 -0.34482 -0.34299 -0.33883 -0.32543 -0.32204 -0.31962 -0.31918 -0.31523 -0.30983 -0.29914 -0.29705 -0.28919 -0.28445 -0.28123 -0.27677 -0.24507 -0.22136 -0.21674 -0.19796 -0.18762 -0.16483 -0.06668 -0.05255 -0.03657 -0.00354 0.01866 0.05210 0.07346 0.07392 0.08744 0.09827 0.09974 0.10780 0.11169 0.11932 0.12179 0.12223 0.12596 0.12806 0.13140 0.13266 0.13907 0.14176 0.14337 0.14481 0.14854 0.15185 0.16033 0.16520 0.16602 0.16870 0.17040 0.17743 0.18071 0.18205 0.18801 0.19170 0.20149 0.20444 0.20807 0.20914 0.21099 0.22160 0.23429 0.23675 0.24068 0.24319 0.25108 0.25340 0.25608 0.26653 0.27433 0.28057 0.28194 0.28438 0.28910 0.29663 0.30003 0.30506 0.30753 0.31293 0.32104 0.32522 0.33236 0.33436 0.34628 0.34665 0.35375 0.35543 0.35916 0.36326 0.36775 0.36888 0.37569 0.37849 0.38325 0.38453 0.38749 0.39299 0.39909 0.39979 0.40408 0.40630 0.41325 0.41831 0.41961 0.43003 0.43314 0.43920 0.44304 0.45707 0.46219 0.46489 0.46847 0.48390 0.49169 0.51322 0.52711 0.54293 0.54648 0.55677 0.57030 0.57513 0.58557 0.59089 0.59137 0.60477 0.61465 0.62274 0.63635 0.64914 0.67270 0.68490 0.68788 0.71147 0.73338 0.74154 0.77188 0.78578 0.79718 0.80785 0.84002 0.85942 0.86999 0.87697 0.89331 0.91932 0.93389 0.94771 0.94857 0.95310 0.95500 0.96282 0.96722 0.98566 1.00094 1.01338 1.02988 1.03230 1.04366 1.05953 1.06402 1.06474 1.07254 1.09603 1.11209 1.12407 1.12976 1.14310 1.14641 1.14697 1.14982 1.17003 1.18513 1.20281 1.22917 1.24166 1.24650 1.24776 1.26259 1.27089 1.29008 1.29810 1.33160 1.35089 1.38834 1.44594 1.47041 1.49306 1.55108 22.30470 22.36690 22.48202 22.52058 22.55323 22.57240 22.58053 22.58373 22.62441 22.62462 22.62546 22.62939 22.65826 22.68365 22.68634 22.70930 22.73164 22.73943 22.77915 22.80443 22.86253 31.53139 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 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 -0.089064 -0.543613 0.426473 0.135716 0.401959 0.168183 -0.446168 -0.478456 -0.352275 -0.632301 -0.462866 -0.243826 -0.440948 -0.691543 -0.691233 -0.690901 -0.157290 -0.265939 -0.242842 0.071033 -0.281344 -0.108120 0.197801 0.249332 0.221081 0.184920 0.235267 0.277550 0.222616 0.185732 0.253359 0.237435 0.225088 0.234998 0.222481 0.209580 0.221513 0.222929 0.221141 0.208344 0.221213 0.223548 0.209559 0.251294 0.224176 0.225508 0.228897 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 N C C C C C C C C C C C C C C C C C C C C C -0.089064 -0.096480 0.426473 0.135716 0.401959 0.168183 -0.040167 -0.243188 -0.074725 0.029405 -0.225431 -0.018738 -0.205950 -0.037968 -0.038820 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