Gaussian 09 GINC-KIMIK2133 CBGUSER 000033144 EM64L-G09RevD.01 2-May-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 306.2554999999998 0 1 AuxInfo=1/0/N:21,22,25,17,19,18,20,23,24,11,13,12,14,15,16,4,5,9,7,8,10,6,1,2,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,25.2/rA:48NNN2CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s4;s5;s3;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s4;s4;s5;s5;s1;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16364.inp" -scrdir="/scratch/" chk=000033144.chk nprocshared=8 mem=31GB #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 000033144 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 4 6 30 5 6 31 6 9 7 26 27 8 28 29 11 13 12 14 10 32 33 15 16 17 34 18 35 19 36 20 37 23 38 24 39 21 40 22 41 21 42 22 43 44 45 25 46 25 47 48 1.4449 1.3887 1.0152 1.4456 1.3918 1.0163 1.3051 1.456 1.5036 1.0971 1.0971 1.5035 1.0969 1.0971 1.3888 1.3889 1.3889 1.389 1.5031 1.0982 1.0983 1.3892 1.3892 1.3949 1.0865 1.3948 1.0864 1.3949 1.0864 1.3949 1.0864 1.3949 1.0865 1.3948 1.0865 1.3946 1.0861 1.3947 1.086 1.3949 1.0862 1.3948 1.0861 1.0861 1.0861 1.3948 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 6 5 5 6 6 1 1 1 7 7 26 2 2 2 8 8 28 1 1 2 4 4 11 5 5 12 3 3 3 10 10 32 9 9 15 7 7 17 8 8 18 7 7 19 8 8 20 10 10 23 10 10 24 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 15 15 25 16 16 25 23 23 24 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 30 30 6 31 31 9 7 26 27 26 27 27 8 28 29 28 29 29 2 3 3 11 13 13 12 14 14 10 32 33 32 33 33 15 16 16 17 34 34 18 35 35 19 36 36 20 37 37 23 38 38 24 39 39 21 40 40 22 41 41 21 42 42 22 43 43 19 44 44 20 45 45 25 46 46 25 47 47 24 48 48 124.5512 116.4267 119.0167 127.3234 115.1807 117.4934 118.1558 110.531 110.0734 110.1439 109.8147 109.7029 106.4932 110.5269 110.2292 110.308 109.5434 109.3226 106.8339 114.4796 120.2662 125.2542 119.565 119.5713 120.8637 119.5724 119.5738 120.8538 111.8553 110.4159 110.657 108.683 108.3426 106.7185 119.5829 119.5968 120.8203 119.5689 121.0255 119.4055 119.5796 121.019 119.4012 119.5591 121.0339 119.4069 119.5623 121.0351 119.4025 119.5902 121.0217 119.3881 119.5896 121.0178 119.3924 120.0023 120.0027 119.995 119.9954 120.0076 119.997 120.0033 120.0044 119.9923 120.0023 119.998 119.9998 120.0027 120.0026 119.9947 120.0066 120.0006 119.9928 119.9977 120.0072 119.9951 120.0004 120.0118 119.9878 120.0018 119.9989 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 30 30 30 4 4 30 30 6 6 6 31 31 31 5 5 31 31 9 9 6 6 6 1 1 26 26 27 27 2 2 28 28 29 29 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 3 3 32 32 33 33 9 9 16 16 9 9 15 15 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 10 10 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 46 46 16 16 47 47 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 7 26 27 7 26 27 2 3 2 3 8 28 29 8 28 29 1 3 1 3 1 2 10 32 33 11 13 11 13 11 13 12 14 12 14 12 14 17 34 17 34 19 36 19 36 18 35 18 35 20 37 20 37 15 16 15 16 15 16 23 38 23 38 24 39 24 39 21 40 21 40 22 41 22 41 21 42 21 42 22 43 22 43 25 46 25 46 25 47 25 47 19 44 19 44 20 45 20 45 17 44 17 44 18 45 18 45 24 48 24 48 23 48 23 48 -178.5078 60.0101 -57.1192 2.3464 -119.1357 123.735 -179.908 0.0539 -0.7828 179.1791 -178.5106 60.2471 -57.4931 2.0853 -119.157 123.1027 0.0461 -179.9136 179.4383 -0.5214 -179.9905 -0.033 -177.6822 61.1489 -56.7795 -89.9683 89.9993 31.6666 -148.3658 148.3824 -31.65 -89.9702 89.9942 31.6778 -148.3578 148.4286 -31.607 179.9881 0.1019 0.0209 -179.8652 -179.9788 -0.109 -0.0116 179.8582 179.9909 0.1086 0.027 -179.8553 -179.9882 -0.1064 -0.0243 179.8575 -89.9703 90.0034 32.1962 -147.8301 147.7932 -32.2331 179.992 0.1196 0.0186 -179.8538 -179.9852 -0.1314 -0.0119 179.8419 -0.019 -179.9697 179.869 -0.0817 -0.0164 -179.9715 179.8679 -0.0872 0.0005 179.9637 -179.8714 0.0918 0.0109 179.9685 -179.8728 0.0847 -0.0176 -179.9695 179.8569 -0.095 0.0041 179.9534 -179.8521 0.0972 0.0081 -179.976 179.9588 -0.0253 0.0033 -179.9767 179.9584 -0.0216 0.0012 179.9853 -179.962 0.0221 -0.0006 179.9794 -179.9582 0.0219 0.01 -179.9732 179.962 -0.0213 -0.0032 179.98 -179.9525 0.0307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 288 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 15496 LenP2D= 46746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.98D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00105 0.00147 0.00369 0.00518 0.00864 0.00956 0.01140 0.01585 0.01645 0.01677 0.01789 0.01924 0.02150 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02163 0.02169 0.02171 0.02172 0.02174 0.02179 0.02187 0.02196 0.02198 0.02204 0.02214 0.02224 0.02275 0.02307 0.02561 0.03296 0.03845 0.05163 0.05287 0.06204 0.06518 0.06656 0.07634 0.09144 0.09998 0.11363 0.13490 0.13687 0.14432 0.14838 0.15095 0.15734 0.15969 0.15985 0.15994 0.15998 0.16000 0.16000 0.16001 0.16002 0.16003 0.16014 0.16020 0.16025 0.16078 0.16210 0.20471 0.21559 0.21938 0.21996 0.21999 0.22004 0.22022 0.22026 0.22588 0.22821 0.23210 0.23465 0.23593 0.23606 0.24141 0.24863 0.25286 0.28181 0.29680 0.30503 0.31807 0.32192 0.33763 0.33964 0.34046 0.34109 0.34261 0.34377 0.34732 0.35200 0.35226 0.35232 0.35242 0.35257 0.35258 0.35263 0.35266 0.35267 0.35269 0.35271 0.35275 0.35277 0.35796 0.36458 0.36864 0.38989 0.39819 0.42366 0.42397 0.42483 0.42744 0.42901 0.42943 0.45010 0.45169 0.45774 0.46287 0.46396 0.46526 0.46568 0.46757 0.46965 0.47057 0.47111 0.47138 0.47367 0.47684 0.49264 0.51109 0.67776 RFO step: Lambda=-1.96487083D-08. 1 2 3 0.00142106 0.00000130 0.00000000 0.00000078 0.00000009 0.00000009 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 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 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 2.78092 2.64908 1.92952 2.78233 2.65610 1.92621 2.48972 2.77844 2.87913 2.09875 2.08971 2.88362 2.10191 2.09419 2.67748 2.68213 2.67579 2.68244 2.89062 2.11433 2.11319 2.68057 2.67217 2.67271 2.07372 2.67305 2.07344 2.66816 2.07158 2.66775 2.07199 2.66857 2.07625 2.67333 2.06687 2.67116 2.07106 2.67039 2.07060 2.67481 2.07142 2.67516 2.07086 2.07084 2.07052 2.67471 2.07180 2.67170 2.07219 2.07144 2.10110 2.02981 2.06234 2.20267 2.03929 2.04066 2.06923 1.95048 1.94518 1.85168 1.92020 1.94704 1.84579 1.94717 1.95458 1.87549 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-0.00021 -0.00028 -0.00026 -0.00033 -0.00030 -0.00004 0.00002 0.00001 0.00008 0.00004 -0.00004 -0.00001 -0.00010 0.00000 0.00004 -0.00002 0.00001 0.00002 0.00006 0.00005 0.00009 -0.00020 -0.00012 -0.00017 -0.00010 -0.00012 -0.00004 0.00002 0.00006 -0.00005 -0.00002 0.00000 0.00000 0.00008 0.00008 -0.00002 0.00001 -0.00008 -0.00005 -0.00001 0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00010 0.00007 -0.00003 0.00001 -0.00008 -0.00003 -0.00001 0.00004 -0.00005 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 0.00002 -0.00004 -0.00001 -0.00007 0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00004 0.00001 0.00007 -0.00001 0.00002 -0.00005 -0.00002 0.00005 -0.00002 0.00000 -0.00007 -0.00003 0.00005 -0.00004 0.00004 -0.00005 -0.00001 -0.00001 0.00005 -0.00008 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00004 -0.00005 0.00005 -0.00003 -0.00003 0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00007 -0.00002 0.00001 0.00000 0.00007 0.00007 0.00012 0.00001 -0.00004 -0.00008 0.00001 -0.00002 0.00010 -0.00014 0.00006 0.00002 -0.00002 -0.00003 -0.00005 -0.00004 0.00010 -0.00013 0.00014 -0.00001 -0.00009 0.00012 -0.00003 -0.00013 0.00002 0.00007 0.00002 0.00002 0.00002 0.00013 -0.00013 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00005 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00052 0.00053 0.00057 0.00032 0.00033 0.00037 0.00046 0.00021 0.00069 0.00044 0.00091 0.00091 0.00098 -0.00204 -0.00204 -0.00196 -0.00121 -0.00095 0.00173 0.00200 0.00021 -0.00007 -0.00068 -0.00062 -0.00071 -0.00093 -0.00081 -0.00089 -0.00078 -0.00096 -0.00085 -0.00032 -0.00023 -0.00041 -0.00032 -0.00045 -0.00035 0.00014 0.00013 0.00003 0.00003 -0.00011 -0.00011 0.00000 0.00001 0.00008 0.00013 -0.00001 0.00004 -0.00006 0.00004 0.00004 0.00014 -0.00180 -0.00203 -0.00186 -0.00208 -0.00182 -0.00204 -0.00028 -0.00031 -0.00006 -0.00009 0.00029 0.00039 0.00007 0.00017 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00002 -0.00007 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 0.00000 -0.00014 -0.00010 -0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00012 -0.00011 0.00003 0.00004 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00006 0.00003 0.00009 0.00005 -0.00006 -0.00002 -0.00006 -0.00002 2.78088 2.64907 1.92951 2.78238 2.65603 1.92620 2.48974 2.77845 2.87914 2.09875 2.08972 2.88361 2.10187 2.09421 2.67752 2.68208 2.67584 2.68241 2.89059 2.11435 2.11319 2.68053 2.67220 2.67269 2.07372 2.67302 2.07344 2.66818 2.07158 2.66779 2.07199 2.66860 2.07625 2.67331 2.06686 2.67117 2.07106 2.67041 2.07060 2.67479 2.07142 2.67514 2.07086 2.07084 2.07052 2.67469 2.07180 2.67172 2.07219 2.07144 2.10114 2.02988 2.06231 2.20268 2.03930 2.04073 2.06930 1.95060 1.94519 1.85163 1.92011 1.94706 1.84577 1.94727 1.95444 1.87555 1.89978 1.91526 1.86968 2.00461 2.09164 2.18651 2.10115 2.10943 2.07219 2.10527 2.10154 2.07631 1.95569 1.94457 1.95467 1.87001 1.88920 1.84406 2.08707 2.12007 2.07602 2.10780 2.08447 2.09091 2.10567 2.08680 2.09071 2.10593 2.07650 2.10075 2.10307 2.08248 2.09764 2.10751 2.08900 2.08668 2.10196 2.05423 2.12699 2.09606 2.09195 2.09516 2.09539 2.09220 2.09559 2.09809 2.09225 2.09283 2.09779 2.09196 2.09343 2.08628 2.09837 2.09853 2.08813 2.09765 2.09740 2.09517 2.09278 2.09523 2.10114 2.08959 2.09246 2.08458 2.09802 2.10059 -2.72437 1.40230 -0.59861 0.86788 -1.28863 2.99365 3.07774 -0.03410 -0.52268 2.64866 -2.58825 1.56055 -0.48806 0.58766 -1.54672 2.68785 -0.20342 2.90656 2.90382 -0.26938 2.99758 -0.11095 -2.99398 1.19423 -0.86706 -2.36132 0.81160 -0.19072 2.98221 1.85203 -1.25823 -2.22397 0.93009 -0.05847 3.09558 1.98249 -1.14664 -3.10493 0.03623 0.00599 -3.13604 3.10838 -0.03016 -0.00240 -3.14093 -3.12292 0.01992 0.00639 -3.13395 3.12414 -0.01606 -0.00520 3.13779 3.08993 -0.05951 -1.05531 2.07843 0.92596 -2.22348 3.13484 -0.00839 0.00089 3.14086 -3.13474 0.00601 -0.00095 3.13980 -0.00554 3.14106 3.13648 -0.00010 -0.00373 -3.14100 3.13661 -0.00066 -0.00165 -3.13764 3.13684 0.00086 0.00135 -3.13777 3.14154 0.00242 -0.00042 3.13991 -3.14038 -0.00005 0.00054 -3.14138 -3.14018 0.00109 0.00140 -3.13908 3.13797 -0.00251 -0.00021 -3.13993 3.13705 -0.00267 0.00216 -3.14054 3.13814 -0.00456 0.00139 3.14111 3.14051 -0.00296 -0.00001 3.14105 -3.14034 0.00072 -0.00005 -3.14111 -3.14131 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.008919 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.296165e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 4 4 4 5 5 5 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 4 6 30 5 6 31 6 9 7 26 27 8 28 29 11 13 12 14 10 32 33 15 16 17 34 18 35 19 36 20 37 23 38 24 39 21 40 22 41 21 42 22 43 44 45 25 46 25 47 48 1.4716 1.4018 1.0211 1.4723 1.4055 1.0193 1.3175 1.4703 1.5236 1.1106 1.1058 1.5259 1.1123 1.1082 1.4169 1.4193 1.416 1.4195 1.5297 1.1189 1.1183 1.4185 1.4141 1.4143 1.0974 1.4145 1.0972 1.4119 1.0962 1.4117 1.0964 1.4121 1.0987 1.4147 1.0937 1.4135 1.096 1.4131 1.0957 1.4154 1.0961 1.4156 1.0959 1.0958 1.0957 1.4154 1.0963 1.4138 1.0966 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 5 5 6 6 1 1 1 7 7 26 2 2 2 8 8 28 1 1 2 4 4 11 5 5 12 3 3 3 10 10 32 9 9 15 7 7 17 8 8 18 7 7 19 8 8 20 10 10 23 10 10 24 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 15 15 25 16 16 25 23 23 24 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 30 30 6 31 31 9 7 26 27 26 27 27 8 28 29 28 29 29 2 3 3 11 13 13 12 14 14 10 32 33 32 33 33 15 16 16 17 34 34 18 35 35 19 36 36 20 37 37 23 38 38 24 39 39 21 40 40 22 41 41 21 42 42 22 43 43 19 44 44 20 45 45 25 46 46 25 47 47 24 48 48 120.3839 116.2993 118.1632 126.2039 116.8429 116.9211 118.558 111.7542 111.4507 106.0933 110.0192 111.5573 105.7562 111.5644 111.9889 107.4577 108.8484 109.7372 107.1265 114.8585 119.8444 125.2723 120.3947 120.8533 118.7285 120.6283 120.4027 118.9653 112.0603 111.4147 111.9902 107.1428 108.2421 105.6557 119.5729 121.479 118.9467 120.7673 119.4318 119.8009 120.6449 119.5663 119.7887 120.6611 118.9723 120.3664 120.4964 119.3143 120.1893 120.7518 119.6905 119.5577 120.4333 117.6957 121.871 120.0956 119.8602 120.0435 120.0569 119.8739 120.0687 120.2105 119.878 119.9107 120.1936 119.8614 119.9448 119.5361 120.2263 120.2375 119.6419 120.1857 120.1723 120.0438 119.9084 120.0478 120.3872 119.724 119.8889 119.4373 120.2076 120.3551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 30 30 30 4 4 30 30 6 6 6 31 31 31 5 5 31 31 9 9 6 6 6 1 1 26 26 27 27 2 2 28 28 29 29 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 3 3 32 32 33 33 9 9 16 16 9 9 15 15 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 10 10 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 46 46 16 16 47 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 7 26 27 7 26 27 2 3 2 3 8 28 29 8 28 29 1 3 1 3 1 2 10 32 33 11 13 11 13 11 13 12 14 12 14 12 14 17 34 17 34 19 36 19 36 18 35 18 35 20 37 20 37 15 16 15 16 15 16 23 38 23 38 24 39 24 39 21 40 21 40 22 41 22 41 21 42 21 42 22 43 22 43 25 46 25 46 25 47 25 47 19 44 19 44 20 45 20 45 17 44 17 44 18 45 18 45 24 48 24 48 23 48 23 -156.1247 80.3155 -34.3306 49.7079 -73.8519 171.502 176.3151 -1.9661 -29.9868 151.732 -148.348 89.361 -28.0203 33.7873 -88.5036 154.1151 -11.5858 166.588 166.2773 -15.5488 171.7367 -6.353 -171.503 68.4601 -49.6384 -135.2406 46.5481 -10.8763 170.9124 106.1684 -72.0429 -127.4054 53.303 -3.3265 177.3819 113.6142 -65.6774 -177.9074 2.068 0.3415 -179.6831 178.1033 -1.7219 -0.1373 -179.9624 -178.9349 1.1339 0.3667 -179.5644 179.0032 -0.9226 -0.3001 179.7741 177.1431 -3.2937 -60.3585 119.2047 53.1579 -127.2788 179.6289 -0.4625 0.0546 179.9632 -179.6243 0.3219 -0.0584 179.8877 -0.315 179.9704 179.7097 -0.0049 -0.2126 -179.9673 179.7184 -0.0363 -0.0939 -179.7718 179.7288 0.051 0.0794 -179.7807 180.0046 0.1445 -0.0237 179.9057 -179.9323 -0.0029 0.0316 -179.9875 -179.9123 0.0687 0.0786 -179.8586 179.7926 -0.1445 -0.0134 -179.9046 179.7408 -0.1503 0.1239 -179.9389 179.8017 -0.2612 0.0793 179.9704 179.9393 -0.1696 -0.0041 179.9673 -179.9334 0.038 0.0002 -179.9711 -179.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2554999999998 AuxInfo=1/0/N:21,22,25,17,19,18,20,23,24,11,13,12,14,15,16,4,5,9,7,8,10,6,1,2,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,25.2/rA:48NNN2CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s4;s5;s3;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s4;s4;s5;s5;s1;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338244 0.000000 2.336355 2.395251 0.000000 1.444911 3.713657 2.866627 0.000000 2.846020 1.445588 3.746660 4.282121 0.000000 1.388688 1.391814 1.305067 2.508426 2.542964 0.000000 2.423331 4.731472 4.334981 1.503612 4.900257 3.758665 0.000000 4.317822 2.423725 4.803162 5.761438 1.503496 3.775837 6.398188 0.000000 3.662325 2.799324 1.455962 4.322482 4.241162 2.369864 5.784747 4.900442 0.000000 4.784746 4.288874 2.451215 5.089141 5.733827 3.660851 6.591992 6.386697 1.503089 0.000000 3.248826 5.413976 5.168988 2.500095 5.432932 4.552743 1.388838 6.890360 6.586226 7.406485 0.000000 5.153468 3.249296 5.496105 6.569009 2.500156 4.564605 7.211185 1.388919 5.449242 6.889624 7.494882 0.000000 3.249234 5.404913 5.140372 2.500238 5.440205 4.537300 1.388914 6.882317 6.552759 7.346767 2.416003 7.861734 0.000000 5.124632 3.249556 5.485013 6.534733 2.500209 4.549598 7.157181 1.388960 5.453765 6.873132 7.815332 2.415995 7.419631 0.000000 5.503979 5.138507 3.277437 5.669883 6.556308 4.474958 7.148230 7.208005 2.500138 1.389160 7.766743 7.500858 8.066381 7.857344 0.000000 5.483273 5.093400 3.277934 5.670474 6.502268 4.450243 7.130689 7.131532 2.500346 1.389197 8.110541 7.798450 7.672836 7.391566 2.416011 0.000000 4.474439 6.575642 6.517931 3.781949 6.382442 5.826734 2.405555 7.785403 7.940033 8.780508 1.394921 8.386586 2.789779 8.656689 9.157373 9.438107 0.000000 6.503450 4.474797 6.673924 7.930352 3.781948 5.832443 8.582403 2.405668 6.421773 7.794951 8.876411 1.394820 9.178723 2.789851 8.398641 8.644556 9.732977 0.000000 4.474596 6.568030 6.495175 3.781953 6.388448 5.814552 2.405475 7.778098 7.912210 8.730142 2.789593 8.715777 1.394892 8.301030 9.412785 9.064722 2.415801 10.009243 0.000000 6.480668 4.474976 6.664806 7.902041 3.781976 5.820724 8.537151 2.405602 6.425595 7.780366 9.148662 2.789569 8.803106 1.394946 8.718471 8.279361 9.966733 2.415892 9.650350 0.000000 4.975252 7.081759 7.086354 4.281215 6.810408 6.363192 2.777603 8.192761 8.523770 9.368842 2.415795 8.957002 2.416090 8.879775 9.899208 9.862591 1.394567 10.267664 1.394922 10.200457 0.000000 7.072045 4.975587 7.186513 8.516685 4.281182 6.366996 9.170428 2.777687 6.858190 8.203244 9.620351 2.415735 9.596416 2.416056 8.967149 8.865256 10.451286 1.394696 10.429070 1.394843 10.832074 0.000000 6.711765 6.492965 4.506220 6.693171 7.922048 5.762475 8.143928 8.572048 3.781996 2.406081 8.770842 8.872018 9.014607 9.161446 1.394908 2.789778 10.141630 9.726817 10.353135 9.991494 10.861873 10.255123 0.000000 6.694612 6.457180 4.506413 6.693479 7.877235 5.743135 8.128340 8.507720 3.782003 2.405985 9.076496 9.124892 8.664042 8.765128 2.789715 1.394768 10.395625 9.939836 10.037532 9.610630 10.828314 10.166062 2.416013 0.000000 7.232475 7.057153 5.008834 7.150158 8.502407 6.299563 8.591175 9.148359 4.281304 2.778215 9.378486 9.602738 9.287683 9.564341 2.415927 2.415972 10.721765 10.427956 10.642426 10.392600 11.296331 10.799862 1.394796 1.394951 0.000000 2.092710 4.095964 2.879456 1.097060 4.810326 2.828215 2.140728 6.245210 4.267162 4.859746 2.638122 6.875013 3.347524 7.149974 5.179323 5.591279 4.006238 8.242390 4.505034 8.473138 4.766208 8.955400 6.148091 6.498739 6.745499 0.000000 2.093639 4.088283 2.843730 1.097131 4.816843 2.811361 2.139366 6.239409 4.231344 4.795275 3.346421 7.167628 2.636281 6.837016 5.504335 5.123991 4.503728 8.480642 4.004357 8.203188 4.764600 8.937462 6.401311 6.077167 6.655277 1.758025 0.000000 2.857083 2.095127 4.108696 4.193599 1.096922 2.876799 4.628986 2.137085 4.759274 6.217817 4.888777 2.633456 5.326348 3.344696 6.865352 7.122018 5.780720 4.001373 6.154989 4.501422 6.356629 4.761705 8.242984 8.457795 8.952453 4.600824 4.941962 0.000000 2.822776 2.096238 4.099843 4.158256 1.097099 2.861785 4.571658 2.134411 4.763871 6.205458 5.245875 3.342859 4.846063 2.629391 7.151215 6.799232 6.068001 4.498918 5.725715 3.997441 6.281066 4.758344 8.471782 8.176685 8.923532 4.900441 4.591396 1.761785 0.000000 1.015248 2.486950 3.241316 2.103385 2.425405 2.080128 2.475338 3.924017 4.449499 5.684936 3.125698 4.776829 3.154874 4.751241 6.415828 6.389099 4.159822 6.131964 4.181609 6.112101 4.600113 6.698470 7.664030 7.641488 8.206760 2.822835 2.846286 2.267219 2.231950 0.000000 3.259572 1.016288 2.619437 4.554022 2.091106 2.067841 5.679489 2.454610 2.449808 3.932981 6.367204 3.107197 6.354974 3.133486 4.791854 4.747397 7.561729 4.140297 7.551291 4.160020 8.088149 4.578931 6.140328 6.105573 6.697857 4.831735 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4.185957 8.254767 4.886305 6.184999 6.377988 6.873432 4.938455 4.614999 2.712943 2.967365 3.519805 0.000000 4.143675 2.903814 2.148217 4.871030 4.328297 2.798609 6.328316 4.884349 1.118855 2.144897 7.395902 5.872173 6.865415 4.936469 2.812739 3.256434 8.723882 6.752767 8.275536 5.952736 9.115260 6.790930 4.142367 4.455373 4.816357 4.958265 4.578306 4.822975 4.955497 4.748633 2.303975 0.000000 3.991806 2.740698 2.154884 4.735805 4.015605 2.684162 6.006903 4.339348 1.118251 2.158987 7.256693 5.558606 6.217963 3.945826 2.780992 3.314850 8.458295 6.302511 7.582287 4.933980 8.604528 6.039692 4.130438 4.507074 4.839439 5.191388 4.236819 4.857698 4.401488 4.727497 2.357111 1.782578 0.000000 3.965031 6.291648 5.372078 2.750701 6.653227 5.138696 2.177093 8.126119 6.819032 7.328162 1.097365 9.117276 3.435429 8.697434 8.743178 6.656902 2.178817 10.461837 3.917872 10.094858 3.442739 10.905076 9.469872 7.583435 8.958134 2.371159 3.387245 6.652449 6.099413 4.071406 7.123651 7.326126 7.424415 0.000000 5.491031 3.897147 6.303081 6.942561 2.758300 5.182366 7.482128 2.177628 6.499268 8.016999 8.560492 1.097217 7.260411 3.437801 8.673167 8.955579 9.340583 2.178728 8.159121 3.918936 9.161933 3.441938 10.085114 10.330544 10.845187 7.408273 7.459656 2.346220 3.458351 4.949388 3.981132 6.196896 6.143808 8.954493 0.000000 2.734345 4.301082 4.418288 2.754073 4.179533 3.693926 2.173368 5.188324 5.580447 6.487448 3.430832 6.354630 1.096232 5.337250 7.712785 6.438702 3.918954 7.431773 2.181783 6.579747 3.446470 7.532296 8.721136 7.616505 8.683040 3.816513 2.978714 4.734100 3.190224 2.964224 5.250760 6.332628 5.488861 4.336908 6.603425 0.000000 4.374069 2.826070 4.264194 5.537578 2.752260 3.650026 6.217871 2.177418 4.137154 5.348529 7.621645 3.434802 5.757728 1.096448 5.883370 6.293988 8.478815 3.920965 6.846572 2.179874 8.144834 3.445339 7.170029 7.511579 7.900930 6.377489 5.400168 3.819971 2.869304 4.653635 2.911653 4.517367 3.237704 8.171893 4.341611 4.731484 0.000000 6.420174 5.186391 4.178334 6.921777 6.495819 5.099426 8.304153 6.614972 2.743521 2.182471 9.414897 7.617458 8.680939 6.105677 1.098703 3.436763 10.690215 8.117869 10.047083 6.715187 10.978989 7.711308 2.175328 3.915951 3.441927 7.121466 6.272355 7.211583 7.026341 7.182642 4.507642 2.754994 2.675475 9.392329 8.205628 8.027429 5.519012 0.000000 4.168748 4.809434 2.393317 3.725834 6.147334 3.623184 5.030194 7.130221 2.741845 2.152548 5.777913 8.391120 5.839895 7.059319 3.418977 1.093740 7.070005 9.425322 7.119838 8.257452 7.662785 9.369196 3.918429 2.198065 3.456210 3.659349 2.894772 6.711556 6.174645 5.121292 4.925719 3.484844 3.565723 5.567359 8.694431 5.669875 6.242398 4.323426 0.000000 5.782092 8.111129 7.521385 4.729150 8.134138 7.110967 3.450785 9.503568 8.974897 9.525198 2.178293 10.419865 3.918683 10.047026 10.928702 8.849005 1.095956 11.704784 3.439311 11.371411 2.179527 12.143083 11.642600 9.714435 11.093026 4.724912 5.306603 8.118811 7.345333 5.702762 9.050827 9.569734 9.410339 2.505374 10.242002 5.014888 9.549959 11.559350 7.771440 0.000000 7.609370 5.725698 8.072924 9.067092 4.733527 7.104637 9.600555 3.448908 7.928366 9.346404 10.781844 2.178406 9.178417 3.920224 9.702111 10.472718 11.502973 1.095716 10.009037 3.440054 11.150662 2.179231 11.080711 11.763454 12.045468 9.643162 9.416405 4.702192 5.343640 7.216057 5.553509 7.621084 7.304580 11.260316 2.505388 8.359814 5.016663 9.014405 10.402254 12.459225 0.000000 5.019981 6.685906 6.876596 4.734956 6.271001 6.150396 3.450607 7.150917 8.077933 8.900084 3.916655 8.107999 2.176476 7.329113 10.128583 8.692916 3.438285 9.092238 1.096147 8.402645 2.179994 9.227911 11.048529 9.748060 10.879547 5.597085 5.060512 6.635294 5.184408 4.972644 7.664629 8.836032 7.974905 5.014014 8.260190 2.512159 6.838076 10.484897 7.852254 4.346609 9.909171 0.000000 6.848193 5.058282 6.604717 8.043179 4.731083 6.078303 8.652776 3.448780 6.141501 7.187678 10.054243 3.917577 8.043259 2.175860 7.313087 8.310568 10.816605 3.438943 8.972316 1.095851 10.332662 2.180286 8.510707 9.383417 9.479085 8.877154 7.885835 5.587618 4.983640 7.018241 4.844435 6.330543 5.105698 10.650336 5.014785 6.976511 2.508702 6.659155 8.459737 11.898801 4.346824 8.759665 0.000000 6.186407 8.275034 8.119975 5.466881 7.987235 7.510204 3.943789 9.109025 9.492137 10.182348 3.444349 9.999178 3.444682 9.491583 11.520897 9.701622 2.181392 11.122816 2.183251 10.666465 1.095841 11.431684 12.328334 10.646060 11.931031 5.939979 5.944328 8.117816 6.990927 6.056761 9.277151 10.196561 9.641664 4.348871 9.950886 4.353309 9.016991 12.029293 8.711872 2.513882 11.875773 2.513896 11.106431 0.000000 8.148530 6.170011 8.199360 9.518564 5.465538 7.458341 10.087992 3.939710 7.790336 9.008211 11.416190 3.443431 9.506265 3.443881 9.129072 10.209258 12.140066 2.180450 10.358093 2.182583 11.658387 1.095675 10.403303 11.365194 11.459418 10.252366 9.595651 5.920849 5.922590 8.035903 5.892984 7.681655 6.898593 11.983737 4.347792 8.516775 4.350978 8.356345 10.311468 13.182571 2.513015 10.127800 2.513337 12.384504 0.000000 8.258182 7.462891 5.928241 8.400574 8.830991 7.084862 9.742931 9.046321 4.724793 3.451182 10.696129 10.100468 10.222073 8.462684 2.177169 3.921384 11.954608 10.586578 11.530842 9.032996 12.341393 10.094472 1.096349 3.438749 2.181588 8.480456 7.570428 9.553357 9.245257 9.131586 6.892547 4.895032 4.865216 10.562772 10.688123 9.681649 7.758985 2.500800 5.014684 12.729973 11.490052 12.015090 8.827651 13.368217 10.674215 0.000000 6.677838 7.231850 4.856568 6.054691 8.605080 6.129956 7.167917 9.459343 4.744594 3.445148 7.693895 10.727513 7.962521 9.203673 3.913804 2.177613 8.868514 11.652249 9.102916 10.262059 9.517278 11.443453 3.438122 1.096554 2.178618 5.888654 5.139747 9.209154 8.640797 7.636725 7.200327 5.363005 5.429182 7.372530 11.099187 7.852278 8.316115 5.012500 2.535972 9.423985 12.641944 9.812459 10.283624 10.487237 12.298012 4.347051 0.000000 8.370665 8.282554 6.192111 8.068150 9.703566 7.493598 9.289786 10.245176 5.471700 3.942249 9.992133 11.439059 9.934671 9.776432 3.443477 3.448601 11.192277 12.138280 11.140793 10.581557 11.726874 11.745106 2.183145 2.183291 1.096157 8.002471 7.139566 10.389126 9.917985 9.325321 7.966835 5.889249 5.913221 9.735693 11.936783 9.619513 8.931318 4.347378 4.368022 11.824212 13.101735 11.736725 10.434683 12.710114 12.448484 2.515875 2.514194 0.000000 0.1486841 0.1452757 0.0783508 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 15507 LenP2D= 46870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.02D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1014.57139796056 -1014.66697597942 -0.095578018866 -1014.87419627217 -0.207220292745 -1012.12218366312 2.752012609047 -1014.60719464156 -2.485010978437 -1014.96317210144 -0.355977459882 -1014.98224188704 -0.019069785596 -1014.98304195551 -0.000800068477 -1014.98323509129 -0.000193135773 -1014.98324657561 -0.000011484323 -1014.98314889962 0.000097675987 -1014.98314924402 -0.000000344401 -1014.98314943684 -0.000000192818 -1014.98314961852 -0.000000181683 -1014.98314965262 -0.000000034101 -1014.98314965451 -0.000000001889 -1014.98314965469 -0.000000000176 -1014.98314965473 -0.000000000045 -1014.98314965 18 1.011194235385e+03 -6.162430542795e+03 2.234541010918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471472. IVT= 285638 IEndB= 285638 NGot= 4160749568 MDV= 3194376985 LenX= 3194376985 LenY= 3194288928 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.14300160e-01 1.48723173e+00 2.44523849e-04 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006352146 0.016637781 -0.000608559 0.017013653 0.004667791 -0.000236156 -0.000799226 -0.018634099 0.000035984 0.006859961 -0.010517804 0.000078818 -0.008722729 -0.001605839 -0.000080459 -0.009386235 -0.002425403 0.000267103 0.025793345 0.002667573 0.000821087 -0.011761734 -0.022287448 0.000684817 -0.002946567 0.001725484 -0.000164944 -0.017238847 0.017197066 0.001086917 -0.006129210 0.000315052 0.013209863 0.002437785 0.004601894 0.013582708 -0.005357890 0.000071791 -0.013525975 0.002150665 0.004241268 -0.013726373 0.003912389 -0.003642854 0.011345906 0.003505582 -0.002793569 -0.011583730 -0.007069783 -0.000214939 0.011406292 0.003027534 0.006004968 0.011186425 -0.006268019 -0.000457209 -0.011657077 0.002650799 0.005417782 -0.011554540 -0.013420401 -0.001435577 -0.000552640 0.004702952 0.012382409 -0.000381946 0.004091364 -0.005009501 0.010730187 0.003948895 -0.004397189 -0.011110797 0.009343355 -0.009635656 -0.000513017 0.004937423 -0.003497744 0.004946032 0.005484495 -0.002855380 -0.004272950 -0.006290137 -0.000028697 0.007939381 -0.006015491 -0.000755937 -0.007523611 -0.001804120 0.001913921 0.000037335 0.003074685 -0.002023620 0.000050180 0.003612291 0.007431659 0.009556065 0.003398277 0.008464756 -0.009332354 0.005267297 0.000102578 0.004586550 -0.002121394 -0.004541665 0.004741246 0.005557871 0.000080112 -0.004250310 -0.002192185 -0.004799021 -0.004444973 -0.003888131 0.003494357 0.004562962 -0.003979024 0.003826121 -0.004257589 -0.003743492 -0.000574536 0.005640999 0.001182001 0.003405328 0.005570203 -0.003374177 -0.000694978 -0.005782139 0.001008616 0.003151939 -0.005709253 -0.006699693 -0.000986311 -0.000190571 0.002137596 0.006241145 -0.000151957 0.002787288 -0.002881624 0.005829058 0.002654751 -0.002444313 -0.006055193 0.005019759 -0.004901862 -0.000229010 0.025793345 0.007120127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1015.00509523672 -1015.00512695765 -0.000031720931 -1015.00512696900 -0.000000011342 -1015.00512706731 -0.000000098320 -1015.00512710078 -0.000000033463 -1015.00512710361 -0.000000002830 -1015.00512710364 -0.000000000030 -1015.00512710372 -0.000000000078 -1015.00512710 8 1.009644974054e+03 -6.144567822388e+03 2.226529098790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471472. IVT= 285638 IEndB= 285638 NGot= 4160749568 MDV= 3194376985 LenX= 3194376985 LenY= 3194288928 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.017077 -14.010272 -13.952630 -9.988328 -9.949013 -9.927073 -9.926488 -9.918201 -9.916490 -9.916169 -9.915898 -9.915412 -9.914232 -9.914191 -9.906512 -9.906210 -9.905517 -9.904612 -9.902710 -9.897099 -9.891380 -9.889094 -9.889045 -9.888581 -9.879832 -0.898571 -0.825489 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1.038645 1.054420 1.067216 1.080154 1.091181 1.104638 1.109341 1.123863 1.136940 1.150032 1.160553 1.161884 1.187505 1.209301 1.211273 1.231328 1.240708 1.281025 1.292488 1.305302 1.322627 1.338292 1.344597 1.375633 1.462776 1.476516 1.486255 1.492696 1.528624 1.573604 22.303836 22.320096 22.347318 22.441122 22.519039 22.533476 22.544576 22.553475 22.555777 22.574092 22.607435 22.622739 22.633169 22.647058 22.662391 22.669751 22.685549 22.687275 22.701602 22.766802 22.777958 22.797844 31.481273 31.541593 31.600956 22.046375 22.046134 22.046535 15.959040 15.957899 15.955446 15.957619 15.957738 15.955596 15.955270 15.956041 15.956314 15.954845 15.955424 15.956025 15.955861 15.956362 15.955077 15.954745 15.955127 15.956085 15.955595 15.955621 15.956149 15.954481 1.824420 1.844184 1.776077 1.582360 1.522810 1.529631 1.600436 1.621352 1.607919 1.619383 1.607915 1.605720 1.663308 1.580305 1.585738 1.435855 1.440859 1.463201 1.556357 1.434952 1.473395 1.465724 1.356631 1.097885 1.107670 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57.408369 57.407628 57.397857 57.410526 57.410663 57.406105 57.410256 57.406088 57.406303 57.401074 57.401820 57.401182 57.386309 57.386300 57.394643 57.394147 57.389417 57.396037 57.381313 57.381156 57.381046 80.071636 80.072688 80.070775 1.009644974054D+03 PT14874.600S Tue May 2 22:25:06 2017 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.434111 -0.436169 -0.094032 -0.454244 -0.527421 0.262370 0.396966 0.408661 -0.640930 0.549466 -0.409224 -0.406412 -0.408628 -0.406261 -0.424380 -0.425942 -0.231340 -0.231334 -0.231315 -0.231247 -0.241646 -0.237986 -0.239135 -0.238937 -0.246766 0.231101 0.233548 0.228401 0.227348 0.341821 0.356838 0.202457 0.196188 0.250331 0.249488 0.250608 0.249424 0.238455 0.238071 0.231995 0.235393 0.232015 0.235379 0.234175 0.237417 0.225711 0.225633 0.228198 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0.51425 0.23671 0.51395 0.23308 0.51690 0.26345 0.51067 0.20835 0.51618 0.25813 0.51578 0.25526 0.51623 0.25884 0.51565 0.25452 0.51594 0.25590 0.51554 0.25271 0.51697 0.26394 0.51678 0.26423 0.51657 0.26133 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.419773 -0.433292 -0.136701 -0.484387 -0.509691 0.268517 0.446057 0.434210 -0.548739 0.401892 -0.445437 -0.438965 -0.380777 -0.376955 -0.386660 -0.409356 -0.220342 -0.218482 -0.222448 -0.220303 -0.243270 -0.238748 -0.234160 -0.228261 -0.245312 0.219988 0.262142 0.216650 0.239976 0.306496 0.330642 0.205154 0.209910 0.234417 0.233866 0.249032 0.252970 0.219654 0.280982 0.225692 0.228951 0.224932 0.229828 0.228164 0.231749 0.219092 0.218998 0.222097 0.00000 -8.19835670e-01 1.42817230e+00 3.09871163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0838 3.6301 0.7876 4.2591 -141.5433 -133.7042 -145.7721 8.7873 -4.7613 0.3082 -1.2034 6.6357 -5.4323 8.7873 -4.7613 0.3082 -17.4670 55.7910 1.4558 1.2676 -24.8159 -26.8911 -22.3555 27.7043 16.2447 0.6848 -8366.3504 -7837.9144 -761.4252 162.0771 -68.8917 38.6068 -68.3903 -121.0083 -78.2817 -2837.5437 -1647.7155 -1572.2737 20.5564 -252.9889 39.7690 0 -1015.0051271 7.548E-9 1.177E-5 -0.8947095,4.9334655,-4.038756,6.5331662,-3.5399066,0.2291428 C01 [X(C22H23N3)] -0.8198357 1.4281723 0.3098712 @ -0.000001331 -0.000021227 -0.000008572 -0.000011423 -0.000022652 0.000050668 -0.000005823 -0.000031046 -0.000008488 -0.000005727 0.000007443 0.000010545 -0.000000324 0.000000117 0.000004647 0.000002653 0.000033298 -0.000004615 0.000001103 0.000033448 -0.000032395 0.000015162 -0.000006396 -0.000019694 0.000022755 0.000008929 0.000006100 0.000022450 0.000030932 -0.000003089 -0.000017947 -0.000018084 0.000003330 -0.000003687 0.000017605 0.000005135 0.000025562 -0.000011319 0.000022305 -0.000008373 -0.000010665 0.000019412 -0.000026383 0.000003620 0.000002787 -0.000002618 -0.000017905 0.000000199 0.000012558 -0.000003832 0.000007772 -0.000008369 -0.000006845 0.000012202 -0.000022026 -0.000010158 -0.000004938 0.000003696 0.000019921 0.000001164 -0.000000749 0.000014783 -0.000011139 0.000008550 -0.000007140 -0.000008180 0.000005082 -0.000025859 -0.000006507 -0.000024149 0.000003636 0.000002252 0.000014075 0.000010891 -0.000000464 -0.000001138 -0.000000818 -0.000000206 0.000003115 -0.000002812 -0.000002342 0.000004101 -0.000010178 -0.000003288 -0.000005092 0.000007357 -0.000004818 0.000001933 0.000009536 -0.000002377 0.000002391 0.000003102 -0.000024119 -0.000006335 -0.000003679 0.000002961 0.000002314 -0.000003341 -0.000001282 0.000000572 0.000003252 -0.000001592 0.000001897 -0.000002482 0.000002162 -0.000004585 0.000003334 -0.000000657 0.000001124 0.000002206 -0.000000612 0.000003108 -0.000001562 0.000000184 -0.000000248 -0.000002833 -0.000002895 -0.000002018 0.000001345 -0.000003819 0.000003148 0.000000180 0.000002292 0.000002205 0.000003789 -0.000001209 0.000001825 -0.000000159 0.000002627 -0.000000353 0.000001730 -0.000002719 0.000000942 0.000000685 0.000003003 -0.000001588 0.000003635 0.000001011 0.000000752 -0.000001317 -0.000001543 -0.000002788 -0.000002465 -0.000001199 306.2554999999998 AuxInfo=1/0/N:21,22,25,17,19,18,20,23,24,11,13,12,14,15,16,4,5,9,7,8,10,6,1,2,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,25.2/rA:48NNN2CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s4;s5;s3;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s4;s4;s5;s5;s1;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000033144 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 306.2554999999998 0 1 AuxInfo=1/0/N:21,22,25,17,19,18,20,23,24,11,13,12,14,15,16,4,5,9,7,8,10,6,1,2,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,25.2/rA:48NNN2CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s4;s5;s3;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s4;s4;s5;s5;s1;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13065.inp" -scrdir="/scratch/" chk=000033144-Freq.chk nprocshared=8 mem=31GB #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 000033144 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000131 0.000038 0.084457 0.024997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.411249e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.3885677385 296 692 296 88 88 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 48 48 48 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 0 306.2554999999998 AuxInfo=1/0/N:21,22,25,17,19,18,20,23,24,11,13,12,14,15,16,4,5,9,7,8,10,6,1,2,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,25.2/rA:48NNN2CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s4;s5;s3;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s4;s4;s5;s5;s1;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365857 0.000000 2.353548 2.418698 0.000000 1.471602 3.736393 2.804978 0.000000 2.876458 1.472347 3.777835 4.337000 0.000000 1.401833 1.405548 1.317506 2.493509 2.566723 0.000000 2.479684 4.796971 4.248171 1.523571 5.013512 3.759144 0.000000 4.300665 2.479489 4.795123 5.732056 1.525944 3.773540 6.370190 0.000000 3.693446 2.838885 1.470286 4.265184 4.280798 2.397838 5.677965 4.904878 0.000000 4.823801 4.351234 2.488164 5.010842 5.784936 3.707774 6.411096 6.376667 1.529651 0.000000 3.673540 6.033450 5.346090 2.552088 6.236059 4.959895 1.416860 7.646988 6.803459 7.413538 0.000000 5.431492 3.627963 6.023248 6.891150 2.556377 4.975867 7.468852 1.415968 6.079375 7.564641 8.661944 0.000000 2.980695 4.957534 4.835443 2.560024 4.882100 4.178742 1.419324 6.041017 6.141166 6.964753 2.440322 7.141309 0.000000 4.830774 3.021436 4.917510 6.137232 2.556523 4.143698 6.788973 1.419485 4.778902 6.096886 8.157331 2.442674 6.327884 0.000000 6.133319 5.303862 3.804736 6.411332 6.695826 4.920077 7.794845 7.031296 2.548272 1.418494 8.822431 8.135434 8.269885 6.583538 0.000000 4.934538 5.118950 2.825573 4.696674 6.526136 4.136363 6.024861 7.327496 2.568729 1.414054 6.843094 8.571500 6.730731 7.117416 2.439938 0.000000 4.847574 7.155753 6.650626 3.856316 7.159656 6.184338 2.461311 8.496941 8.094215 8.710345 1.414336 9.455642 2.822741 8.990977 10.105149 8.125340 0.000000 6.721338 4.806457 7.117118 8.167042 3.859294 6.172642 8.730724 2.459199 6.972009 8.382582 9.964805 1.414518 8.295251 2.824520 8.767679 9.493424 10.717607 0.000000 4.341673 6.270161 6.244463 3.858982 6.011077 5.573187 2.460065 7.079937 7.542938 8.329597 2.820516 8.079129 1.411928 7.365375 9.624350 8.029840 2.444209 9.179347 0.000000 6.242297 4.362808 6.204918 7.538068 3.856235 5.519703 8.153403 2.458002 5.868013 7.081670 9.526322 2.821729 7.603144 1.411713 7.345943 8.199802 10.307165 2.445329 8.555175 0.000000 5.121047 7.261047 7.036167 4.371088 7.066352 6.444912 2.847948 8.250742 8.420408 9.119893 2.450171 9.196861 2.451172 8.645546 10.469655 8.656490 1.413517 10.363479 1.415447 9.874902 0.000000 7.068325 5.106442 7.198086 8.451554 4.369876 6.403247 9.035289 2.844036 6.883847 8.171582 10.355296 2.449497 8.501308 2.450940 8.414184 9.330657 11.106671 1.413107 9.395678 1.415634 10.674114 0.000000 7.271524 6.663363 4.947454 7.343725 8.065584 6.154895 8.686710 8.422721 3.854288 2.460643 9.614075 9.540704 9.212850 7.920242 1.412149 2.825050 10.878115 10.145772 10.523725 8.635072 11.296208 9.733778 0.000000 6.292427 6.517483 4.239382 5.904175 7.925974 5.547795 7.139306 8.672787 3.866950 2.455073 7.834900 9.916773 7.859046 8.370600 2.817260 1.414664 9.066370 10.781080 9.086875 9.373922 9.637888 10.538085 2.443182 0.000000 7.344325 7.188281 5.126812 7.131742 8.611884 6.422212 8.403560 9.163238 4.375559 2.846093 9.178846 10.356588 9.034952 8.730378 2.449265 2.454290 10.412595 11.080926 10.285334 9.573953 10.922419 10.725522 1.415395 1.413805 0.000000 2.143466 4.230019 3.073058 1.110609 4.941966 2.966784 2.171000 6.397737 4.508499 5.133094 2.635424 7.469908 3.465576 6.917347 6.546677 4.684677 4.046748 8.793340 4.628781 8.325434 4.864924 9.173170 7.407045 5.824360 7.102388 0.000000 2.071393 3.923204 2.438364 1.105826 4.740566 2.579778 2.186829 5.991755 3.784052 4.287088 3.202603 7.263533 2.972116 6.156172 5.672503 3.850970 4.436357 8.450701 4.271126 7.516169 4.870841 8.563876 6.507853 4.997769 6.228616 1.767284 0.000000 3.209462 2.152057 4.358124 4.639728 1.112281 3.117215 5.256022 2.159244 4.951031 6.463148 6.317847 2.612765 5.257581 3.458424 7.405883 7.154409 7.221594 4.025389 6.308778 4.617030 7.221037 4.846287 8.776516 8.566125 9.296147 5.067645 5.240940 0.000000 2.543942 2.091626 3.941354 3.882270 1.108196 2.688921 4.278815 2.167661 4.680099 6.097386 5.535982 3.234730 3.931742 2.896858 7.111160 6.668286 6.333519 4.454029 4.985899 4.211978 6.104112 4.849020 8.424407 8.054450 8.845108 4.654623 4.320527 1.786405 0.000000 1.021058 2.563557 3.221318 2.130646 2.608521 2.087786 2.712648 4.115417 4.472281 5.707021 3.750335 5.059445 3.114668 4.902671 6.979811 5.884077 4.803330 6.416533 4.320121 6.290549 5.041294 6.943419 8.166765 7.252032 8.289838 2.609530 2.977557 2.629467 2.252606 0.000000 3.274685 1.019309 2.646705 4.552368 2.135915 2.076510 5.725974 2.629278 2.527552 4.041772 6.942125 3.636350 5.932982 3.014551 4.785188 5.031285 8.111657 4.657501 7.261877 4.185957 8.254768 4.886305 6.184998 6.377988 6.873432 4.938455 4.614999 2.712943 2.967365 3.519805 0.000000 4.143675 2.903813 2.148217 4.871030 4.328296 2.798608 6.328317 4.884349 1.118855 2.144898 7.395902 5.872173 6.865414 4.936469 2.812739 3.256435 8.723882 6.752766 8.275536 5.952736 9.115260 6.790930 4.142368 4.455374 4.816358 4.958265 4.578306 4.822974 4.955496 4.748633 2.303974 0.000000 3.991806 2.740698 2.154884 4.735805 4.015605 2.684161 6.006903 4.339348 1.118250 2.158987 7.256693 5.558606 6.217963 3.945826 2.780991 3.314850 8.458295 6.302511 7.582287 4.933980 8.604529 6.039693 4.130438 4.507074 4.839439 5.191388 4.236819 4.857697 4.401488 4.727497 2.357111 1.782578 0.000000 3.965032 6.291648 5.372079 2.750702 6.653227 5.138697 2.177094 8.126119 6.819032 7.328163 1.097365 9.117277 3.435430 8.697435 8.743178 6.656903 2.178817 10.461838 3.917873 10.094859 3.442740 10.905076 9.469872 7.583435 8.958134 2.371159 3.387246 6.652450 6.099414 4.071406 7.123652 7.326126 7.424416 0.000000 5.491030 3.897147 6.303081 6.942561 2.758300 5.182365 7.482128 2.177627 6.499268 8.016999 8.560492 1.097217 7.260410 3.437802 8.673166 8.955579 9.340583 2.178728 8.159121 3.918936 9.161933 3.441938 10.085114 10.330544 10.845187 7.408273 7.459656 2.346220 3.458350 4.949388 3.981131 6.196894 6.143808 8.954494 0.000000 2.734346 4.301082 4.418288 2.754074 4.179533 3.693927 2.173369 5.188324 5.580446 6.487448 3.430832 6.354630 1.096232 5.337250 7.712785 6.438702 3.918955 7.431773 2.181784 6.579748 3.446471 7.532296 8.721136 7.616505 8.683040 3.816512 2.978714 4.734100 3.190224 2.964225 5.250760 6.332628 5.488861 4.336909 6.603425 0.000000 4.374068 2.826070 4.264194 5.537578 2.752259 3.650025 6.217871 2.177418 4.137153 5.348529 7.621644 3.434802 5.757727 1.096448 5.883370 6.293987 8.478815 3.920964 6.846572 2.179874 8.144835 3.445339 7.170029 7.511579 7.900930 6.377489 5.400167 3.819971 2.869303 4.653635 2.911652 4.517367 3.237704 8.171894 4.341611 4.731484 0.000000 6.420175 5.186391 4.178334 6.921777 6.495820 5.099426 8.304154 6.614972 2.743522 2.182470 9.414898 7.617459 8.680939 6.105677 1.098703 3.436762 10.690215 8.117869 10.047084 6.715188 10.978989 7.711309 2.175327 3.915951 3.441927 7.121467 6.272355 7.211583 7.026341 7.182642 4.507642 2.754995 2.675475 9.392329 8.205628 8.027429 5.519012 0.000000 4.168749 4.809434 2.393317 3.725834 6.147335 3.623184 5.030194 7.130222 2.741846 2.152549 5.777913 8.391120 5.839895 7.059319 3.418977 1.093740 7.070005 9.425322 7.119839 8.257453 7.662786 9.369197 3.918429 2.198064 3.456209 3.659349 2.894772 6.711556 6.174645 5.121293 4.925719 3.484845 3.565724 5.567360 8.694432 5.669875 6.242398 4.323426 0.000000 5.782092 8.111129 7.521385 4.729150 8.134138 7.110968 3.450785 9.503568 8.974896 9.525198 2.178294 10.419865 3.918684 10.047026 10.928702 8.849006 1.095956 11.704785 3.439312 11.371412 2.179528 12.143083 11.642600 9.714435 11.093026 4.724911 5.306604 8.118812 7.345334 5.702762 9.050827 9.569733 9.410339 2.505374 10.242002 5.014888 9.549959 11.559350 7.771440 0.000000 7.609370 5.725698 8.072924 9.067092 4.733527 7.104637 9.600556 3.448908 7.928366 9.346404 10.781844 2.178406 9.178417 3.920224 9.702111 10.472718 11.502974 1.095717 10.009037 3.440054 11.150663 2.179231 11.080711 11.763455 12.045469 9.643162 9.416404 4.702192 5.343639 7.216058 5.553509 7.621084 7.304581 11.260317 2.505388 8.359814 5.016664 9.014406 10.402255 12.459225 0.000000 5.019981 6.685907 6.876597 4.734956 6.271002 6.150397 3.450607 7.150918 8.077933 8.900085 3.916655 8.108000 2.176476 7.329114 10.128583 8.692917 3.438285 9.092238 1.096147 8.402646 2.179994 9.227912 11.048530 9.748060 10.879547 5.597085 5.060512 6.635294 5.184409 4.972644 7.664629 8.836033 7.974906 5.014015 8.260190 2.512160 6.838077 10.484898 7.852254 4.346610 9.909172 0.000000 6.848193 5.058283 6.604717 8.043179 4.731083 6.078302 8.652777 3.448780 6.141500 7.187677 10.054243 3.917576 8.043259 2.175860 7.313086 8.310568 10.816606 3.438943 8.972316 1.095851 10.332663 2.180286 8.510707 9.383417 9.479085 8.877155 7.885835 5.587618 4.983640 7.018242 4.844434 6.330542 5.105698 10.650337 5.014785 6.976511 2.508702 6.659155 8.459738 11.898801 4.346824 8.759666 0.000000 6.186408 8.275034 8.119975 5.466882 7.987235 7.510204 3.943789 9.109026 9.492137 10.182349 3.444350 9.999179 3.444682 9.491584 11.520897 9.701623 2.181393 11.122816 2.183252 10.666466 1.095841 11.431684 12.328335 10.646060 11.931031 5.939979 5.944328 8.117817 6.990928 6.056761 9.277152 10.196561 9.641665 4.348872 9.950887 4.353309 9.016991 12.029294 8.711872 2.513883 11.875774 2.513896 11.106431 0.000000 8.148530 6.170012 8.199360 9.518564 5.465538 7.458341 10.087993 3.939711 7.790336 9.008211 11.416189 3.443431 9.506265 3.443881 9.129072 10.209259 12.140067 2.180450 10.358093 2.182583 11.658387 1.095675 10.403304 11.365195 11.459419 10.252367 9.595651 5.920848 5.922589 8.035904 5.892984 7.681655 6.898594 11.983737 4.347793 8.516775 4.350979 8.356345 10.311469 13.182571 2.513014 10.127800 2.513337 12.384504 0.000000 8.258183 7.462892 5.928240 8.400574 8.830991 7.084862 9.742931 9.046321 4.724794 3.451182 10.696129 10.100468 10.222073 8.462685 2.177170 3.921384 11.954608 10.586578 11.530843 9.032996 12.341394 10.094473 1.096349 3.438750 2.181589 8.480456 7.570428 9.553357 9.245257 9.131587 6.892547 4.895033 4.865217 10.562773 10.688123 9.681649 7.758985 2.500800 5.014685 12.729974 11.490052 12.015091 8.827651 13.368217 10.674216 0.000000 6.677838 7.231849 4.856567 6.054691 8.605080 6.129956 7.167917 9.459343 4.744594 3.445147 7.693896 10.727512 7.962521 9.203673 3.913804 2.177613 8.868514 11.652249 9.102917 10.262059 9.517279 11.443453 3.438122 1.096553 2.178617 5.888654 5.139747 9.209154 8.640797 7.636725 7.200326 5.363005 5.429182 7.372531 11.099186 7.852278 8.316115 5.012499 2.535971 9.423985 12.641944 9.812459 10.283624 10.487237 12.298012 4.347050 0.000000 8.370666 8.282554 6.192110 8.068150 9.703566 7.493598 9.289786 10.245175 5.471700 3.942249 9.992133 11.439058 9.934671 9.776431 3.443477 3.448600 11.192277 12.138279 11.140793 10.581557 11.726875 11.745106 2.183145 2.183292 1.096156 8.002472 7.139566 10.389126 9.917985 9.325321 7.966835 5.889250 5.913220 9.735693 11.936782 9.619513 8.931317 4.347378 4.368022 11.824212 13.101735 11.736725 10.434682 12.710114 12.448484 2.515875 2.514194 0.000000 C22H23N3 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 0 306.2554999999998 AuxInfo=1/0/N:21,22,25,17,19,18,20,23,24,11,13,12,14,15,16,4,5,9,7,8,10,6,1,2,3/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,25.2/rA:48NNN2CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2s3;s4;s5;s3;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s4;s4;s5;s5;s1;s2;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1486841 0.1452757 0.0783508 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= 19306 NPrTT= 98497 LenC2= 15507 LenP2D= 46870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.02D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1014.63025475533 -1014.71589084398 -0.085636088653 -1014.90112312017 -0.185232276191 -1013.25650046911 1.644622651058 -1014.76872237923 -1.512221910119 -1014.99720306523 -0.228480686001 -1015.00439586908 -0.007192803852 -1015.00479669718 -0.000400828094 -1015.00499083177 -0.000194134598 -1015.00499628890 -0.000005457124 -1015.00510570333 -0.000109414435 -1015.00510591311 -0.000000209778 -1015.00510604825 -0.000000135141 -1015.00510618329 -0.000000135040 -1015.00510620904 -0.000000025752 -1015.00510620980 -0.000000000758 -1015.00510620988 -0.000000000082 -1015.00510620991 -0.000000000027 -1015.00510621 18 1.009645165639e+03 -6.144568225392e+03 2.226529385805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471964. IVT= 286130 IEndB= 286130 NGot= 4160749568 MDV= 3194376493 LenX= 3194376493 LenY= 3194288436 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979200046. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 4.95D+02 6.92D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.34D+02 2.12D+00. 144 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 4.53D-01 5.69D-02. 144 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 9.65D-05 8.38D-04. 94 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 2.99D-08 1.66D-05. 5 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.41D-12 1.01D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.13D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 678 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.439 -11.365 300.357 -19.304 2.060 173.044 509.707 -34.283 513.668 -53.084 6.590 330.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3891.200S Tue May 2 22:33:27 2017 -14.01707 -14.01027 -13.95263 -9.98832 -9.94901 -9.92707 -9.92649 -9.91819 -9.91649 -9.91617 -9.91589 -9.91541 -9.91423 -9.91419 -9.90651 -9.90620 -9.90552 -9.90461 -9.90270 -9.89710 -9.89137 -9.88909 -9.88904 -9.88858 -9.87983 -0.89857 -0.82549 -0.80002 -0.78218 -0.77339 -0.75622 -0.70567 -0.69201 -0.68362 -0.67642 -0.67283 -0.65526 -0.63169 -0.61816 -0.60109 -0.55633 -0.54676 -0.54008 -0.53701 -0.53029 -0.52377 -0.50439 -0.48911 -0.47372 -0.45585 -0.44562 -0.44028 -0.42862 -0.42138 -0.41476 -0.40685 -0.39948 -0.39329 -0.38907 -0.38603 -0.38306 -0.37576 -0.37411 -0.37109 -0.36560 -0.36425 -0.35365 -0.35261 -0.34703 -0.33116 -0.31978 -0.31457 -0.31125 -0.30666 -0.30092 -0.29812 -0.29271 -0.28525 -0.28094 -0.23634 -0.23446 -0.22599 -0.22446 -0.20853 -0.20309 -0.20081 -0.18928 -0.17131 -0.05083 -0.04745 -0.03911 -0.03680 -0.02307 -0.01642 0.01915 0.05709 0.05963 0.07845 0.08473 0.09119 0.09697 0.10336 0.10791 0.11116 0.11427 0.11987 0.12294 0.12725 0.13005 0.13178 0.13578 0.14192 0.14357 0.14594 0.15089 0.15636 0.15823 0.16368 0.16494 0.17107 0.17445 0.18178 0.19101 0.19428 0.20147 0.20888 0.21349 0.21466 0.22276 0.22598 0.23024 0.23651 0.24088 0.24860 0.25046 0.26151 0.26329 0.27378 0.27532 0.27827 0.28140 0.28466 0.28875 0.29240 0.29702 0.30317 0.31073 0.31613 0.32321 0.32736 0.33356 0.33995 0.34188 0.34351 0.34652 0.34917 0.35462 0.35655 0.35748 0.36309 0.36849 0.37149 0.37441 0.37539 0.38011 0.38440 0.38865 0.39096 0.39645 0.40093 0.40158 0.40756 0.40971 0.41178 0.41285 0.42053 0.42328 0.42417 0.42636 0.42736 0.43051 0.43643 0.44072 0.44790 0.45016 0.46054 0.46953 0.47899 0.48762 0.49213 0.49674 0.49952 0.50562 0.51005 0.51364 0.54252 0.56428 0.58825 0.59600 0.60122 0.60383 0.61389 0.61655 0.62436 0.62869 0.63509 0.63856 0.64858 0.65521 0.65903 0.67478 0.68409 0.69263 0.70878 0.72205 0.73673 0.74304 0.74639 0.78269 0.78647 0.79700 0.81358 0.84631 0.86352 0.88337 0.89361 0.89972 0.90796 0.91318 0.92312 0.93240 0.93711 0.94894 0.95699 0.96775 0.97163 0.98719 0.99852 1.01097 1.02529 1.02740 1.03864 1.05444 1.06723 1.08015 1.09119 1.10466 1.10935 1.12388 1.13695 1.15003 1.16056 1.16188 1.18752 1.20932 1.21128 1.23133 1.24071 1.28102 1.29249 1.30530 1.32263 1.33829 1.34460 1.37561 1.46278 1.47652 1.48626 1.49269 1.52863 1.57363 22.30384 22.32010 22.34732 22.44112 22.51904 22.53348 22.54458 22.55348 22.55578 22.57410 22.60744 22.62274 22.63317 22.64706 22.66239 22.66975 22.68555 22.68728 22.70161 22.76681 22.77796 22.79785 31.48127 31.54159 31.60095 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.419828 -0.433254 -0.136743 -0.484411 -0.509668 0.268552 0.445974 0.434278 -0.548611 0.401846 -0.445500 -0.439053 -0.380598 -0.376977 -0.386704 -0.409362 -0.220309 -0.218478 -0.222512 -0.220340 -0.243289 -0.238722 -0.234152 -0.228274 -0.245335 0.219997 0.262150 0.216638 0.239941 0.306507 0.330637 0.205131 0.209872 0.234452 0.233916 0.248992 0.252974 0.219674 0.281054 0.225681 0.228951 0.224957 0.229857 0.228164 0.231739 0.219085 0.219008 0.222095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N C C C C C C C C C C C C C C C C C C C C C C -0.113321 -0.102617 -0.136743 -0.002263 -0.053089 0.268552 0.445974 0.434278 -0.133609 0.401846 -0.211047 -0.205137 -0.131606 -0.124003 -0.167030 -0.128308 0.005372 0.010473 0.002445 0.009516 -0.015125 -0.006983 -0.015067 -0.009265 -0.023240 0.00000 2.90548328e-01 1.62024655e+00 -3.13365239e-01 3.02439107e+02 -1.13647628e+01 3.00356655e+02 -1.93035394e+01 2.06009426e+00 1.73044206e+02 -5.0092 -0.9974 -0.0005 -0.0003 0.0004 5.1679 11.7658 14.1299 20.5894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6077 13.7807 20.5317 22.5844 23.7369 27.1642 45.2643 51.6535 78.2858 138.0722 142.1738 165.8649 183.3997 193.8366 204.0109 241.6499 250.3852 264.5188 341.0669 349.5365 367.7893 402.4827 404.6619 405.6078 437.4793 461.9815 466.1087 474.0242 492.9536 548.9290 567.5698 573.1679 615.5157 615.9813 616.9311 638.5269 651.2435 674.2868 704.5155 705.4520 705.7334 737.0241 751.5047 755.9912 802.2878 813.5127 821.4476 855.7261 856.2863 856.8228 879.9439 905.4034 911.8855 918.2364 976.2075 977.4787 979.4504 979.6733 983.4576 987.5223 989.6488 990.2433 991.5975 997.3244 999.5803 1006.8862 1023.9914 1025.6362 1026.0896 1060.9600 1076.7257 1080.7535 1086.5151 1109.7250 1151.8359 1165.9502 1171.1856 1172.9269 1175.0801 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