Gaussian 09 GINC-KIMIK2063 CBGUSER 000280521 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 333.68979999999976 0 1 AuxInfo=1/0/N:9,10,25,23,24,21,22,18,13,17,15,14,20,12,8,16,19,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:47ClNN2N2NNCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s7;s2s4s5;;s12;s8;s8;s1s12s14;s12s15;s13;s3s4s6;s18;s20;s20;s21;s22;s23s24;s9;s9;s9;s10;s10;s10;s13;s13;s14;s15;s18;s18;s17;s5;s5;s21;s22;s6;s6;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31960.inp" -scrdir="/scratch/" chk=000280521.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280521 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R49 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 17 18 18 18 20 20 21 21 22 22 23 23 24 24 25 16 7 8 11 7 19 11 19 11 39 40 19 43 44 9 10 14 15 26 27 28 29 30 31 13 16 17 18 32 33 16 34 17 35 38 20 36 37 21 22 23 41 24 42 25 45 25 46 47 1.7259 1.5573 1.4446 1.4068 1.4648 1.3227 1.34 1.4279 1.4113 1.0185 1.0119 1.4029 1.0116 1.011 1.5359 1.5334 1.4032 1.4074 1.1006 1.0963 1.0931 1.1007 1.0938 1.0962 1.5002 1.4031 1.4058 1.5391 1.1103 1.1121 1.3955 1.0918 1.3936 1.0912 1.0913 1.5046 1.1085 1.1107 1.4029 1.4037 1.3977 1.0877 1.3969 1.0885 1.3982 1.0888 1.3989 1.0889 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 7 7 8 7 11 11 11 39 19 19 43 2 2 2 3 3 9 2 2 14 7 7 7 26 26 27 7 7 7 29 29 30 2 2 4 13 13 16 12 12 12 18 18 32 8 8 16 8 8 17 1 1 12 12 12 15 13 13 13 20 20 36 3 3 4 18 18 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 11 11 19 19 39 40 40 43 44 44 3 9 10 9 10 10 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 4 5 5 16 17 17 18 32 33 32 33 33 16 34 34 17 35 35 12 14 14 15 38 38 20 36 37 36 37 37 4 6 6 21 22 22 23 41 41 24 42 42 25 45 45 25 46 46 24 47 47 118.6043 119.4867 120.5421 121.4471 116.531 114.9589 117.6342 113.2825 116.5138 116.8022 115.0482 111.8777 106.7185 108.5862 109.2352 108.3825 112.0765 119.0257 120.6312 120.3429 109.5552 111.8506 112.5168 106.473 107.7007 108.484 109.5796 112.6028 111.8898 107.7798 106.3661 108.3526 123.6774 118.9128 117.3943 121.7908 120.4923 117.7162 111.1477 110.7743 110.6857 109.5402 109.789 104.7106 118.5029 120.6705 120.8265 119.7432 119.8679 120.3886 119.7219 117.767 122.5106 121.1755 119.3973 119.4271 110.5467 109.8946 109.8608 110.867 110.313 105.2321 125.7013 120.1215 114.1657 120.3666 120.0542 119.5784 120.0824 120.1133 119.8043 120.0997 119.9537 119.9466 120.2385 119.8214 119.9401 120.2237 119.8469 119.9293 119.777 120.1264 120.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 8 8 8 11 11 11 7 7 11 11 7 7 8 8 19 19 19 7 7 19 19 11 11 39 39 40 40 43 43 44 44 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 2 2 15 15 2 2 14 14 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 12 32 32 32 33 33 33 8 8 34 34 8 8 35 35 13 13 36 36 37 37 18 18 22 22 18 18 21 21 20 20 41 41 20 20 42 42 21 21 45 45 22 22 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 19 19 11 11 19 19 11 11 11 11 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 9 10 3 9 10 14 15 14 15 4 5 4 5 2 9 10 4 6 2 5 3 6 2 4 2 4 3 4 3 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 34 16 34 17 35 17 35 18 32 33 18 32 33 1 14 1 14 15 38 15 38 20 36 37 20 36 37 20 36 37 1 12 1 12 12 38 12 38 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 47 161.5947 -78.9796 42.0198 -5.1372 114.2885 -124.712 79.5327 -100.6161 -113.8801 65.9712 -4.7735 173.7542 -171.2434 7.2843 11.6316 -106.3011 131.3262 -9.2352 169.4562 8.3385 -170.21 -1.3954 179.8453 169.567 -11.8129 32.1924 -149.1875 17.8337 -163.3311 159.2886 -21.8762 -170.8769 -53.06 69.3521 -49.7535 68.0635 -169.5245 70.3755 -171.8075 -49.3955 174.895 -65.1617 57.171 53.1583 173.1016 -64.5658 -67.4662 52.477 174.8097 -179.159 0.7416 0.9893 -179.1101 179.3784 -0.8132 -0.7723 179.0361 80.7524 -157.2219 -41.5289 -98.9259 23.0998 138.7927 -0.372 179.8838 179.3149 -0.4293 -179.6496 0.2056 0.6592 -179.4855 179.7096 57.0136 -58.3141 56.9696 -65.7264 178.9459 -57.4908 179.8131 64.4855 179.865 -0.3861 -0.0354 179.7135 -0.0725 -179.9278 -179.8799 0.2648 -95.4082 84.2647 26.7187 -153.6084 142.8817 -37.4454 179.8579 -0.1921 0.1835 -179.8666 -179.8367 0.1617 -0.1612 179.8372 -0.0947 179.8891 179.9552 -0.061 0.0499 -179.9234 -179.9485 0.0782 -0.0175 179.9558 179.9987 -0.028 0.0399 -179.9334 -179.9868 0.0399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 260 282 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= 19701 NPrTT= 99380 LenC2= 15608 LenP2D= 47912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.58D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00232 0.00253 0.00319 0.00365 0.00567 0.00745 0.00779 0.01240 0.01503 0.01518 0.01538 0.01576 0.01681 0.01761 0.01861 0.01929 0.02012 0.02056 0.02065 0.02081 0.02088 0.02093 0.02102 0.02104 0.02109 0.02113 0.02115 0.02116 0.02119 0.02168 0.02245 0.03801 0.04151 0.04189 0.04777 0.05388 0.05432 0.05477 0.05520 0.05762 0.05905 0.05978 0.07090 0.08345 0.09015 0.09246 0.12713 0.12825 0.14361 0.15544 0.15809 0.15975 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16014 0.16018 0.16031 0.16060 0.16143 0.16272 0.16458 0.17044 0.18038 0.22000 0.22005 0.22020 0.22199 0.22608 0.23494 0.23964 0.24096 0.24876 0.24981 0.24995 0.25088 0.25201 0.25361 0.26326 0.26643 0.27773 0.28852 0.29077 0.29843 0.30887 0.32051 0.32401 0.32525 0.32571 0.32752 0.32944 0.33619 0.33716 0.34117 0.34237 0.34450 0.34559 0.34647 0.34673 0.34691 0.34947 0.34971 0.35017 0.35083 0.35157 0.35253 0.39133 0.40141 0.41579 0.41620 0.41632 0.41738 0.43906 0.44618 0.44721 0.45024 0.45258 0.45283 0.45564 0.45630 0.45706 0.45800 0.45905 0.46079 0.46412 0.48953 0.51120 0.56333 0.60267 RFO step: Lambda=-3.97517854D-08. 1 2 0.00095269 0.00000066 0.00000129 0.00000126 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.47122 2.93303 2.71827 2.62860 2.77461 2.50870 2.52923 2.66947 2.60917 1.92138 1.92015 2.61550 1.91915 1.91852 2.93853 2.91053 2.68443 2.67958 2.08575 2.08774 2.08913 2.08300 2.08605 2.08438 2.86534 2.67610 2.68730 2.95833 2.08915 2.08831 2.65794 2.06656 2.66264 2.06777 2.07182 2.87420 2.09078 2.09005 2.68001 2.68317 2.67210 2.07395 2.66912 2.07411 2.67166 2.07127 2.67379 2.07121 2.07075 2.11723 2.03709 2.11733 2.04448 2.00802 2.03557 2.13496 2.11164 2.08057 2.07434 2.12630 1.92758 1.88871 1.90711 1.91682 1.88991 1.93394 2.10344 2.10269 2.07705 1.90018 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0.00007 -0.00006 0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00009 0.00010 -0.00001 -0.00002 -0.00010 -0.00011 0.00017 0.00004 -0.00018 0.00026 0.00008 0.00002 0.00007 -0.00013 -0.00013 0.00008 -0.00001 0.00011 -0.00010 -0.00008 -0.00010 0.00001 0.00010 0.00005 0.00002 -0.00016 0.00001 -0.00003 0.00009 0.00005 0.00004 0.00004 -0.00007 0.00003 -0.00008 0.00005 0.00003 0.00000 -0.00002 -0.00008 0.00001 -0.00002 0.00011 0.00016 -0.00013 -0.00003 0.00000 0.00008 -0.00008 0.00007 0.00006 -0.00014 0.00005 -0.00003 -0.00002 -0.00011 0.00001 0.00002 0.00000 0.00002 0.00006 0.00002 0.00008 -0.00010 -0.00002 0.00005 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00072 -0.00081 -0.00065 0.00040 0.00031 0.00047 -0.00078 -0.00086 -0.00195 -0.00203 -0.00032 -0.00016 0.00079 0.00095 -0.00043 -0.00043 -0.00038 0.00039 0.00042 0.00022 0.00006 -0.00023 -0.00026 -0.00039 -0.00024 0.00047 0.00062 -0.00064 -0.00062 0.00132 0.00135 0.00009 0.00011 0.00007 0.00014 0.00015 0.00011 -0.00006 -0.00004 -0.00008 -0.00005 -0.00003 0.00000 -0.00011 -0.00010 -0.00007 0.00008 0.00009 0.00012 0.00003 0.00006 0.00012 0.00014 0.00012 0.00007 0.00003 -0.00001 0.00002 0.00003 0.00010 0.00007 0.00007 0.00015 -0.00014 0.00008 -0.00018 0.00004 0.00007 0.00001 0.00012 0.00005 0.00007 0.00013 0.00004 0.00009 0.00015 0.00006 -0.00004 0.00002 -0.00007 0.00006 -0.00016 0.00003 -0.00019 -0.00016 -0.00009 -0.00011 -0.00004 0.00064 0.00058 0.00059 0.00053 0.00068 0.00062 -0.00009 -0.00010 -0.00004 -0.00005 0.00009 0.00009 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00002 0.00004 -0.00003 -0.00004 -0.00001 -0.00003 3.47090 2.93290 2.71812 2.62854 2.77478 2.50873 2.52922 2.66948 2.60916 1.92136 1.92012 2.61548 1.91909 1.91850 2.93859 2.91064 2.68445 2.67962 2.08572 2.08771 2.08913 2.08297 2.08603 2.08437 2.86542 2.67617 2.68724 2.95834 2.08913 2.08829 2.65792 2.06658 2.66262 2.06778 2.07183 2.87421 2.09076 2.09003 2.68002 2.68316 2.67208 2.07396 2.66912 2.07411 2.67166 2.07126 2.67378 2.07120 2.07075 2.11720 2.03718 2.11743 2.04447 2.00800 2.03546 2.13485 2.11181 2.08060 2.07416 2.12657 1.92767 1.88873 1.90718 1.91669 1.88978 1.93402 2.10342 2.10281 2.07695 1.90011 1.92553 1.94699 1.88744 1.89279 1.90971 1.87771 1.96014 1.92693 1.90157 1.88302 1.91245 2.16019 2.06477 2.05785 2.15126 2.10787 2.02377 1.96301 1.91597 1.92522 1.89601 1.88892 1.87215 2.08119 2.09520 2.10679 2.09693 2.07457 2.11166 2.08598 2.04370 2.15351 2.13393 2.06216 2.08707 1.94874 1.89615 1.88996 1.92897 1.92480 1.87311 2.22208 2.08944 1.97134 2.11435 2.10047 2.06791 2.10982 2.08364 2.08971 2.10918 2.08233 2.09165 2.09610 2.09283 2.09424 2.09687 2.09275 2.09356 2.08649 2.09842 2.09827 2.71524 -1.46936 0.63815 -0.58582 1.51276 -2.66291 1.45539 -1.68515 -1.51941 1.62323 0.27519 -2.89638 -3.02589 0.08572 0.52413 -1.55760 2.61175 -0.16228 3.00876 0.12209 -2.98963 -0.19907 2.91475 -3.05901 0.05438 0.13160 -3.03820 -0.03564 3.13138 3.04177 -0.07439 -3.07229 -1.00369 1.12276 -0.96686 1.10174 -3.05499 1.12015 -3.09443 -0.96798 3.09786 -1.09292 1.04714 0.99741 3.08981 -1.05330 -1.10567 0.98674 3.12680 -3.13150 0.00789 0.00906 -3.13474 3.12716 -0.00664 -0.01339 3.13599 1.43048 -2.73954 -0.68015 -1.68451 0.42866 2.48804 0.02094 -3.12450 3.13711 -0.00833 3.12066 -0.02715 0.00381 3.13918 -3.11240 1.03902 -0.99005 1.04622 -1.08554 -3.11461 -0.98109 -3.11285 1.14127 3.13981 0.00199 0.00044 -3.13739 0.00694 -3.12835 3.14057 0.00528 -1.71389 1.39459 0.39888 -2.77582 2.46721 -0.70749 3.10845 -0.03924 -0.00063 3.13486 -3.10939 0.03992 -0.00004 -3.13391 -0.00014 3.13726 -3.13561 0.00180 0.00148 -3.13605 3.13531 -0.00222 0.00158 3.13877 -3.13582 0.00136 -0.00224 -3.13943 3.13529 -0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.003915 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.049084e-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 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 17 18 18 18 20 20 21 21 22 22 23 23 24 24 25 16 7 8 11 7 19 11 19 11 39 40 19 43 44 9 10 14 15 26 27 28 29 30 31 13 16 17 18 32 33 16 34 17 35 38 20 36 37 21 22 23 41 24 42 25 45 25 46 47 1.8369 1.5521 1.4384 1.391 1.4683 1.3275 1.3384 1.4126 1.3807 1.0168 1.0161 1.3841 1.0156 1.0152 1.555 1.5402 1.4205 1.418 1.1037 1.1048 1.1055 1.1023 1.1039 1.103 1.5163 1.4161 1.4221 1.5655 1.1055 1.1051 1.4065 1.0936 1.409 1.0942 1.0964 1.521 1.1064 1.106 1.4182 1.4199 1.414 1.0975 1.4124 1.0976 1.4138 1.0961 1.4149 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 7 7 8 7 11 11 11 39 19 19 43 2 2 2 3 3 9 2 2 14 7 7 7 26 26 27 7 7 7 29 29 30 2 2 4 13 13 16 12 12 12 18 18 32 8 8 16 8 8 17 1 1 12 12 12 15 13 13 13 20 20 36 3 3 4 18 18 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 2 2 2 3 4 5 5 5 6 6 6 7 7 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119.7111 112.9555 121.1443 120.3448 118.4846 120.8823 119.3848 119.732 120.8461 119.3081 119.8443 120.0979 119.9109 119.9908 120.1412 119.907 119.9514 119.5478 120.2301 120.2216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 8 8 8 11 11 11 7 7 11 11 7 7 8 8 19 19 19 7 7 19 19 11 11 39 39 40 40 43 43 44 44 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 2 2 15 15 2 2 14 14 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 12 32 32 32 33 33 33 8 8 34 34 8 8 35 35 13 13 36 36 37 37 18 18 22 22 18 18 21 21 20 20 41 41 20 20 42 42 21 21 45 45 22 22 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 19 19 11 11 19 19 11 11 11 11 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 3 9 10 3 9 10 14 15 14 15 4 5 4 5 2 9 10 4 6 2 5 3 6 2 4 2 4 3 4 3 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 34 16 34 17 35 17 35 18 32 33 18 32 33 1 14 1 14 15 38 15 38 20 36 37 20 36 37 20 36 37 1 12 1 12 12 38 12 38 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 155.6127 -84.1421 36.6007 -33.588 86.6572 -152.6 83.4321 -96.5028 -86.9443 93.1209 15.7857 -165.9415 -173.4156 4.8572 30.0551 -89.219 149.6636 -9.3198 172.3653 6.9826 -171.2967 -11.3926 167.0179 -175.2459 3.1294 7.5131 -174.1116 -2.0052 179.4503 174.205 -4.3395 -176.0348 -57.5138 64.3253 -55.4046 63.1163 -175.0445 64.1834 -177.2957 -55.4565 177.4968 -62.6181 59.9969 57.1538 177.0389 -60.3461 -63.3546 56.5305 179.1455 -179.4236 0.4485 0.5122 -179.6157 179.1665 -0.3843 -0.7694 179.6798 81.959 -156.9653 -38.9757 -96.5194 24.5563 142.5459 1.2079 -179.0255 179.7539 -0.4795 178.7962 -1.5561 0.2112 179.8589 -178.3317 59.5238 -56.7283 59.939 -62.2054 -178.4575 -56.2099 -178.3543 65.3936 179.8948 0.1229 0.0235 -179.7483 0.4066 -179.2362 179.9476 0.3048 -98.2358 79.8706 22.8207 -159.0729 141.3219 -40.5717 178.1066 -2.2425 -0.0342 179.6168 -178.1598 2.2822 -0.0037 -179.5617 -0.0086 179.7516 -179.6584 0.1019 0.0845 -179.682 179.6401 -0.1264 0.0892 179.836 -179.6709 0.0759 -0.1267 -179.8736 179.6397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.68979999999976 AuxInfo=1/0/N:9,10,25,23,24,21,22,18,13,17,15,14,20,12,8,16,19,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:47ClNN2N2NNCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s7;s2s4s5;;s12;s8;s8;s1s12s14;s12s15;s13;s3s4s6;s18;s20;s20;s21;s22;s23s24;s9;s9;s9;s10;s10;s10;s13;s13;s14;s15;s18;s18;s17;s5;s5;s21;s22;s6;s6;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.128365 0.000000 7.222655 2.504195 0.000000 7.323686 2.421791 2.448022 0.000000 6.076180 2.427048 4.202766 2.351050 0.000000 9.122638 4.163564 2.362231 2.376319 4.722185 0.000000 5.812004 1.557292 1.464844 2.928031 3.853296 3.715549 0.000000 3.981394 1.444628 3.812987 3.721673 2.827635 5.590926 2.581906 0.000000 5.377180 2.482000 2.446882 3.881559 4.718678 4.475447 1.535915 3.209253 0.000000 5.975122 2.509744 2.431853 4.093989 4.739213 4.710901 1.533428 2.911522 2.545746 0.000000 6.100142 1.406782 2.801215 1.339956 1.411293 3.592766 2.561421 2.476182 3.519918 3.624704 0.000000 2.710838 4.264155 6.529569 6.446283 4.929019 8.395587 5.184483 2.819609 5.497713 4.963831 5.132698 0.000000 3.057286 5.764273 8.002658 7.923328 6.282230 9.890589 6.640618 4.319742 6.878293 6.298906 6.602028 1.500157 0.000000 2.677736 2.454204 4.677167 4.714978 3.740954 6.525877 3.317846 1.403221 3.297857 3.711142 3.499247 2.453655 3.830804 0.000000 4.505992 2.477816 4.602846 4.379759 3.164636 6.276652 3.521106 1.407400 4.432940 3.360196 3.164559 2.438570 3.810271 2.438265 0.000000 1.725942 3.724323 5.970075 5.983198 4.681921 7.864150 4.570996 2.405238 4.548899 4.648255 4.702614 1.403055 2.537072 1.395454 2.780223 0.000000 4.001116 3.748808 5.919156 5.730995 4.247634 7.665267 4.726915 2.422597 5.424589 4.387633 4.468887 1.405785 2.523273 2.807700 1.393593 2.404056 0.000000 3.465677 6.488347 8.893341 8.437013 6.505362 10.581912 7.582757 5.086288 7.789189 7.465949 7.098545 2.507060 1.539118 4.530879 4.632539 3.277541 3.425429 0.000000 7.769107 2.765631 1.322746 1.427868 3.641250 1.402865 2.432525 4.191461 3.372786 3.538570 2.354473 6.997763 8.493805 5.147219 4.922283 6.472094 6.302116 9.207430 0.000000 4.495949 7.958083 10.327832 9.931394 7.983077 12.063207 8.993208 6.538876 9.161856 8.768387 8.593531 3.832573 2.501640 5.947935 6.014938 4.625204 4.718072 1.504593 10.684090 0.000000 5.811039 8.755028 11.104945 10.612467 8.588619 12.766994 9.829960 7.349558 10.165532 9.509098 9.294662 4.690434 3.384602 6.967271 6.601108 5.705112 5.265578 2.523110 11.409532 1.402902 0.000000 4.515086 8.716744 11.041258 10.791953 8.937076 12.867506 9.648318 7.306795 9.611830 9.444452 9.454459 4.615896 3.279276 6.495064 6.974812 5.125313 5.720395 2.519865 11.477477 1.403721 2.425428 0.000000 6.882445 10.118622 12.447312 12.006409 9.984805 14.148377 11.150924 8.701443 11.442429 10.773136 10.686982 5.984857 4.591359 8.266483 7.954541 6.959874 6.597852 3.806778 12.785939 2.426438 1.397743 2.796436 0.000000 5.831868 10.084851 12.389870 12.164246 10.284713 14.238155 10.990733 8.664708 10.953886 10.715446 10.825206 5.926074 4.513825 7.872848 8.265836 6.493566 6.964671 3.804165 12.845695 2.426669 2.796816 1.396947 2.419592 0.000000 6.894880 10.722777 13.042520 12.723927 10.759224 14.836637 11.683247 9.289902 11.803831 11.328068 11.387463 6.512967 5.056975 8.666675 8.700453 7.300564 7.345928 4.309667 13.452709 2.805081 2.424259 2.423962 1.398196 1.398857 0.000000 6.237926 3.447856 2.613852 4.512205 5.681382 4.543559 2.168388 4.232140 1.100579 2.873744 4.394737 6.438497 7.775404 4.332271 5.366797 5.511875 6.353116 8.766414 3.686451 10.100508 11.109727 10.499096 12.360145 11.814865 12.686117 0.000000 5.492517 2.675278 2.790144 3.655432 4.504795 4.344226 2.194174 3.521151 1.096328 3.502703 3.390190 5.873346 7.263515 3.479612 4.864243 4.799406 5.873471 7.992246 3.338001 9.399968 10.446330 9.828028 11.740831 11.194853 12.084126 1.759973 0.000000 4.472437 2.820279 3.408598 4.687639 5.074152 5.527229 2.199942 3.031685 1.093086 2.752511 4.061325 4.839691 6.122219 2.740721 4.240374 3.811324 4.993530 7.083672 4.351102 8.391140 9.453209 8.743639 10.683084 10.061400 10.960611 1.771344 1.776694 0.000000 6.770472 3.472355 2.620824 4.735052 5.713486 4.826766 2.166617 3.983791 2.849242 1.100713 4.500924 5.930215 7.201372 4.660038 4.440741 5.576508 5.406395 8.436822 3.878531 9.693250 10.443396 10.306511 11.670941 11.548087 12.183105 2.740974 3.871189 3.137592 0.000000 5.152797 2.819516 3.402235 4.843625 5.057263 5.715509 2.199353 2.682406 2.775090 1.093821 4.123992 4.196038 5.439350 3.196466 3.071583 3.901447 3.813929 6.695918 4.473002 7.931953 8.715881 8.534433 9.937414 9.778237 10.422930 3.210525 3.764463 2.531380 1.772938 0.000000 6.507114 2.744374 2.744443 4.031284 4.567751 4.723463 2.192344 3.091439 3.505878 1.096179 3.590606 5.048408 6.354967 4.172400 3.114420 5.007608 4.191039 7.499932 3.601628 8.788708 9.384047 9.598988 10.657001 10.845496 11.332051 3.880038 4.352008 3.763338 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2.379634 4.176566 2.329681 0.000000 9.185285 4.086792 2.345065 2.331568 4.637136 0.000000 6.022451 1.552092 1.468262 2.866275 3.767795 3.669579 0.000000 4.109790 1.438444 3.793763 3.711286 2.795269 5.502493 2.607375 0.000000 5.724491 2.517112 2.474372 3.553447 4.352801 4.359209 1.555002 3.328867 0.000000 6.151966 2.521693 2.438627 4.234345 4.888332 4.749354 1.540186 2.939256 2.547876 0.000000 5.968527 1.390994 2.797524 1.338413 1.380716 3.528750 2.507010 2.466539 3.256664 3.752114 0.000000 2.818250 4.318707 6.576610 6.500377 4.969210 8.360546 5.287345 2.880310 5.740726 5.049827 5.186192 0.000000 3.170122 5.834706 8.070687 7.990621 6.336139 9.867331 6.769416 4.396312 7.162305 6.412501 6.668229 1.516271 0.000000 2.775918 2.482407 4.759001 4.580265 3.374319 6.490688 3.418186 1.420541 3.526280 3.779350 3.326410 2.485226 3.885328 0.000000 4.631396 2.479657 4.525918 4.545570 3.535748 6.174541 3.522085 1.417975 4.535522 3.372597 3.370659 2.479251 3.862987 2.445829 0.000000 1.836893 3.759987 6.049389 5.895513 4.417470 7.829825 4.680205 2.438823 4.805262 4.729418 4.594186 1.416132 2.580689 1.406523 2.795105 0.000000 4.116011 3.767476 5.876629 5.877080 4.550492 7.580282 4.761693 2.450033 5.581439 4.421439 4.635150 1.422059 2.554897 2.814553 1.409007 2.406290 0.000000 3.632575 6.584700 8.972843 8.486170 6.527121 10.539913 7.735494 5.189710 8.116656 7.600671 7.155617 2.562110 1.565482 4.629898 4.699527 3.372775 3.473448 0.000000 7.819774 2.716550 1.327545 1.412622 3.589440 1.384061 2.386727 4.143640 3.202316 3.613174 2.321197 7.014824 8.527067 5.114605 4.907826 6.454185 6.300987 9.232192 0.000000 4.633558 8.073184 10.431421 10.006305 8.036744 12.045454 9.168403 6.661518 9.510222 8.929301 8.675335 3.904578 2.553784 6.055278 6.112196 4.725370 4.801264 1.520962 10.734167 0.000000 5.983269 8.917238 11.225773 10.799281 8.836916 12.780718 10.037063 7.521951 10.538189 9.709158 9.492830 4.813596 3.481084 7.117816 6.755342 5.845587 5.409657 2.560436 11.512842 1.418202 0.000000 4.598176 8.817926 11.163195 10.800655 8.852478 12.860676 9.822345 7.410816 9.961718 9.594254 9.463898 4.659642 3.304814 6.580851 7.054319 5.200596 5.782005 2.551744 11.515843 1.419871 2.438863 0.000000 7.042865 10.289755 12.581970 12.203826 10.237288 14.178822 11.368054 8.881274 11.825755 10.980023 10.892819 6.109526 4.689458 8.421150 8.118255 7.102731 6.749270 3.861793 12.903415 2.463604 1.414016 2.821361 0.000000 5.907450 10.202219 12.524725 12.203524 10.249151 14.249653 11.177220 8.785764 11.312643 10.877202 10.866046 5.987440 4.558694 7.970049 8.367929 6.579560 7.050653 3.854565 12.904670 2.463245 2.820652 1.412440 2.444117 0.000000 7.014827 10.875118 13.185407 12.853526 10.880752 14.867361 11.892665 9.448430 12.182635 11.518836 11.521612 6.612717 5.135207 8.799244 8.842262 7.421356 7.473157 4.371472 13.550755 2.850933 2.450151 2.450297 1.413780 1.414910 0.000000 6.588541 3.476060 2.677411 4.247257 5.370775 4.502553 2.178665 4.318341 1.103732 2.810907 4.189188 6.642167 8.025030 4.539851 5.417387 5.747217 6.455851 9.070329 3.575711 10.427125 11.449919 10.838667 12.711418 12.161284 13.041802 0.000000 5.936458 2.735308 2.761342 3.122145 3.981041 4.097554 2.198252 3.690293 1.104786 3.507943 2.999180 6.191244 7.626189 3.790227 5.010688 5.141549 6.088667 8.409744 3.030103 9.837717 10.901934 10.276342 12.210902 11.653153 12.557515 1.788276 0.000000 4.797352 2.810986 3.441235 4.337454 4.617683 5.412044 2.214343 3.131567 1.105523 2.782539 3.744865 5.097965 6.431928 2.936755 4.357197 4.065387 5.173983 7.430442 4.185344 8.761194 9.853183 9.107040 11.093457 10.433645 11.359950 1.792361 1.804108 0.000000 6.962167 3.466630 2.627956 4.831557 5.812533 4.878975 2.147904 4.009208 2.780496 1.102276 4.581589 6.036750 7.345321 4.732477 4.461644 5.674440 5.457727 8.597914 3.943178 9.885855 10.673799 10.491175 11.910643 11.745845 12.409030 2.590221 3.792184 3.122942 0.000000 5.305680 2.814437 3.418477 4.914458 5.126283 5.734159 2.209397 2.707364 2.797571 1.103893 4.184558 4.293795 5.573093 3.239138 3.109568 3.973754 3.875252 6.853060 4.510875 8.116468 8.946929 8.696785 10.173244 9.952417 10.634147 3.167000 3.806820 2.576317 1.795477 0.000000 6.654866 2.763961 2.697487 4.344312 4.952405 4.772181 2.184836 3.104672 3.510405 1.103006 3.880832 5.092768 6.417943 4.214888 3.100842 5.051063 4.188175 7.575260 3.733941 8.892384 9.529491 9.692865 10.810264 10.953757 11.469519 3.815221 4.355023 3.801638 1.782825 1.803057 0.000000 4.210223 6.286602 8.385823 8.469551 6.933748 10.213747 7.145683 4.876259 7.697830 6.592206 7.181845 2.157709 1.105530 4.623380 4.064087 3.444558 2.667598 2.186055 8.907210 2.786210 3.292126 3.689540 4.433880 4.736189 5.049781 8.502624 8.257589 7.022917 7.492192 5.773116 6.450417 0.000000 2.793188 6.319583 8.483839 8.549625 6.979015 10.395632 7.102615 4.905099 7.291049 6.701341 7.235344 2.164158 1.105084 4.155452 4.587861 2.780703 3.388311 2.180424 9.027726 2.750114 3.851366 3.005329 4.846548 4.203199 4.994628 8.088961 7.785658 6.437481 7.546018 5.752870 6.851258 1.779996 0.000000 2.886537 2.714497 4.732930 4.480530 3.476975 6.370354 3.428418 2.183990 3.080305 4.070852 3.369871 3.469475 4.758575 1.093575 3.440161 2.178380 3.908090 5.411417 5.027714 6.792222 7.946980 7.162225 9.215260 8.544815 9.483471 4.094045 3.142164 2.424339 4.885652 3.611776 4.711294 5.580208 4.870259 0.000000 5.725431 2.690417 4.286142 4.396778 3.737123 5.763623 3.590849 2.169272 4.876418 3.361089 3.427921 3.470322 4.738479 3.433057 1.094216 3.889301 2.184133 5.529710 4.625239 6.896566 7.379765 7.935836 8.735835 9.210151 9.570297 5.665138 5.363697 4.914499 4.394633 3.392572 2.761666 4.758889 5.527899 4.339547 0.000000 4.377101 6.429259 8.811582 8.170129 6.158407 10.219969 7.689769 5.098334 8.245538 7.604927 6.872508 2.795650 2.186790 4.801530 4.435715 3.743887 3.278909 1.106392 8.969268 2.171928 2.685192 3.441460 4.087569 4.619359 4.881046 9.232932 8.501739 7.685676 8.650017 6.981359 7.446445 2.517092 3.087055 5.661907 5.117659 0.000000 3.007741 6.411764 8.857020 8.200029 6.154824 10.350572 7.603151 5.078126 7.820553 7.659731 6.875362 2.768014 2.181848 4.304327 4.878963 3.100652 3.855201 1.106007 9.038047 2.168587 3.387295 2.742194 4.577903 4.120801 4.874390 8.808860 7.994522 7.110760 8.658117 6.928007 7.757703 3.087583 2.527043 4.914735 5.800458 1.782095 0.000000 4.983499 4.647835 6.589684 6.641713 5.352319 8.228198 5.587148 3.440749 6.534767 5.084174 5.462247 2.166929 2.735981 3.910900 2.170835 3.400947 1.096361 3.567898 7.017866 4.697693 5.025161 5.822641 6.324517 6.975245 7.195019 7.357407 7.084204 6.172420 6.074647 4.585831 4.658716 2.419011 3.676479 5.004437 2.513754 3.206196 4.213795 0.000000 6.514921 3.282472 4.711426 2.478648 1.016753 4.672898 4.549445 3.807172 5.095312 5.752631 2.049054 5.878991 7.187043 4.351059 4.460009 5.349084 5.446544 7.231966 3.869153 8.716502 9.471088 9.550698 10.865152 10.933124 11.536331 6.059303 4.575178 5.458266 6.623726 6.077748 5.774614 7.786772 7.861086 4.369989 4.547363 6.787552 6.818479 6.177729 0.000000 4.851086 2.612880 4.806573 3.265167 1.016099 5.563229 4.119601 2.471021 4.627397 5.053202 2.106933 4.151945 5.447627 2.788919 3.133291 3.620900 3.899702 5.551777 4.422974 7.054756 7.887674 7.855379 9.279377 9.250269 9.893658 5.706674 4.363878 4.653568 6.055071 5.076773 5.134481 6.105100 6.095458 3.032456 3.570703 5.213304 5.146979 4.734402 1.769198 0.000000 6.364501 8.622471 10.882782 10.413667 8.483029 12.341557 9.784893 7.275905 10.434917 9.451639 9.144122 4.753327 3.618271 7.073427 6.365367 5.914817 5.066583 2.765353 11.123450 2.177889 1.097488 3.434545 2.177888 3.918121 3.442398 11.357838 10.801425 9.844651 10.441105 8.778985 9.158460 3.267199 4.252167 7.980965 6.857250 2.455359 3.694609 4.528158 9.079942 7.581539 0.000000 3.794402 8.436714 10.765759 10.414108 8.509627 12.486600 9.387165 7.068001 9.370943 9.238847 9.088464 4.470038 3.309355 6.075591 6.916926 4.720304 5.750663 2.748983 11.127021 2.178623 3.433829 1.097572 3.918914 2.177751 3.443460 10.232844 9.646032 8.467659 10.104770 8.317992 9.457277 3.950465 2.783060 6.523740 7.884004 3.776766 2.568425 5.990730 9.224934 7.519327 4.341807 0.000000 9.808214 4.711043 2.551811 3.269780 5.562127 1.015570 4.002226 6.110674 4.659833 4.864850 4.372362 8.947531 10.448741 7.116196 6.731371 8.444872 8.133953 11.224033 2.078177 12.712900 13.436432 13.518411 14.821663 14.894795 15.507749 4.572124 4.541339 5.744084 4.775976 5.914520 4.879140 10.738795 10.941829 7.002286 6.268733 10.932269 11.081889 8.744458 5.661373 6.450627 12.995877 13.144484 0.000000 9.623192 4.607165 3.251287 2.460915 4.644898 1.015236 4.459752 5.989598 5.112866 5.618140 3.769564 8.814616 10.308972 6.958958 6.640839 8.286914 8.032594 10.851535 2.074222 12.366447 13.077404 13.213326 14.486998 14.608578 15.205988 5.351980 4.696643 6.132594 5.837343 6.562824 5.590686 10.684738 10.889754 6.825711 6.216436 10.465495 10.622481 8.664480 4.458862 5.634791 12.606785 12.854599 1.774706 0.000000 8.057916 11.001414 13.251895 12.871259 10.921292 14.801126 12.090937 9.613680 12.643802 11.657041 11.582842 6.903336 5.528835 9.267658 8.741804 7.987542 7.383474 4.737622 13.559623 3.453231 2.178643 3.917413 1.096067 3.438863 2.179289 13.526181 13.047408 11.954287 12.588507 10.889431 11.402066 5.127369 5.778776 10.110859 9.259088 4.780551 5.517237 6.828203 11.518069 9.989862 2.504867 5.014959 15.434409 15.091527 0.000000 6.228456 10.856473 13.156159 12.871725 10.941954 14.922620 11.771346 9.457315 11.780405 11.485401 11.538998 6.711336 5.331644 8.529801 9.151834 7.147395 7.869295 4.727806 13.562767 3.453202 3.916671 2.177156 3.438385 1.096035 2.179857 12.595714 12.107471 10.847557 12.311145 10.521346 11.644085 5.588236 4.800974 9.004051 10.044213 5.576219 4.834836 7.875767 11.632742 9.942611 5.014134 2.505118 15.560143 15.299516 4.346277 0.000000 8.012304 11.958627 14.254665 13.948410 11.974609 15.955071 12.954900 10.529164 13.230214 12.545279 12.616296 7.681722 6.191315 9.870393 9.910287 8.484956 8.531667 5.467241 14.637239 3.946726 3.444258 3.443985 2.181632 2.182559 1.095795 14.071911 13.617533 12.388961 13.414866 11.643802 12.492726 6.054322 5.996871 10.540471 10.623141 5.957526 5.950253 8.217138 12.623573 10.986290 4.348267 4.349073 16.587528 16.298637 2.513367 2.513689 0.000000 0.6017962 0.0720455 0.0700661 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= 280 280 280 281 283 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 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= 19701 NPrTT= 99380 LenC2= 15501 LenP2D= 47527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.13D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 280 280 281 282 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1469.08466712835 -1469.15156305232 -0.066895923967 -1469.46552619883 -0.313963146514 -1466.10746526850 3.358060930334 -1469.19372089872 -3.086255630220 -1469.58764031115 -0.393919412435 -1469.60604014500 -0.018399833853 -1469.60781124063 -0.001771095623 -1469.60893201835 -0.001120777723 -1469.60897913443 -0.000047116077 -1469.60898374799 -0.000004613561 -1469.60905613251 -0.000072384519 -1469.60906674289 -0.000010610380 -1469.60906539980 0.000001343089 -1469.60906699948 -0.000001599680 -1469.60906703123 -0.000000031755 -1469.60906703201 -0.000000000776 -1469.60906703210 -0.000000000092 -1469.60906703210 -0.000000000002 -1469.60906703 19 1.463922361254e+03 -7.856668165845e+03 2.715316017473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 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. 9.32180018e-01 7.21696194e-01 5.86224354e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023809905 -0.036927205 -0.020935237 0.001312844 0.018557915 -0.004021724 -0.007864552 -0.000607553 0.000065600 -0.005006298 -0.000051187 0.001111996 -0.008375984 -0.014282853 0.000634754 0.012754820 0.003645333 0.005646146 -0.003775189 0.008228293 -0.007632475 -0.016631694 0.001905212 -0.005103562 -0.006973550 -0.009193620 0.001320567 -0.001570381 -0.003389733 0.007725724 -0.004258798 -0.001798913 0.004208483 0.006000094 -0.000430147 0.007465003 0.002441261 -0.004817963 0.010963971 -0.002798471 -0.002041479 -0.002016948 -0.006002300 0.006649141 0.002626291 -0.016148246 0.021336181 0.012021408 0.001465558 0.004549940 0.002440338 -0.000176359 0.002938642 -0.010601707 0.011216332 -0.001308015 -0.005029859 -0.008610580 0.003329163 -0.006685187 -0.000837088 0.002858053 0.001583371 -0.001529603 -0.004019907 -0.000846641 0.005304447 0.008621995 0.005015329 0.005311900 -0.009562931 -0.001799081 0.009864937 -0.000503794 0.001696131 -0.001643110 -0.000464416 0.003228286 -0.001345028 0.003805710 -0.004681693 0.006947733 -0.002041679 0.002208634 -0.002617076 -0.002243442 -0.002024883 0.006295828 -0.002729407 -0.000796123 -0.000603164 0.005829686 -0.000733788 -0.001824539 0.001539989 -0.003326229 -0.000337508 0.002869227 -0.003617662 -0.000283983 0.000795638 -0.000793927 -0.002369223 0.000679319 0.000116647 0.000088960 -0.000411727 0.003293801 0.000296765 -0.000683647 0.003583715 0.002498971 0.001095503 0.001998616 -0.007383449 0.002500490 0.003110228 0.011369548 -0.003033627 0.002791644 -0.003791986 0.005032480 0.000506110 -0.003298921 -0.003839393 -0.002723517 -0.003147892 -0.008939187 0.004253448 0.001202680 0.006863220 -0.007774278 0.002757944 0.003908601 0.001841529 0.002761056 -0.004030033 -0.001122224 0.005503393 -0.000187871 0.000808974 0.036927205 0.006992037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1469.62696180528 -1469.62706101492 -0.000099209644 -1469.62706225388 -0.000001238951 -1469.62702751724 0.000034736638 -1469.62703325814 -0.000005740901 -1469.62702857823 0.000004679910 -1469.62703451672 -0.000005938489 -1469.62703471198 -0.000000195261 -1469.62703471232 -0.000000000339 -1469.62703471255 -0.000000000231 -1469.62703471256 -0.000000000008 -1469.62703471 11 1.463205798676e+03 -7.816802150145e+03 2.695812768682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 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 -100.714022 -14.028476 -14.017796 -13.988240 -13.963774 -13.945353 -10.008923 -9.980261 -9.974143 -9.969949 -9.965931 -9.942384 -9.932923 -9.929217 -9.925790 -9.917334 -9.914472 -9.909028 -9.908504 -9.908049 -9.907112 -9.906907 -9.905440 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0.172804 0.178426 0.182071 0.188328 0.189555 0.199551 0.209357 0.210614 0.213560 0.214983 0.220993 0.231966 0.233609 0.236004 0.246481 0.255910 0.256582 0.262585 0.267408 0.272566 0.276197 0.283422 0.289537 0.293947 0.301839 0.303794 0.309628 0.317220 0.320159 0.322402 0.327567 0.331186 0.335496 0.343103 0.348954 0.351493 0.354045 0.363498 0.368505 0.369773 0.373576 0.377647 0.381348 0.385758 0.393181 0.400493 0.400925 0.406839 0.408264 0.413918 0.418111 0.422104 0.424346 0.427705 0.433260 0.437169 0.441365 0.448124 0.453285 0.458612 0.475774 0.483119 0.490164 0.500316 0.507665 0.515596 0.516473 0.527460 0.533761 0.534872 0.538641 0.558185 0.569526 0.573576 0.575176 0.598571 0.602836 0.609386 0.610916 0.626679 0.627564 0.644770 0.656495 0.658357 0.668769 0.679684 0.698212 0.704011 0.714261 0.720266 0.734269 0.744932 0.747746 0.759154 0.768814 0.775410 0.793031 0.808500 0.825963 0.856223 0.874914 0.878570 0.904255 0.909599 0.912210 0.923006 0.931476 0.932612 0.947813 0.960358 0.962254 0.974960 0.977396 0.986489 0.999771 1.005639 1.026016 1.031093 1.033988 1.057568 1.078394 1.084433 1.104151 1.106129 1.117666 1.146165 1.152339 1.157331 1.163580 1.171601 1.175505 1.192090 1.224370 1.234848 1.266402 1.280934 1.307088 1.315896 1.327766 1.350956 1.381885 1.401398 1.423228 1.464292 1.499031 1.514162 1.523663 1.572935 5.879519 5.905597 5.928714 8.839489 22.282324 22.351175 22.428838 22.473925 22.521647 22.534467 22.551969 22.555256 22.576523 22.617447 22.641977 22.652929 22.659445 22.671714 22.673577 22.685351 22.699715 22.772726 22.779116 31.470254 31.487228 31.568350 31.591264 31.593512 217.746368 137.016862 22.045340 22.045634 22.046241 22.046009 22.046315 15.958804 15.955017 15.958689 15.962381 15.956094 15.954775 15.952946 15.954457 15.954002 15.955683 15.956485 15.956722 15.956022 15.955893 15.956299 15.955162 15.954931 15.955613 15.955044 21.398228 20.479493 20.497346 20.497428 1.796372 1.881507 1.863330 1.930216 2.012640 1.508470 2.060975 2.180937 1.517113 1.649547 1.939167 1.620260 1.603237 1.673707 1.362119 1.653283 1.674846 1.499415 1.548829 1.443132 1.620022 1.399478 1.449940 1.487933 1.552894 1.085815 1.311038 1.334311 1.405909 1.440678 1.229921 1.380097 1.547066 1.631364 1.537552 1.236206 1.157863 1.152023 1.266398 1.235019 1.242995 1.210577 1.236058 1.252933 1.465675 1.178852 1.272828 1.215074 1.211612 1.280801 1.333405 1.508325 1.304443 1.512503 1.440894 2.340228 1.257639 1.906359 1.631488 1.133473 1.248200 1.806921 1.793159 1.860605 1.793310 1.517712 1.519341 1.367645 1.563637 2.474253 2.058396 1.499968 1.852574 1.763308 1.535740 1.248597 1.378859 1.350539 1.301049 1.505971 1.154089 1.165091 1.181774 1.495364 1.203645 1.157837 1.219395 1.391390 1.278760 1.254062 1.246822 1.258880 1.242251 1.220264 1.328722 1.363190 1.434116 1.424815 1.217295 1.391172 1.598118 1.328585 1.476509 1.736153 1.095106 1.178452 1.602267 1.198239 1.326076 1.228003 1.342839 1.402935 1.416312 1.353466 1.415482 1.681563 1.435836 1.477976 1.466568 1.574578 1.378086 1.699599 1.578710 1.508419 1.591509 1.530536 1.986063 1.595393 1.663209 1.895826 1.914655 1.601538 1.707400 1.716099 1.834055 1.690888 2.178350 1.880035 1.631798 1.882074 2.011048 1.664655 1.966750 1.848629 2.179025 2.141583 2.121426 2.029612 2.057668 2.055427 2.086256 2.118665 2.292478 2.269890 2.070195 1.829894 2.266979 1.767846 2.125987 2.553425 2.213486 2.728866 2.036253 2.472133 2.319741 2.339625 1.896422 2.442301 2.295399 2.547057 2.244125 2.439018 2.941816 2.315227 2.190119 3.182531 2.491988 2.046236 2.332392 1.895478 2.249359 2.491976 2.245933 2.129729 2.848081 2.335406 2.292064 2.339311 2.511363 2.325689 2.465272 2.362879 2.593162 2.637507 2.788424 2.734708 2.809510 2.601871 2.771409 2.958288 2.912708 2.875297 2.888386 2.959731 2.951363 2.967781 3.134388 3.022121 2.990902 2.988158 2.808273 3.036904 2.965681 2.925281 3.076842 2.923416 2.894042 2.780822 2.638578 2.611010 2.899340 2.861189 2.745571 2.705798 2.722959 2.801097 2.676458 2.894561 2.672270 2.804797 2.791043 2.958403 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-0.08357 -0.01993 -0.10733 0.06453 0.42221 -0.66150 0.02416 0.15938 0.21245 -0.03863 -0.01840 0.10586 -0.68999 0.00992 -0.30422 0.21998 -0.23928 0.70665 -0.04387 -0.16251 -0.15524 0.88787 1.14778 0.09247 -0.69614 -0.92851 -0.75293 0.51715 -0.43422 0.20316 -0.21021 -0.35307 -0.70584 3.13009 1.64473 0.23202 0.15342 0.01348 0.20813 -0.12030 -0.01534 0.20181 -0.41467 -0.87635 1.23862 -1.73324 -0.40145 0.11232 -0.03210 0.00801 -0.00273 0.02139 0.01688 -0.05666 -0.09020 -0.01093 -0.00156 -0.05059 -0.10293 -0.00262 -0.01418 0.00318 -0.02607 -0.00197 0.00660 -0.00148 -0.03710 0.01603 -0.05076 -0.01904 -0.02693 -0.02736 0.00021 0.00033 0.00094 0.00084 -0.00016 0.00329 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97476 1.00994 1.08805 0.92980 1.79810 1.79227 1.79709 0.22765 0.22837 0.22803 0.86397 0.78707 0.84818 0.87337 0.77803 0.87005 1.15913 0.83105 0.80643 0.75953 0.93048 1.10145 1.05975 0.09795 0.30767 0.25877 1.15967 0.83046 0.86946 0.74476 0.94691 0.97046 1.03126 0.10747 0.19341 0.24054 1.15962 0.83049 0.87063 0.72710 0.91506 1.02810 1.02771 0.00248 0.35073 0.26219 1.15904 0.83134 0.81877 0.73688 0.98889 1.11813 1.05299 0.18145 0.41075 0.33605 1.15906 0.83136 0.82050 0.72520 0.97161 1.11314 1.06951 0.22071 0.39534 0.30752 1.17459 0.81387 0.74963 0.48350 0.77856 0.82905 0.86556 0.02543 0.01360 0.07853 1.17437 0.81400 0.75505 0.40529 0.82059 0.88557 0.86667 -0.12416 -0.00919 0.06804 1.17427 0.81423 0.72793 0.68195 0.92158 0.87028 0.91237 0.21560 0.14961 0.21768 1.17424 0.81420 0.72798 0.69037 0.92204 0.92953 0.86373 0.19754 0.23551 0.14801 1.17444 0.81435 0.78370 0.16665 0.90135 0.81110 0.81612 -0.00040 0.16571 0.13411 1.17440 0.81388 0.75629 0.38900 0.91707 0.84269 0.81973 -0.13830 -0.14244 -0.05745 1.17427 0.81411 0.72178 0.70032 0.84725 0.92886 0.89643 0.06746 0.25532 0.18608 1.17436 0.81391 0.75031 0.54167 0.90303 0.86986 0.85162 -0.00172 0.19940 0.22930 1.17440 0.81398 0.75385 0.54663 0.92363 0.86373 0.82457 0.09397 0.19746 0.18283 1.17450 0.81374 0.73870 0.77433 0.89977 0.79804 0.83156 0.09130 0.07564 0.14523 1.17439 0.81400 0.75161 0.56594 0.92065 0.85504 0.83628 0.09371 0.17625 0.21874 1.17428 0.81412 0.72226 0.70417 0.86221 0.91464 0.89178 0.08463 0.23007 0.17660 1.17444 0.81437 0.78121 0.24274 0.84742 0.83762 0.84526 0.04802 0.17241 0.26142 1.17442 0.81397 0.75729 0.39455 0.89690 0.89004 0.78600 -0.15575 -0.18013 0.11478 1.17440 0.81405 0.75186 0.55220 0.91600 0.90129 0.79229 0.09328 0.19438 0.23252 1.17439 0.81405 0.75160 0.55332 0.91762 0.89743 0.79679 0.07824 0.16660 0.24214 1.17442 0.81415 0.75593 0.51933 0.91405 0.90044 0.78745 0.03039 0.10206 0.22668 1.17442 0.81415 0.75571 0.52272 0.91490 0.90299 0.78446 0.02401 0.13170 0.20550 1.17442 0.81418 0.75490 0.53378 0.93217 0.88353 0.78689 0.14539 0.01895 0.19775 0.50773 0.25507 0.51011 0.25826 0.51251 0.27513 0.50850 0.24976 0.51123 0.28256 0.51039 0.26250 0.51342 0.25401 0.50999 0.23664 0.50901 0.20785 0.51204 0.22660 0.51391 0.26765 0.51169 0.25254 0.51440 0.24229 0.48679 0.17828 0.48935 0.16963 0.51647 0.25317 0.51544 0.24665 0.49139 0.19243 0.49063 0.18901 0.51619 0.25954 0.51613 0.25891 0.51589 0.25581 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 Cl N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062592 -0.312214 -0.094398 -0.174128 -0.634296 -0.613949 0.187677 0.343767 -0.685504 -0.703170 0.232866 0.625130 -0.591872 -0.331745 -0.375037 -0.342802 -0.406612 -0.574762 -0.024900 0.507937 -0.422266 -0.392186 -0.224903 -0.230563 -0.241953 0.237201 0.231623 0.212358 0.241735 0.206214 0.227111 0.232564 0.253370 0.283133 0.261359 0.218447 0.235773 0.243314 0.334931 0.341018 0.230356 0.237906 0.316171 0.320357 0.224272 0.224957 0.228305 0.00000 9.70188788e-01 7.67708925e-01 -9.84692459e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4660 1.9513 -0.2503 3.1546 -155.8720 -149.1025 -154.4536 -3.1639 6.4466 1.1154 -2.7293 4.0402 -1.3109 -3.1639 6.4466 1.1154 19.0365 52.7900 -15.3533 -4.6650 47.9520 11.8582 -14.9899 29.5793 -2.6235 30.0098 -15657.3625 -1472.7108 -1030.6569 -538.8278 208.1484 -25.5137 -42.7287 45.3141 -69.6860 -2995.1526 -3330.5693 -376.8771 96.9893 51.6548 -37.6606 0 -1469.6270347 7.824E-9 1.777E-5 -2.0291637,3.0037983,-0.9746346,-2.3523079,4.7928702,0.8292978 C01 [X(C19H22Cl1N5)] 0.9701888 0.7677089 -0.0984692 @ -0.000023961 0.000035729 0.000021982 0.000021229 -0.000011420 -0.000037022 -0.000024768 -0.000021060 0.000028523 -0.000012698 -0.000001998 -0.000004842 0.000028027 0.000018986 -0.000009424 -0.000036081 0.000030719 0.000027101 0.000050932 0.000022613 -0.000021546 -0.000079079 0.000006151 0.000014132 -0.000011601 -0.000033655 -0.000019531 0.000015793 -0.000005489 0.000047619 0.000009585 0.000001736 0.000016401 -0.000021065 0.000030745 0.000024467 0.000035118 -0.000013668 0.000018286 0.000041996 0.000013912 0.000012036 0.000017833 -0.000006219 0.000002939 0.000014521 -0.000065223 -0.000043885 -0.000007534 -0.000013814 -0.000016975 -0.000010282 0.000014926 -0.000020118 -0.000012672 0.000018200 -0.000019675 -0.000006858 -0.000009139 0.000003073 0.000013531 -0.000004278 -0.000000371 0.000006166 0.000005571 0.000004617 -0.000006538 0.000001102 -0.000001209 -0.000001680 0.000002815 -0.000000067 0.000001081 -0.000002694 -0.000003561 0.000005981 0.000010658 0.000003424 0.000004983 0.000005621 0.000008766 -0.000000420 0.000004997 0.000000204 -0.000002224 0.000006986 -0.000013149 -0.000006642 0.000004569 -0.000004127 -0.000002505 -0.000000948 -0.000004230 -0.000005057 0.000004397 -0.000006645 -0.000008803 0.000002538 -0.000007622 -0.000008926 -0.000001692 -0.000000060 0.000006458 0.000003981 0.000003204 0.000003518 -0.000004681 0.000002578 0.000000940 -0.000001386 0.000004894 0.000001528 0.000002634 -0.000000061 -0.000013456 -0.000013385 0.000012410 -0.000018940 -0.000012537 0.000008373 -0.000000097 0.000000476 -0.000002383 0.000002329 -0.000000871 -0.000001669 0.000025637 -0.000007028 -0.000013340 0.000022494 -0.000018481 -0.000010211 -0.000002266 -0.000001297 -0.000002746 -0.000002683 0.000001199 -0.000000437 -0.000002845 -0.000000300 -0.000000121 333.68979999999976 AuxInfo=1/0/N:9,10,25,23,24,21,22,18,13,17,15,14,20,12,8,16,19,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:47ClNN2N2NNCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s7;s2s4s5;;s12;s8;s8;s1s12s14;s12s15;s13;s3s4s6;s18;s20;s20;s21;s22;s23s24;s9;s9;s9;s10;s10;s10;s13;s13;s14;s15;s18;s18;s17;s5;s5;s21;s22;s6;s6;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000280521 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.68979999999976 0 1 AuxInfo=1/0/N:9,10,25,23,24,21,22,18,13,17,15,14,20,12,8,16,19,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:47ClNN2N2NNCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s7;s2s4s5;;s12;s8;s8;s1s12s14;s12s15;s13;s3s4s6;s18;s20;s20;s21;s22;s23s24;s9;s9;s9;s10;s10;s10;s13;s13;s14;s15;s18;s18;s17;s5;s5;s21;s22;s6;s6;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-490.inp" -scrdir="/scratch/" chk=000280521-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 000280521 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000334 0.000061 0.085074 0.024964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393369e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2188.1565288710 302 700 302 94 94 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 0 333.68979999999976 AuxInfo=1/0/N:9,10,25,23,24,21,22,18,13,17,15,14,20,12,8,16,19,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:47ClNN2N2NNCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s7;s2s4s5;;s12;s8;s8;s1s12s14;s12s15;s13;s3s4s6;s18;s20;s20;s21;s22;s23s24;s9;s9;s9;s10;s10;s10;s13;s13;s14;s15;s18;s18;s17;s5;s5;s21;s22;s6;s6;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.252749 0.000000 7.429581 2.481260 0.000000 7.211038 2.407446 2.455910 0.000000 5.682132 2.379633 4.176565 2.329681 0.000000 9.185285 4.086792 2.345066 2.331567 4.637135 0.000000 6.022451 1.552093 1.468262 2.866275 3.767795 3.669579 0.000000 4.109790 1.438444 3.793763 3.711287 2.795269 5.502493 2.607376 0.000000 5.724491 2.517111 2.474371 3.553447 4.352801 4.359208 1.555001 3.328867 0.000000 6.151966 2.521693 2.438627 4.234346 4.888332 4.749354 1.540186 2.939257 2.547876 0.000000 5.968528 1.390994 2.797524 1.338412 1.380716 3.528750 2.507010 2.466540 3.256664 3.752114 0.000000 2.818250 4.318707 6.576609 6.500377 4.969210 8.360545 5.287345 2.880309 5.740726 5.049826 5.186193 0.000000 3.170123 5.834706 8.070687 7.990621 6.336140 9.867331 6.769416 4.396312 7.162305 6.412500 6.668230 1.516272 0.000000 2.775918 2.482406 4.759001 4.580265 3.374320 6.490688 3.418186 1.420540 3.526279 3.779350 3.326410 2.485226 3.885329 0.000000 4.631397 2.479657 4.525918 4.545569 3.535748 6.174541 3.522085 1.417975 4.535521 3.372597 3.370659 2.479251 3.862987 2.445829 0.000000 1.836893 3.759987 6.049388 5.895513 4.417470 7.829824 4.680205 2.438822 4.805262 4.729417 4.594186 1.416132 2.580690 1.406523 2.795105 0.000000 4.116011 3.767476 5.876629 5.877080 4.550492 7.580281 4.761693 2.450033 5.581439 4.421439 4.635150 1.422059 2.554897 2.814553 1.409007 2.406290 0.000000 3.632575 6.584700 8.972843 8.486170 6.527121 10.539912 7.735494 5.189709 8.116656 7.600671 7.155617 2.562110 1.565482 4.629898 4.699527 3.372775 3.473449 0.000000 7.819774 2.716550 1.327546 1.412622 3.589440 1.384060 2.386727 4.143641 3.202316 3.613175 2.321197 7.014825 8.527068 5.114605 4.907827 6.454185 6.300987 9.232192 0.000000 4.633558 8.073184 10.431421 10.006306 8.036745 12.045455 9.168404 6.661518 9.510222 8.929301 8.675335 3.904578 2.553784 6.055278 6.112196 4.725371 4.801264 1.520962 10.734168 0.000000 5.983269 8.917237 11.225773 10.799281 8.836917 12.780717 10.037064 7.521951 10.538189 9.709158 9.492830 4.813596 3.481084 7.117816 6.755342 5.845587 5.409657 2.560437 11.512842 1.418202 0.000000 4.598176 8.817926 11.163194 10.800655 8.852479 12.860676 9.822345 7.410815 9.961718 9.594254 9.463898 4.659642 3.304814 6.580851 7.054319 5.200596 5.782005 2.551745 11.515843 1.419871 2.438863 0.000000 7.042865 10.289755 12.581970 12.203826 10.237288 14.178822 11.368054 8.881274 11.825755 10.980023 10.892820 6.109526 4.689458 8.421150 8.118256 7.102732 6.749271 3.861793 12.903415 2.463604 1.414016 2.821361 0.000000 5.907449 10.202218 12.524724 12.203524 10.249152 14.249652 11.177220 8.785764 11.312643 10.877202 10.866046 5.987439 4.558693 7.970049 8.367929 6.579560 7.050652 3.854565 12.904670 2.463245 2.820652 1.412439 2.444117 0.000000 7.014826 10.875117 13.185406 12.853526 10.880752 14.867360 11.892665 9.448430 12.182634 11.518835 11.521612 6.612716 5.135206 8.799244 8.842262 7.421356 7.473157 4.371473 13.550755 2.850933 2.450151 2.450297 1.413780 1.414910 0.000000 6.588541 3.476060 2.677410 4.247257 5.370774 4.502552 2.178664 4.318342 1.103733 2.810908 4.189188 6.642167 8.025031 4.539851 5.417387 5.747217 6.455851 9.070330 3.575710 10.427125 11.449919 10.838668 12.711418 12.161284 13.041802 0.000000 5.936458 2.735308 2.761342 3.122145 3.981042 4.097554 2.198251 3.690293 1.104785 3.507943 2.999180 6.191244 7.626190 3.790227 5.010687 5.141549 6.088667 8.409744 3.030103 9.837718 10.901935 10.276343 12.210902 11.653153 12.557515 1.788275 0.000000 4.797353 2.810986 3.441234 4.337455 4.617683 5.412043 2.214342 3.131567 1.105522 2.782538 3.744864 5.097965 6.431928 2.936755 4.357197 4.065387 5.173983 7.430442 4.185344 8.761195 9.853183 9.107040 11.093457 10.433645 11.359950 1.792361 1.804108 0.000000 6.962167 3.466631 2.627956 4.831557 5.812533 4.878975 2.147904 4.009208 2.780497 1.102277 4.581589 6.036750 7.345321 4.732477 4.461644 5.674440 5.457727 8.597914 3.943179 9.885855 10.673799 10.491175 11.910644 11.745845 12.409029 2.590221 3.792184 3.122942 0.000000 5.305680 2.814436 3.418476 4.914458 5.126283 5.734159 2.209397 2.707364 2.797571 1.103892 4.184558 4.293796 5.573093 3.239137 3.109567 3.973754 3.875252 6.853060 4.510875 8.116469 8.946929 8.696785 10.173245 9.952417 10.634147 3.167000 3.806820 2.576317 1.795476 0.000000 6.654867 2.763962 2.697487 4.344312 4.952405 4.772181 2.184836 3.104673 3.510405 1.103006 3.880832 5.092769 6.417943 4.214888 3.100842 5.051063 4.188175 7.575261 3.733942 8.892384 9.529491 9.692865 10.810265 10.953757 11.469519 3.815221 4.355023 3.801637 1.782825 1.803057 0.000000 4.210224 6.286602 8.385823 8.469551 6.933748 10.213747 7.145683 4.876259 7.697830 6.592206 7.181846 2.157709 1.105529 4.623380 4.064087 3.444558 2.667598 2.186056 8.907210 2.786211 3.292127 3.689540 4.433881 4.736188 5.049780 8.502624 8.257589 7.022917 7.492191 5.773116 6.450418 0.000000 2.793189 6.319583 8.483838 8.549625 6.979016 10.395631 7.102615 4.905099 7.291049 6.701341 7.235345 2.164158 1.105084 4.155452 4.587861 2.780703 3.388311 2.180425 9.027726 2.750115 3.851366 3.005329 4.846549 4.203199 4.994628 8.088961 7.785658 6.437481 7.546017 5.752870 6.851258 1.779996 0.000000 2.886538 2.714496 4.732929 4.480530 3.476975 6.370354 3.428418 2.183990 3.080304 4.070851 3.369871 3.469475 4.758576 1.093575 3.440161 2.178380 3.908090 5.411417 5.027714 6.792223 7.946981 7.162225 9.215261 8.544814 9.483471 4.094044 3.142164 2.424338 4.885652 3.611776 4.711294 5.580208 4.870259 0.000000 5.725431 2.690417 4.286142 4.396778 3.737123 5.763622 3.590849 2.169272 4.876418 3.361089 3.427921 3.470322 4.738479 3.433057 1.094216 3.889301 2.184133 5.529710 4.625239 6.896566 7.379765 7.935836 8.735835 9.210151 9.570297 5.665137 5.363697 4.914499 4.394633 3.392571 2.761667 4.758889 5.527899 4.339546 0.000000 4.377102 6.429259 8.811581 8.170129 6.158408 10.219969 7.689770 5.098333 8.245538 7.604927 6.872509 2.795650 2.186790 4.801530 4.435715 3.743888 3.278909 1.106392 8.969268 2.171929 2.685191 3.441460 4.087569 4.619358 4.881046 9.232933 8.501739 7.685676 8.650017 6.981359 7.446445 2.517092 3.087055 5.661908 5.117659 0.000000 3.007741 6.411764 8.857020 8.200029 6.154825 10.350572 7.603152 5.078126 7.820553 7.659731 6.875362 2.768013 2.181848 4.304327 4.878963 3.100652 3.855201 1.106007 9.038047 2.168587 3.387295 2.742194 4.577903 4.120801 4.874390 8.808860 7.994522 7.110760 8.658117 6.928007 7.757703 3.087584 2.527043 4.914735 5.800458 1.782096 0.000000 4.983499 4.647835 6.589684 6.641714 5.352319 8.228198 5.587148 3.440749 6.534767 5.084173 5.462248 2.166930 2.735981 3.910901 2.170836 3.400948 1.096362 3.567899 7.017867 4.697694 5.025161 5.822641 6.324517 6.975245 7.195019 7.357408 7.084204 6.172420 6.074647 4.585831 4.658717 2.419011 3.676479 5.004437 2.513754 3.206197 4.213795 0.000000 6.514921 3.282472 4.711425 2.478648 1.016753 4.672897 4.549445 3.807171 5.095311 5.752631 2.049054 5.878991 7.187044 4.351060 4.460009 5.349084 5.446544 7.231965 3.869153 8.716503 9.471088 9.550699 10.865152 10.933124 11.536332 6.059303 4.575178 5.458266 6.623726 6.077747 5.774614 7.786772 7.861086 4.369990 4.547363 6.787553 6.818479 6.177730 0.000000 4.851087 2.612880 4.806573 3.265167 1.016099 5.563229 4.119601 2.471020 4.627396 5.053202 2.106933 4.151945 5.447628 2.788920 3.133291 3.620901 3.899702 5.551777 4.422974 7.054756 7.887674 7.855380 9.279377 9.250269 9.893658 5.706674 4.363878 4.653569 6.055072 5.076772 5.134481 6.105101 6.095459 3.032457 3.570703 5.213305 5.146979 4.734403 1.769198 0.000000 6.364501 8.622471 10.882782 10.413668 8.483029 12.341557 9.784894 7.275905 10.434917 9.451639 9.144123 4.753327 3.618271 7.073427 6.365368 5.914818 5.066584 2.765353 11.123451 2.177889 1.097488 3.434545 2.177888 3.918121 3.442398 11.357839 10.801425 9.844651 10.441105 8.778985 9.158461 3.267200 4.252167 7.980966 6.857250 2.455358 3.694609 4.528158 9.079942 7.581539 0.000000 3.794402 8.436714 10.765759 10.414108 8.509627 12.486600 9.387165 7.068001 9.370943 9.238847 9.088464 4.470038 3.309355 6.075591 6.916926 4.720304 5.750663 2.748983 11.127022 2.178623 3.433829 1.097571 3.918914 2.177751 3.443459 10.232844 9.646032 8.467659 10.104770 8.317992 9.457277 3.950465 2.783061 6.523740 7.884004 3.776766 2.568424 5.990730 9.224934 7.519327 4.341806 0.000000 9.808215 4.711044 2.551812 3.269781 5.562127 1.015571 4.002227 6.110675 4.659833 4.864851 4.372362 8.947532 10.448741 7.116196 6.731371 8.444872 8.133953 11.224033 2.078177 12.712901 13.436433 13.518411 14.821664 14.894795 15.507749 4.572123 4.541339 5.744084 4.775976 5.914520 4.879140 10.738796 10.941829 7.002286 6.268733 10.932270 11.081890 8.744458 5.661373 6.450628 12.995878 13.144484 0.000000 9.623193 4.607165 3.251287 2.460915 4.644897 1.015236 4.459753 5.989598 5.112866 5.618141 3.769564 8.814616 10.308972 6.958958 6.640839 8.286913 8.032594 10.851535 2.074222 12.366447 13.077404 13.213326 14.486998 14.608577 15.205988 5.351979 4.696643 6.132593 5.837343 6.562823 5.590686 10.684738 10.889754 6.825711 6.216437 10.465495 10.622481 8.664480 4.458862 5.634790 12.606785 12.854599 1.774706 0.000000 8.057916 11.001414 13.251894 12.871259 10.921292 14.801126 12.090937 9.613680 12.643802 11.657040 11.582842 6.903336 5.528835 9.267659 8.741804 7.987543 7.383475 4.737623 13.559623 3.453231 2.178643 3.917413 1.096067 3.438863 2.179290 13.526182 13.047408 11.954287 12.588507 10.889431 11.402067 5.127369 5.778777 10.110860 9.259088 4.780551 5.517237 6.828204 11.518069 9.989862 2.504867 5.014960 15.434410 15.091528 0.000000 6.228456 10.856473 13.156158 12.871725 10.941955 14.922619 11.771346 9.457314 11.780405 11.485401 11.538998 6.711336 5.331644 8.529801 9.151835 7.147396 7.869296 4.727807 13.562767 3.453202 3.916671 2.177155 3.438385 1.096035 2.179856 12.595715 12.107471 10.847557 12.311145 10.521346 11.644086 5.588236 4.800974 9.004052 10.044213 5.576219 4.834835 7.875767 11.632743 9.942611 5.014134 2.505118 15.560143 15.299516 4.346277 0.000000 8.012304 11.958626 14.254665 13.948410 11.974609 15.955071 12.954900 10.529164 13.230214 12.545278 12.616296 7.681721 6.191315 9.870393 9.910287 8.484956 8.531667 5.467241 14.637239 3.946725 3.444257 3.443984 2.181632 2.182559 1.095795 14.071911 13.617532 12.388961 13.414866 11.643802 12.492726 6.054322 5.996871 10.540471 10.623140 5.957525 5.950252 8.217138 12.623573 10.986290 4.348267 4.349073 16.587528 16.298637 2.513367 2.513688 0.000000 C19H22ClN5 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 0 333.68979999999976 AuxInfo=1/0/N:9,10,25,23,24,21,22,18,13,17,15,14,20,12,8,16,19,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:47ClNN2N2NNCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s7;s2s4s5;;s12;s8;s8;s1s12s14;s12s15;s13;s3s4s6;s18;s20;s20;s21;s22;s23s24;s9;s9;s9;s10;s10;s10;s13;s13;s14;s15;s18;s18;s17;s5;s5;s21;s22;s6;s6;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6017962 0.0720455 0.0700661 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= 19701 NPrTT= 99380 LenC2= 15501 LenP2D= 47527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.13D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 279 279 280 281 281 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1469.13514741107 -1468.62954169621 0.505605714854 -1469.09892659127 -0.469384895057 -1469.19622597655 -0.097299385283 -1469.57755465506 -0.381328678506 -1469.60517984200 -0.027625186937 -1469.62312099582 -0.017941153819 -1469.62672865383 -0.003607658012 -1469.62691406652 -0.000185412691 -1469.62695963331 -0.000045566790 -1469.62696852155 -0.000008888243 -1469.62699208957 -0.000023568016 -1469.62699934772 -0.000007258153 -1469.62699625611 0.000003091611 -1469.62700015392 -0.000003897810 -1469.62700025872 -0.000000104805 -1469.62700026051 -0.000000001786 -1469.62700026068 -0.000000000167 -1469.62700026068 -0.000000000003 -1469.62700026078 -0.000000000102 -1469.62700026 20 1.463205921447e+03 -7.816802076862e+03 2.695812626283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 402653184 MDV= 402464951 LenX= 402464951 LenY= 402373306 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= 402652408 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= 670000000 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= 1.96D-14 1.00D-09 XBig12= 7.12D+02 1.16D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.35D+02 1.80D+00. 141 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 4.83D-01 5.89D-02. 141 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.68D-04 7.85D-04. 99 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 3.12D-08 1.67D-05. 8 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 4.20D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.06D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 674 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.731 -19.423 215.143 -9.679 -10.100 173.132 631.182 -48.139 434.472 -24.550 -41.479 319.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7934.400S 2018-03-24T19:30:39.000+01:00 -100.71403 -14.02848 -14.01779 -13.98823 -13.96378 -13.94534 -10.00893 -9.98027 -9.97414 -9.96994 -9.96593 -9.94239 -9.93293 -9.92923 -9.92580 -9.91732 -9.91448 -9.90903 -9.90850 -9.90805 -9.90711 -9.90690 -9.90544 -9.87595 -9.87420 -9.19299 -7.01855 -7.00520 -7.00478 -0.92514 -0.86012 -0.83880 -0.81942 -0.78587 -0.78016 -0.77256 -0.76349 -0.73203 -0.69866 -0.68496 -0.67893 -0.67514 -0.65046 -0.61470 -0.60003 -0.57614 -0.57024 -0.55422 -0.54765 -0.54413 -0.52288 -0.51315 -0.49021 -0.48311 -0.46202 -0.46073 -0.45448 -0.43941 -0.43188 -0.41784 -0.41224 -0.40602 -0.40127 -0.39672 -0.39258 -0.38600 -0.38133 -0.37770 -0.37246 -0.36622 -0.34994 -0.34704 -0.33817 -0.33550 -0.33264 -0.32594 -0.31814 -0.31495 -0.31226 -0.30758 -0.30151 -0.29948 -0.29887 -0.29332 -0.27916 -0.24888 -0.24066 -0.23533 -0.22746 -0.21909 -0.21697 -0.19268 -0.17481 -0.16276 -0.06610 -0.06131 -0.03986 -0.03817 -0.02993 -0.01681 0.05835 0.06137 0.06604 0.08013 0.08696 0.08930 0.09027 0.09382 0.10461 0.10756 0.11196 0.11569 0.12335 0.12638 0.12834 0.12973 0.13256 0.13394 0.13858 0.14129 0.14808 0.15334 0.15662 0.15900 0.16253 0.17281 0.17842 0.18207 0.18833 0.18955 0.19956 0.20936 0.21061 0.21356 0.21499 0.22100 0.23197 0.23361 0.23601 0.24649 0.25592 0.25656 0.26259 0.26741 0.27257 0.27622 0.28345 0.28955 0.29397 0.30182 0.30378 0.30962 0.31721 0.32017 0.32240 0.32756 0.33117 0.33549 0.34309 0.34894 0.35147 0.35403 0.36348 0.36850 0.36977 0.37357 0.37765 0.38135 0.38575 0.39317 0.40049 0.40093 0.40683 0.40825 0.41390 0.41811 0.42210 0.42435 0.42770 0.43325 0.43715 0.44136 0.44811 0.45328 0.45859 0.47578 0.48312 0.49015 0.50032 0.50766 0.51561 0.51648 0.52744 0.53375 0.53488 0.53861 0.55817 0.56954 0.57356 0.57518 0.59858 0.60283 0.60937 0.61091 0.62667 0.62755 0.64477 0.65648 0.65831 0.66875 0.67968 0.69818 0.70399 0.71426 0.72028 0.73426 0.74493 0.74773 0.75917 0.76882 0.77540 0.79305 0.80848 0.82596 0.85621 0.87493 0.87856 0.90425 0.90960 0.91221 0.92300 0.93147 0.93261 0.94782 0.96037 0.96225 0.97495 0.97740 0.98650 0.99977 1.00564 1.02602 1.03109 1.03395 1.05757 1.07841 1.08445 1.10415 1.10614 1.11770 1.14617 1.15234 1.15733 1.16358 1.17161 1.17550 1.19210 1.22438 1.23485 1.26639 1.28092 1.30710 1.31589 1.32778 1.35091 1.38186 1.40143 1.42323 1.46427 1.49902 1.51415 1.52363 1.57293 5.87955 5.90559 5.92874 8.83948 22.28232 22.35117 22.42883 22.47393 22.52165 22.53447 22.55197 22.55525 22.57652 22.61744 22.64198 22.65293 22.65945 22.67171 22.67358 22.68535 22.69971 22.77273 22.77911 31.47026 31.48723 31.56834 31.59126 31.59351 217.74636 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 Cl N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062531 -0.312445 -0.094594 -0.174063 -0.634275 -0.614017 0.188176 0.344023 -0.685672 -0.703081 0.232755 0.625223 -0.591916 -0.331725 -0.375266 -0.342891 -0.406685 -0.574841 -0.024727 0.508058 -0.422319 -0.392190 -0.224968 -0.230502 -0.241957 0.237186 0.231616 0.212375 0.241707 0.206161 0.227081 0.232528 0.253403 0.283170 0.261404 0.218461 0.235778 0.243328 0.334936 0.340992 0.230314 0.237931 0.316167 0.320354 0.224294 0.224936 0.228309 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 Cl N N N N N C C C C C C C C C C C C C C C C C C C -0.062531 -0.312445 -0.094594 -0.174063 0.041653 0.022505 0.188176 0.344023 -0.004495 -0.028133 0.232755 0.625223 -0.105986 -0.048555 -0.113863 -0.342891 -0.163357 -0.120602 -0.024727 0.508058 -0.192005 -0.154259 -0.000674 -0.005566 -0.013648 0.00000 -9.69471778e-01 -7.36905409e-01 -2.40094210e-01 4.03730707e+02 -1.94233364e+01 2.15143397e+02 -9.67905727e+00 -1.01004041e+01 1.73131920e+02 -10.4496 -5.5511 -0.0009 -0.0008 -0.0006 3.1617 6.7443 17.9184 22.0814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6638 17.4977 22.0470 23.2927 35.5785 63.4286 73.4011 89.8961 95.8105 119.8967 149.0707 178.7487 200.7559 210.0326 235.3649 248.8132 261.8609 276.2269 281.7732 303.3276 317.2289 331.3602 347.3380 370.0772 373.9388 382.0620 391.9897 403.2997 416.0400 451.8226 457.0584 494.4359 497.9660 505.6169 518.1855 520.4697 530.0121 539.8349 572.6564 593.4442 617.5690 629.9447 666.8943 669.0043 702.4300 709.4369 724.3144 724.8182 759.7511 783.2656 799.4661 811.0455 833.7674 853.0254 854.3043 867.1461 891.9750 908.7433 918.6486 946.0424 953.4642 968.1440 976.1169 988.0206 989.5013 991.1278 992.7797 1000.0603 1025.1520 1026.9412 1050.1174 1076.1111 1105.1459 1119.1770 1123.0073 1129.3460 1159.1113 1172.1007 1186.4278 1189.9733 1204.9884 1217.3559 1243.0053 1253.6557 1269.6156 1274.8712 1284.5879 1322.2307 1328.1856 1348.2611 1365.4088 1382.4339 1384.6912 1388.0269 1402.5550 1440.5900 1446.4222 1450.4937 1460.9072 1470.2353 1471.1207 1476.4503 1479.3624 1483.8820 1484.1760 1531.6053 1546.4489 1569.3804 1593.2733 1601.4466 1609.3735 1613.9971 1617.4648 2981.1727 2992.6187 2997.1555 3005.0150 3044.9056 3071.5713 3081.6024 3092.9021 3100.6855 3109.2961 3113.3450 3114.9964 3131.2689 3131.3484 3143.3426 3162.0626 3164.9017 3171.1633 3553.9216 3567.7735 3708.5670 3730.0215 4.1757 5.1192 5.9768 4.8363 4.7844 4.0900 4.5374 4.7847 5.4738 4.4620 5.0455 5.2410 4.3930 5.2868 1.1583 3.4906 2.9540 1.0847 3.8496 2.5472 2.8491 2.6024 3.3816 3.7426 1.2256 1.2174 3.5203 2.8226 4.8848 3.2697 3.2701 2.2442 2.9128 2.2715 4.5399 1.5025 2.2032 1.9689 4.6574 4.6144 6.3588 4.3829 6.8919 7.2238 2.7911 2.2489 9.9702 5.0503 1.9409 1.2432 3.6905 4.1433 1.7880 2.7567 1.3045 2.4369 1.4624 1.5936 1.5210 1.9376 3.9130 1.4710 1.3913 1.6221 2.6546 2.0610 1.5348 2.9258 2.7014 2.2347 3.4750 1.5454 1.9452 2.0225 1.4130 2.0394 1.1340 1.0517 1.1143 3.4285 1.9275 2.4868 3.6240 1.6544 1.3677 1.9682 1.8585 1.3649 1.2697 3.8822 1.2338 7.9221 1.3233 3.7522 4.0965 2.1780 4.3548 1.0543 1.0827 1.1578 1.0976 1.0919 2.5209 1.5248 1.4510 2.5594 6.9685 1.7451 6.0542 3.9111 2.8669 6.0995 2.2963 1.0347 1.0590 1.0355 1.0599 1.1012 1.1046 1.1006 1.0997 1.1006 1.0993 1.0875 1.0871 1.0899 1.0898 1.0957 1.1014 1.0956 1.0933 1.0444 1.0437 1.1052 1.1058 0.0001 0.0009 0.0017 0.0015 0.0036 0.0097 0.0144 0.0228 0.0296 0.0378 0.0661 0.0987 0.1043 0.1374 0.0378 0.1273 0.1193 0.0488 0.1801 0.1381 0.1689 0.1684 0.2404 0.3020 0.1010 0.1047 0.3187 0.2705 0.4982 0.3933 0.4025 0.3232 0.4256 0.3421 0.7182 0.2398 0.3646 0.3381 0.8999 0.9575 1.4289 1.0247 1.8059 1.9049 0.8114 0.6669 3.0818 1.5632 0.6601 0.4494 1.3898 1.6058 0.7323 1.1819 0.5609 1.0796 0.6855 0.7754 0.7562 1.0217 2.0959 0.8123 0.7811 0.9329 1.5314 1.1929 0.8913 1.7241 1.6727 1.3885 2.2578 1.0544 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