Gaussian 09 GINC-KIMIK2035 CBGUSER 000035892 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 287.6363999999998 0 1 AuxInfo=1/0/N:19,11,12,13,21,18,20,10,9,7,16,8,17,15,14,6,1,5,4,3,2/E:(2,3,4)/CRV:5.3,6.3,7.3,11.3,13.3,14.3,15.3,20.1/rA:44ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s7;s4;s8s9;s6;s6;s6;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18185.inp" -scrdir="/scratch/" chk=000035892.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035892 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 18 18 19 19 19 20 20 21 17 8 14 14 6 7 9 14 15 38 11 12 13 8 22 23 10 24 10 25 26 27 28 29 30 31 32 33 34 35 36 37 16 17 18 19 20 21 39 40 41 42 21 43 44 1.7281 1.4208 1.3745 1.225 1.4549 1.4647 1.4617 1.3813 1.4135 1.0169 1.5324 1.5325 1.5332 1.5277 1.0961 1.0899 1.5267 1.097 1.5205 1.0927 1.0945 1.0973 1.0944 1.0955 1.0968 1.0967 1.0956 1.0967 1.0968 1.0924 1.0999 1.0925 1.3885 1.3883 1.395 1.4946 1.3949 1.3947 1.0868 1.0954 1.0949 1.0952 1.3948 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 6 6 7 14 14 15 4 4 4 11 11 12 4 4 4 8 8 22 2 2 2 7 7 10 4 4 4 10 10 25 8 8 8 9 9 27 6 6 6 29 29 30 6 6 6 32 32 33 6 6 6 35 35 36 2 2 3 5 5 16 15 15 18 1 1 15 16 16 21 16 16 16 40 40 41 17 17 21 18 18 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 14 7 9 9 15 38 38 11 12 13 12 13 13 8 22 23 22 23 23 7 10 24 10 24 24 10 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 5 5 16 17 17 18 19 19 15 20 20 21 39 39 40 41 42 41 42 42 21 43 43 20 44 44 116.4593 112.557 112.5695 105.5227 128.0089 116.9127 115.0777 108.5896 108.571 109.3793 110.066 110.1001 110.0979 104.1201 109.803 115.7596 109.3594 109.9247 107.7455 109.3949 110.3136 109.4036 105.4607 112.6011 109.6073 101.866 115.7272 113.0992 107.283 109.5723 108.8257 104.0955 109.5444 113.2585 109.3981 111.9747 108.4718 112.9817 110.4883 111.5707 106.283 108.2343 106.9671 112.9422 111.4824 110.5389 108.073 106.4392 107.0645 115.5205 107.9997 115.1212 103.8727 109.0093 104.0578 123.1291 109.1244 127.7464 118.938 120.115 120.947 119.5165 121.8069 118.6766 122.1256 118.3521 119.5223 120.006 120.9831 119.0108 111.845 110.4037 110.6362 107.4622 107.0399 109.3302 120.0048 120.9327 119.0626 120.0033 120.0035 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 15 15 38 38 14 14 38 38 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 12 4 4 4 22 22 22 23 23 23 2 2 2 7 7 7 24 24 24 4 4 4 25 25 25 26 26 26 5 5 17 17 5 5 16 16 15 15 19 19 15 15 15 18 18 18 1 1 15 15 16 16 39 39 17 17 43 43 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 8 8 8 14 14 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 10 24 3 5 11 12 13 11 12 13 8 22 23 8 22 23 10 25 26 10 25 26 2 3 2 3 16 17 16 17 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 10 24 2 10 24 2 10 24 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 18 19 18 19 1 20 1 20 21 39 21 39 40 41 42 40 41 42 21 43 21 43 20 44 20 44 18 44 18 44 62.7512 178.3256 -61.0265 0.0076 179.9701 179.1099 -61.2287 58.9337 60.0011 179.6625 -60.1751 -159.2473 83.7594 -38.4793 -36.1062 -153.0995 84.6618 167.7245 51.7336 -74.7745 44.5914 -71.3995 162.0924 -179.9909 -0.0305 0.3473 -179.6923 89.9912 -90.0083 -90.3418 89.6587 -69.4686 171.6116 52.7491 171.8081 52.8883 -65.9742 50.2587 -68.6611 172.4765 67.5269 -54.3849 -173.3457 -173.7384 64.3499 -54.611 -52.1878 -174.0995 66.9396 -66.4213 177.8266 62.0775 174.3318 58.5797 -57.1694 52.8015 -62.9507 -178.6997 131.6192 12.9836 -106.5064 -111.0799 130.2846 10.7946 7.0185 -111.617 128.893 -104.6103 138.4846 17.2511 13.4098 -103.4953 135.2712 134.8638 17.9587 -103.2748 -34.8454 82.1614 -157.5533 87.1543 -155.8389 -35.5537 -154.8572 -37.8503 82.4349 179.9982 0.003 -0.0023 -179.9975 -0.0052 179.9902 179.9952 -0.0093 0.0071 179.9519 -179.9975 -0.0527 174.8487 -65.5443 55.6182 -5.1466 114.4604 -124.3771 -179.9884 0.006 0.016 -179.9897 -0.0004 179.9808 -179.9463 0.035 -0.0112 -179.9924 179.9944 0.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 264 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13231 LenP2D= 41057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.69D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00121 0.00324 0.00342 0.00380 0.00519 0.00824 0.00900 0.01101 0.01575 0.01705 0.01893 0.01948 0.02088 0.02147 0.02156 0.02159 0.02163 0.02171 0.02204 0.02278 0.02623 0.03415 0.03579 0.04729 0.05090 0.05266 0.05302 0.05428 0.05492 0.05520 0.05577 0.05621 0.05647 0.05789 0.06075 0.06151 0.06235 0.06521 0.06688 0.06925 0.07206 0.07343 0.07551 0.07693 0.08057 0.08477 0.09528 0.10274 0.13121 0.14317 0.15139 0.15560 0.15722 0.15833 0.15953 0.15992 0.15995 0.16002 0.16009 0.16014 0.16022 0.16055 0.16064 0.16147 0.16193 0.16337 0.17202 0.18433 0.20569 0.20593 0.22086 0.22429 0.22957 0.24475 0.24552 0.24923 0.25470 0.25792 0.26586 0.27563 0.28294 0.28890 0.29500 0.29833 0.30177 0.30740 0.33160 0.33717 0.33893 0.33982 0.34015 0.34043 0.34053 0.34079 0.34102 0.34144 0.34180 0.34186 0.34227 0.34304 0.34343 0.34415 0.34458 0.34540 0.34578 0.34830 0.35116 0.35190 0.35234 0.35325 0.35876 0.36833 0.39054 0.42427 0.43247 0.43479 0.45103 0.45524 0.46485 0.46962 0.47815 0.49401 0.49783 0.54953 0.92352 RFO step: Lambda=-2.10769518D-08. 1 2 0.00078173 0.00000023 0.00000011 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.46664 2.83768 2.65635 2.37197 2.83215 2.82387 2.80939 2.62859 2.69177 1.93539 2.92961 2.93029 2.95186 2.92660 2.09097 2.10003 2.90374 2.08216 2.91424 2.11091 2.08558 2.08754 2.08239 2.08805 2.08839 2.08771 2.08761 2.08780 2.08851 2.08941 2.08911 2.08946 2.70136 2.68420 2.67928 2.86089 2.65130 2.66603 2.07047 2.08429 2.08717 2.08946 2.66970 2.06597 2.06866 2.01449 2.04577 2.06693 1.89293 2.19250 2.00303 2.04905 1.89266 1.88841 1.96835 1.89408 1.90582 1.91308 1.84219 1.93631 1.98402 1.93122 1.90255 1.86812 1.92872 1.84204 1.87702 1.82754 1.97169 2.01268 1.78680 1.98435 1.93725 1.91420 1.95569 1.88572 1.79425 1.90107 1.95554 1.91772 1.98581 1.90592 1.95073 1.92154 1.92215 1.87805 1.89371 1.89626 1.95122 1.92058 1.92310 1.89079 1.87942 1.89736 1.94882 1.92583 1.94125 1.87730 1.88692 1.88111 2.17833 1.87978 2.22507 2.13684 2.07648 2.06842 2.06368 2.12141 2.09755 2.07231 2.06367 2.14719 2.13038 2.06601 2.08654 1.92966 1.93680 1.93934 1.90222 1.89261 1.86124 2.06204 2.10029 2.12080 2.09349 2.10117 2.08842 1.37118 -2.94555 -0.78826 0.08031 -3.06240 -3.01493 -0.96373 1.15537 0.94538 2.99658 -1.16750 -2.63495 1.55563 -0.55073 -0.23710 -2.32972 1.84711 2.97447 0.91128 -1.21900 0.58700 -1.47618 2.67672 3.06895 -0.07380 0.23171 -2.91103 0.96735 -2.23290 -2.48577 0.59717 -1.16734 3.02964 0.93900 3.06828 0.98207 -1.10857 0.98372 -1.10248 3.09006 1.12934 -0.97257 -3.06457 -3.10356 1.07771 -1.01429 -1.02357 -3.12547 1.06571 -1.05047 -3.13734 1.05911 3.12734 1.04047 -1.04627 1.05458 -1.03229 -3.11903 1.76366 -0.21206 -2.41575 -2.42356 1.88390 -0.31979 -0.37368 -2.34940 1.73010 -1.47576 2.77377 0.66323 0.56063 -1.47302 2.69962 2.73858 0.70493 -1.40561 -0.70038 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0.00017 0.00034 0.00024 0.00020 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 -0.00006 -0.00016 -0.00014 -0.00015 -0.00008 -0.00006 -0.00007 -0.00007 -0.00005 -0.00007 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00004 0.00002 0.00004 0.00002 -0.00022 -0.00016 -0.00025 -0.00022 -0.00017 -0.00026 0.00003 0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00004 0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00011 0.00006 0.00004 0.00004 -0.00011 0.00005 0.00008 -0.00005 0.00007 -0.00004 0.00006 0.00005 -0.00008 -0.00008 -0.00003 0.00009 0.00012 -0.00018 0.00009 -0.00012 0.00017 -0.00004 0.00003 -0.00004 0.00001 -0.00007 0.00014 -0.00008 0.00011 -0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00005 0.00001 -0.00004 0.00005 -0.00008 0.00005 0.00003 -0.00001 -0.00016 0.00009 0.00000 0.00003 0.00002 0.00002 -0.00012 0.00002 0.00002 0.00004 0.00005 -0.00001 -0.00004 0.00009 -0.00004 -0.00005 0.00005 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00010 0.00000 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00041 0.00048 0.00057 -0.00025 -0.00031 -0.00012 -0.00005 -0.00013 -0.00031 -0.00023 -0.00032 -0.00043 -0.00051 -0.00067 -0.00027 -0.00035 -0.00050 0.00040 0.00025 0.00024 0.00022 0.00007 0.00005 -0.00018 -0.00025 -0.00029 -0.00036 0.00019 0.00026 0.00031 0.00038 -0.00032 -0.00040 -0.00037 -0.00041 -0.00048 -0.00046 -0.00037 -0.00044 -0.00042 -0.00030 -0.00029 -0.00037 -0.00029 -0.00028 -0.00036 -0.00024 -0.00024 -0.00032 -0.00025 -0.00024 -0.00026 -0.00020 -0.00019 -0.00021 -0.00025 -0.00024 -0.00026 0.00036 0.00020 0.00019 0.00034 0.00018 0.00017 0.00040 0.00024 0.00024 -0.00002 -0.00007 -0.00008 -0.00006 -0.00011 -0.00013 -0.00009 -0.00014 -0.00015 -0.00007 -0.00004 -0.00002 0.00010 0.00014 0.00015 0.00010 0.00013 0.00015 0.00004 -0.00007 -0.00003 -0.00014 -0.00002 -0.00004 0.00005 0.00003 0.00001 0.00001 0.00012 0.00012 -0.00025 -0.00022 -0.00030 -0.00037 -0.00034 -0.00041 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 3.46665 2.83772 2.65639 2.37199 2.83213 2.82386 2.80935 2.62856 2.69180 1.93538 2.92958 2.93029 2.95189 2.92666 2.09097 2.10005 2.90372 2.08214 2.91423 2.11093 2.08559 2.08756 2.08237 2.08807 2.08837 2.08772 2.08760 2.08779 2.08851 2.08938 2.08910 2.08946 2.70135 2.68421 2.67927 2.86088 2.65130 2.66602 2.07047 2.08428 2.08717 2.08945 2.66970 2.06597 2.06866 2.01438 2.04583 2.06696 1.89297 2.19239 2.00309 2.04913 1.89261 1.88848 1.96832 1.89414 1.90587 1.91300 1.84211 1.93628 1.98410 1.93134 1.90237 1.86821 1.92860 1.84221 1.87698 1.82757 1.97165 2.01269 1.78673 1.98448 1.93717 1.91430 1.95562 1.88570 1.79426 1.90108 1.95552 1.91775 1.98577 1.90593 1.95068 1.92159 1.92208 1.87811 1.89373 1.89625 1.95106 1.92066 1.92310 1.89082 1.87944 1.89739 1.94870 1.92585 1.94127 1.87734 1.88697 1.88110 2.17829 1.87987 2.22503 2.13679 2.07653 2.06843 2.06368 2.12139 2.09758 2.07231 2.06368 2.14719 2.13038 2.06601 2.08655 1.92968 1.93670 1.93934 1.90229 1.89264 1.86123 2.06203 2.10029 2.12081 2.09350 2.10117 2.08841 1.37159 -2.94507 -0.78769 0.08006 -3.06271 -3.01505 -0.96378 1.15524 0.94507 2.99635 -1.16782 -2.63538 1.55511 -0.55140 -0.23737 -2.33006 1.84662 2.97486 0.91153 -1.21876 0.58722 -1.47612 2.67678 3.06877 -0.07405 0.23142 -2.91140 0.96754 -2.23264 -2.48546 0.59755 -1.16767 3.02925 0.93863 3.06787 0.98159 -1.10902 0.98335 -1.10293 3.08964 1.12904 -0.97286 -3.06494 -3.10385 1.07743 -1.01465 -1.02381 -3.12571 1.06539 -1.05072 -3.13758 1.05885 3.12714 1.04028 -1.04648 1.05433 -1.03253 -3.11929 1.76401 -0.21186 -2.41556 -2.42323 1.88408 -0.31961 -0.37328 -2.34915 1.73034 -1.47578 2.77370 0.66316 0.56056 -1.47314 2.69950 2.73849 0.70479 -1.40576 -0.70045 1.32131 -2.81889 1.41199 -2.84944 -0.70646 -2.77707 -0.75531 1.38767 3.13409 0.02764 0.05083 -3.05562 0.01949 -3.11660 3.10481 -0.03128 -0.03309 3.13255 3.07385 -0.04369 2.83450 -1.33575 0.73196 -0.27128 1.84166 -2.37382 3.13848 0.00838 -0.00858 -3.13869 -0.00693 -3.13235 3.11034 -0.01508 0.02774 -3.12991 -3.12549 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.003394 0.000782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.140166e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 18 18 19 19 19 20 20 21 17 8 14 14 6 7 9 14 15 38 11 12 13 8 22 23 10 24 10 25 26 27 28 29 30 31 32 33 34 35 36 37 16 17 18 19 20 21 39 40 41 42 21 43 44 1.8345 1.5016 1.4057 1.2552 1.4987 1.4943 1.4867 1.391 1.4244 1.0242 1.5503 1.5506 1.5621 1.5487 1.1065 1.1113 1.5366 1.1018 1.5421 1.117 1.1036 1.1047 1.102 1.1049 1.1051 1.1048 1.1047 1.1048 1.1052 1.1057 1.1055 1.1057 1.4295 1.4204 1.4178 1.5139 1.403 1.4108 1.0956 1.103 1.1045 1.1057 1.4127 1.0933 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 7 14 14 15 4 4 4 11 11 12 4 4 4 8 8 22 2 2 2 7 7 10 4 4 4 10 10 25 8 8 8 9 9 27 6 6 6 29 29 30 6 6 6 32 32 33 6 6 6 35 35 36 2 2 3 5 5 16 15 15 18 1 1 15 16 16 21 16 16 16 40 40 41 17 17 21 18 18 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 14 7 9 9 15 38 38 11 12 13 12 13 13 8 22 23 22 23 23 7 10 24 10 24 24 10 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 5 5 16 17 17 18 19 19 15 20 20 21 39 39 40 41 42 41 42 42 21 43 43 20 44 44 115.4217 117.2138 118.4262 108.4568 125.6209 114.7653 117.4017 108.4414 108.1979 112.7784 108.523 109.1952 109.6113 105.55 110.9424 113.6758 110.6507 109.0082 107.0355 110.5073 105.541 107.5452 104.7103 112.9695 115.3178 102.3763 113.6946 110.9962 109.6753 112.0529 108.044 102.8031 108.9232 112.044 109.8772 113.7787 109.2011 111.7685 110.0962 110.1313 107.6045 108.5014 108.6475 111.7968 110.0409 110.1855 108.3341 107.6827 108.711 111.659 110.3417 111.2256 107.5616 108.1127 107.7796 124.8091 107.7036 127.4873 122.4319 118.9734 118.5119 118.24 121.548 120.181 118.7344 118.2398 123.0251 122.062 118.3737 119.5501 110.5614 110.9705 111.1159 108.9893 108.4388 106.6413 118.1461 120.3377 121.5129 119.9479 120.3883 119.6574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 15 15 38 38 14 14 38 38 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 12 4 4 4 22 22 22 23 23 23 2 2 2 7 7 7 24 24 24 4 4 4 25 25 25 26 26 26 5 5 17 17 5 5 16 16 15 15 19 19 15 15 15 18 18 18 1 1 15 15 16 16 39 39 17 17 43 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 8 8 8 14 14 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 10 24 3 5 11 12 13 11 12 13 8 22 23 8 22 23 10 25 26 10 25 26 2 3 2 3 16 17 16 17 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 10 24 2 10 24 2 10 24 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 18 19 18 19 1 20 1 20 21 39 21 39 40 41 42 40 41 42 21 43 21 43 20 44 20 44 18 44 18 78.5627 -168.7676 -45.1638 4.6013 -175.4626 -172.7428 -55.2178 66.1977 54.1666 171.6916 -66.8929 -150.9713 89.1308 -31.5545 -13.5849 -133.4829 105.8319 170.4244 52.2125 -69.8434 33.6328 -84.5791 153.365 175.8378 -4.2284 13.2762 -166.7899 55.4251 -127.9357 -142.4239 34.2154 -66.8837 173.5858 53.8008 175.7992 56.2687 -63.5163 56.3629 -63.1676 177.0474 64.7062 -55.7242 -175.587 -177.8212 61.7484 -58.1143 -58.646 -179.0764 61.0608 -60.1872 -179.7563 60.6823 179.1835 59.6144 -59.947 60.4231 -59.146 -178.7074 101.0501 -12.1502 -138.4123 -138.86 107.9397 -18.3224 -21.4103 -134.6106 99.1273 -84.5551 158.9254 38.0004 32.1216 -84.398 154.677 156.9092 40.3897 -80.5353 -40.1287 75.7075 -161.5093 80.8952 -163.2687 -40.4855 -159.1201 -43.2839 79.4992 179.5679 1.5878 2.9138 -175.0663 1.1175 -178.5663 177.8896 -1.7942 -1.8969 179.4815 176.1118 -2.5098 162.419 -76.52 41.9556 -15.5224 105.5386 -135.9858 179.8237 0.481 -0.491 -179.8337 -0.3972 -179.4707 178.2086 -0.8648 1.5893 -179.3305 -179.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.6363999999998 AuxInfo=1/0/N:19,11,12,13,21,18,20,10,9,7,16,8,17,15,14,6,1,5,4,3,2/E:(2,3,4)/CRV:5.3,6.3,7.3,11.3,13.3,14.3,15.3,20.1/rA:44ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s7;s4;s8s9;s6;s6;s6;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.451409 0.000000 4.009490 2.286944 0.000000 6.335229 3.449201 4.281709 0.000000 3.026040 2.245277 2.341010 5.400057 0.000000 6.468002 4.530930 5.113333 1.454868 6.201167 0.000000 5.219949 2.407078 2.824400 1.464692 4.134106 2.428338 0.000000 5.487279 1.420824 2.688312 2.360246 3.562779 3.668914 1.527651 0.000000 6.549992 3.264172 4.816683 1.461737 5.358616 2.426054 2.329795 2.402784 0.000000 6.515174 2.419853 4.195438 2.315717 4.652858 3.656148 2.430644 1.526710 1.520480 0.000000 7.851436 5.707102 6.548809 2.426160 7.537726 1.532381 3.760870 4.746608 2.871072 4.282614 0.000000 6.713155 5.240277 5.155584 2.425939 6.671858 1.532457 2.884841 4.344365 3.758111 4.717591 2.511581 0.000000 5.466489 4.432025 5.119403 2.438767 5.730614 1.533180 2.877566 4.033678 2.888881 4.112062 2.512696 2.512725 0.000000 3.645063 1.374470 1.224978 4.249226 1.381327 5.154545 2.901922 2.376587 4.412953 3.695446 6.513762 5.537467 4.958757 0.000000 2.732251 3.622225 3.005147 6.609855 1.413520 7.290825 5.266652 4.861057 6.698688 6.041119 8.698913 7.580975 6.732749 2.512126 0.000000 4.021638 4.453917 3.686999 7.603612 2.413560 8.415069 6.227764 5.630517 7.681785 6.821122 9.816522 8.651092 7.990487 3.358651 1.388494 0.000000 1.728124 4.473728 3.700591 7.033584 2.427844 7.457335 5.729121 5.650980 7.225513 6.828249 8.895112 7.650607 6.693752 3.375277 1.388252 2.416124 0.000000 4.517446 5.799709 4.787929 8.833464 3.690977 9.551879 7.426591 6.951379 8.990146 8.185712 10.995404 9.672207 9.061590 4.631596 2.404676 1.394989 2.789769 0.000000 5.249408 4.364718 3.891805 7.639041 2.860358 8.658374 6.325306 5.425647 7.608655 6.507794 9.975599 8.970978 8.437789 3.520523 2.519750 1.494566 3.795798 2.486094 0.000000 2.687351 5.814867 4.798250 8.347799 3.700292 8.719917 7.013638 6.967863 8.603522 8.191579 10.181262 8.788721 7.941792 4.643568 2.404501 2.789751 1.394946 2.415780 4.284054 0.000000 3.991491 6.373605 5.257182 9.163177 4.189993 9.687564 7.768906 7.532867 9.398199 8.791518 11.159940 9.733996 9.040117 5.156721 2.776523 2.415982 2.416044 1.394663 3.773506 1.394794 0.000000 5.587142 3.073316 2.690464 2.105815 4.537729 2.880834 1.096065 2.155269 3.255477 3.237741 4.213280 2.759046 3.561785 3.208085 5.502891 6.346159 5.957349 7.462753 6.430181 7.134941 7.810771 0.000000 4.227433 2.396097 2.646834 2.172722 3.646256 2.633643 1.089890 2.157863 2.848980 3.105465 4.094715 3.062317 2.485199 2.615951 4.675116 5.791376 4.930158 6.918834 6.130893 6.215827 7.100533 1.765620 0.000000 6.118598 2.063448 2.677267 3.030025 3.914016 4.390108 2.196648 1.097014 3.244005 2.158316 5.422681 4.824797 4.965584 2.664609 5.098259 5.633745 6.028330 6.933418 5.220050 7.257523 7.650917 2.320684 2.960441 0.000000 5.985085 3.238109 4.955785 2.171967 5.083497 2.712589 2.737575 2.835956 1.092727 2.119701 3.211180 4.146029 2.554233 4.366800 6.397859 7.483138 6.806233 8.762069 7.547829 8.191570 9.073282 3.794722 2.845035 3.849431 0.000000 7.603097 4.266458 5.854516 2.142431 6.399998 2.847493 3.304829 3.335229 1.094522 2.150543 2.687172 4.206974 3.494103 5.465648 7.759520 8.712328 8.305629 10.038446 8.560498 9.687558 10.475693 4.106521 3.894905 4.018888 1.778739 0.000000 7.501620 3.256747 4.772389 2.736827 5.475815 4.125882 3.040186 2.157755 2.150422 1.097339 4.539975 5.057177 4.880552 4.437055 6.836392 7.484230 7.710160 8.851738 7.005031 9.043459 9.551744 3.585868 3.918979 2.284840 3.002153 2.349223 0.000000 6.550894 2.498080 4.627614 3.276527 4.542331 4.492682 3.298638 2.201874 2.180606 1.094441 5.042751 5.667275 4.680253 3.867855 5.954302 6.693569 6.799548 8.077712 6.318296 8.165693 8.728371 4.178367 3.746529 2.823316 2.340755 2.663222 1.778477 0.000000 7.981969 5.727029 6.914832 2.796137 7.595418 2.204334 4.149054 4.883289 2.654155 4.138324 1.095473 3.484608 2.723705 6.686824 8.821181 9.954877 9.049878 11.175267 10.078770 10.377282 11.365694 4.811237 4.429563 5.658762 2.789428 2.242065 4.455126 4.701431 0.000000 8.259551 6.603982 7.280595 3.380067 8.291466 2.174300 4.584416 5.712488 3.911077 5.346058 1.096758 2.703058 2.832142 7.306324 9.373878 10.544358 9.433386 11.662381 10.810639 10.668513 11.718643 4.943231 4.768342 6.397189 4.105466 3.741509 5.632649 6.085394 1.754046 0.000000 8.615702 6.051960 6.838382 2.645016 8.020847 2.187837 4.042412 4.904039 3.155490 4.366976 1.096692 2.824012 3.476857 6.891205 9.214677 10.240800 9.525798 11.449486 10.269925 10.814667 11.710261 4.327111 4.614381 5.393143 3.785757 2.767053 4.353749 5.215404 1.776130 1.762845 0.000000 5.917909 4.876152 4.400600 2.779674 6.018522 2.204054 2.647212 4.161912 4.140836 4.871556 3.486232 1.095649 2.737140 4.914772 6.792086 7.847430 6.793941 8.790866 8.263630 7.864756 8.798563 2.329119 2.598797 4.598361 4.434834 4.805682 5.311713 5.789481 4.359100 3.706354 3.854390 0.000000 7.530472 5.601546 5.435656 2.655524 7.173317 2.186773 3.197613 4.506823 4.040657 4.838197 2.809318 1.096653 3.477574 5.928296 8.109294 9.068248 8.306903 10.112097 9.247928 9.435296 10.278569 2.826204 3.674385 4.767686 4.666022 4.349224 4.941035 5.876763 3.848346 3.087028 2.680077 1.774430 0.000000 7.197462 6.207992 6.087129 3.382003 7.522091 2.175033 3.915325 5.389385 4.583062 5.690199 2.717119 1.096794 2.818350 6.466040 8.361866 9.486935 8.286703 10.445952 9.907393 9.369396 10.392736 3.818537 3.933462 5.913643 4.845359 4.920784 6.049802 6.594819 3.706833 2.445506 3.129851 1.756007 1.763951 0.000000 4.446928 4.008417 4.383773 2.820633 4.960660 2.233158 2.673991 3.860047 3.384682 4.303501 3.502709 2.780359 1.092359 4.268423 5.835133 7.120323 5.695266 8.120927 7.692468 6.905630 8.027661 3.281261 1.916863 4.773738 3.000457 4.206096 5.163616 4.834808 3.783661 3.813539 4.376662 2.552770 3.786651 3.164980 0.000000 5.963463 5.497423 6.026840 3.375987 6.642439 2.145408 3.885038 5.118016 3.869196 5.175623 2.711861 2.748566 1.099948 5.933166 7.541637 8.838652 7.342452 9.832463 9.387526 8.512872 9.687643 4.429172 3.449791 6.020794 3.514101 4.307619 5.897958 5.733378 2.975272 2.582769 3.751426 3.055995 3.774212 2.603983 1.726067 0.000000 5.579553 4.368584 5.496412 2.782028 5.712132 2.228533 3.309735 4.119221 2.641858 3.902842 2.806135 3.502043 1.092492 5.093122 6.797644 8.064828 6.813313 9.185791 8.462245 8.109265 9.205280 4.200428 2.937521 5.150054 1.959165 3.160913 4.753203 4.246260 2.568349 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6.938224 7.809889 7.280967 8.795409 8.024827 8.350868 9.045069 2.555328 2.457002 4.773489 4.605944 4.820502 5.177279 5.913149 4.379153 3.744341 3.809349 0.000000 8.183393 5.654004 6.210776 2.680845 7.303680 2.190726 3.217063 4.633625 4.059004 4.834822 2.767420 1.104815 3.509466 6.274769 8.311678 9.167986 8.775162 10.267944 9.192271 9.934850 10.621638 2.919013 3.569627 5.157410 4.738147 4.267759 4.783702 5.906744 3.804172 3.075517 2.575941 1.791329 0.000000 7.618695 6.150392 6.729038 3.436320 7.429432 2.192861 4.017257 5.507561 4.718824 5.793952 2.739370 1.105192 2.792377 6.658146 8.300226 9.312875 8.471143 10.283060 9.623231 9.546584 10.396861 4.042421 3.913367 6.206420 5.030636 4.985515 6.024236 6.769740 3.747833 2.478254 3.123288 1.784251 1.795959 0.000000 4.504761 3.806925 4.643676 2.838662 4.570237 2.222034 2.899877 3.933949 3.588823 4.511443 3.515387 2.812630 1.105670 4.178679 5.417120 6.614687 5.470927 7.587406 7.155698 6.635502 7.607479 3.648187 2.186874 4.828795 3.276214 4.372751 5.273756 5.175739 3.803870 3.812035 4.375429 2.612575 3.823609 3.169164 0.000000 5.729339 5.338569 6.399087 3.497477 6.234766 2.205169 4.164696 5.297172 4.190936 5.488547 2.777593 2.782124 1.105512 5.901449 7.085931 8.340619 6.982611 9.271232 8.918146 8.089512 9.172045 4.800638 3.744273 6.259800 3.892832 4.591685 6.131999 6.171448 3.093115 2.585283 3.805987 3.125587 3.802110 2.573984 1.783898 0.000000 4.979405 4.080736 5.661279 2.835827 5.136502 2.216574 3.572216 4.249064 2.927713 4.216345 2.793855 3.517187 1.105697 4.894162 6.188295 7.486431 6.233231 8.552182 7.967274 7.492807 8.567157 4.507232 3.313007 5.319647 2.301365 3.426059 5.032946 4.691979 2.569475 3.175072 3.797484 3.825775 4.372508 3.803516 1.790311 1.786402 0.000000 2.652271 2.298935 3.215101 5.111029 1.024163 5.731134 4.437230 3.786923 4.758438 4.518699 6.857086 6.643280 4.992668 2.043847 2.102543 3.333135 2.679254 4.498819 3.882083 4.055203 4.796453 5.338201 3.939244 4.290218 4.092776 5.750793 5.552263 4.310236 6.619851 7.555844 7.513148 6.228466 7.330841 7.348433 4.351765 5.866060 4.594909 0.000000 5.709002 6.596288 5.048985 9.485599 4.658577 10.144995 8.207732 7.627540 9.583409 8.885121 11.571835 10.423461 9.525500 5.275893 3.432324 2.164963 3.874664 1.095646 2.721940 3.434497 2.171511 8.521618 7.563348 7.341063 9.242354 10.659371 9.595159 8.768770 11.635092 12.198971 12.104794 9.559431 11.003497 11.116486 8.533132 10.246255 9.537890 5.442904 0.000000 6.236749 5.422740 4.004764 8.472948 4.043070 9.429343 7.183948 6.276108 8.409093 7.415583 10.776436 9.811704 9.109720 4.274856 3.459399 2.163642 4.592583 2.638729 1.102957 4.852954 4.036071 7.447414 6.833549 5.784310 8.232010 9.423833 7.984188 7.202045 10.798547 11.567033 11.143887 9.047621 10.212302 10.675620 8.242877 10.008817 9.066856 4.894161 2.373480 0.000000 5.725606 4.128797 2.321763 6.903385 3.188823 7.861751 5.536680 4.767456 7.021345 6.063561 9.249616 8.132295 7.680633 2.915408 3.003711 2.169947 4.316214 3.180843 1.104484 4.925055 4.449067 5.707904 5.208404 4.228710 6.975962 8.058486 6.583684 6.061773 9.380145 10.034848 9.566313 7.349248 8.484651 9.021253 6.815422 8.593718 7.768820 4.172136 3.323781 1.796993 0.000000 5.421935 3.870927 3.094607 7.074322 2.768194 8.111106 5.924137 4.830496 6.821349 5.811404 9.354359 8.695118 7.831349 2.962964 2.784894 2.172691 4.133403 3.357841 1.105695 4.874375 4.552713 6.351407 5.693322 4.468789 6.609454 7.800091 6.449629 5.494783 9.275350 10.202559 9.717910 8.070887 9.091430 9.599057 7.085540 8.800691 7.666990 3.498706 3.635326 1.791796 1.772544 0.000000 2.902234 6.728686 6.130744 8.981441 4.621688 9.063665 8.140425 8.022768 9.088708 9.078203 10.332412 9.501835 7.876865 5.748308 3.464868 3.961849 2.170976 3.445179 5.473287 1.093262 2.192179 8.786742 7.189524 8.329167 8.376807 10.101836 10.063385 9.035681 10.281054 10.660194 11.182437 8.790393 10.413000 9.846996 6.949310 8.244530 7.762126 4.760027 4.350395 5.924924 6.003943 5.940878 0.000000 4.960906 7.552822 6.323275 10.174722 5.361771 10.511140 9.060169 8.748610 10.324762 9.968549 11.905467 10.801237 9.566974 6.304451 3.938761 3.462323 3.410799 2.179719 4.720226 2.173626 1.094689 9.511321 8.200219 8.738373 9.784873 11.398159 10.830264 9.893836 11.938498 12.353775 12.618679 9.951771 11.571949 11.289934 8.553794 10.075170 9.552361 5.872966 2.504967 4.713807 5.309956 5.477707 2.525919 0.000000 0.5062062 0.1374035 0.1198402 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= 252 252 252 252 252 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13256 LenP2D= 40945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.12D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1341.72360398059 -1341.72633196404 -0.002727983453 -1342.08350783355 -0.357175869513 -1341.92937193898 0.154135894571 -1342.21536767768 -0.285995738692 -1342.23977937340 -0.024411695727 -1342.24155966960 -0.001780296196 -1342.24172161085 -0.000161941253 -1342.24173576279 -0.000014151934 -1342.24180299058 -0.000067227798 -1342.24180331243 -0.000000321846 -1342.24180363592 -0.000000323490 -1342.24180392009 -0.000000284166 -1342.24180395607 -0.000000035985 -1342.24180395780 -0.000000001726 -1342.24180395815 -0.000000000355 -1342.24180395812 0.000000000029 -1342.24180395821 -0.000000000089 -1342.24180396 18 1.338168082496e+03 -6.892815069180e+03 2.340663849225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.84308895e-01 -4.09310711e-01 -8.85019536e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030293279 0.022032340 -0.012571919 0.018798485 -0.009089693 -0.038948478 0.005357794 0.010743474 0.045560439 -0.000960742 -0.005932705 -0.004305928 -0.008576356 -0.007253345 -0.017319606 -0.005217705 0.009623810 0.001557496 -0.004292758 -0.018919301 0.028848287 -0.014863690 -0.009373970 0.014905511 -0.002287810 -0.025304118 -0.003932789 -0.000967505 -0.010561011 -0.005129580 -0.008650619 0.006128776 0.000545442 -0.004706291 0.007630084 0.004897909 -0.011410409 0.033391918 -0.006424514 0.014583625 -0.001295087 -0.023302868 -0.021195107 -0.002922784 0.005367630 0.018299776 -0.016567733 0.007952736 0.027300671 -0.001380562 0.009180496 0.011082691 0.002080410 0.002541477 -0.002040099 -0.005967170 -0.000545402 0.007244830 0.014130369 -0.000195291 0.007027985 0.002945363 0.002101418 0.001487487 0.004217899 0.003470003 0.005070413 0.008014254 -0.006784586 0.004129186 0.000106991 0.005909751 0.001827240 0.011000724 -0.008894731 -0.006472321 0.002640738 -0.000545969 -0.000329094 -0.003555956 0.002120588 0.004822497 -0.003124089 -0.003140225 0.001105546 -0.002520773 -0.005385651 -0.001974152 0.006074413 0.000848791 0.000190096 -0.004884147 0.003755455 0.005850673 -0.000391143 0.000497426 -0.001649846 -0.005537543 0.001948504 -0.003314122 0.005483137 -0.001035560 0.006768870 -0.002921606 0.003144298 -0.003434444 0.006201954 -0.000101236 0.000709736 -0.006594093 -0.004542985 -0.007309745 -0.002858636 -0.004012751 0.002474307 -0.005364976 0.001510671 0.004820902 -0.000380338 0.001704461 -0.006655957 -0.003717127 0.002128580 -0.005607353 -0.004903314 -0.003392498 -0.001754661 0.005457117 -0.001243678 0.005011252 0.003417450 0.001258877 0.045560439 0.010625147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1342.27988602816 -1342.27989470577 -0.000008677604 -1342.27989465955 0.000000046216 -1342.27989472985 -0.000000070295 -1342.27989473253 -0.000000002687 -1342.27989473351 -0.000000000977 -1342.27989473363 -0.000000000119 -1342.27989473364 -0.000000000010 -1342.27989473 8 1.336551017272e+03 -6.832432668340e+03 2.311368820509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -100.713630 -18.799508 -18.751836 -14.045807 -13.976261 -10.051115 -9.973640 -9.968401 -9.961283 -9.933617 -9.932028 -9.923273 -9.919328 -9.915491 -9.914131 -9.913138 -9.899253 -9.888945 -9.876118 -9.875143 -9.874832 -9.192566 -7.018142 -7.004729 -7.004352 -1.010075 -0.929942 -0.877967 -0.838286 -0.806714 -0.769685 -0.736566 -0.708044 -0.685925 -0.668738 -0.657849 -0.631034 -0.610389 -0.609374 -0.589261 -0.553781 -0.547950 -0.533115 -0.515469 -0.496289 -0.483392 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0.33175 0.82820 0.89044 0.86450 -0.00174 -0.18263 0.10721 1.17443 0.81392 0.76084 0.38689 0.88363 0.89171 0.79336 -0.10498 -0.08874 0.11909 1.17449 0.81384 0.74306 0.71497 0.85124 0.85890 0.82537 0.07967 0.04078 0.20237 1.17439 0.81407 0.75351 0.54134 0.90236 0.90496 0.80617 0.13019 0.13721 0.23494 1.17417 0.81429 0.72163 0.74204 0.94491 0.85793 0.93781 0.23790 0.14831 0.24167 1.17437 0.81411 0.75305 0.52380 0.87792 0.92761 0.81602 0.00975 0.16342 0.18633 1.17441 0.81416 0.75571 0.52377 0.91307 0.89844 0.79565 0.14517 0.02845 0.17872 0.51559 0.25808 0.51306 0.27013 0.51525 0.21585 0.51320 0.29747 0.51835 0.25077 0.51100 0.26816 0.51062 0.25362 0.51347 0.26671 0.51084 0.28134 0.50954 0.26306 0.51375 0.26095 0.50951 0.26464 0.51065 0.28295 0.51190 0.27438 0.50982 0.27752 0.51163 0.27637 0.48402 0.18537 0.51551 0.24772 0.51186 0.26908 0.50111 0.20935 0.50743 0.26455 0.51122 0.23122 0.51473 0.25098 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 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.065167 -0.310988 -0.257095 -0.137286 -0.469111 0.323822 -0.376191 -0.064451 -0.366608 -0.492183 -0.733832 -0.718488 -0.703377 0.245924 0.417929 0.369846 -0.304692 -0.399137 -0.820660 -0.246384 -0.227552 0.226326 0.216805 0.268899 0.189335 0.230882 0.220836 0.235762 0.219818 0.207817 0.227401 0.225296 0.225852 0.206409 0.213718 0.212664 0.211992 0.330616 0.236765 0.219066 0.289540 0.228026 0.257567 0.234290 0.00000 2.64678580e-01 -1.75545294e-01 -4.55319506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6727 -0.4462 -1.1573 1.4110 -117.4339 -128.7203 -137.1292 0.5862 2.9409 1.5831 10.3272 -0.9591 -9.3681 0.5862 2.9409 1.5831 119.6766 -50.4779 50.8569 9.9356 5.8071 34.2045 -7.7817 -17.6308 21.5628 -6.3906 -8955.8599 -1992.6578 -900.2745 -15.7986 296.9547 -55.7342 174.9568 125.8675 187.4846 -1766.2192 -1769.2388 -501.4283 41.0043 36.4837 -33.8839 0 -1342.2798947 6.447E-9 1.084E-5 7.6780448,-0.7130838,-6.9649611,0.4358173,2.1864984,1.1769728 C01 [X(C16H23Cl1N2O2)] 0.2646786 -0.1755453 -0.4553195 @ -0.000000411 0.000004358 0.000005369 -0.000030032 0.000008919 0.000008976 0.000001367 -0.000015201 0.000006667 0.000009731 -0.000023828 -0.000018467 -0.000004554 -0.000007245 0.000004126 -0.000016923 -0.000013829 0.000013368 -0.000021300 0.000012661 0.000013820 0.000019535 -0.000013971 -0.000053927 0.000026542 0.000023747 -0.000001715 -0.000019294 -0.000000537 0.000024476 -0.000000807 0.000013762 -0.000001266 -0.000005051 0.000001537 0.000016155 0.000023893 0.000023349 0.000004962 0.000024781 0.000021547 -0.000021432 0.000002350 -0.000007966 0.000008050 -0.000001143 -0.000002383 -0.000004043 0.000006742 0.000010925 0.000004753 0.000000706 0.000006239 0.000000784 0.000003685 -0.000010741 0.000003798 0.000000141 -0.000000406 0.000003625 -0.000001816 -0.000009561 0.000005918 -0.000005391 0.000000732 0.000000123 0.000015835 -0.000005364 -0.000001840 -0.000002227 0.000003176 -0.000003022 -0.000006179 0.000005211 -0.000014036 -0.000004684 0.000000311 0.000001896 -0.000001675 -0.000006303 -0.000006750 -0.000001342 0.000011626 -0.000004268 0.000008705 0.000002842 -0.000000639 -0.000001198 -0.000004738 0.000005808 0.000004251 -0.000000452 0.000004953 0.000001368 -0.000005952 -0.000011102 0.000001004 0.000000573 0.000002643 0.000001008 -0.000002582 0.000002706 -0.000011843 -0.000010019 0.000006479 0.000000227 -0.000005090 0.000004540 -0.000002404 0.000004948 0.000002291 -0.000001461 -0.000006330 0.000001254 -0.000000829 -0.000005542 -0.000001483 -0.000001096 -0.000001700 -0.000008772 -0.000005087 0.000003632 -0.000009650 -0.000004711 0.000001508 -0.000005515 -0.000000573 0.000000628 0.000006780 0.000000160 -0.000002489 0.000003608 287.6363999999998 AuxInfo=1/0/N:19,11,12,13,21,18,20,10,9,7,16,8,17,15,14,6,1,5,4,3,2/E:(2,3,4)/CRV:5.3,6.3,7.3,11.3,13.3,14.3,15.3,20.1/rA:44ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s7;s4;s8s9;s6;s6;s6;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000035892 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H23ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.6363999999998 0 1 AuxInfo=1/0/N:19,11,12,13,21,18,20,10,9,7,16,8,17,15,14,6,1,5,4,3,2/E:(2,3,4)/CRV:5.3,6.3,7.3,11.3,13.3,14.3,15.3,20.1/rA:44ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s7;s4;s8s9;s6;s6;s6;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19702.inp" -scrdir="/scratch/" chk=000035892-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035892 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000274 0.000066 0.084308 0.025750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440139e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1842.2329140488 264 608 264 83 83 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 44 44 44 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 0 287.6363999999998 AuxInfo=1/0/N:19,11,12,13,21,18,20,10,9,7,16,8,17,15,14,6,1,5,4,3,2/E:(2,3,4)/CRV:5.3,6.3,7.3,11.3,13.3,14.3,15.3,20.1/rA:44ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s7;s4;s8s9;s6;s6;s6;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.580778 0.000000 4.893839 2.359206 0.000000 6.491925 3.309720 4.655977 0.000000 3.014326 2.258314 2.373923 5.250247 0.000000 6.526017 4.367143 5.555609 1.498710 5.954351 0.000000 5.950194 2.506548 3.264776 1.494325 4.306720 2.554897 0.000000 5.886768 1.501637 2.787534 2.423273 3.646309 3.770059 1.548691 0.000000 6.453604 3.023746 4.975050 1.486666 5.095329 2.564676 2.418643 2.406155 0.000000 6.688507 2.419189 4.260684 2.360336 4.661756 3.784909 2.442976 1.536595 1.542149 0.000000 7.654986 5.504820 6.971167 2.473756 7.215139 1.550283 3.866339 4.854287 2.982231 4.403599 0.000000 7.246988 5.228279 5.824921 2.470258 6.670232 1.550642 2.968493 4.465354 3.863998 4.794666 2.516994 0.000000 5.275840 4.266198 5.464685 2.549302 5.343711 1.562060 3.172069 4.211543 3.195060 4.419671 2.536891 2.543714 0.000000 4.084574 1.405681 1.255195 4.303987 1.390992 5.195586 3.161550 2.458273 4.326117 3.718133 6.516167 5.782202 4.920500 0.000000 2.808600 3.638559 2.989937 6.491154 1.424423 7.063166 5.451535 4.934339 6.467053 6.054830 8.394093 7.621501 6.316889 2.504359 0.000000 4.136678 4.470929 3.242950 7.440344 2.501292 8.141669 6.243363 5.604535 7.452801 6.808417 9.518416 8.575129 7.543536 3.192659 1.429497 0.000000 1.834466 4.587792 4.151830 7.089080 2.450864 7.395874 6.198065 5.915642 7.110721 6.965837 8.690069 7.951610 6.387826 3.618292 1.420417 2.449390 0.000000 4.613514 5.838552 4.478946 8.696109 3.769997 9.281640 7.487048 6.966203 8.779467 8.201262 10.689305 9.624645 8.573055 4.537738 2.443693 1.417812 2.779106 0.000000 5.372391 4.357707 2.993438 7.409925 2.987002 8.343083 6.141446 5.263894 7.359919 6.435112 9.688689 8.762784 8.010717 3.178737 2.569048 1.513915 3.852125 2.541714 0.000000 2.787350 5.939926 5.197941 8.408900 3.759448 8.648931 7.464330 7.229151 8.497106 8.336980 9.968997 9.091532 7.592847 4.865838 2.481583 2.868785 1.403007 2.444617 4.380535 0.000000 4.101021 6.462585 5.317591 9.130483 4.267127 9.515168 8.027895 7.677455 9.245804 8.879324 10.900257 9.864098 8.605738 5.229255 2.844110 2.474703 2.415420 1.410800 3.851809 1.412742 0.000000 6.807428 3.364489 3.524863 2.153909 5.053358 3.071507 1.106492 2.198056 3.260993 3.107031 4.322288 2.962569 3.934024 3.786426 6.080993 6.698843 6.891353 7.897231 6.469061 8.077291 8.516522 0.000000 5.078006 2.503614 2.891089 2.191268 3.765290 2.719564 1.111288 2.180483 3.101879 3.286333 4.215905 3.014357 2.813973 2.780330 4.755806 5.634563 5.350692 6.782333 5.768509 6.568506 7.193834 1.783189 0.000000 6.487183 2.113408 2.520854 3.308663 3.920543 4.670199 2.223573 1.101829 3.395480 2.241248 5.772351 5.128614 5.199162 2.602826 5.070336 5.463566 6.216863 6.817650 4.861822 7.445354 7.694541 2.391361 2.819533 0.000000 5.632332 2.853468 5.008341 2.189223 4.616818 2.854550 2.929700 2.820410 1.117047 2.187697 3.296618 4.305726 2.906177 4.137428 5.968379 7.083518 6.464827 8.367333 7.166411 7.856398 8.712480 3.947592 3.264859 3.894996 0.000000 7.396776 4.075112 6.045210 2.145689 6.149176 2.932522 3.350944 3.381118 1.103642 2.207783 2.756410 4.234058 3.749532 5.408227 7.533039 8.523228 8.149936 9.858253 8.391712 9.541033 10.318214 4.028550 4.104030 4.266611 1.797094 0.000000 7.742786 3.359078 4.850655 2.728457 5.599963 4.182605 2.874994 2.163888 2.181055 1.104681 4.638969 4.993775 5.113894 4.530800 6.957533 7.589863 7.939786 8.986899 7.061458 9.288048 9.749884 3.183353 3.898365 2.469135 3.088725 2.453000 0.000000 6.666831 2.518280 4.561353 3.349101 4.559290 4.679167 3.397744 2.201463 2.227760 1.101951 5.197672 5.807704 5.100195 3.837980 5.966241 6.691488 6.906767 8.098213 6.269317 8.278143 8.801420 4.120118 4.085315 2.750216 2.468094 2.729696 1.798700 0.000000 7.485918 5.415255 7.179536 2.802486 7.113077 2.212428 4.244484 4.939737 2.734929 4.249729 1.104949 3.498554 2.769676 6.549097 8.346377 9.525796 8.618998 10.723371 9.709946 9.933853 10.915495 4.890603 4.604497 5.935854 2.815676 2.324376 4.596689 4.848549 0.000000 8.023507 6.392941 7.736289 3.436685 7.929840 2.191354 4.710831 5.825596 4.041489 5.480257 1.105128 2.722738 2.800417 7.306004 9.020659 10.190024 9.176745 11.287139 10.472595 10.393199 11.388476 5.104838 4.891665 6.741367 4.221746 3.828486 5.733380 6.265528 1.783496 0.000000 8.544533 5.897950 7.303635 2.671610 7.799020 2.191535 4.064188 4.999046 3.191404 4.417021 1.104770 2.783719 3.504593 6.954794 9.025692 10.058760 9.451409 11.278571 10.079704 10.749307 11.598021 4.307618 4.640032 5.792734 3.805248 2.748035 4.382245 5.271578 1.793366 1.795157 0.000000 6.755743 4.903285 5.088654 2.780426 6.115101 2.212925 2.687713 4.232749 4.226574 4.910330 3.499326 1.104718 2.796870 5.204507 6.938224 7.809889 7.280967 8.795409 8.024827 8.350869 9.045069 2.555327 2.457002 4.773489 4.605943 4.820502 5.177278 5.913149 4.379153 3.744341 3.809349 0.000000 8.183393 5.654005 6.210777 2.680845 7.303681 2.190727 3.217063 4.633624 4.059003 4.834822 2.767420 1.104815 3.509467 6.274769 8.311679 9.167986 8.775163 10.267944 9.192271 9.934850 10.621638 2.919013 3.569627 5.157409 4.738147 4.267760 4.783701 5.906744 3.804172 3.075518 2.575941 1.791329 0.000000 7.618695 6.150393 6.729039 3.436320 7.429432 2.192861 4.017257 5.507561 4.718824 5.793952 2.739370 1.105192 2.792377 6.658146 8.300227 9.312875 8.471144 10.283060 9.623231 9.546584 10.396862 4.042421 3.913367 6.206420 5.030635 4.985515 6.024236 6.769740 3.747833 2.478254 3.123288 1.784251 1.795960 0.000000 4.504760 3.806925 4.643676 2.838661 4.570237 2.222033 2.899877 3.933949 3.588822 4.511442 3.515386 2.812630 1.105669 4.178678 5.417120 6.614687 5.470927 7.587406 7.155698 6.635502 7.607479 3.648187 2.186874 4.828794 3.276213 4.372751 5.273756 5.175738 3.803869 3.812035 4.375429 2.612575 3.823610 3.169164 0.000000 5.729339 5.338569 6.399088 3.497476 6.234766 2.205169 4.164696 5.297172 4.190935 5.488547 2.777593 2.782125 1.105511 5.901448 7.085931 8.340619 6.982611 9.271232 8.918146 8.089512 9.172045 4.800638 3.744273 6.259800 3.892831 4.591686 6.131998 6.171448 3.093114 2.585283 3.805987 3.125587 3.802110 2.573984 1.783897 0.000000 4.979405 4.080736 5.661280 2.835827 5.136502 2.216574 3.572216 4.249064 2.927712 4.216344 2.793855 3.517187 1.105697 4.894161 6.188295 7.486431 6.233231 8.552182 7.967274 7.492808 8.567158 4.507231 3.313007 5.319646 2.301365 3.426059 5.032945 4.691978 2.569475 3.175071 3.797483 3.825774 4.372508 3.803516 1.790310 1.786402 0.000000 2.652271 2.298935 3.215101 5.111030 1.024163 5.731134 4.437231 3.786924 4.758439 4.518699 6.857086 6.643280 4.992668 2.043847 2.102542 3.333134 2.679254 4.498819 3.882083 4.055203 4.796452 5.338201 3.939245 4.290218 4.092776 5.750794 5.552264 4.310236 6.619852 7.555845 7.513148 6.228466 7.330841 7.348433 4.351764 5.866060 4.594909 0.000000 5.709002 6.596288 5.048986 9.485599 4.658577 10.144995 8.207733 7.627541 9.583409 8.885121 11.571835 10.423462 9.525500 5.275894 3.432324 2.164963 3.874664 1.095646 2.721940 3.434497 2.171511 8.521618 7.563348 7.341064 9.242354 10.659372 9.595160 8.768771 11.635093 12.198972 12.104794 9.559431 11.003498 11.116486 8.533133 10.246255 9.537891 5.442904 0.000000 6.236749 5.422740 4.004763 8.472948 4.043070 9.429344 7.183949 6.276108 8.409093 7.415583 10.776437 9.811705 9.109720 4.274856 3.459399 2.163641 4.592583 2.638729 1.102957 4.852954 4.036070 7.447414 6.833549 5.784311 8.232010 9.423834 7.984188 7.202046 10.798548 11.567034 11.143886 9.047621 10.212303 10.675621 8.242877 10.008817 9.066857 4.894161 2.373480 0.000000 5.725606 4.128797 2.321763 6.903386 3.188823 7.861752 5.536680 4.767456 7.021345 6.063561 9.249616 8.132296 7.680634 2.915408 3.003712 2.169947 4.316215 3.180843 1.104485 4.925056 4.449067 5.707904 5.208404 4.228710 6.975962 8.058486 6.583685 6.061773 9.380145 10.034848 9.566312 7.349248 8.484651 9.021254 6.815422 8.593718 7.768821 4.172136 3.323781 1.796993 0.000000 5.421935 3.870927 3.094606 7.074322 2.768194 8.111106 5.924137 4.830496 6.821349 5.811404 9.354359 8.695119 7.831349 2.962964 2.784893 2.172691 4.133404 3.357841 1.105695 4.874375 4.552714 6.351407 5.693322 4.468789 6.609454 7.800091 6.449629 5.494783 9.275350 10.202559 9.717909 8.070887 9.091430 9.599056 7.085540 8.800690 7.666989 3.498706 3.635327 1.791796 1.772545 0.000000 2.902234 6.728685 6.130744 8.981440 4.621687 9.063665 8.140425 8.022767 9.088707 9.078202 10.332411 9.501834 7.876864 5.748308 3.464867 3.961849 2.170975 3.445179 5.473286 1.093261 2.192179 8.786741 7.189523 8.329166 8.376806 10.101836 10.063385 9.035681 10.281053 10.660193 11.182436 8.790393 10.413000 9.846995 6.949310 8.244529 7.762126 4.760026 4.350394 5.924923 6.003943 5.940878 0.000000 4.960906 7.552821 6.323275 10.174721 5.361771 10.511140 9.060170 8.748610 10.324761 9.968548 11.905467 10.801237 9.566974 6.304451 3.938761 3.462323 3.410798 2.179719 4.720226 2.173626 1.094688 9.511320 8.200218 8.738373 9.784872 11.398160 10.830264 9.893836 11.938498 12.353775 12.618678 9.951771 11.571949 11.289934 8.553794 10.075170 9.552361 5.872965 2.504967 4.713807 5.309956 5.477707 2.525918 0.000000 C16H23ClN2O2 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 0 287.6363999999998 AuxInfo=1/0/N:19,11,12,13,21,18,20,10,9,7,16,8,17,15,14,6,1,5,4,3,2/E:(2,3,4)/CRV:5.3,6.3,7.3,11.3,13.3,14.3,15.3,20.1/rA:44ClOO1NNCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s7;s4;s8s9;s6;s6;s6;s2s3s5;s5;s15;s1s15;s16;s16;s17;s18s20;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5062062 0.1374035 0.1198402 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= 15576 NPrTT= 77537 LenC2= 13256 LenP2D= 40945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.12D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1341.78625143534 -1341.18434217973 0.601909255606 -1341.89393122311 -0.709589043372 -1342.25843588861 -0.364504665508 -1342.26298482540 -0.004548936782 -1342.27798513959 -0.015000314195 -1342.27952038094 -0.001535241350 -1342.27959734540 -0.000076964463 -1342.27966518971 -0.000067844305 -1342.27989434162 -0.000229151915 -1342.27989320475 0.000001136877 -1342.27989520169 -0.000001996945 -1342.27989527286 -0.000000071171 -1342.27989539256 -0.000000119700 -1342.27989539888 -0.000000006321 -1342.27989539922 -0.000000000332 -1342.27989539930 -0.000000000082 -1342.27989539925 0.000000000050 -1342.27989540 18 1.336550947153e+03 -6.832432376492e+03 2.311368619890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135333. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.27D+02 9.25D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 6.76D+01 2.91D+00. 132 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 3.70D-01 6.19D-02. 132 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.28D-04 8.51D-04. 78 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.76D-08 1.90D-05. 5 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.80D-12 2.26D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 9.82D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 614 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.048 0.740 206.409 22.978 -6.705 147.755 384.892 4.765 369.163 56.078 -34.542 269.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4206.400S Fri May 5 10:53:34 2017 -100.71363 -18.79951 -18.75185 -14.04580 -13.97627 -10.05112 -9.97364 -9.96840 -9.96128 -9.93361 -9.93204 -9.92328 -9.91933 -9.91549 -9.91413 -9.91314 -9.89926 -9.88894 -9.87611 -9.87514 -9.87483 -9.19257 -7.01814 -7.00473 -7.00435 -1.01008 -0.92995 -0.87797 -0.83829 -0.80671 -0.76969 -0.73657 -0.70804 -0.68593 -0.66874 -0.65785 -0.63103 -0.61039 -0.60937 -0.58926 -0.55378 -0.54795 -0.53312 -0.51547 -0.49629 -0.48340 -0.47811 -0.44486 -0.43689 -0.43442 -0.41153 -0.40827 -0.40047 -0.39194 -0.38593 -0.38449 -0.38020 -0.37727 -0.37202 -0.36731 -0.35285 -0.34844 -0.34344 -0.33966 -0.32976 -0.32617 -0.32469 -0.32164 -0.31444 -0.31335 -0.30446 -0.29968 -0.29264 -0.29114 -0.28360 -0.28179 -0.27657 -0.26679 -0.25068 -0.23333 -0.22405 -0.21089 -0.14971 -0.05372 -0.04727 -0.02755 -0.01000 0.04964 0.07054 0.07583 0.07908 0.09156 0.10005 0.10316 0.10741 0.11228 0.11448 0.11991 0.12362 0.12988 0.13178 0.13831 0.14062 0.14413 0.14518 0.15151 0.16154 0.16256 0.16643 0.17182 0.17254 0.17669 0.18088 0.18314 0.18786 0.19317 0.19829 0.20786 0.21027 0.21384 0.22271 0.23002 0.23087 0.23660 0.23771 0.25176 0.25420 0.26422 0.26848 0.27575 0.28168 0.28676 0.29292 0.29636 0.29832 0.30894 0.31330 0.32816 0.33253 0.33712 0.34417 0.34961 0.35649 0.35923 0.36232 0.36908 0.37153 0.37864 0.37947 0.38309 0.38731 0.38911 0.39513 0.39891 0.39986 0.41064 0.42011 0.42687 0.43775 0.44027 0.44205 0.44948 0.45502 0.47638 0.47762 0.48861 0.49368 0.50172 0.50544 0.52318 0.53552 0.54316 0.55391 0.56253 0.58948 0.60091 0.60934 0.63678 0.64823 0.65535 0.66826 0.68263 0.68948 0.70304 0.72427 0.75881 0.76572 0.76757 0.79959 0.81289 0.84650 0.85158 0.85683 0.86815 0.88772 0.89393 0.91273 0.91923 0.92117 0.94639 0.94993 0.95768 0.97447 0.97686 1.00064 1.00334 1.02130 1.02568 1.04130 1.05896 1.07175 1.07594 1.07864 1.11124 1.11843 1.12328 1.12888 1.15140 1.15339 1.15760 1.17948 1.18151 1.19490 1.19851 1.23147 1.24360 1.26360 1.27545 1.29532 1.30570 1.31534 1.32465 1.35960 1.42059 1.43881 1.48934 1.59134 1.69946 1.77474 5.87120 5.90259 5.91032 8.81534 22.27651 22.39782 22.46939 22.53834 22.53925 22.57110 22.59348 22.62913 22.63373 22.64537 22.65539 22.65736 22.66507 22.66636 22.67331 22.77199 31.49745 31.56539 41.53056 41.54664 217.71872 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 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.065172 -0.311023 -0.257065 -0.137595 -0.469106 0.324334 -0.375751 -0.064535 -0.366611 -0.492120 -0.733953 -0.718698 -0.703570 0.245883 0.417990 0.369793 -0.304853 -0.399084 -0.820617 -0.246311 -0.227528 0.226229 0.216686 0.268890 0.189324 0.230904 0.220828 0.235753 0.219850 0.207830 0.227417 0.225317 0.225873 0.206455 0.213723 0.212676 0.212019 0.330600 0.236765 0.219061 0.289535 0.228030 0.257546 0.234281 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 Cl O O N N C C C C C C C C C C C C C C C C -0.065172 -0.311023 -0.257065 -0.137595 -0.138506 0.324334 0.067164 0.204355 0.053618 -0.035539 -0.078856 -0.061054 -0.065152 0.245883 0.417990 0.369793 -0.304853 -0.162319 -0.083990 0.011235 0.006753 0.00000 2.73573477e-01 -5.29229521e-02 -4.80102766e-01 2.53048025e+02 7.39653728e-01 2.06409125e+02 2.29778376e+01 -6.70458268e+00 1.47754957e+02 -9.1947 -2.4570 -0.0021 -0.0014 0.0011 2.3847 10.5031 16.5756 32.3797 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7975 16.4043 32.2440 48.3825 62.2547 82.7306 101.8737 113.9828 154.2195 173.3625 186.2596 195.6823 205.6205 216.1616 235.7451 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