Gaussian 09 GINC-KIMIK2031 CBGUSER 000215413 EM64L-G09RevD.01 23-Nov-2017 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 274.21209999999985 0 1 AuxInfo=1/0/N:17,22,19,20,16,18,13,10,7,8,6,5,14,21,11,9,12,15,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45O1NNNCCCCC3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s2;s7;s6;s4s10;s9;s8s11;s3s9;s3s12;s12;s14;s15;s16;s18s19;s1s4;s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s3;s16;s17;s17;s17;s4;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8127.inp" -scrdir="/scratch/" chk=000215413.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215413 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 14 15 16 16 17 17 17 18 18 19 19 20 21 22 22 22 21 5 6 8 14 15 34 11 21 39 7 23 24 10 25 26 9 27 28 13 29 30 12 14 11 31 32 13 15 16 33 17 18 19 35 36 37 38 20 40 20 41 42 22 43 44 45 1.2149 1.4998 1.4986 1.5021 1.4194 1.4062 0.9995 1.4377 1.4108 1.0222 1.5426 1.1101 1.1135 1.5371 1.1112 1.112 1.4845 1.1074 1.113 1.5005 1.1167 1.1152 1.4468 1.3891 1.4984 1.1132 1.1138 1.3474 1.4359 1.4055 1.0846 1.4786 1.4077 1.3862 1.0883 1.1013 1.0997 1.1004 1.3854 1.0838 1.4178 1.0878 1.089 1.5052 1.1036 1.0978 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 6 14 14 15 11 11 21 2 2 2 7 7 23 2 2 2 10 10 25 5 5 5 9 9 27 2 2 2 13 13 29 7 7 12 6 6 6 11 11 31 4 4 10 9 9 15 8 8 11 3 3 9 3 3 12 12 12 19 14 14 14 36 36 37 15 15 20 16 16 20 18 18 19 1 1 4 21 21 21 43 43 44 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 6 8 8 15 34 34 21 39 39 7 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 12 14 14 11 31 32 31 32 32 10 13 13 15 16 16 11 33 33 9 17 17 12 18 18 19 35 35 36 37 38 37 38 38 20 40 40 20 41 41 19 42 42 4 22 22 43 44 45 44 45 45 110.6357 110.9872 111.3184 108.4157 125.6543 125.9279 126.5215 115.2395 118.2283 109.3433 113.5006 108.6975 110.1056 108.6142 106.4333 109.3445 112.985 108.2668 109.8272 109.1042 107.2201 110.5232 110.5983 109.2314 110.9573 110.1817 105.2125 113.3483 106.0155 112.6274 108.787 108.667 107.1266 124.9978 127.5262 107.4753 110.9347 109.7285 110.141 112.0375 108.7982 105.0331 118.7367 118.8499 122.4049 107.3263 133.6422 119.0316 122.5606 114.2066 123.2288 109.268 120.1763 130.5553 107.5143 130.396 122.0896 118.7776 119.7817 121.4406 111.0862 112.1026 111.7874 106.8509 106.9387 107.7928 117.1003 121.1089 121.7908 121.402 119.9861 118.6119 121.599 119.7888 118.6122 122.8114 123.4435 113.7448 109.5959 112.5117 112.6556 106.7525 106.8207 108.1823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 15 15 34 34 14 14 34 34 21 21 39 39 11 11 39 39 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 5 5 27 27 28 28 2 2 29 29 30 30 7 7 14 14 7 7 12 12 6 6 31 31 32 32 4 4 10 10 9 9 16 16 9 9 15 15 3 3 3 9 9 9 3 3 12 12 12 12 35 35 15 15 40 40 16 16 41 41 1 1 1 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 7 23 24 7 23 24 10 25 26 10 25 26 13 29 30 13 29 30 9 17 9 17 12 18 12 18 10 13 10 13 1 22 1 22 9 27 28 9 27 28 9 27 28 11 31 32 11 31 32 11 31 32 12 14 12 14 12 14 11 33 11 33 11 33 15 16 15 16 3 17 3 17 4 13 4 13 4 13 8 33 8 33 3 18 3 18 19 35 19 35 36 37 38 36 37 38 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 43 44 45 43 44 45 160.6588 -75.9803 42.238 -75.2482 48.1127 166.331 -172.952 64.4059 -54.1911 63.145 -59.4972 -178.0941 -165.5786 75.1568 -41.6876 -41.8751 -161.1398 82.0158 -0.1071 -179.8858 179.3858 -0.3929 0.0006 -179.8868 -179.4905 0.6221 1.3 -179.7361 -177.4802 1.4836 1.2573 -178.933 -179.9949 -0.1852 -170.6562 66.0667 -49.2741 63.9957 -59.2815 -174.6222 -52.1834 -175.4606 69.1987 -50.9656 -175.2967 69.5511 73.5418 -50.7893 -165.9414 -169.205 66.464 -48.6882 81.8626 -97.823 -155.0686 25.2458 -38.9553 141.3592 9.9403 -169.3523 127.6025 -51.6901 -116.0858 64.6216 -179.9043 0.1167 -0.1657 179.8552 179.8982 -0.3536 0.1682 179.9164 -160.8815 20.1934 -37.873 143.202 77.809 -101.1161 -178.297 0.9317 0.6269 179.8556 0.1006 179.9994 -179.9167 -0.0179 -179.992 0.0641 0.0309 -179.913 -175.6311 -56.1641 65.0016 4.6439 124.1108 -114.7234 179.8691 -0.1583 -0.0041 179.9684 -0.0229 -179.9727 179.9201 -0.0297 0.013 179.9861 -179.9593 0.0138 0.0004 -179.9731 179.9509 -0.0226 0.2542 -118.3491 119.0343 -179.5541 61.8426 -60.774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 12818 LenP2D= 40002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.02D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00066 0.00260 0.00381 0.00556 0.00770 0.00941 0.01196 0.01293 0.01357 0.01370 0.01422 0.01509 0.01564 0.01650 0.01725 0.01757 0.01767 0.01807 0.01992 0.02042 0.02047 0.02078 0.02143 0.02157 0.02184 0.02740 0.03441 0.04186 0.04279 0.04367 0.04422 0.04768 0.05410 0.05459 0.05565 0.06039 0.06622 0.07194 0.07230 0.07393 0.07440 0.08643 0.09072 0.09131 0.09297 0.09391 0.10047 0.10305 0.12143 0.12847 0.12965 0.14861 0.15886 0.15992 0.15998 0.16000 0.16000 0.16000 0.16005 0.16006 0.16021 0.16099 0.16266 0.16622 0.17373 0.17806 0.20568 0.21976 0.22359 0.22864 0.22918 0.23566 0.23713 0.24226 0.24605 0.24824 0.24953 0.24996 0.25079 0.28004 0.28340 0.28515 0.30159 0.31190 0.31720 0.31959 0.32014 0.32152 0.32221 0.32250 0.32310 0.32389 0.32435 0.32499 0.32574 0.32759 0.32959 0.33373 0.33531 0.33665 0.33740 0.33827 0.33981 0.34462 0.34870 0.34974 0.35033 0.35144 0.35359 0.35489 0.35570 0.35725 0.36881 0.40911 0.41331 0.41742 0.41913 0.42786 0.43505 0.44123 0.44493 0.46391 0.46866 0.47641 0.48678 0.53977 0.66207 0.91244 RFO step: Lambda=-2.03346804D-06. 1 2 3 0.00123778 0.00000124 0.00000000 0.00001669 0.00001665 0.00001665 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.39249 2.79868 2.80252 2.79746 2.66687 2.64394 1.92315 2.70017 2.64202 1.93534 2.93546 2.12128 2.08972 2.90998 2.11897 2.08844 2.85190 2.09091 2.09247 2.85746 2.09371 2.13022 2.74991 2.64617 2.86667 2.08393 2.08939 2.57898 2.72043 2.68363 2.07813 2.83970 2.66697 2.66345 2.07167 2.08269 2.09318 2.09294 2.66674 2.07137 2.69514 2.07082 2.07092 2.89582 2.07795 2.09004 2.08970 1.96693 1.96582 1.93950 1.91605 2.17626 2.19082 2.26613 2.00080 2.01602 1.97283 1.95387 1.88153 1.89716 1.88974 1.86454 1.93998 1.94710 1.88995 1.90661 1.90656 1.87198 1.95718 1.91790 1.87556 1.92193 1.92651 1.86184 1.96786 1.89924 1.93719 1.89869 1.90654 1.85021 2.19125 2.22515 1.86633 1.92466 1.92546 1.92393 1.92689 1.91237 1.84924 2.08955 2.07845 2.11518 1.87834 2.32996 2.07487 2.15214 2.02708 2.10355 1.89911 2.10285 2.28122 1.86494 2.28092 2.13732 2.07698 2.10451 2.10168 1.92537 1.95435 1.95269 1.87447 1.87740 1.87593 2.04979 2.12464 2.10876 2.11346 2.09014 2.07959 2.11395 2.08505 2.08418 2.17182 2.13339 1.97796 1.89373 1.93740 1.95109 1.89365 1.89924 1.88762 2.92391 -1.20977 0.83596 -1.14793 1.00157 3.04730 -2.92813 1.22233 -0.83380 1.12973 -1.00299 -3.05913 -2.98156 1.19349 -0.83608 -0.75563 -2.86376 1.38985 -0.00091 3.13703 3.13022 -0.01503 0.00003 3.13684 -3.13099 0.00582 -0.01991 3.12546 -3.13667 0.00870 0.00702 -3.12829 3.12360 -0.01170 -2.96125 1.17825 -0.84112 1.14135 -1.00234 -3.02171 -0.87802 -3.02171 1.24211 -0.85822 -2.99128 1.25562 1.29782 -0.83524 -2.87153 -2.94265 1.20747 -0.82882 1.37285 -1.73231 -2.76893 0.40909 -0.71777 2.46025 0.17219 -2.93828 2.28064 -0.82983 -1.99031 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-0.00033 -0.00019 -0.00033 -0.00012 -0.00025 0.00012 0.00005 0.00005 -0.00002 -0.00073 -0.00064 -0.00054 -0.00046 -0.00013 0.00019 -0.00032 -0.00001 -0.00014 -0.00016 -0.00012 -0.00010 -0.00012 -0.00008 -0.00018 -0.00020 -0.00016 0.00021 0.00025 0.00037 0.00019 0.00022 0.00035 0.00021 0.00025 0.00037 -0.00054 -0.00076 -0.00053 -0.00075 -0.00054 -0.00076 0.00026 0.00038 0.00027 0.00039 0.00034 0.00046 -0.00029 -0.00024 -0.00010 -0.00005 0.00037 0.00052 0.00018 0.00033 -0.00023 -0.00031 -0.00035 -0.00043 -0.00040 -0.00048 -0.00001 -0.00013 0.00008 -0.00005 -0.00001 0.00005 -0.00006 0.00001 -0.00005 -0.00005 0.00001 0.00001 -0.00287 -0.00286 -0.00285 -0.00304 -0.00303 -0.00302 0.00005 0.00008 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00431 0.00465 0.00454 0.00400 0.00434 0.00423 2.39249 2.79869 2.80251 2.79754 2.66688 2.64393 1.92316 2.70022 2.64202 1.93533 2.93546 2.12125 2.08972 2.91000 2.11897 2.08843 2.85188 2.09093 2.09247 2.85749 2.09370 2.13018 2.74993 2.64617 2.86662 2.08395 2.08937 2.57898 2.72041 2.68364 2.07814 2.83969 2.66699 2.66345 2.07168 2.08271 2.09320 2.09293 2.66674 2.07139 2.69516 2.07082 2.07093 2.89576 2.07799 2.09005 2.08969 1.96698 1.96575 1.93941 1.91605 2.17625 2.19083 2.26609 2.00079 2.01606 1.97270 1.95386 1.88154 1.89722 1.88978 1.86457 1.93998 1.94709 1.88996 1.90660 1.90654 1.87202 1.95729 1.91786 1.87550 1.92191 1.92650 1.86185 1.96782 1.89927 1.93712 1.89868 1.90660 1.85024 2.19120 2.22522 1.86633 1.92472 1.92533 1.92400 1.92690 1.91243 1.84916 2.08956 2.07840 2.11523 1.87834 2.32993 2.07489 2.15208 2.02710 2.10357 1.89911 2.10283 2.28124 1.86495 2.28091 2.13732 2.07697 2.10448 2.10172 1.92537 1.95439 1.95267 1.87446 1.87739 1.87593 2.04978 2.12463 2.10878 2.11346 2.09016 2.07957 2.11396 2.08506 2.08416 2.17181 2.13336 1.97800 1.89377 1.93720 1.95138 1.89346 1.89926 1.88766 2.92363 -1.21007 0.83569 -1.14834 1.00114 3.04691 -2.92818 1.22231 -0.83387 1.12981 -1.00289 -3.05907 -2.98183 1.19324 -0.83635 -0.75596 -2.86408 1.38952 -0.00110 3.13670 3.13010 -0.01528 0.00015 3.13689 -3.13094 0.00579 -0.02064 3.12482 -3.13721 0.00825 0.00689 -3.12810 3.12328 -0.01171 -2.96139 1.17809 -0.84124 1.14125 -1.00246 -3.02179 -0.87820 -3.02190 1.24195 -0.85800 -2.99103 1.25599 1.29800 -0.83502 -2.87119 -2.94244 1.20772 -0.82845 1.37231 -1.73308 -2.76946 0.40834 -0.71831 2.45949 0.17246 -2.93790 2.28091 -0.82944 -1.98997 1.18286 -3.11304 0.03678 -0.00147 -3.13483 3.11237 -0.02491 0.00157 -3.13571 -2.86143 0.27622 -0.72933 2.40832 1.30088 -1.84466 -3.08236 0.02668 0.06315 -3.11100 0.00081 -3.13642 3.13558 -0.00164 3.13455 -0.00245 0.00192 -3.13508 3.05842 -1.13814 0.96922 -0.08791 1.99872 -2.17710 -3.13669 0.00427 -0.00061 3.14036 -0.00002 -3.14071 3.13699 -0.00370 0.00257 -3.14046 -3.13840 0.00176 -0.00232 3.14071 3.13838 -0.00178 0.11095 -1.96803 2.20570 -3.03708 1.16713 -0.94233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000410 0.000048 0.007005 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.077757e-06 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 14 15 16 16 17 17 17 18 18 19 19 20 21 22 22 22 21 5 6 8 14 15 34 11 21 39 7 23 24 10 25 26 9 27 28 13 29 30 12 14 11 31 32 13 15 16 33 17 18 19 35 36 37 38 20 40 20 41 42 22 43 44 45 1.2661 1.481 1.483 1.4804 1.4112 1.3991 1.0177 1.4289 1.3981 1.0241 1.5534 1.1225 1.1058 1.5399 1.1213 1.1052 1.5092 1.1065 1.1073 1.5121 1.1079 1.1273 1.4552 1.4003 1.517 1.1028 1.1057 1.3647 1.4396 1.4201 1.0997 1.5027 1.4113 1.4094 1.0963 1.1021 1.1077 1.1075 1.4112 1.0961 1.4262 1.0958 1.0959 1.5324 1.0996 1.106 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 6 14 14 15 11 11 21 2 2 2 7 7 23 2 2 2 10 10 25 5 5 5 9 9 27 2 2 2 13 13 29 7 7 12 6 6 6 11 11 31 4 4 10 9 9 15 8 8 11 3 3 9 3 3 12 12 12 19 14 14 14 36 36 37 15 15 20 16 16 20 18 18 19 1 1 4 21 21 21 43 43 44 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 6 8 8 15 34 34 21 39 39 7 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 12 14 14 11 31 32 31 32 32 10 13 13 15 16 16 11 33 33 9 17 17 12 18 18 19 35 35 36 37 38 37 38 38 20 40 40 20 41 41 19 42 42 4 22 22 43 44 45 44 45 45 112.697 112.6331 111.125 109.7817 124.6907 125.5247 129.8395 114.6376 115.5092 113.0347 111.9482 107.8038 108.699 108.2741 106.8306 111.1526 111.5608 108.2859 109.2408 109.238 107.2567 112.1384 109.8875 107.4616 110.1187 110.3807 106.6754 112.7498 108.8187 110.9931 108.7871 109.2366 106.0092 125.5495 127.4919 106.933 110.2748 110.3207 110.2328 110.4024 109.5709 105.9534 119.7224 119.0863 121.1909 107.6207 133.4967 118.8811 123.3083 116.1429 120.5245 108.8112 120.4842 130.7042 106.8533 130.687 122.4592 119.0024 120.5794 120.4177 110.3154 111.976 111.881 107.3994 107.5673 107.4827 117.4442 121.7328 120.823 121.0923 119.7563 119.1514 121.1207 119.4646 119.4146 124.4361 122.2342 113.3286 108.503 111.0049 111.7895 108.4984 108.8185 108.1527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 15 15 34 34 14 14 34 34 21 21 39 39 11 11 39 39 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 5 5 27 27 28 28 2 2 29 29 30 30 7 7 14 14 7 7 12 12 6 6 31 31 32 32 4 4 10 10 9 9 16 16 9 9 15 15 3 3 3 9 9 9 3 3 12 12 12 12 35 35 15 15 40 40 16 16 41 41 1 1 1 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 7 23 24 7 23 24 10 25 26 10 25 26 13 29 30 13 29 30 9 17 9 17 12 18 12 18 10 13 10 13 1 22 1 22 9 27 28 9 27 28 9 27 28 11 31 32 11 31 32 11 31 32 12 14 12 14 12 14 11 33 11 33 11 33 15 16 15 16 3 17 3 17 4 13 4 13 4 13 8 33 8 33 3 18 3 18 19 35 19 35 36 37 38 36 37 38 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 43 44 45 43 44 167.5279 -69.315 47.8968 -65.7714 57.3858 174.5975 -167.7697 70.0343 -47.7735 64.7288 -57.4672 -175.275 -170.8309 68.3821 -47.9039 -43.2947 -164.0816 79.6324 -0.0522 179.7385 179.3481 -0.8612 0.0017 179.7276 -179.3924 0.3334 -1.1407 179.0759 -179.718 0.4985 0.4021 -179.2376 178.9693 -0.6704 -169.6669 67.5086 -48.1928 65.3946 -57.4299 -173.1312 -50.3066 -173.1311 71.1676 -49.1722 -171.3875 71.9416 74.3596 -47.8558 -164.5267 -168.6017 69.183 -47.4879 78.6584 -99.2543 -158.6479 23.4394 -41.1255 140.9618 9.8658 -168.351 130.6709 -47.546 -114.0364 67.7468 -178.3474 2.1212 -0.0785 -179.6099 178.3048 -1.4573 0.0799 -179.6822 -163.9346 15.8441 -41.7675 138.0113 74.5576 -105.6636 -176.6057 1.536 3.6141 -178.2442 0.0471 -179.7065 179.659 -0.0946 179.5995 -0.1373 0.1095 -179.6273 175.3992 -65.0465 55.6954 -4.8622 114.6921 -124.566 -179.7221 0.2404 -0.0331 179.9293 -0.0006 -179.9491 179.7366 -0.2118 0.1453 -179.9362 -179.8175 0.101 -0.1321 179.9494 179.8167 -0.1018 6.11 -113.0259 126.1171 -174.2413 66.6228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 0 274.21209999999985 AuxInfo=1/0/N:17,22,19,20,16,18,13,10,7,8,6,5,14,21,11,9,12,15,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45O1NNNCCCCC3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s2;s7;s6;s4s10;s9;s8s11;s3s9;s3s12;s12;s14;s15;s16;s18s19;s1s4;s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s3;s16;s17;s17;s17;s4;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.189497 0.000000 11.065833 5.962617 0.000000 2.307363 4.271672 10.175296 0.000000 6.555380 1.499767 4.535810 5.724882 0.000000 4.195953 1.498555 6.940972 3.817293 2.465584 0.000000 7.611070 2.482243 3.736784 6.593632 1.542598 3.792504 0.000000 5.343967 1.502126 6.527545 3.805812 2.473749 2.477652 3.088991 0.000000 8.906620 3.790903 2.290276 8.008400 2.487815 4.901962 1.484549 4.462700 0.000000 2.742062 2.476730 8.327476 2.526665 3.813943 1.537061 4.914662 2.958012 6.180645 0.000000 2.927951 2.839792 8.749752 1.437746 4.287177 2.500756 5.196652 2.498660 6.590178 1.498444 0.000000 9.441318 4.611814 2.292251 8.848445 3.340481 5.493881 2.600128 5.574354 1.446752 6.776667 7.433805 0.000000 4.260365 2.508902 8.023294 2.398341 3.812238 2.821499 4.511630 1.500535 5.924876 2.494943 1.347390 6.964524 0.000000 9.987986 4.812789 1.419382 8.929119 3.461120 5.921421 2.577902 5.206663 1.389065 7.250633 7.522007 2.286822 6.706492 0.000000 10.779077 5.876373 1.406195 10.144704 4.491267 6.732983 3.757900 6.723872 2.322102 8.090542 8.715941 1.435877 8.169909 2.291964 0.000000 9.119560 4.788927 3.614099 8.831512 3.776486 5.457641 3.274260 5.989991 2.622054 6.608334 7.469494 1.405484 7.229131 3.676421 2.448645 0.000000 10.316963 5.207244 2.512161 8.985983 4.023495 6.372335 3.255179 5.185916 2.605135 7.635249 7.643669 3.744701 6.641436 1.478641 3.690613 5.111495 0.000000 11.710501 7.025378 2.554322 11.268659 5.676114 7.746506 5.037856 7.996364 3.668770 9.090348 9.848832 2.488137 9.406905 3.675031 1.407670 2.865993 5.016051 0.000000 10.176252 6.105217 4.154489 10.072262 5.085377 6.631916 4.641307 7.352904 3.814388 7.767682 8.732364 2.402692 8.568288 4.622325 2.769947 1.386235 6.100006 2.447027 0.000000 11.412273 7.094288 3.743364 11.209989 5.893149 7.675875 5.364578 8.241786 4.218246 8.921759 9.829537 2.801655 9.555977 4.620069 2.382816 2.445369 6.059001 1.385433 1.417782 0.000000 1.214915 5.226198 11.185751 1.410799 6.667989 4.473326 7.627538 5.038985 9.004402 3.003311 2.543960 9.699749 3.731541 10.009079 11.029659 9.516893 10.182191 12.062152 10.668170 11.872767 0.000000 2.399426 6.618239 12.568026 2.442558 8.075764 5.947987 8.970451 6.248055 10.381061 4.494825 3.829871 11.129472 4.821199 11.348343 12.460034 10.966742 11.428065 13.519051 12.129549 13.342480 1.505192 0.000000 6.992545 2.193042 4.437147 6.045017 1.110108 2.900874 2.188438 2.692458 2.779422 4.312797 4.639014 3.772423 4.040949 3.335794 4.657365 4.455777 3.611561 5.887120 5.688143 6.297738 7.043089 8.411682 0.000000 6.670026 2.135366 4.533404 6.216906 1.113468 2.564459 2.171621 3.418859 2.663916 3.991108 4.803327 3.020512 4.596873 3.749595 4.195899 3.162643 4.602031 5.193512 4.354784 5.229495 6.977349 8.446122 1.780875 0.000000 4.504444 2.186567 7.090063 4.075108 2.798690 1.111248 4.278207 2.773959 5.249271 2.180853 2.867394 5.916387 3.087673 6.078185 7.016336 6.037076 6.380969 8.048645 7.176523 8.093419 4.735362 6.149509 2.799669 2.928271 0.000000 4.589322 2.127664 6.792315 4.670374 2.644714 1.112034 3.937203 3.428485 4.835549 2.172100 3.447917 5.133795 3.883597 5.953777 6.378514 4.872206 6.635618 7.238771 5.917813 7.013440 5.105402 6.609474 3.217257 2.258975 1.789737 0.000000 7.824972 2.790472 4.108168 6.499393 2.192692 4.236405 1.107388 2.819035 2.146205 5.206751 5.168253 3.470312 4.241210 2.767185 4.435368 4.285609 2.941675 5.786871 5.630602 6.258283 7.667858 8.911939 2.531975 3.098704 4.642933 4.627611 0.000000 7.400320 2.637234 4.370625 6.505193 2.179295 3.924050 1.112970 3.394237 2.140710 4.817957 5.169557 2.801991 4.627813 3.387010 4.119965 3.058953 4.188059 5.251754 4.420559 5.342628 7.457217 8.787290 3.101626 2.560985 4.651885 3.960352 1.764035 0.000000 6.091034 2.104491 6.289607 4.432413 2.802299 3.388630 2.814044 1.116665 4.222765 3.792277 3.249022 5.410044 2.139579 4.927158 6.541283 5.897512 4.847995 7.848520 7.283093 8.141852 5.709441 6.827471 3.146569 3.824415 3.828100 4.205591 2.253564 2.993852 0.000000 5.985691 2.188373 6.331059 4.402330 2.638220 2.956292 3.351478 1.115178 4.512348 3.663328 3.182907 5.731780 2.136914 4.995131 6.715186 6.344670 4.744715 8.030002 7.686418 8.428714 5.651513 6.808300 2.373659 3.629164 2.837153 3.905520 2.977800 3.960343 1.795548 0.000000 2.139708 3.443134 9.111230 2.720081 4.636168 2.181075 5.868174 3.931613 7.045349 1.113241 2.176339 7.552428 3.346496 8.096484 8.831094 7.311035 8.498142 9.760086 8.379279 9.533143 2.724313 4.200447 5.023433 4.655819 2.459453 2.550819 6.219747 5.813295 4.844886 4.476841 0.000000 2.826546 2.810916 8.494482 2.938517 4.134111 2.186773 5.006188 3.480664 6.279408 1.113767 2.135740 6.735111 3.085704 7.471837 8.119201 6.383740 7.993537 9.045441 7.494220 8.744552 3.213969 4.653845 4.855429 4.208521 3.096024 2.442515 5.371636 4.660842 4.070861 4.375887 1.767195 0.000000 4.837512 3.466539 8.587206 2.658953 4.646896 3.891101 5.164032 2.182367 6.565092 3.500439 2.143265 7.711462 1.084640 7.214941 8.861053 8.078422 6.954841 10.150536 9.441684 10.383000 4.069712 4.873892 4.766626 5.530944 4.050687 4.963177 4.684070 5.311920 2.472275 2.549330 4.261689 4.041037 0.000000 11.973499 6.859570 0.999530 11.030316 5.423779 7.825659 4.656037 7.332778 3.249962 9.232850 9.610727 3.259795 8.832794 2.160468 2.150787 4.528050 2.784552 2.916820 4.903209 4.253628 12.069545 13.438214 5.201666 5.448601 7.897739 7.702614 4.911571 5.328017 7.084615 7.040099 10.001557 9.444730 9.343020 0.000000 8.184568 4.148573 4.455335 7.981681 3.428308 4.756297 3.075811 5.434598 2.946306 5.760793 6.667739 2.163174 6.543296 4.222166 3.438736 1.088316 5.550005 3.954308 2.163321 3.438622 8.604026 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6.195420 9.088943 8.286600 6.642437 6.301709 8.744605 8.931918 10.830030 10.099205 11.115866 2.882628 5.075730 6.334921 5.645668 5.567827 12.788003 0.000000 10.291669 6.600575 5.270251 10.229765 5.756438 7.076098 5.444696 7.873411 4.790567 7.993998 8.999496 3.433693 8.950035 5.705180 3.894548 2.172666 7.202118 3.452587 1.095831 2.181175 10.771388 12.209147 6.459005 4.931059 7.794895 6.312015 6.473830 5.093547 7.800807 8.368536 8.627088 7.527788 9.860803 6.027692 2.508369 7.577942 7.715372 7.725449 10.908756 4.358076 0.000000 12.405189 8.168919 4.699828 12.164799 7.000141 8.735796 6.519046 9.323499 5.355033 9.890561 10.836488 3.930264 10.598601 5.695609 3.410671 3.452645 7.128566 2.171125 2.184089 1.095886 12.829855 14.296091 7.403010 6.266996 9.245514 8.017074 7.419195 6.480151 9.201485 9.580338 10.515915 9.603963 11.459415 5.079296 4.355383 7.825406 7.487710 7.449599 12.791228 2.511903 2.498226 0.000000 2.559287 7.426170 13.438608 3.365811 8.875117 6.669782 9.824860 7.180181 11.240152 5.181125 4.682959 11.886993 5.772501 12.288861 13.245766 11.601660 12.479588 14.239890 12.708635 13.972269 2.151020 1.099605 9.266179 9.149719 6.887393 7.240642 9.860591 9.555946 7.786948 7.754841 4.765939 5.233369 5.834593 14.348970 10.638549 11.614838 12.771269 13.344918 3.560439 15.268109 12.686668 14.831675 0.000000 3.139979 6.900181 12.816442 2.797339 8.380848 6.491967 9.093334 6.442729 10.571152 5.041873 4.165384 11.306512 4.988166 11.605119 12.682847 11.089134 11.735040 13.741507 12.269505 13.532012 2.187811 1.106004 8.850183 8.801085 6.839806 7.199781 9.003815 8.743227 6.833206 7.112474 5.009636 5.023088 4.837497 13.726793 10.120491 10.809678 12.141990 12.505215 2.618173 14.774616 12.304162 14.436938 1.790001 0.000000 3.217508 6.952821 12.889536 2.719231 8.389392 6.363044 9.283580 6.382096 10.735539 5.032863 4.105518 11.574166 4.893267 11.645418 12.879979 11.501364 11.632940 13.994654 12.721896 13.902710 2.197527 1.105823 8.641400 8.858198 6.412871 7.153968 9.137268 9.142835 6.961706 6.796954 4.775973 5.373764 4.697858 13.744347 10.613642 10.695316 11.887752 12.454996 2.479889 14.981923 12.851696 14.839115 1.793446 1.791136 0.000000 0.6865440 0.0921600 0.0833899 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= 249 249 249 249 250 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 12770 LenP2D= 39728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.60D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 249 250 250 250 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.482999068074 -937.502752698228 -0.019753630154 -937.786110370294 -0.283357672066 -937.771285485683 0.014824884611 -937.919653170918 -0.148367685235 -937.934345830126 -0.014692659208 -937.936010496817 -0.001664666692 -937.936223900596 -0.000213403779 -937.936237639378 -0.000013738782 -937.936210964301 0.000026675078 -937.936210502407 0.000000461894 -937.936211415255 -0.000000912848 -937.936211474770 -0.000000059515 -937.936211513391 -0.000000038621 -937.936211516626 -0.000000003236 -937.936211516862 -0.000000000236 -937.936211516841 0.000000000022 -937.936211517 17 9.338474044127e+02 -5.521039501473e+03 1.980274568919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67675888e-01 -2.17481643e+00 -6.77067910e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015329072 0.064831877 0.029300788 -0.000925937 -0.004999905 0.019953992 0.020260910 0.018265185 -0.007342864 -0.003873822 0.004828590 0.001421380 0.008252498 0.011229428 -0.013177144 -0.001226754 0.003182456 -0.011445281 0.004050530 -0.001401809 -0.005448770 -0.010119406 0.009488273 -0.010300927 -0.008374595 0.000555240 -0.003242010 -0.004586850 0.014806918 0.009619671 0.022551563 0.003154183 -0.001408829 -0.005481543 -0.011416603 0.003155051 -0.013139471 -0.005110184 0.000593879 -0.011549857 0.005263321 0.003305365 -0.001885657 -0.007070753 0.001700238 0.011928110 -0.003940820 -0.002995081 0.006314303 -0.010086349 -0.001376539 0.001519140 -0.017150840 0.001216026 -0.007375484 0.012208520 0.000699758 -0.001990916 0.017295423 -0.001207671 0.008212802 -0.061075589 -0.026597085 0.017675665 0.004482399 -0.001508109 0.001476896 -0.004496942 0.002610842 0.002707397 -0.003016994 -0.003174641 0.000547189 -0.003803445 0.002990049 0.001331146 -0.003816327 -0.001541332 0.000286243 -0.000304069 0.001976690 0.001612273 -0.000899579 0.005307318 0.002016952 -0.002087697 0.004760407 -0.003743476 -0.001857646 0.003693067 -0.004236632 -0.005488668 -0.005717085 -0.000651401 -0.002333184 0.003533400 0.008205942 -0.005831086 -0.003017223 -0.012062047 -0.010108123 0.004516750 0.004326274 0.003208367 -0.001744947 0.000811312 0.000811414 -0.000355855 -0.001476005 -0.002468374 0.004202034 -0.002870074 -0.003644157 -0.002554373 0.002078685 0.000496468 -0.000194310 -0.007953916 -0.001712505 0.002407277 0.000884281 0.005483850 -0.000824367 -0.003865403 0.002955101 0.000814017 -0.003170381 -0.000048239 0.000602371 -0.001221005 -0.002566502 -0.005192779 0.000059588 -0.005810623 0.001986854 0.064831877 0.010846292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.948738543347 -937.948862379385 -0.000123836037 -937.948861440892 0.000000938492 -937.948949329183 -0.000087888291 -937.948949044134 0.000000285049 -937.948949625396 -0.000000581261 -937.948949768874 -0.000000143479 -937.948949796549 -0.000000027675 -937.948949797702 -0.000000001153 -937.948949797822 -0.000000000119 -937.948949797833 -0.000000000011 -937.948949798 11 9.331877904110e+02 -5.493112141247e+03 1.966571914353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.732264 -14.038358 -14.032649 -13.982251 -10.004931 -9.945439 -9.934780 -9.928392 -9.921639 -9.912481 -9.911323 -9.904949 -9.903841 -9.897638 -9.894811 -9.892698 -9.892071 -9.892044 -9.891234 -9.890481 -9.889635 -9.887819 -0.945518 -0.888984 -0.858283 -0.837069 -0.753961 -0.731358 -0.718304 -0.684505 -0.680145 -0.675118 -0.659297 -0.649552 -0.615743 -0.598254 -0.570806 -0.548032 -0.540739 -0.521636 -0.519850 -0.492490 -0.489372 -0.472044 -0.450398 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13252 0.85920 0.97322 0.86270 1.30249 1.05092 1.02512 0.42418 0.27368 0.34893 1.15940 0.83087 0.83034 0.75958 0.89826 1.01976 1.09396 0.06622 0.15126 0.26690 1.15912 0.83114 0.82293 0.74162 0.99379 0.97989 1.15031 0.17504 0.15528 0.44943 1.15917 0.83111 0.82541 0.74916 0.97896 1.01787 1.11702 0.15314 0.20001 0.40452 1.17437 0.81412 0.73354 0.63068 0.79211 0.94018 0.88485 0.03116 0.24146 0.11624 1.17433 0.81418 0.72925 0.64313 0.87394 0.90687 0.84782 0.08182 0.18301 0.12986 1.17423 0.81412 0.71851 0.68950 0.86486 0.93040 0.88813 0.11114 0.23176 0.15051 1.17431 0.81419 0.73214 0.64374 0.87564 0.83889 0.92962 0.06703 0.10691 0.17191 1.17427 0.81392 0.73809 0.41610 0.89440 0.88181 0.84252 -0.12008 -0.10127 0.20740 1.17422 0.81415 0.72586 0.62783 0.88322 0.89410 0.91465 0.08252 0.15367 0.19515 1.17444 0.81416 0.76436 0.27367 0.79488 0.92056 0.82861 -0.10986 -0.04528 0.11202 1.17430 0.81382 0.74875 0.47186 0.88604 0.92573 0.81453 -0.10427 -0.05774 0.20128 1.17430 0.81417 0.73431 0.56405 0.88618 0.89700 0.84259 0.14860 0.14217 0.27047 1.17438 0.81401 0.75209 0.38266 0.80331 0.92144 0.83290 -0.00596 -0.02672 0.21608 1.17432 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0.26373 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 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.252952 -0.076538 -0.458548 -0.436375 -0.358724 -0.384216 -0.573173 -0.354378 0.252842 -0.465366 0.472446 0.125689 -0.473841 0.135809 0.215695 -0.423893 -0.804257 -0.364421 -0.259759 -0.222552 0.189304 -0.801707 0.179125 0.235651 0.184449 0.220136 0.207583 0.228518 0.230151 0.179791 0.252521 0.245660 0.201093 0.297635 0.237550 0.243583 0.239315 0.233067 0.304751 0.225100 0.218320 0.218589 0.267256 0.239034 0.230038 0.00000 -1.36406607e-01 -2.29195688e+00 -2.11030045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3467 -5.8256 -0.5364 5.8605 -107.6853 -125.4446 -134.7311 -7.8937 -16.5862 -1.7120 14.9350 -2.8242 -12.1108 -7.8937 -16.5862 -1.7120 -10.7537 -23.7497 -2.3972 -86.5794 -162.8375 -44.4742 10.7063 -4.9758 -9.8483 3.2005 -12078.2859 -1884.4053 -391.7687 -558.9548 -694.3314 -288.0768 -46.8578 47.7651 -25.2822 -2712.4968 -2517.9297 -399.9641 -97.6701 -39.3135 -47.6231 0 -937.9489498 8.008E-9 6.708E-5 11.103843,-2.0997599,-9.0040831,-5.8688049,-12.3314573,-1.2728556 C01 [X(C18H23N3O1)] -0.1364066 -2.2919569 -0.21103 @ -0.000210786 0.000079102 -0.000152460 0.000015162 0.000027405 -0.000009250 -0.000005441 0.000009841 0.000000221 0.000095103 0.000056825 0.000014059 -0.000002107 0.000014144 0.000031687 0.000008232 -0.000017828 0.000007772 -0.000030214 -0.000000386 -0.000016601 -0.000011439 -0.000035451 0.000009777 0.000024636 -0.000033042 -0.000041529 0.000006317 -0.000029617 -0.000035670 -0.000040604 0.000054183 -0.000092507 0.000017132 0.000010335 0.000016018 0.000008290 0.000004039 0.000011038 0.000035227 -0.000019542 -0.000004595 0.000017846 -0.000017375 -0.000000103 0.000008071 -0.000003946 0.000000931 -0.000019197 0.000043348 0.000011622 0.000001451 -0.000002258 -0.000009402 0.000003113 0.000002672 -0.000004058 -0.000004920 0.000003069 -0.000003374 0.000197093 0.000110070 0.000563956 0.000099242 -0.000019342 -0.000087256 -0.000007977 -0.000008467 -0.000001901 -0.000002432 -0.000002759 -0.000005471 -0.000003006 -0.000000841 -0.000005010 0.000002562 0.000003346 -0.000005004 0.000011807 0.000007826 0.000013789 -0.000003957 0.000002438 0.000000439 0.000000442 0.000013843 0.000005022 -0.000002988 0.000007925 0.000011246 -0.000018883 0.000003481 -0.000000088 0.000020547 0.000009736 0.000004700 -0.000001942 -0.000002868 -0.000008411 -0.000009593 -0.000001086 0.000001820 -0.000012833 0.000002153 -0.000008696 -0.000005622 -0.000003205 -0.000000365 -0.000012340 -0.000019522 0.000026807 0.000002442 0.000007140 0.000000867 0.000065177 -0.000057263 -0.000010783 -0.000002824 -0.000001925 0.000000822 -0.000002161 0.000001818 -0.000007553 -0.000000349 0.000003366 -0.000004608 -0.000208402 -0.000068885 0.000005441 0.000020848 -0.000005245 -0.000135886 -0.000040721 -0.000127251 -0.000087452 274.21209999999985 AuxInfo=1/0/N:17,22,19,20,16,18,13,10,7,8,6,5,14,21,11,9,12,15,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45O1NNNCCCCC3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s2;s7;s6;s4s10;s9;s8s11;s3s9;s3s12;s12;s14;s15;s16;s18s19;s1s4;s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s3;s16;s17;s17;s17;s4;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000215413 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:17,22,19,20,16,18,13,10,7,8,6,5,14,21,11,9,12,15,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45O1NNNCCCCC3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s2;s7;s6;s4s10;s9;s8s11;s3s9;s3s12;s12;s14;s15;s16;s18s19;s1s4;s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s3;s16;s17;s17;s17;s4;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29812.inp" -scrdir="/scratch/" chk=000215413-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 000215413 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000571 0.000072 0.180680 0.025256 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.928224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.4035032467 266 620 266 80 80 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 45 45 45 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 0 274.21209999999985 AuxInfo=1/0/N:17,22,19,20,16,18,13,10,7,8,6,5,14,21,11,9,12,15,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45O1NNNCCCCC3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s2;s7;s6;s4s10;s9;s8s11;s3s9;s3s12;s12;s14;s15;s16;s18s19;s1s4;s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s3;s16;s17;s17;s17;s4;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342767 0.000000 11.268467 6.013776 0.000000 2.357849 4.271320 10.238292 0.000000 6.714739 1.480995 4.587585 5.732964 0.000000 4.393199 1.483028 6.989589 3.831887 2.467324 0.000000 7.797785 2.531143 3.756420 6.603071 1.553377 3.849161 0.000000 5.492812 1.480351 6.583260 3.828438 2.464178 2.444028 3.061848 0.000000 9.113957 3.854722 2.286235 8.052326 2.541143 4.978332 1.509158 4.490431 0.000000 2.902313 2.493753 8.382885 2.547985 3.818055 1.539894 4.987185 2.982019 6.260080 0.000000 3.029892 2.850984 8.827006 1.428866 4.305939 2.508275 5.230600 2.532870 6.656155 1.516979 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5.317701 4.509241 5.431413 7.467243 8.755910 3.085238 2.546727 4.711341 4.112795 1.775801 0.000000 6.238844 2.115919 6.323870 4.451238 2.776500 3.381011 2.764416 1.107942 4.222469 3.850823 3.288800 5.386116 2.143148 4.988949 6.549050 5.838237 4.978098 7.848004 7.245329 8.130386 5.747040 6.828566 3.185191 3.772446 3.771287 4.203302 2.261573 2.847495 0.000000 6.138986 2.158200 6.419485 4.439268 2.658957 2.889178 3.324191 1.127262 4.561346 3.657224 3.217905 5.780117 2.163416 5.092045 6.793078 6.375432 4.874422 8.110930 7.746294 8.511163 5.706423 6.843293 2.451235 3.661226 2.715250 3.819093 2.916838 3.867587 1.785259 0.000000 2.382978 3.442761 9.160692 2.739740 4.638672 2.183302 5.935616 3.913869 7.127253 1.102766 2.164182 7.647673 3.320807 8.167467 8.910463 7.430689 8.568059 9.848658 8.512883 9.650172 2.859068 4.359629 4.970894 4.680937 2.444577 2.573244 6.275741 5.910384 4.862350 4.410684 0.000000 2.891532 2.852823 8.539942 2.945286 4.123538 2.184351 5.114608 3.541957 6.364282 1.105658 2.155778 6.777199 3.136004 7.571794 8.151515 6.395164 8.143894 9.054355 7.489022 8.740735 3.252256 4.731823 4.822726 4.131741 3.092950 2.435100 5.542016 4.792805 4.195929 4.405609 1.763187 0.000000 4.900870 3.475415 8.694443 2.635346 4.680066 3.880989 5.158337 2.227366 6.620412 3.518102 2.143919 7.736412 1.099701 7.345478 8.928308 8.049203 7.159739 10.205823 9.429445 10.411025 4.031006 4.789892 4.887246 5.545416 4.014723 4.952832 4.709471 5.192595 2.493122 2.630433 4.228765 4.094983 0.000000 12.197141 6.925912 1.017687 11.122347 5.492172 7.880121 4.689120 7.414410 3.261686 9.301032 9.712811 3.265571 8.925697 2.159197 2.155892 4.546945 2.790700 2.920546 4.936263 4.284919 12.198028 13.554103 5.272693 5.500461 7.971496 7.710302 4.926037 5.365435 7.147685 7.152137 10.055464 9.504641 9.487110 0.000000 8.326743 4.195794 4.471313 7.932378 3.461809 4.898984 3.129378 5.402377 2.981553 5.830070 6.659707 2.191482 6.492559 4.263069 3.464798 1.096282 5.618294 3.979643 2.180129 3.462654 8.628101 10.046589 4.346293 2.824664 5.689520 4.359595 4.178921 2.668971 5.301895 5.966892 6.618471 5.451221 7.371703 5.452095 0.000000 9.850341 4.678287 3.437992 8.256295 3.702684 5.866794 2.913902 4.444764 2.800100 7.080401 6.966083 4.168462 5.870249 2.150060 4.445584 5.440864 1.102114 5.832936 6.606093 6.769854 9.523642 10.686770 3.308102 4.479360 5.835052 6.245357 2.259531 3.834754 4.048965 3.974371 7.926905 7.517378 6.153388 3.844532 5.693753 0.000000 10.865600 5.700064 2.900609 9.467153 4.476125 6.638221 3.997792 5.713870 3.332302 8.027987 8.128265 4.358599 7.157288 2.175038 4.146436 5.737248 1.107663 5.380610 6.668864 6.520254 10.663645 11.901893 3.813264 4.971899 6.434098 6.832140 3.723881 5.019925 5.554944 5.096418 8.740196 8.525392 7.545371 2.944307 6.239143 1.780919 0.000000 11.530022 6.257539 2.837365 9.987695 5.117005 7.452584 4.106693 6.165111 3.379711 8.718264 8.684228 4.376957 7.605944 2.173762 4.113688 5.764406 1.107534 5.330077 6.672260 6.491664 11.242951 12.419773 4.784216 5.677963 7.461321 7.686553 3.663279 4.889520 5.684913 5.752437 9.573139 9.069709 7.877567 2.827242 6.288401 1.782729 1.786236 0.000000 3.225380 4.784794 10.596774 1.024139 6.217868 4.570295 6.942817 4.043210 8.425281 3.443270 2.076199 9.343589 2.532818 9.318894 10.640035 9.379721 9.299859 11.811422 10.673386 11.807148 2.058348 2.493217 6.535602 6.825456 4.766779 5.511668 6.724216 6.800138 4.511822 4.576176 3.714920 3.851670 2.306516 11.451213 8.538360 8.345124 9.649049 10.079557 0.000000 12.915769 8.041433 2.902791 12.286637 6.649619 8.793830 5.991002 8.935058 4.529110 10.144769 10.880338 3.497065 10.373749 4.234911 2.195573 3.979533 5.421799 1.096124 3.466854 2.185878 13.158895 14.605438 6.743712 6.195420 9.088943 8.286601 6.642438 6.301709 8.744606 8.931918 10.830030 10.099205 11.115865 2.882628 5.075730 6.334921 5.645668 5.567827 12.788003 0.000000 10.291669 6.600575 5.270251 10.229765 5.756439 7.076099 5.444697 7.873412 4.790567 7.993998 8.999496 3.433693 8.950036 5.705181 3.894548 2.172666 7.202118 3.452588 1.095832 2.181175 10.771389 12.209147 6.459005 4.931059 7.794895 6.312016 6.473830 5.093548 7.800807 8.368537 8.627088 7.527788 9.860803 6.027692 2.508369 7.577942 7.715372 7.725449 10.908756 4.358076 0.000000 12.405189 8.168918 4.699828 12.164798 7.000141 8.735796 6.519046 9.323499 5.355033 9.890561 10.836488 3.930264 10.598602 5.695609 3.410672 3.452645 7.128567 2.171126 2.184089 1.095886 12.829855 14.296091 7.403010 6.266995 9.245513 8.017074 7.419195 6.480151 9.201485 9.580338 10.515915 9.603963 11.459415 5.079296 4.355383 7.825406 7.487710 7.449599 12.791228 2.511903 2.498225 0.000000 2.559287 7.426170 13.438608 3.365812 8.875117 6.669782 9.824860 7.180182 11.240152 5.181125 4.682959 11.886993 5.772501 12.288861 13.245766 11.601660 12.479588 14.239890 12.708635 13.972268 2.151019 1.099606 9.266178 9.149720 6.887393 7.240642 9.860591 9.555946 7.786949 7.754841 4.765939 5.233369 5.834593 14.348970 10.638549 11.614838 12.771269 13.344918 3.560440 15.268110 12.686669 14.831674 0.000000 3.139979 6.900181 12.816441 2.797339 8.380848 6.491967 9.093334 6.442729 10.571152 5.041873 4.165384 11.306512 4.988166 11.605118 12.682847 11.089133 11.735040 13.741507 12.269505 13.532012 2.187810 1.106004 8.850182 8.801085 6.839806 7.199781 9.003814 8.743226 6.833206 7.112474 5.009636 5.023088 4.837498 13.726793 10.120491 10.809678 12.141990 12.505215 2.618173 14.774616 12.304162 14.436938 1.790002 0.000000 3.217508 6.952821 12.889535 2.719231 8.389392 6.363043 9.283579 6.382096 10.735539 5.032863 4.105518 11.574166 4.893267 11.645418 12.879979 11.501363 11.632939 13.994653 12.721896 13.902710 2.197527 1.105822 8.641400 8.858199 6.412870 7.153967 9.137268 9.142835 6.961706 6.796955 4.775973 5.373764 4.697858 13.744347 10.613642 10.695316 11.887752 12.454995 2.479889 14.981922 12.851696 14.839115 1.793446 1.791136 0.000000 C18H23N3O 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 0 274.21209999999985 AuxInfo=1/0/N:17,22,19,20,16,18,13,10,7,8,6,5,14,21,11,9,12,15,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45O1NNNCCCCC3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s2;s7;s6;s4s10;s9;s8s11;s3s9;s3s12;s12;s14;s15;s16;s18s19;s1s4;s21;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s3;s16;s17;s17;s17;s4;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6865440 0.0921600 0.0833899 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= 15931 NPrTT= 80731 LenC2= 12770 LenP2D= 39728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.60D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 249 249 250 250 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.506212540853 -937.469559180802 0.036653360051 -937.779293583195 -0.309734402393 -937.688989139671 0.090304443524 -937.912997283557 -0.224008143886 -937.946353772957 -0.033356489400 -937.948476177268 -0.002122404311 -937.948784108792 -0.000307931524 -937.948820208742 -0.000036099950 -937.948825492352 -0.000005283610 -937.948945330513 -0.000119838161 -937.948945552449 -0.000000221936 -937.948945560513 -0.000000008064 -937.948945800835 -0.000000240322 -937.948945820396 -0.000000019561 -937.948945821640 -0.000000001244 -937.948945821752 -0.000000000112 -937.948945821756 -0.000000000004 -937.948945822 18 9.331877928415e+02 -5.493112161437e+03 1.966571919527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063585. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.71D+02 1.06D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.45D+02 2.19D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 6.97D-01 6.97D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.78D-04 1.14D-03. 77 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.56D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.98D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.02D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 625 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.110 4.065 249.030 13.512 -2.043 131.416 440.790 38.928 530.754 29.054 -8.835 229.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4197.300S 2017-11-23T23:55:18.000+01:00 -18.73227 -14.03836 -14.03265 -13.98226 -10.00493 -9.94544 -9.93478 -9.92839 -9.92164 -9.91248 -9.91132 -9.90495 -9.90384 -9.89764 -9.89481 -9.89270 -9.89207 -9.89204 -9.89123 -9.89048 -9.88964 -9.88782 -0.94552 -0.88899 -0.85828 -0.83707 -0.75396 -0.73136 -0.71830 -0.68450 -0.68014 -0.67512 -0.65930 -0.64955 -0.61574 -0.59825 -0.57081 -0.54803 -0.54074 -0.52164 -0.51985 -0.49249 -0.48937 -0.47204 -0.45040 -0.43414 -0.42861 -0.41773 -0.40554 -0.40325 -0.39822 -0.39575 -0.39175 -0.38595 -0.37717 -0.37464 -0.36132 -0.36072 -0.35514 -0.34985 -0.34628 -0.34589 -0.33944 -0.33832 -0.33059 -0.32015 -0.31505 -0.30486 -0.30135 -0.29062 -0.28833 -0.28181 -0.27804 -0.26815 -0.23266 -0.19936 -0.18899 -0.18232 -0.16895 -0.15742 -0.03893 -0.03447 -0.00251 0.01531 0.03316 0.04825 0.05575 0.07432 0.08137 0.09707 0.10215 0.10427 0.11644 0.12035 0.12094 0.12864 0.13116 0.13269 0.13587 0.13829 0.13982 0.14422 0.15309 0.15489 0.15753 0.16124 0.16410 0.16983 0.17330 0.17852 0.18261 0.18611 0.18828 0.19404 0.20193 0.21013 0.21188 0.21894 0.22167 0.23026 0.23458 0.23957 0.24783 0.25133 0.25154 0.25664 0.26339 0.26700 0.27384 0.28064 0.28120 0.29098 0.29227 0.30220 0.30639 0.31382 0.31640 0.31963 0.32724 0.33695 0.33793 0.34337 0.35145 0.35644 0.36632 0.36917 0.37312 0.37867 0.38429 0.38552 0.38906 0.38959 0.39418 0.39929 0.40294 0.40829 0.41878 0.42343 0.42702 0.43770 0.44622 0.45028 0.45564 0.46787 0.47591 0.48239 0.49048 0.50259 0.51076 0.51439 0.52461 0.54238 0.55258 0.56194 0.57636 0.58012 0.59022 0.59747 0.60216 0.61212 0.61680 0.62769 0.64078 0.64403 0.65277 0.66495 0.70243 0.71403 0.72388 0.74741 0.77367 0.79175 0.80700 0.81952 0.82811 0.83488 0.84061 0.86466 0.86737 0.88181 0.89763 0.91707 0.92630 0.93384 0.94321 0.95238 0.95626 0.96895 0.97590 0.98546 0.99063 1.01727 1.03195 1.04357 1.04638 1.05397 1.05941 1.08000 1.08732 1.09427 1.11629 1.12467 1.13917 1.16116 1.16515 1.17163 1.18931 1.20403 1.21247 1.23554 1.24037 1.24844 1.28618 1.29712 1.31052 1.32434 1.34190 1.42065 1.45356 1.46440 1.47047 1.49632 1.60713 1.66108 22.33492 22.39276 22.42889 22.50804 22.57144 22.57768 22.59151 22.60197 22.60995 22.62352 22.63115 22.67735 22.68502 22.69338 22.69991 22.72263 22.77003 22.81648 31.48838 31.51920 31.56043 41.54796 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 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.252934 -0.076502 -0.458548 -0.436353 -0.358571 -0.384246 -0.573324 -0.354432 0.252943 -0.465406 0.472414 0.125628 -0.473756 0.135845 0.215748 -0.423920 -0.804289 -0.364441 -0.259746 -0.222573 0.189277 -0.801678 0.179102 0.235612 0.184437 0.220132 0.207615 0.228539 0.230156 0.179771 0.252540 0.245682 0.201073 0.297639 0.237555 0.243579 0.239317 0.233061 0.304739 0.225105 0.218310 0.218597 0.267249 0.239023 0.230030 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 O N N N C C C C C C C C C C C C C C C C C C -0.252934 -0.076502 -0.160909 -0.131614 0.056143 0.020323 -0.137170 0.055494 0.252943 0.032817 0.472414 0.125628 -0.272683 0.135845 0.215748 -0.186365 -0.088332 -0.139335 -0.041436 -0.003976 0.189277 -0.065376 0.00000 2.32816732e-01 2.29054024e+00 -1.25458035e-01 2.95109672e+02 4.06537636e+00 2.49029675e+02 1.35120787e+01 -2.04285593e+00 1.31416150e+02 -83.9011 -6.1758 -0.0003 0.0008 0.0010 1.8353 6.0122 12.8616 15.3934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -83.8695 7.4090 15.3720 30.6823 33.9807 55.7187 83.0156 94.9843 112.1546 124.9385 139.0119 154.8171 179.3977 220.3949 239.4567 259.7297 264.3967 284.0480 296.7242 325.6129 349.5157 361.7132 412.0354 432.5277 457.1825 475.4504 484.3407 490.9378 509.1997 533.2247 573.0176 577.5732 582.7781 616.4307 650.6600 654.9025 656.3268 714.9364 736.9314 748.2237 760.3595 767.0265 794.3257 801.0728 812.6432 848.9921 850.6509 899.2034 915.4341 928.6980 951.8803 968.0542 973.1294 974.2988 981.4679 991.2598 1010.2498 1027.6811 1039.8490 1046.2363 1048.5749 1068.4461 1079.3369 1109.2042 1131.7127 1147.7119 1167.6984 1170.0516 1181.6858 1197.3383 1207.4278 1231.1259 1235.2716 1243.0817 1253.3619 1262.8198 1291.5155 1303.2767 1306.2044 1316.0290 1332.8793 1342.5189 1363.2070 1372.4451 1382.0997 1396.7720 1397.8411 1414.4956 1428.7202 1443.1275 1447.5209 1460.3808 1466.1393 1467.0885 1467.9432 1468.8287 1471.5414 1478.3656 1481.9863 1487.3805 1497.3635 1581.0054 1599.1238 1632.3779 1633.7627 1686.6785 2771.3290 2827.2029 2848.2954 2965.6607 2981.4635 2986.3098 2989.2596 3010.3265 3023.3486 3033.6589 3038.7722 3046.5212 3072.0655 3078.0329 3093.5433 3097.1956 3120.0774 3126.9657 3132.6321 3141.3792 3160.3567 3506.3949 3604.7892 1.0491 5.8752 4.7003 3.3733 4.3109 3.9086 3.5218 1.0784 4.1221 3.2000 3.7153 3.0948 3.6569 2.0078 2.8778 2.7219 3.1725 3.4143 3.8626 3.2483 2.8921 3.7877 3.8392 2.9257 2.2826 3.8584 5.2240 1.2173 3.0304 3.5963 3.0712 3.5858 4.5596 4.2919 4.6151 2.0572 1.6944 4.3073 2.9262 1.3941 3.8505 2.0851 1.9893 1.5318 1.9044 3.0403 1.6280 3.4973 4.7581 1.3839 2.6236 1.2971 1.9341 1.6533 1.8938 1.7931 2.0945 1.6545 1.7958 2.2390 2.1218 2.3214 2.1870 1.8266 2.2897 1.9323 1.6434 1.3222 1.9053 1.4099 1.5640 1.4790 1.4719 1.8866 1.6655 1.3786 1.2204 1.7997 2.4563 1.4749 1.3235 1.8495 1.4692 1.2326 2.3080 1.6194 1.6106 2.7139 2.7140 1.1334 1.0954 1.1386 1.0853 2.1125 1.0621 1.0491 1.4751 1.3065 1.9185 1.1566 1.6326 6.5771 6.5580 5.5602 6.6695 6.1221 1.0718 1.0709 1.0711 1.0392 1.0653 1.0380 1.0769 1.0658 1.0893 1.0980 1.0883 1.0985 1.0984 1.0965 1.0950 1.0907 1.0848 1.0891 1.0980 1.0950 1.1000 1.0758 1.0803 0.0043 0.0002 0.0007 0.0019 0.0029 0.0071 0.0143 0.0057 0.0305 0.0294 0.0423 0.0437 0.0693 0.0575 0.0972 0.1082 0.1307 0.1623 0.2004 0.2029 0.2082 0.2920 0.3840 0.3225 0.2811 0.5139 0.7220 0.1729 0.4629 0.6025 0.5942 0.7048 0.9124 0.9609 1.1512 0.5198 0.4300 1.2971 0.9363 0.4598 1.3116 0.7228 0.7395 0.5792 0.7410 1.2911 0.6941 1.6661 2.3493 0.7032 1.4006 0.7162 1.0791 0.9247 1.0748 1.0381 1.2595 1.0295 1.1441 1.4440 1.3745 1.5614 1.5011 1.3241 1.7279 1.4997 1.3203 1.0665 1.5675 1.1909 1.3434 1.3207 1.3233 1.7176 1.5415 1.2953 1.1993 1.8011 2.4692 1.5051 1.3854 1.9640 1.6087 1.3679 2.5975 1.8615 1.8542 3.1992 3.2640 1.3907 1.3522 1.4308 1.3745 2.6789 1.3485 1.3335 1.8819 1.6823 2.4825 1.5076 2.1567 9.6862 9.8806 8.7293 10.4887 10.2616 4.8499 5.0435 5.1199 5.3849 5.5793 5.4542 5.6694 5.6904 5.8665 5.9539 5.9208 6.0068 6.1079 6.1206 6.1742 6.1643 6.2221 6.2740 6.3485 6.3664 6.4733 7.7929 8.2709 0.0206 8.3688 0.1849 2.1113 0.5396 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