Gaussian 09 GINC-KIMIK2072 CBGUSER 000278557 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:12,8,9,7,19,6,17,18,5,15,16,10,11,4,14,13,3,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s4;s7;s3;s1s10;s9;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29598.inp" -scrdir="/scratch/" chk=000278557.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278557 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 11 13 13 4 10 27 5 8 20 6 21 22 7 23 24 9 25 26 28 29 30 12 31 32 11 33 34 35 36 37 38 39 14 15 16 17 40 18 41 19 42 19 43 44 1.46 1.3788 1.2115 1.4945 1.4906 1.0255 1.546 1.5391 1.1218 1.5338 1.1064 1.107 1.5339 1.1065 1.1095 1.5353 1.1069 1.1066 1.0949 1.0952 1.0948 1.5272 1.1075 1.1078 1.5349 1.1117 1.1129 1.1054 1.1027 1.0959 1.0956 1.0958 1.4822 1.4047 1.4028 1.3962 1.0935 1.397 1.0933 1.3996 1.0891 1.3992 1.089 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 10 3 3 3 5 5 8 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 9 9 25 4 4 4 28 28 29 7 7 7 12 12 31 3 3 3 11 11 33 1 1 1 10 10 35 9 9 9 37 37 38 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 10 27 27 5 8 20 8 20 20 6 21 22 21 22 22 7 23 24 23 24 24 9 25 26 25 26 26 28 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 37 38 39 38 39 39 2 14 14 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 18 44 44 117.8562 113.7476 110.41 109.6964 108.4104 113.2332 107.3668 109.9162 109.0199 108.7948 111.9293 110.2886 109.0279 109.9106 109.8176 105.6718 111.4716 109.959 109.4448 110.1046 110.2041 105.484 111.3889 109.9573 110.0809 109.7261 109.7816 105.7519 112.0486 111.2816 111.6999 107.1782 107.3525 107.0017 111.7563 109.8562 109.7924 109.7327 109.7297 105.7999 106.6383 110.6406 113.7592 109.4348 109.7701 106.5747 108.9971 101.5159 109.1512 112.8331 112.8343 110.8508 111.5817 111.176 111.6082 107.4215 107.3818 107.4454 121.3328 110.5769 128.0902 118.0784 121.5823 120.3393 119.674 119.5588 120.7672 119.6519 119.6498 120.6983 120.0067 119.9226 120.0707 120.0467 119.8976 120.0557 120.2815 119.8454 119.8732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 10 10 10 27 27 27 4 4 4 27 27 27 3 3 3 8 8 8 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 2 2 13 13 16 16 13 13 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 13 13 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 35 36 2 14 5 8 20 5 8 20 11 33 34 11 33 34 6 21 22 6 21 22 6 21 22 28 29 30 28 29 30 28 29 30 7 23 24 7 23 24 7 23 24 9 25 26 9 25 26 9 25 26 12 31 32 12 31 32 12 31 32 37 38 39 37 38 39 37 38 39 1 35 36 1 35 36 1 35 36 15 16 15 16 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 18 44 18 44 17 44 17 44 77.4133 -163.3135 -46.2302 -1.0046 179.0331 173.6799 -64.0714 56.0356 -62.5001 59.7486 179.8555 -155.0349 -36.1099 83.8158 80.7592 -160.3159 -40.3901 -66.1689 56.5304 172.1335 169.5815 -67.7192 47.8838 50.4144 173.1137 -71.2833 -60.7791 179.2389 59.7182 60.6265 -59.3555 -178.8762 179.9313 59.9494 -59.5713 -179.4626 -57.0632 58.3674 57.6234 -179.9771 -64.5465 -58.2199 64.1795 179.6101 -179.9653 -58.1033 58.0171 57.7191 179.5811 -64.2985 -58.2343 63.6278 179.7482 179.9424 -58.0098 57.9428 57.9464 179.9943 -64.0532 -57.867 64.1808 -179.8667 -60.0758 -179.9781 60.0713 177.8054 57.9031 -62.0475 61.9599 -57.9425 -177.893 172.4339 60.4687 -66.1385 52.7258 -59.2394 174.1534 -63.907 -175.8722 57.5207 -179.3946 0.5546 0.6464 -179.4044 179.9874 0.0193 0.0375 -179.9306 -179.9916 -0.0245 -0.0436 179.9235 -0.0131 -179.9817 179.9546 -0.014 0.0252 179.9877 -179.9415 0.021 -0.0051 -179.9839 179.9635 -0.0153 -0.001 179.9778 -179.9634 0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 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= 13530 NPrTT= 67635 LenC2= 10566 LenP2D= 32613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.76D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00240 0.00264 0.00298 0.00305 0.00323 0.00404 0.00444 0.00517 0.00831 0.01001 0.01714 0.01770 0.02041 0.02072 0.02083 0.02096 0.02101 0.02106 0.02114 0.02120 0.02128 0.03413 0.03451 0.03474 0.03515 0.03742 0.04412 0.04656 0.04764 0.04774 0.04798 0.04823 0.05144 0.05389 0.05477 0.05483 0.05514 0.05560 0.05643 0.06023 0.06160 0.08380 0.08405 0.08433 0.08545 0.08629 0.11508 0.11872 0.12215 0.12234 0.12272 0.12329 0.12374 0.13278 0.15729 0.15976 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16022 0.16068 0.17507 0.19196 0.21583 0.21763 0.21892 0.21932 0.21986 0.22007 0.22092 0.23213 0.23487 0.24115 0.24784 0.25314 0.26125 0.28197 0.28252 0.28888 0.29000 0.29031 0.29236 0.29562 0.30198 0.31451 0.31807 0.32285 0.32556 0.32757 0.32845 0.32871 0.32908 0.32937 0.32947 0.32974 0.33050 0.33117 0.33220 0.33595 0.34145 0.34176 0.34187 0.34235 0.34237 0.34347 0.34409 0.34480 0.34802 0.34919 0.34943 0.36236 0.38345 0.41426 0.41817 0.43623 0.45241 0.45717 0.45837 0.47270 0.52412 0.83899 RFO step: Lambda=-2.87781703D-08. 1 2 3 0.00167067 0.00000156 0.00000000 0.00000075 0.00000004 0.00000004 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 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 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 2.81788 2.64567 2.37640 2.81137 2.78802 1.94736 2.92604 2.93554 2.09847 2.91782 2.10198 2.09533 2.91954 2.09867 2.09217 2.92153 2.09883 2.09920 2.09279 2.09067 2.08932 2.91795 2.09636 2.09599 2.90914 2.08983 2.10481 2.07881 2.08797 2.09104 2.08946 2.09118 2.81982 2.68232 2.68212 2.66388 2.06933 2.66629 2.06623 2.67532 2.06986 2.67487 2.07005 2.07095 2.02820 2.04404 1.93839 1.95305 1.90556 1.98381 1.85640 1.93787 1.88626 1.88977 1.99170 1.89574 1.89419 1.91263 1.91251 1.85178 1.97213 1.90397 1.89817 1.90691 1.92235 1.85668 1.97681 1.90720 1.91361 1.90498 1.90425 1.85287 1.93110 1.93655 1.94540 1.88333 1.88441 1.88073 1.97255 1.90463 1.90430 1.91199 1.91264 1.85393 1.89259 1.89148 1.99791 1.90766 1.89978 1.87307 1.92791 1.83412 1.89967 1.93938 1.93191 1.92826 1.93641 1.94713 1.93709 1.88144 1.87761 1.88137 2.14506 1.95654 2.18155 2.05771 2.13201 2.09345 2.09514 2.06920 2.11884 2.09082 2.08038 2.11199 2.09418 2.09362 2.09539 2.09762 2.09194 2.09362 2.09516 2.09419 2.09384 1.53623 -2.65387 -0.58821 0.02904 -3.12032 3.00617 -1.10300 0.97475 -1.00354 1.17048 -3.03496 -2.74758 -0.67856 1.41102 1.26900 -2.94517 -0.85559 -1.12699 1.01230 3.01822 2.95553 -1.18837 0.81755 0.88532 3.02461 -1.25266 -1.13066 3.06260 0.96646 1.02586 -1.06407 3.12298 3.09395 1.00402 -1.09212 3.06496 -1.09353 0.92472 0.93492 3.05962 -1.20532 -1.09029 1.03440 3.05265 3.11643 -1.03905 0.98501 0.99340 3.12110 -1.13803 -1.04005 1.08765 3.11171 3.13279 -1.01846 1.00026 1.00384 3.13578 -1.12869 -1.01376 1.11818 3.13689 -1.04512 3.13996 1.04148 3.11026 1.01215 -1.08633 1.08274 -1.01537 -3.11385 -3.10151 1.15314 -0.99622 1.12293 -0.90561 -3.05497 -0.91784 -2.94638 1.18745 -3.12176 0.02370 0.01187 -3.12585 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0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00018 0.00016 0.00001 0.00017 0.00006 0.00004 -0.00005 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00008 -0.00001 -0.00002 -0.00003 0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00004 0.00000 -0.00003 0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00008 -0.00003 0.00005 0.00007 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00004 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00006 0.00000 -0.00016 0.00015 0.00008 -0.00005 0.00012 0.00002 -0.00020 0.00016 -0.00005 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00008 0.00003 -0.00002 -0.00003 0.00005 -0.00004 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00011 -0.00009 -0.00007 0.00001 0.00011 -0.00048 -0.00052 -0.00044 -0.00059 -0.00063 -0.00055 -0.00019 -0.00043 -0.00037 -0.00008 -0.00032 -0.00026 -0.00086 -0.00082 -0.00082 -0.00086 -0.00082 -0.00081 -0.00085 -0.00082 -0.00081 -0.00003 0.00001 -0.00004 -0.00007 -0.00004 -0.00008 -0.00011 -0.00007 -0.00012 -0.00071 -0.00076 -0.00071 -0.00071 -0.00076 -0.00072 -0.00077 -0.00082 -0.00077 -0.00078 -0.00079 -0.00077 -0.00076 -0.00076 -0.00074 -0.00085 -0.00086 -0.00084 -0.00042 -0.00043 -0.00043 -0.00043 -0.00043 -0.00044 -0.00040 -0.00040 -0.00041 -0.00029 -0.00030 -0.00030 -0.00025 -0.00026 -0.00025 -0.00027 -0.00029 -0.00028 -0.00077 -0.00076 -0.00067 -0.00060 -0.00059 -0.00049 -0.00068 -0.00068 -0.00058 -0.00012 -0.00013 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 2.81770 2.64583 2.37641 2.81154 2.78808 1.94741 2.92599 2.93551 2.09848 2.91784 2.10200 2.09532 2.91953 2.09868 2.09215 2.92154 2.09884 2.09921 2.09281 2.09067 2.08930 2.91795 2.09637 2.09600 2.90915 2.08984 2.10480 2.07882 2.08797 2.09105 2.08946 2.09119 2.81980 2.68231 2.68209 2.66388 2.06932 2.66629 2.06624 2.67533 2.06986 2.67487 2.07006 2.07094 2.02812 2.04396 1.93838 1.95304 1.90553 1.98384 1.85643 1.93783 1.88623 1.88981 1.99166 1.89573 1.89416 1.91269 1.91251 1.85180 1.97211 1.90398 1.89809 1.90688 1.92240 1.85675 1.97682 1.90721 1.91364 1.90496 1.90422 1.85287 1.93108 1.93657 1.94537 1.88329 1.88443 1.88077 1.97257 1.90458 1.90430 1.91200 1.91264 1.85395 1.89258 1.89142 1.99791 1.90750 1.89993 1.87315 1.92785 1.83424 1.89969 1.93918 1.93207 1.92820 1.93642 1.94709 1.93708 1.88146 1.87760 1.88139 2.14511 1.95647 2.18159 2.05769 2.13198 2.09350 2.09511 2.06923 2.11885 2.09079 2.08038 2.11201 2.09419 2.09359 2.09540 2.09762 2.09192 2.09364 2.09515 2.09420 2.09384 1.53634 -2.65396 -0.58829 0.02904 -3.12021 3.00570 -1.10352 0.97431 -1.00413 1.16985 -3.03551 -2.74777 -0.67899 1.41065 1.26891 -2.94549 -0.85585 -1.12785 1.01148 3.01740 2.95467 -1.18918 0.81674 0.88447 3.02380 -1.25347 -1.13069 3.06261 0.96642 1.02579 -1.06410 3.12290 3.09384 1.00395 -1.09224 3.06426 -1.09428 0.92401 0.93421 3.05885 -1.20604 -1.09106 1.03358 3.05188 3.11565 -1.03984 0.98424 0.99264 3.12034 -1.13877 -1.04090 1.08679 3.11087 3.13237 -1.01889 0.99982 1.00342 3.13535 -1.12913 -1.01416 1.11777 3.13648 -1.04540 3.13966 1.04118 3.11001 1.01189 -1.08659 1.08247 -1.01566 -3.11413 -3.10228 1.15238 -0.99689 1.12233 -0.90620 -3.05546 -0.91852 -2.94705 1.18687 -3.12188 0.02357 0.01186 -3.12587 -3.13858 0.00300 -0.00076 3.14082 3.13793 -0.00471 0.00027 3.14082 0.00102 -3.14082 -3.14056 0.00078 -0.00004 3.14158 -3.14057 0.00105 -0.00079 3.14098 3.14105 -0.00036 0.00030 -3.14147 -3.14132 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.007286 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.745398e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 11 13 13 4 10 27 5 8 20 6 21 22 7 23 24 9 25 26 28 29 30 12 31 32 11 33 34 35 36 37 38 39 14 15 16 17 40 18 41 19 42 19 43 44 1.4912 1.4 1.2575 1.4877 1.4754 1.0305 1.5484 1.5534 1.1105 1.544 1.1123 1.1088 1.545 1.1106 1.1071 1.546 1.1107 1.1108 1.1075 1.1063 1.1056 1.5441 1.1093 1.1092 1.5395 1.1059 1.1138 1.1001 1.1049 1.1065 1.1057 1.1066 1.4922 1.4194 1.4193 1.4097 1.095 1.4109 1.0934 1.4157 1.0953 1.4155 1.0954 1.0959 -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 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 11 4 4 10 3 3 3 5 5 8 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 9 9 25 4 4 4 28 28 29 7 7 7 12 12 31 3 3 3 11 11 33 1 1 1 10 10 35 9 9 9 37 37 38 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 10 27 27 5 8 20 8 20 20 6 21 22 21 22 22 7 23 24 23 24 24 9 25 26 25 26 26 28 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 37 38 39 38 39 39 2 14 14 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 18 44 44 116.2071 117.1148 111.0615 111.9017 109.1803 113.664 106.364 111.0317 108.075 108.2761 114.1162 108.6178 108.5289 109.5858 109.5787 106.0992 112.9945 109.0894 108.7569 109.2582 110.1423 106.3797 113.2631 109.2747 109.6416 109.1472 109.1056 106.1615 110.6436 110.9561 111.4635 107.9066 107.9687 107.7578 113.0188 109.1274 109.1084 109.549 109.5862 106.2226 108.4377 108.3741 114.4719 109.301 108.8495 107.3192 110.4608 105.0871 108.8429 111.1184 110.6903 110.4811 110.9479 111.5625 110.9869 107.7986 107.5794 107.7943 122.9029 112.1018 124.9937 117.8981 122.1554 119.946 120.0429 118.5563 121.4008 119.795 119.1968 121.0081 119.9877 119.9553 120.057 120.1847 119.8595 119.9557 120.0436 119.9882 119.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 10 10 10 27 27 27 4 4 4 27 27 27 3 3 3 8 8 8 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 2 2 13 13 16 16 13 13 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 13 13 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 35 36 2 14 5 8 20 5 8 20 11 33 34 11 33 34 6 21 22 6 21 22 6 21 22 28 29 30 28 29 30 28 29 30 7 23 24 7 23 24 7 23 24 9 25 26 9 25 26 9 25 26 12 31 32 12 31 32 12 31 32 37 38 39 37 38 39 37 38 39 1 35 36 1 35 36 1 35 36 15 16 15 16 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 18 44 18 44 17 44 17 88.0192 -152.0556 -33.7022 1.6637 -178.781 172.241 -63.1971 55.8493 -57.4985 67.0634 -173.8902 -157.4246 -38.8784 80.8456 72.7081 -168.7457 -49.0217 -64.5718 58.0006 172.9312 169.3392 -68.0884 46.8422 50.7251 173.2975 -71.7719 -64.782 175.4742 55.3741 58.7774 -60.9665 178.9334 177.2701 57.5262 -62.5739 175.6095 -62.6546 52.9826 53.5672 175.3031 -69.0597 -62.4691 59.2668 174.904 178.5584 -59.5334 56.4367 56.9175 178.8258 -65.2041 -59.5904 62.3178 178.2879 179.4954 -58.3535 57.3104 57.5159 179.667 -64.6691 -58.0844 64.0667 179.7306 -59.8807 179.9064 59.6724 178.2047 57.9918 -62.2422 62.0364 -58.1765 -178.4105 -177.7033 66.07 -57.0793 64.339 -51.8877 -175.037 -52.5882 -168.8149 68.0358 -178.8639 1.3576 0.6804 -179.0981 -179.8278 0.1711 -0.0442 179.9547 179.7893 -0.2706 0.0153 179.9553 0.0595 -179.9555 -179.9393 0.0456 -0.0018 180.0004 -179.9408 0.0614 -0.0461 179.9634 179.969 -0.0215 0.0172 -179.9924 -179.985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 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5.189734 5.864242 4.841877 3.835056 6.202930 6.877110 3.252016 5.520212 5.984442 4.947495 6.555016 5.836071 2.473138 3.091347 0.000000 2.123349 2.401038 2.682874 4.160606 5.005078 5.189139 6.373190 4.931428 7.033658 2.189216 1.104904 8.348583 2.562883 4.010832 4.969934 4.768498 6.311916 6.154976 6.815689 4.552850 4.941965 6.040950 5.656037 4.336661 6.250819 7.226028 2.593784 5.011047 5.989198 4.785928 7.394162 6.438747 3.094526 2.570437 1.811494 0.000000 9.945583 10.507471 6.907577 6.714955 5.315441 4.281100 2.844312 7.844889 2.197823 8.277104 8.481977 1.106531 10.795618 12.216221 13.239832 12.680393 14.581195 14.077039 14.970223 7.030608 5.170216 5.550347 4.809288 4.482354 2.613847 3.168475 6.765823 7.808863 7.994608 8.818581 3.108166 2.547616 8.616822 9.069775 8.044091 8.277078 0.000000 10.376276 11.284843 7.600983 7.371684 6.093326 4.780207 3.540706 8.639929 2.204946 8.854317 8.984019 1.105694 11.388874 12.728909 13.866839 13.008008 15.147370 14.367787 15.381039 7.427720 6.241148 6.288068 4.931578 4.962196 3.817694 3.819499 7.672547 8.810339 8.724179 9.550455 2.529999 2.531639 9.013192 9.772400 8.358043 8.942181 1.787440 0.000000 10.492220 11.270109 7.268273 6.739834 5.306514 4.285908 2.843317 7.795126 2.198371 8.629985 9.054499 1.106603 11.448971 12.828739 13.929559 13.176405 15.239124 14.556116 15.531148 6.863172 5.437772 5.228577 4.478296 4.832741 3.159640 2.616787 7.319868 7.916536 7.710184 8.795142 2.549118 3.108780 8.770311 9.442658 8.583410 9.044542 1.785676 1.787449 0.000000 4.039545 2.541020 6.796166 7.960457 9.183670 9.779718 11.046335 7.906274 11.853575 5.630469 5.046240 13.165958 2.665085 2.167920 1.095041 3.439935 2.189707 3.923736 3.448713 8.290442 9.049167 10.020138 10.154887 9.081018 10.866294 11.767428 6.664363 7.845697 8.909574 7.180043 12.171657 11.297436 6.158950 4.980881 5.918537 4.859723 13.038327 13.795794 13.806852 0.000000 2.410591 4.019969 5.936118 6.924404 8.253730 8.402336 9.850594 7.369574 10.319221 4.547667 3.813059 11.810718 2.764166 2.173485 3.442943 1.093404 3.926982 2.185356 3.447134 6.662691 8.626531 9.051087 8.322478 7.701328 10.092347 10.575852 6.435319 7.888076 8.193588 6.640755 10.264886 9.757996 4.343696 4.603501 4.004092 4.502500 12.030444 12.244709 12.447901 4.331693 0.000000 5.826863 4.956372 9.021319 10.104912 11.434755 11.997828 13.339293 9.993051 14.084793 7.709910 7.115552 15.453688 4.668441 3.443335 2.174590 3.929006 1.095323 3.445040 2.181131 10.274259 11.408046 12.225899 12.245566 11.301943 13.245482 14.049849 9.027196 10.048000 10.914987 9.133945 14.303877 13.508609 7.999447 7.086708 7.845990 7.125436 15.394297 16.033243 16.100619 2.527169 5.022301 0.000000 4.830571 5.851388 8.382143 9.299384 10.691316 10.891981 12.355564 9.564494 12.807594 6.947671 6.290523 14.304584 4.719636 3.441484 3.924387 2.174790 3.444484 1.095425 2.179913 8.998867 11.066674 11.433959 10.760733 10.214325 12.608166 13.056193 8.851257 10.073566 10.328583 8.706940 12.706694 12.237801 6.689089 6.818121 6.511065 6.878970 14.539765 14.707204 14.939316 5.019153 2.519634 4.349377 0.000000 6.113534 6.197203 9.657764 10.653309 12.063956 12.459081 13.893047 10.685911 14.487462 8.222102 7.587709 15.942829 5.415190 3.923793 3.439184 3.441776 2.180868 2.180438 1.095898 10.559519 12.257605 12.822888 12.492503 11.767255 13.987855 14.599297 9.915466 10.989762 11.515698 9.768264 14.525358 13.903431 8.201397 7.807407 8.069323 7.907031 16.044223 16.424323 16.589417 4.357266 4.353474 2.512078 2.509882 0.000000 0.9181593 0.0900897 0.0868492 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= 226 226 226 226 226 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 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= 13530 NPrTT= 67635 LenC2= 10468 LenP2D= 32260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.05D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 226 226 227 227 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.347247439237 -828.503654435662 -0.156406996424 -828.649593558094 -0.145939122432 -827.564666423499 1.084927134595 -828.668134239292 -1.103467815794 -828.787800188052 -0.119665948760 -828.789179785837 -0.001379597785 -828.789578758029 -0.000398972192 -828.789675350891 -0.000096592863 -828.789684919117 -0.000009568226 -828.789585835322 0.000099083795 -828.789588056536 -0.000002221214 -828.789587130513 0.000000926023 -828.789588279080 -0.000001148567 -828.789588321143 -0.000000042063 -828.789588321682 -0.000000000539 -828.789588321738 -0.000000000056 -828.789588321780 -0.000000000042 -828.789588322 18 8.252064674425e+02 -4.598379571674e+03 1.610113430698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64968561e-01 -2.04126562e-01 5.00678337e-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 8 8 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 1 1 0.008257174 0.010040615 0.017251266 -0.006913711 -0.026801916 -0.064722786 0.006734483 -0.008638164 0.013608747 -0.005192050 0.000684166 -0.005226068 0.004787700 0.000127507 0.008413106 -0.000989517 0.001261454 -0.005411046 0.003242887 0.003173067 0.003856134 0.003779511 -0.002892377 0.003916857 -0.000983080 0.000596440 -0.000307902 -0.006513419 0.004929298 -0.003895085 -0.001551631 0.001364648 0.007486235 -0.002812212 0.004887397 0.002178840 0.010547320 0.020118177 0.048557864 -0.004868979 -0.002415669 -0.007393403 -0.000078710 -0.004178092 -0.009077734 -0.007739076 0.005267637 0.008724246 0.007318788 -0.004047126 -0.006079515 0.000060160 0.003909498 0.008608511 0.011189689 0.000067269 0.004715778 -0.001519247 0.001427304 -0.007796893 0.001828467 0.000524836 -0.002985638 -0.000407735 -0.000859555 0.001523828 -0.001034816 -0.001704495 0.002237467 -0.000612475 -0.001986138 -0.000635445 0.000425025 0.001127462 -0.002093426 -0.001399830 -0.001431960 0.001737925 -0.002935512 0.000339528 -0.005053323 -0.001980073 0.001751723 -0.008033705 -0.004717124 -0.004387462 0.003964491 0.007259513 -0.001840021 0.001252968 0.000289455 -0.001258902 0.000912616 0.000886600 -0.000097349 -0.001071761 -0.003866030 0.003946964 -0.002587801 -0.000349745 0.001737490 0.000599849 -0.006644812 -0.004428098 -0.004909686 -0.002836486 -0.001018634 -0.002372277 -0.000326090 0.000599130 -0.006871246 -0.002801621 0.005956628 0.002973968 -0.003607471 -0.005510056 0.002352745 -0.001592997 -0.000160827 -0.000909167 -0.000065206 -0.000377918 -0.000922222 0.003422684 -0.001518906 -0.002028946 0.000672984 0.001651100 0.003922713 0.003637215 0.000064326 0.001588922 0.064722786 0.008879583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.800512204862 -828.800525275422 -0.000013070559 -828.800525253723 0.000000021699 -828.800525290048 -0.000000036325 -828.800525299027 -0.000000008979 -828.800525300642 -0.000000001615 -828.800525300738 -0.000000000095 -828.800525300738 0.000000000000 -828.800525301 8 8.244722003364e+02 -4.564005047948e+03 1.593335465250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802493 -18.756128 -13.979680 -10.026482 -9.948057 -9.928316 -9.926117 -9.922430 -9.920098 -9.917242 -9.916554 -9.916469 -9.916133 -9.886755 -9.883321 -9.880945 -9.880305 -9.877726 -9.875632 -1.002539 -0.925367 -0.823834 -0.787977 -0.722426 -0.708262 -0.695199 -0.684901 -0.664041 -0.646597 -0.603363 -0.589648 -0.561037 -0.549829 -0.538591 -0.519018 -0.505743 -0.502568 -0.478936 -0.442086 -0.438847 -0.421934 -0.415938 -0.406418 -0.403165 -0.394812 -0.389460 -0.384379 -0.382589 -0.376237 -0.366900 -0.364934 -0.356314 -0.344700 -0.342729 -0.326719 -0.325543 -0.322343 -0.319885 -0.310578 -0.309524 -0.304266 -0.291195 -0.287942 -0.280490 -0.274376 -0.267399 -0.262296 -0.252811 -0.236854 -0.235940 -0.227501 -0.169163 -0.085718 -0.046239 0.003450 0.045058 0.078157 0.088334 0.092189 0.095534 0.099994 0.103605 0.109028 0.112194 0.120148 0.125135 0.128821 0.131846 0.136027 0.145765 0.149753 0.151864 0.155609 0.158116 0.158522 0.164114 0.167271 0.176577 0.178464 0.181173 0.186362 0.187304 0.194077 0.197789 0.201944 0.205195 0.209960 0.214822 0.218848 0.222862 0.229827 0.236098 0.242988 0.249917 0.255109 0.260915 0.265459 0.269262 0.273551 0.280636 0.281255 0.291493 0.298770 0.305707 0.308211 0.312897 0.319440 0.325345 0.326301 0.338988 0.344049 0.346125 0.354766 0.361569 0.364683 0.368142 0.372037 0.379080 0.381114 0.386351 0.390594 0.395111 0.403932 0.404943 0.414594 0.416468 0.427432 0.435692 0.453432 0.460338 0.464441 0.466997 0.479939 0.484070 0.492387 0.503219 0.508744 0.526561 0.534819 0.538146 0.558756 0.585552 0.604026 0.618370 0.629692 0.656512 0.671963 0.694528 0.704328 0.729869 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13239 0.85929 0.94765 0.90629 0.99468 1.24619 1.17608 0.19812 0.46332 0.36028 1.13252 0.85916 0.97387 0.85992 1.28473 1.03099 1.06135 0.42716 0.38583 0.24431 1.15933 0.83104 0.82843 0.76783 0.92571 1.13956 0.98474 0.11936 0.40459 0.15592 1.17441 0.81413 0.73230 0.54990 0.84028 0.82100 0.90814 0.02661 0.00669 0.18031 1.17432 0.81414 0.72428 0.63415 0.86729 0.88910 0.89546 0.10464 0.13898 0.18748 1.17429 0.81422 0.72370 0.61330 0.88106 0.88387 0.89225 0.08423 0.13196 0.15502 1.17432 0.81424 0.72486 0.61136 0.87489 0.88000 0.89411 0.09949 0.10479 0.16936 1.17427 0.81428 0.72498 0.69381 0.91766 0.87728 0.90779 0.23205 0.15709 0.21853 1.17431 0.81428 0.72454 0.60704 0.87051 0.88072 0.89739 0.08456 0.13306 0.17223 1.17432 0.81427 0.73481 0.61212 0.81387 0.88751 0.93654 0.05459 0.11923 0.22091 1.17447 0.81404 0.75113 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0.27372 0.51098 0.28011 0.51047 0.21953 0.51194 0.21688 0.51532 0.25155 0.51542 0.25357 0.51542 0.25248 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 O O 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 H H -0.284300 -0.259848 -0.316516 -0.053771 -0.429825 -0.353914 -0.347420 -0.717759 -0.358627 -0.368181 -0.299169 -0.696179 0.189250 0.220389 -0.342469 -0.338517 -0.219348 -0.217462 -0.222658 0.203316 0.186559 0.195192 0.179275 0.221899 0.185572 0.182175 0.246218 0.206134 0.215775 0.226854 0.194201 0.196705 0.217871 0.224917 0.238132 0.224816 0.209537 0.214843 0.208907 0.269995 0.271176 0.233135 0.231016 0.232101 0.00000 1.59673211e-01 -3.42114251e-01 5.69837611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4058 -0.8696 1.4484 1.7374 -100.1057 -118.1962 -114.8809 1.7202 4.8365 0.4801 10.9552 -7.1353 -3.8200 1.7202 4.8365 0.4801 282.6254 20.7054 1.1630 13.5665 -17.1042 10.1096 44.2433 7.0605 -3.8911 9.0435 -14112.9413 -1224.9326 -601.0203 222.8600 69.1052 189.4950 -85.5066 117.5114 -66.8983 -2842.2133 -2486.7588 -308.6947 8.4574 3.0204 69.5632 0 -828.8005253 5.432E-9 1.378E-5 8.1449427,-5.3048894,-2.8400533,1.2789152,3.5958,0.3569503 C01 [X(C16H25N1O2)] 0.1596732 -0.3421143 0.5698376 @ -0.000064487 0.000008695 0.000046419 -0.000007761 -0.000012754 -0.000039514 0.000007577 0.000042771 -0.000016897 -0.000027802 -0.000041677 0.000022067 0.000014440 -0.000005561 -0.000002424 -0.000001634 0.000019924 0.000008051 0.000005697 -0.000011384 0.000000397 0.000000940 -0.000002305 0.000014702 -0.000004311 0.000001525 -0.000003422 0.000034115 -0.000026244 0.000006125 0.000042635 0.000008415 -0.000013336 -0.000002930 0.000001841 -0.000009077 0.000063050 0.000004709 -0.000004240 -0.000010176 -0.000001245 0.000003650 -0.000002128 -0.000001345 -0.000010072 -0.000009852 0.000005861 0.000001250 -0.000001824 0.000003159 0.000009000 0.000000630 0.000004882 -0.000001390 0.000000737 0.000004516 0.000002105 -0.000001011 0.000001222 0.000005530 -0.000002363 -0.000005842 -0.000006849 0.000008993 -0.000001349 0.000002682 -0.000005325 0.000002250 0.000000728 0.000000974 -0.000015453 -0.000002918 -0.000002319 -0.000001545 -0.000002984 -0.000004689 -0.000004070 -0.000002700 0.000004512 -0.000000872 -0.000014886 -0.000001885 -0.000003156 0.000001365 0.000000834 -0.000001097 -0.000000283 -0.000005706 0.000005807 0.000005864 -0.000001216 -0.000002616 -0.000004078 -0.000000770 -0.000002526 -0.000007248 -0.000001173 0.000013902 0.000007116 -0.000008713 0.000001440 0.000003006 -0.000012418 -0.000002647 0.000001218 0.000001578 0.000006262 0.000007996 -0.000001559 -0.000005677 -0.000006444 0.000001708 -0.000004887 -0.000005673 -0.000000278 -0.000006098 -0.000007074 0.000001390 0.000000807 0.000004503 -0.000003619 0.000005823 0.000001191 0.000000364 0.000001410 0.000001786 -0.000002455 0.000008585 0.000001998 -0.000001768 0.000006545 0.000002758 238.17669999999987 AuxInfo=1/0/N:12,8,9,7,19,6,17,18,5,15,16,10,11,4,14,13,3,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s4;s7;s3;s1s10;s9;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000278557 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:12,8,9,7,19,6,17,18,5,15,16,10,11,4,14,13,3,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s4;s7;s3;s1s10;s9;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30267.inp" -scrdir="/scratch/" chk=000278557-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278557 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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| 0.000264 0.000070 0.080643 0.026087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.679964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.3968891889 240 556 240 72 72 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 0 238.17669999999987 AuxInfo=1/0/N:12,8,9,7,19,6,17,18,5,15,16,10,11,4,14,13,3,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s4;s7;s3;s1s10;s9;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335434 0.000000 3.769057 4.366944 0.000000 4.985739 5.646836 1.487713 0.000000 6.202752 6.756237 2.474761 1.548391 0.000000 6.418668 7.289904 3.062415 2.595241 1.544042 0.000000 7.806306 8.519049 4.434530 3.969581 2.575789 1.544955 0.000000 5.558304 5.829412 2.545895 1.553419 2.556770 3.948978 5.129508 0.000000 8.404040 9.334908 5.451348 5.176058 3.960354 2.581420 1.546007 6.484585 0.000000 2.489651 3.376220 1.475357 2.527990 3.846016 4.378657 5.823862 3.132492 6.718197 0.000000 1.491155 2.756353 2.446069 3.798557 4.850823 5.011751 6.355365 4.613121 6.992760 1.539452 0.000000 9.844902 10.633242 6.825481 6.513404 5.152817 3.960550 2.577089 7.704928 1.544115 8.152100 8.410370 0.000000 1.400030 1.257538 4.498395 5.740047 6.969101 7.374162 8.709737 6.039661 9.418513 3.246928 2.455101 10.803182 0.000000 2.399743 2.441370 5.865094 7.010350 8.323382 8.721558 10.101248 7.209121 10.765600 4.506281 3.776786 12.181234 1.492186 0.000000 3.702582 2.886274 6.887124 8.027590 9.325610 9.837900 11.175274 8.051946 11.910388 5.590587 4.945623 13.283034 2.494685 1.419424 0.000000 2.776139 3.714040 6.413381 7.456088 8.811830 9.080412 10.515202 7.751414 11.063968 4.993257 4.266206 12.532820 2.548612 1.419314 2.457750 0.000000 4.850246 4.295145 8.187938 9.274679 10.621844 11.121167 12.491128 9.254677 13.193778 6.834142 6.202873 14.591001 3.797120 2.450597 1.409665 2.833685 0.000000 4.187027 4.888318 7.794703 8.785931 10.175067 10.458975 11.906108 8.995020 12.437347 6.355770 5.677121 13.913725 3.831904 2.448540 2.828966 1.410939 2.452430 0.000000 5.044561 5.122782 8.586757 9.613781 11.006537 11.402809 12.826193 9.680631 13.436612 7.162142 6.509991 14.883990 4.319359 2.827895 2.446705 2.450027 1.415719 1.415481 0.000000 4.996140 6.071024 2.092203 1.110464 2.167393 2.754358 4.229259 2.174433 5.236883 2.721135 3.944729 6.660553 5.935227 7.082716 8.212418 7.317054 9.377552 8.606137 9.553912 0.000000 6.418780 6.603997 2.690496 2.175884 1.112320 2.184668 2.775470 2.851186 4.237518 4.125645 5.027456 5.241715 7.011525 8.431281 9.317862 9.080839 10.664104 10.458481 11.182203 3.080521 0.000000 7.105715 7.661487 3.423674 2.172126 1.108802 2.181953 2.843682 2.676793 4.267484 4.678652 5.822645 5.307628 7.861858 9.168365 10.155636 9.618973 11.422339 10.949319 11.784934 2.562555 1.775025 0.000000 6.566875 7.736043 3.503356 2.861324 2.176930 1.110566 2.179921 4.210363 2.801891 4.600689 5.272833 4.246583 7.651059 8.901041 10.100659 9.093676 11.317300 10.430857 11.467780 2.570501 3.096912 2.503032 0.000000 5.666557 6.575216 2.668585 2.779724 2.170060 1.107130 2.188751 4.268002 2.835227 3.897428 4.229763 4.268785 6.639807 8.000301 9.128676 8.371589 10.418233 9.763597 10.704008 2.978335 2.564776 3.087439 1.775545 0.000000 7.907479 8.331466 4.513636 4.237686 2.816423 2.180201 1.110655 5.281138 2.179470 5.959427 6.421323 2.799930 8.673158 10.118458 11.098024 10.668630 12.455265 12.075677 12.903951 4.744474 2.557402 3.205406 3.095949 2.534575 0.000000 8.574396 9.264961 5.040833 4.272757 2.797968 2.185091 1.110847 5.205097 2.179070 6.432209 7.150276 2.803817 9.463738 10.839580 11.902109 11.243008 13.208985 12.620187 13.540031 4.488286 3.061023 2.613002 2.548198 3.104353 1.776053 0.000000 4.118089 4.181966 1.030501 2.092155 2.674641 3.373593 4.509068 2.835623 5.603981 2.091134 2.779141 6.849313 4.593147 6.040374 6.913941 6.782912 8.275031 8.166339 8.828881 2.968245 2.444867 3.656073 4.068466 2.943619 4.331900 5.147230 0.000000 5.918994 5.768255 2.860773 2.202862 2.803160 4.297063 5.278347 1.107457 6.722457 3.570197 4.929859 7.820471 6.203840 7.438086 8.140113 8.157020 9.393597 9.408307 9.969779 3.102040 2.649807 2.964653 4.794987 4.576162 5.201507 5.360442 2.738278 0.000000 6.523063 6.902674 3.494886 2.205992 2.825031 4.204431 5.252064 1.106332 6.624454 4.110552 5.605874 7.772460 7.058735 8.166056 9.020503 8.620685 10.174367 9.822439 10.540491 2.507429 3.267439 2.490721 4.306906 4.761309 5.518883 5.099086 3.843479 1.789932 0.000000 5.032442 5.311746 2.801902 2.211875 3.526983 4.788004 6.086423 1.105620 7.364343 2.824564 4.351515 8.657190 5.424586 6.457692 7.266870 6.963792 8.400554 8.140216 8.793113 2.547493 3.843543 3.723448 4.945469 4.957743 6.262835 6.226671 3.190543 1.790062 1.786754 0.000000 8.527283 9.693980 5.713065 5.311090 4.241192 2.810850 2.178240 6.639527 1.109346 6.869004 7.191344 2.182041 9.644966 10.920089 12.136001 11.084634 13.367536 12.423565 13.500819 5.140331 4.766150 4.428755 2.573790 3.165382 3.093355 2.530816 6.049511 7.042953 6.679251 7.461783 0.000000 7.849244 8.800893 5.248390 5.278147 4.250367 2.802309 2.177851 6.695607 1.109152 6.422130 6.460242 2.182374 8.864286 10.197980 11.342414 10.494077 12.616889 11.862403 12.855682 5.359395 4.458195 4.800056 3.110611 2.602489 2.535072 3.092801 5.368935 6.920271 7.001665 7.487515 1.774362 0.000000 2.768563 4.150213 2.104349 2.636527 4.061088 4.508312 6.036373 3.234423 6.859071 1.105890 2.172173 8.352566 3.736588 4.755821 5.946851 4.947968 7.061327 6.245036 7.190140 2.373002 4.596747 4.745491 4.460816 4.152722 6.360971 6.559537 2.976706 3.959305 4.014534 2.802772 6.831673 6.634127 0.000000 2.670711 2.897074 2.186029 3.031722 4.411212 5.208278 6.604372 3.087556 7.625430 1.113819 2.172204 9.010931 2.956296 4.152567 5.043907 4.829577 6.293354 6.123036 6.756400 3.381229 4.540381 5.143126 5.497564 4.818030 6.643763 7.136787 2.461370 3.347950 4.108611 2.517080 7.827709 7.375413 1.788005 0.000000 2.070652 3.741336 2.760149 3.998312 4.878898 4.706365 6.022589 5.086443 6.443032 2.190971 1.100057 7.887853 3.286769 4.440797 5.708155 4.662865 6.880831 6.043929 7.024230 3.946795 5.189734 5.864242 4.841877 3.835056 6.202930 6.877110 3.252016 5.520212 5.984441 4.947495 6.555015 5.836071 2.473138 3.091347 0.000000 2.123349 2.401038 2.682874 4.160606 5.005078 5.189139 6.373190 4.931428 7.033658 2.189216 1.104904 8.348582 2.562883 4.010832 4.969935 4.768499 6.311916 6.154976 6.815689 4.552849 4.941964 6.040949 5.656037 4.336660 6.250818 7.226028 2.593784 5.011047 5.989197 4.785928 7.394161 6.438747 3.094526 2.570437 1.811495 0.000000 9.945583 10.507472 6.907577 6.714955 5.315441 4.281100 2.844313 7.844889 2.197823 8.277105 8.481977 1.106531 10.795618 12.216221 13.239832 12.680393 14.581195 14.077039 14.970223 7.030608 5.170217 5.550347 4.809288 4.482354 2.613848 3.168476 6.765823 7.808863 7.994609 8.818582 3.108166 2.547616 8.616822 9.069775 8.044091 8.277078 0.000000 10.376276 11.284843 7.600982 7.371684 6.093326 4.780207 3.540706 8.639929 2.204947 8.854317 8.984020 1.105695 11.388873 12.728908 13.866839 13.008008 15.147369 14.367787 15.381038 7.427720 6.241148 6.288068 4.931578 4.962196 3.817695 3.819500 7.672547 8.810339 8.724179 9.550455 2.529999 2.531639 9.013193 9.772400 8.358043 8.942181 1.787440 0.000000 10.492220 11.270109 7.268272 6.739834 5.306514 4.285908 2.843317 7.795126 2.198371 8.629985 9.054500 1.106603 11.448971 12.828739 13.929559 13.176406 15.239124 14.556116 15.531148 6.863172 5.437773 5.228577 4.478296 4.832741 3.159640 2.616788 7.319868 7.916536 7.710185 8.795143 2.549118 3.108780 8.770312 9.442658 8.583410 9.044541 1.785676 1.787449 0.000000 4.039545 2.541020 6.796166 7.960458 9.183670 9.779718 11.046335 7.906275 11.853575 5.630469 5.046240 13.165958 2.665086 2.167921 1.095041 3.439935 2.189706 3.923736 3.448713 8.290442 9.049167 10.020138 10.154888 9.081018 10.866294 11.767428 6.664363 7.845697 8.909574 7.180043 12.171657 11.297436 6.158949 4.980882 5.918537 4.859724 13.038327 13.795795 13.806853 0.000000 2.410591 4.019969 5.936118 6.924404 8.253730 8.402336 9.850594 7.369574 10.319220 4.547667 3.813058 11.810717 2.764166 2.173485 3.442943 1.093404 3.926982 2.185357 3.447134 6.662690 8.626531 9.051086 8.322478 7.701328 10.092347 10.575852 6.435319 7.888076 8.193588 6.640754 10.264886 9.757996 4.343695 4.603501 4.004091 4.502500 12.030444 12.244709 12.447901 4.331694 0.000000 5.826863 4.956371 9.021318 10.104911 11.434755 11.997828 13.339293 9.993050 14.084792 7.709910 7.115551 15.453687 4.668441 3.443336 2.174590 3.929006 1.095323 3.445040 2.181131 10.274258 11.408045 12.225898 12.245566 11.301942 13.245481 14.049849 9.027195 10.048000 10.914986 9.133945 14.303876 13.508608 7.999446 7.086708 7.845989 7.125436 15.394297 16.033243 16.100618 2.527168 5.022301 0.000000 4.830571 5.851388 8.382143 9.299384 10.691316 10.891982 12.355564 9.564494 12.807594 6.947672 6.290522 14.304584 4.719636 3.441483 3.924387 2.174789 3.444484 1.095424 2.179913 8.998868 11.066673 11.433959 10.760734 10.214325 12.608166 13.056194 8.851257 10.073566 10.328583 8.706940 12.706694 12.237801 6.689089 6.818122 6.511065 6.878970 14.539765 14.707204 14.939316 5.019153 2.519634 4.349377 0.000000 6.113534 6.197202 9.657765 10.653309 12.063956 12.459081 13.893047 10.685911 14.487462 8.222102 7.587708 15.942828 5.415190 3.923793 3.439184 3.441776 2.180868 2.180437 1.095898 10.559519 12.257604 12.822887 12.492503 11.767255 13.987854 14.599298 9.915466 10.989762 11.515698 9.768264 14.525357 13.903431 8.201396 7.807407 8.069323 7.907031 16.044223 16.424322 16.589417 4.357266 4.353475 2.512078 2.509882 0.000000 C16H25NO2 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 0 238.17669999999987 AuxInfo=1/0/N:12,8,9,7,19,6,17,18,5,15,16,10,11,4,14,13,3,2,1/E:(7,8)(10,11)/CRV:5.3,7.3,8.3,10.3,11.3,15.3,16.3,18.1/rA:44OO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s4;s7;s3;s1s10;s9;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9181594 0.0900897 0.0868492 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= 13530 NPrTT= 67635 LenC2= 10468 LenP2D= 32260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.05D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 225 225 226 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.369811915357 -828.514599426740 -0.144787511383 -828.595691619172 -0.081092192433 -827.848668305496 0.747023313676 -828.732418230701 -0.883749925204 -828.780199286587 -0.047781055886 -828.799461421145 -0.019262134558 -828.800050885949 -0.000589464805 -828.800140979915 -0.000090093965 -828.800162729830 -0.000021749915 -828.800389099377 -0.000226369547 -828.800390947932 -0.000001848555 -828.800389937524 0.000001010409 -828.800391222893 -0.000001285369 -828.800391284409 -0.000000061515 -828.800391285884 -0.000000001475 -828.800391285937 -0.000000000053 -828.800391285970 -0.000000000034 -828.800391286 18 8.244728175006e+02 -4.564006036007e+03 1.593335938032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194722 IEndB= 194722 NGot= 402653184 MDV= 402532943 LenX= 402532943 LenY= 402474902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.48D+02 1.10D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 9.50D+01 2.18D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.38D-01 6.99D-02. 131 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.80D-05 5.87D-04. 66 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.29D-08 1.29D-05. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 8.17D-13 8.51D-08. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 4.97D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 599 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.157 4.575 143.781 -7.283 16.235 162.342 381.124 4.375 225.812 -13.916 56.618 332.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3452.600S 2018-03-25T09:58:39.000+02:00 -18.80250 -18.75613 -13.97971 -10.02648 -9.94806 -9.92830 -9.92610 -9.92244 -9.92009 -9.91723 -9.91655 -9.91646 -9.91613 -9.88674 -9.88331 -9.88092 -9.88029 -9.87770 -9.87562 -1.00254 -0.92537 -0.82384 -0.78797 -0.72241 -0.70826 -0.69519 -0.68490 -0.66404 -0.64659 -0.60336 -0.58965 -0.56103 -0.54983 -0.53859 -0.51902 -0.50574 -0.50257 -0.47893 -0.44208 -0.43885 -0.42193 -0.41594 -0.40642 -0.40316 -0.39481 -0.38946 -0.38437 -0.38259 -0.37621 -0.36689 -0.36493 -0.35631 -0.34470 -0.34272 -0.32672 -0.32554 -0.32234 -0.31988 -0.31057 -0.30952 -0.30426 -0.29120 -0.28794 -0.28049 -0.27437 -0.26740 -0.26230 -0.25281 -0.23685 -0.23594 -0.22750 -0.16918 -0.08572 -0.04623 0.00345 0.04504 0.07816 0.08834 0.09219 0.09555 0.10000 0.10360 0.10904 0.11221 0.12016 0.12514 0.12884 0.13185 0.13603 0.14578 0.14977 0.15188 0.15561 0.15814 0.15853 0.16412 0.16728 0.17657 0.17847 0.18119 0.18637 0.18731 0.19408 0.19780 0.20195 0.20521 0.20997 0.21482 0.21885 0.22287 0.22984 0.23609 0.24300 0.24993 0.25512 0.26092 0.26547 0.26927 0.27356 0.28065 0.28126 0.29151 0.29878 0.30571 0.30821 0.31293 0.31946 0.32535 0.32632 0.33901 0.34406 0.34612 0.35477 0.36157 0.36468 0.36815 0.37205 0.37906 0.38114 0.38636 0.39060 0.39513 0.40394 0.40495 0.41459 0.41648 0.42744 0.43572 0.45343 0.46035 0.46446 0.46700 0.47994 0.48408 0.49241 0.50324 0.50876 0.52659 0.53483 0.53817 0.55880 0.58555 0.60405 0.61837 0.62971 0.65655 0.67198 0.69453 0.70433 0.72992 0.73921 0.75695 0.78131 0.79449 0.83204 0.85569 0.86367 0.87151 0.87846 0.90331 0.90517 0.91874 0.93460 0.94664 0.95483 0.95811 0.97119 0.98460 0.99653 1.00759 1.02186 1.03822 1.04167 1.05026 1.05280 1.06444 1.08707 1.08964 1.09492 1.09968 1.11757 1.12791 1.15143 1.16206 1.16618 1.17922 1.18836 1.21145 1.22779 1.24102 1.24928 1.26935 1.27820 1.32377 1.33618 1.36549 1.47872 1.50788 1.54233 1.70017 1.76938 22.26924 22.47716 22.48141 22.51704 22.54599 22.56909 22.58210 22.60486 22.62640 22.64085 22.65658 22.65886 22.67220 22.68002 22.70038 22.76442 31.51852 41.52275 41.56061 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 O O 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 H H -0.284320 -0.259872 -0.316610 -0.053367 -0.429813 -0.353791 -0.347226 -0.717658 -0.358614 -0.368276 -0.299292 -0.696105 0.189278 0.220532 -0.342448 -0.338627 -0.219378 -0.217482 -0.222686 0.203240 0.186497 0.195136 0.179205 0.221869 0.185496 0.182095 0.246225 0.206075 0.215731 0.226814 0.194174 0.196674 0.217918 0.224935 0.238180 0.224824 0.209502 0.214827 0.208872 0.269990 0.271212 0.233139 0.231013 0.232114 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 O O N C C C C C C C C C C C C C C C C -0.284320 -0.259872 -0.070385 0.149873 -0.048180 0.047282 0.020365 -0.069039 0.032235 0.074577 0.163712 -0.062903 0.189278 0.220532 -0.072458 -0.067415 0.013761 0.013531 0.009428 0.00000 1.63488877e-01 1.79996131e-01 -6.38753647e-01 2.66157299e+02 4.57541062e+00 1.43781293e+02 -7.28300595e+00 1.62347039e+01 1.62341842e+02 -18.5564 -4.1539 -0.0006 0.0006 0.0009 4.0080 13.0727 16.6175 23.7774 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 5.6470 16.5254 23.7370 35.3581 42.2003 63.7673 67.8644 87.2600 103.8395 118.3372 130.7757 147.6236 155.7451 199.8933 203.4880 227.3382 230.8244 254.0754 275.9346 321.6076 328.1954 362.8835 403.4432 414.1279 438.3247 444.9167 479.5681 501.3391 533.5891 614.0747 654.6847 664.1809 679.4459 701.5301 723.4642 749.8849 754.6750 795.4400 812.9182 825.7359 852.7323 864.8403 890.3390 910.5118 925.6703 934.9855 954.6998 990.4045 995.1023 996.0376 1003.8515 1008.4492 1019.2582 1044.6242 1048.1887 1061.0294 1068.7127 1075.2062 1075.5616 1086.6162 1117.4182 1119.7112 1160.7086 1173.4668 1177.1389 1181.2503 1196.1837 1229.5159 1235.4507 1245.4067 1261.2190 1277.6882 1282.3725 1286.8544 1293.6887 1312.5624 1314.2999 1319.5891 1343.2685 1349.6066 1352.7450 1378.4006 1383.2968 1388.3858 1389.7692 1438.0519 1442.1846 1448.8769 1461.0393 1463.6313 1469.5268 1472.3580 1476.0000 1476.8003 1477.5390 1481.3366 1486.2266 1488.3962 1584.2450 1611.0599 1620.2807 2916.5977 2943.3487 2948.3553 2960.4010 2966.0070 2967.1918 2971.0202 2971.0995 2989.6069 3007.5777 3020.2166 3028.0615 3037.4661 3045.9381 3063.5322 3067.7655 3069.2347 3069.8444 3125.0162 3129.4712 3142.1255 3154.7953 3166.8491 3178.9825 3423.8277 4.5902 4.2485 3.7075 3.3740 2.1857 4.6312 2.8034 2.9122 3.1401 2.1875 2.3370 2.9110 3.7118 1.7205 3.8216 1.1277 1.4722 3.3185 2.9486 4.4362 3.8911 3.3319 2.8258 3.5512 3.1097 3.7987 2.8595 3.3624 3.1505 6.4341 2.6559 2.3154 5.0733 1.6055 1.0686 1.1907 2.6369 2.1690 1.5823 1.2830 1.7841 1.2448 1.9710 2.6955 2.1493 1.3709 1.4213 6.2537 3.6793 1.3861 1.4446 1.3278 2.9639 2.5610 2.7392 2.3332 3.1967 1.4788 2.1224 1.7989 2.3242 3.2362 2.4320 1.0577 1.7586 1.1666 1.4785 1.4593 1.3211 3.5280 1.3236 1.0553 1.1988 1.2137 1.1548 1.2439 1.3060 1.3570 1.2543 1.5529 1.6851 1.2797 1.3069 1.2191 10.1710 2.2354 1.1456 1.1020 1.0949 1.0677 1.0706 1.0656 1.0429 1.0798 2.2601 1.0738 1.0863 1.0906 6.7740 6.1862 9.2612 1.0686 1.0638 1.0599 1.0659 1.0470 1.0575 1.0513 1.0557 1.0963 1.0948 1.1024 1.0693 1.0824 1.1016 1.0993 1.1007 1.0993 1.0992 1.1061 1.0855 1.0892 1.0939 1.0980 1.0975 1.0738 0.0001 0.0007 0.0012 0.0025 0.0023 0.0111 0.0076 0.0131 0.0199 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