Gaussian 09 GINC-KIMIK2077 CBGUSER 000257530 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:18,15,14,19,20,16,17,4,5,6,8,9,7,3,12,10,13,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3s6;s1;s3;s8;s2s9s10;s10;s2s12;s7;s9;s12;s13;s14;s16;s17s19;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23817.inp" -scrdir="/scratch/" chk=000257530.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 000257530 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 5 6 8 11 13 30 4 7 9 21 5 22 23 24 25 7 26 27 14 10 28 29 11 15 11 12 13 16 17 18 31 32 33 19 34 20 35 36 37 38 20 39 40 1.4957 1.4889 1.4913 1.4227 1.4005 1.0009 1.5418 1.5125 1.519 1.1232 1.5369 1.1055 1.1074 1.1146 1.1108 1.5144 1.1132 1.1165 1.34 1.4921 1.1173 1.1197 1.4681 1.3383 1.3889 1.4484 1.4353 1.4074 1.4101 1.491 1.0924 1.0791 1.0796 1.3848 1.0876 1.3835 1.0839 1.0995 1.0971 1.0992 1.4195 1.0877 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 11 11 13 4 4 4 7 7 9 3 3 3 5 5 22 1 1 1 4 4 24 1 1 1 7 7 26 3 3 6 1 1 1 10 10 28 3 3 11 8 8 11 2 2 9 10 10 13 2 2 12 7 7 18 9 9 32 12 12 19 13 13 20 14 14 14 36 36 37 16 16 20 17 17 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 6 8 8 13 30 30 7 9 21 9 21 21 5 22 23 22 23 23 4 24 25 24 25 25 7 26 27 26 27 27 6 14 14 10 28 29 28 29 29 11 15 15 11 12 12 9 10 10 13 16 16 12 17 17 18 31 31 32 33 33 19 34 34 20 35 35 36 37 38 37 38 38 20 39 39 19 40 40 112.9711 113.5193 113.0851 108.6136 124.9385 126.3555 110.1852 110.0093 107.6906 112.4241 108.4306 107.9485 111.8604 110.166 108.8314 109.7985 109.9496 106.0649 115.1123 105.4602 110.4026 109.3987 109.5419 106.5134 115.6028 108.0982 106.6947 110.7648 108.8733 106.346 115.1123 123.9732 120.902 119.6327 108.0506 105.3069 108.7317 108.7633 105.4664 117.7914 121.1989 121.0042 130.4895 122.1593 107.3262 118.6096 109.126 132.2637 107.4524 133.7116 118.836 107.4775 130.3527 122.1685 125.7621 120.4388 113.7991 123.5367 123.6744 112.7701 118.9177 119.9456 121.1368 117.1148 120.9901 121.8951 110.7086 113.2781 110.8738 107.502 107.2806 106.922 121.3954 120.069 118.5356 121.5674 119.8854 118.5472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 30 30 11 11 30 30 7 7 7 9 9 9 21 21 21 4 4 9 9 21 21 4 4 7 7 21 21 3 3 3 22 22 22 23 23 23 1 1 26 26 27 27 3 3 6 6 1 1 28 28 29 29 3 3 15 15 3 3 11 11 8 8 12 12 8 8 11 11 10 10 16 16 10 10 13 13 2 2 12 12 7 7 7 31 31 31 12 12 34 34 13 13 35 35 16 16 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 13 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 14 14 14 14 10 10 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 24 25 4 24 25 7 26 27 7 26 27 10 28 29 10 28 29 9 10 9 10 12 17 12 17 5 22 23 5 22 23 5 22 23 6 14 6 14 6 14 11 15 11 15 11 15 1 24 25 1 24 25 1 24 25 3 14 3 14 3 14 18 31 18 31 11 12 11 12 11 12 2 10 2 10 32 33 32 33 2 9 2 9 13 16 13 16 2 17 2 17 19 34 19 34 20 35 20 35 36 37 38 36 37 38 20 39 20 39 19 40 19 40 17 40 17 40 18.7216 -101.9564 143.3653 -111.7394 127.5825 12.9043 -52.3092 -177.0733 68.902 78.3702 -46.3938 -160.4186 80.6753 -44.3517 -156.6848 -49.7289 -174.7559 72.911 179.7969 -0.4691 3.1105 -177.1555 0.6735 -179.7529 177.3006 -3.1259 -58.7781 178.8013 62.9066 65.7219 -56.6987 -172.5934 -176.8659 60.7135 -55.1813 26.7007 -152.0231 -96.3988 84.8774 144.332 -34.3918 -106.1353 74.7067 17.0628 -162.0952 136.613 -42.545 35.5583 154.0582 -89.5343 158.1885 -83.3116 33.0959 -85.4805 33.0194 149.4269 27.9393 -153.2942 151.3121 -29.9214 -92.0912 86.6753 -0.3857 179.6375 -179.0388 0.9843 -32.7947 149.2677 91.9073 -86.0304 -153.7251 28.3372 -129.9363 50.4034 49.2234 -130.4369 0.0181 -178.2923 -179.1128 2.5768 -178.1008 1.5836 0.0703 179.7547 178.6988 -1.3168 0.3417 -179.6739 -0.6261 179.7578 179.3867 -0.2294 -179.8152 0.1553 0.1678 -179.8617 -179.3666 0.5887 0.1529 -179.8918 105.5349 -15.3051 -135.5156 -74.4869 164.6732 44.4626 -0.043 179.9471 179.9869 -0.023 -0.0213 179.9762 -179.9761 0.0214 -0.0332 179.9693 179.9765 -0.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11913 LenP2D= 39131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.57D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00131 0.00390 0.00685 0.01021 0.01069 0.01280 0.01306 0.01655 0.01693 0.01716 0.01759 0.01797 0.01971 0.02031 0.02073 0.02130 0.02143 0.02190 0.02493 0.02502 0.02821 0.02908 0.02983 0.03078 0.03215 0.03549 0.03883 0.04685 0.05136 0.05197 0.05616 0.05878 0.06393 0.06757 0.06890 0.07087 0.07374 0.08129 0.08395 0.08559 0.09314 0.09859 0.10555 0.11229 0.11632 0.12565 0.15668 0.15780 0.15983 0.15992 0.15999 0.16000 0.16001 0.16002 0.16020 0.16067 0.16087 0.16667 0.18359 0.19615 0.22002 0.22073 0.22275 0.22664 0.23921 0.24143 0.24562 0.24865 0.25059 0.25334 0.25501 0.27322 0.28286 0.29683 0.29776 0.30384 0.31339 0.31655 0.31871 0.31986 0.32079 0.32231 0.32283 0.32524 0.32593 0.32882 0.32895 0.33114 0.33716 0.33775 0.33941 0.34080 0.34562 0.34911 0.35066 0.35098 0.35328 0.35497 0.35813 0.36072 0.36497 0.37128 0.40938 0.41365 0.41607 0.42480 0.44334 0.45795 0.47039 0.47625 0.48325 0.57273 0.58418 RFO step: Lambda=-3.51440787D-08. 1 2 0.00069554 0.00000053 0.00000062 0.00000035 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 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 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 2.81453 2.79609 2.77693 2.68376 2.62911 1.92352 2.94564 2.90088 2.91533 2.09255 2.93613 2.08902 2.09252 2.09808 2.09008 2.89542 2.08899 2.09828 2.56972 2.88853 2.09828 2.09732 2.78832 2.58984 2.66533 2.74460 2.71933 2.68677 2.66909 2.86049 2.08235 2.07074 2.07108 2.66116 2.07068 2.66450 2.07071 2.09290 2.08466 2.09446 2.69699 2.07064 2.07091 1.98208 2.02797 2.02174 1.92603 2.14836 2.19664 1.91822 1.94499 1.86030 1.99191 1.89769 1.84408 1.95219 1.91798 1.88638 1.91832 1.91754 1.86934 1.95902 1.92383 1.89132 1.90574 1.91353 1.86814 1.96193 1.90372 1.87711 1.93406 1.92321 1.86015 1.97759 2.17159 2.13391 2.10453 1.87490 1.87213 1.88109 1.87688 1.83755 2.11551 2.06453 2.10281 2.31073 2.10408 1.86620 2.05495 1.88427 2.34388 1.88511 2.32243 2.07564 1.86300 2.28317 2.13701 2.21927 2.05179 2.01201 2.11052 2.14474 2.02671 2.07589 2.10976 2.09753 2.04882 2.12424 2.11011 1.93742 1.96451 1.93072 1.89010 1.86167 1.87530 2.11342 2.09080 2.07896 2.11545 2.08507 2.08266 0.40370 -1.72475 2.51940 -2.00680 2.14794 0.10890 -1.08021 3.05067 1.03979 1.33301 -0.81930 -2.83018 1.16551 -0.99627 -2.96429 -1.22835 2.89306 0.92504 -3.13869 -0.00922 0.16118 -2.99253 0.01662 -3.11939 2.99454 -0.14146 -1.03707 3.11042 1.07602 1.18887 -0.94682 -2.98123 -3.09060 1.05690 -0.97751 0.38444 -2.77153 -1.81513 1.31208 2.41460 -0.74138 -1.63819 1.53074 0.54728 -2.56698 2.63127 -0.48299 0.63238 2.77110 -1.47052 2.76788 -1.37659 0.66497 -1.46256 0.67616 2.71773 0.63080 -2.49677 2.76604 -0.36152 -1.46267 1.69295 0.00297 -3.12078 3.12894 0.00519 -0.20264 3.02002 1.95621 -1.10431 -2.35376 0.86890 -2.65942 0.49828 0.45425 -2.67124 0.05060 -3.03607 -3.06386 0.13265 -3.07070 0.05590 -0.00207 3.12454 3.09117 -0.05382 0.01213 -3.13286 -0.01758 3.11900 3.12684 -0.01976 -3.12384 0.01660 0.01407 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0.00036 -0.00004 -0.00011 0.00192 0.00189 0.00195 0.00184 0.00182 0.00187 -0.00006 -0.00004 0.00001 0.00003 0.00005 -0.00002 0.00013 0.00006 0.00000 0.00006 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00007 0.00003 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00006 0.00002 0.00000 -0.00002 0.00005 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00005 0.00003 -0.00005 -0.00004 0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00004 -0.00004 -0.00001 -0.00004 0.00001 0.00004 0.00005 0.00001 -0.00004 -0.00001 -0.00004 0.00003 0.00004 0.00001 -0.00006 -0.00004 -0.00011 -0.00001 0.00013 0.00001 0.00003 -0.00001 0.00010 -0.00009 -0.00005 0.00009 -0.00005 0.00000 0.00008 -0.00008 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 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0.00002 0.00007 -0.00009 -0.00002 -0.00004 0.00002 0.00054 0.00057 0.00057 0.00028 0.00031 0.00031 -0.00001 0.00000 -0.00006 -0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00006 0.00000 0.00010 0.00002 0.00005 0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00006 0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00000 0.00000 0.00003 -0.00007 -0.00002 -0.00001 -0.00003 -0.00002 -0.00006 0.00006 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00011 0.00008 -0.00002 -0.00009 -0.00022 -0.00005 -0.00005 0.00014 -0.00003 0.00000 0.00001 -0.00009 0.00013 0.00002 -0.00010 -0.00004 -0.00005 0.00004 0.00013 -0.00012 -0.00006 -0.00012 0.00010 0.00006 0.00016 -0.00001 -0.00003 -0.00005 -0.00014 0.00006 0.00011 -0.00002 -0.00008 0.00009 -0.00017 -0.00008 0.00012 -0.00004 0.00008 -0.00005 0.00011 -0.00008 -0.00002 0.00006 -0.00003 -0.00007 0.00008 -0.00001 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00012 0.00013 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00041 0.00056 0.00058 0.00049 0.00063 0.00066 0.00018 0.00014 0.00009 0.00015 0.00011 0.00006 0.00062 0.00054 0.00056 0.00073 0.00065 0.00067 -0.00011 -0.00035 0.00214 0.00189 0.00033 -0.00005 -0.00201 -0.00239 0.00015 0.00010 0.00009 0.00022 0.00017 0.00017 0.00018 0.00013 0.00012 0.00045 0.00069 0.00029 0.00053 0.00039 0.00064 -0.00020 0.00021 -0.00014 0.00026 -0.00019 0.00021 -0.00055 -0.00069 -0.00063 -0.00047 -0.00061 -0.00055 -0.00047 -0.00061 -0.00055 -0.00055 -0.00078 -0.00048 -0.00072 -0.00053 -0.00076 -0.00040 -0.00006 -0.00014 0.00021 -0.00065 -0.00066 -0.00071 -0.00071 -0.00057 -0.00058 0.00014 0.00047 -0.00027 0.00006 -0.00019 -0.00032 0.00021 0.00008 0.00022 -0.00008 0.00023 -0.00008 -0.00003 0.00019 -0.00004 0.00018 -0.00018 0.00016 -0.00036 -0.00002 -0.00014 -0.00016 0.00009 0.00007 0.00035 0.00034 -0.00008 -0.00009 0.00246 0.00246 0.00252 0.00213 0.00213 0.00218 -0.00007 -0.00004 -0.00005 -0.00002 0.00010 0.00004 0.00011 0.00005 -0.00003 0.00003 -0.00006 0.00000 2.81459 2.79609 2.77703 2.68379 2.62916 1.92356 2.94561 2.90084 2.91533 2.09254 2.93619 2.08903 2.09251 2.09806 2.09006 2.89548 2.08899 2.09828 2.56974 2.88846 2.09826 2.09730 2.78830 2.58982 2.66527 2.74466 2.71930 2.68677 2.66909 2.86051 2.08236 2.07075 2.07108 2.66117 2.07068 2.66450 2.07071 2.09287 2.08468 2.09448 2.69700 2.07064 2.07091 1.98197 2.02806 2.02172 1.92594 2.14814 2.19659 1.91817 1.94513 1.86028 1.99192 1.89770 1.84400 1.95232 1.91799 1.88628 1.91828 1.91748 1.86938 1.95915 1.92372 1.89126 1.90563 1.91363 1.86820 1.96210 1.90371 1.87708 1.93401 1.92307 1.86021 1.97770 2.17156 2.13383 2.10462 1.87473 1.87206 1.88121 1.87683 1.83764 2.11546 2.06465 2.10274 2.31071 2.10413 1.86616 2.05488 1.88435 2.34386 1.88511 2.32240 2.07567 1.86304 2.28314 2.13700 2.21927 2.05174 2.01205 2.11052 2.14462 2.02685 2.07586 2.10977 2.09755 2.04882 2.12423 2.11012 1.93741 1.96449 1.93075 1.89012 1.86171 1.87525 2.11343 2.09082 2.07894 2.11545 2.08509 2.08264 0.40411 -1.72419 2.51998 -2.00631 2.14857 0.10956 -1.08004 3.05080 1.03988 1.33316 -0.81919 -2.83011 1.16613 -0.99573 -2.96373 -1.22762 2.89370 0.92570 -3.13880 -0.00957 0.16332 -2.99064 0.01694 -3.11944 2.99253 -0.14386 -1.03692 3.11052 1.07611 1.18909 -0.94665 -2.98106 -3.09042 1.05702 -0.97739 0.38489 -2.77085 -1.81484 1.31261 2.41499 -0.74075 -1.63839 1.53094 0.54714 -2.56671 2.63108 -0.48278 0.63183 2.77041 -1.47115 2.76741 -1.37720 0.66443 -1.46303 0.67555 2.71718 0.63025 -2.49755 2.76555 -0.36224 -1.46320 1.69219 0.00257 -3.12084 3.12880 0.00539 -0.20329 3.01936 1.95550 -1.10503 -2.35433 0.86832 -2.65928 0.49875 0.45397 -2.67118 0.05041 -3.03639 -3.06365 0.13273 -3.07048 0.05582 -0.00184 3.12446 3.09114 -0.05363 0.01209 -3.13267 -0.01776 3.11916 3.12648 -0.01978 -3.12398 0.01643 0.01416 -3.12861 -3.13491 -0.00010 0.01260 -3.13579 2.20723 0.08534 -2.01271 -0.95219 -3.07408 1.11106 -0.00249 3.13917 3.14027 -0.00125 -0.00030 3.13802 -3.13516 0.00316 -0.00470 3.14016 3.13683 -0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.005072 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.155728e-07 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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 5 6 8 11 13 30 4 7 9 21 5 22 23 24 25 7 26 27 14 10 28 29 11 15 11 12 13 16 17 18 31 32 33 19 34 20 35 36 37 38 20 39 40 1.4894 1.4796 1.4695 1.4202 1.3913 1.0179 1.5588 1.5351 1.5427 1.1073 1.5537 1.1055 1.1073 1.1103 1.106 1.5322 1.1054 1.1104 1.3598 1.5285 1.1104 1.1099 1.4755 1.3705 1.4104 1.4524 1.439 1.4218 1.4124 1.5137 1.1019 1.0958 1.096 1.4082 1.0958 1.41 1.0958 1.1075 1.1032 1.1083 1.4272 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 11 11 13 4 4 4 7 7 9 3 3 3 5 5 22 1 1 1 4 4 24 1 1 1 7 7 26 3 3 6 1 1 1 10 10 28 3 3 11 8 8 11 2 2 9 10 10 13 2 2 12 7 7 18 9 9 32 12 12 19 13 13 20 14 14 14 36 36 37 16 16 20 17 17 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 6 8 8 13 30 30 7 9 21 9 21 21 5 22 23 22 23 23 4 24 25 24 25 25 7 26 27 26 27 27 6 14 14 10 28 29 28 29 29 11 15 15 11 12 12 9 10 10 13 16 16 12 17 17 18 31 31 32 33 33 19 34 34 20 35 35 36 37 38 37 38 38 20 39 39 19 40 40 113.5649 116.1942 115.837 110.3531 123.0917 125.8579 109.9058 111.4395 106.5874 114.1283 108.7297 105.6582 111.8525 109.8919 108.0816 109.9117 109.8668 107.1053 112.2438 110.2275 108.3649 109.1911 109.637 107.0366 112.4106 109.0751 107.5504 110.8136 110.1916 106.5787 113.3076 124.4228 122.2643 120.5805 107.4241 107.2654 107.7783 107.5371 105.2839 121.2099 118.2891 120.4823 132.3951 120.5546 106.9251 117.7401 107.9608 134.2942 108.0091 133.0655 118.9252 106.7419 130.8158 122.4415 127.1546 117.5587 115.2796 120.9242 122.8845 116.122 118.9399 120.8804 120.1796 117.3886 121.7099 120.9004 111.006 112.5582 110.6219 108.295 106.6661 107.4466 121.0901 119.794 119.1159 121.2065 119.4656 119.3277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 13 13 30 30 11 11 30 30 7 7 7 9 9 9 21 21 21 4 4 9 9 21 21 4 4 7 7 21 21 3 3 3 22 22 22 23 23 23 1 1 26 26 27 27 3 3 6 6 1 1 28 28 29 29 3 3 15 15 3 3 11 11 8 8 12 12 8 8 11 11 10 10 16 16 10 10 13 13 2 2 12 12 7 7 7 31 31 31 12 12 34 34 13 13 35 35 16 16 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 13 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 14 14 14 14 10 10 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 24 25 4 24 25 7 26 27 7 26 27 10 28 29 10 28 29 9 10 9 10 12 17 12 17 5 22 23 5 22 23 5 22 23 6 14 6 14 6 14 11 15 11 15 11 15 1 24 25 1 24 25 1 24 25 3 14 3 14 3 14 18 31 18 31 11 12 11 12 11 12 2 10 2 10 32 33 32 33 2 9 2 9 13 16 13 16 2 17 2 17 19 34 19 34 20 35 20 35 36 37 38 36 37 38 20 39 20 39 19 40 19 40 17 40 17 23.1301 -98.8208 144.3508 -114.9813 123.0679 6.2395 -61.8916 174.7903 59.5756 76.3757 -46.9425 -162.1572 66.7791 -57.0821 -169.8413 -70.379 165.7599 53.0006 -179.8337 -0.5281 9.2352 -171.4592 0.952 -178.728 171.5747 -8.1053 -59.4198 178.2141 61.6513 68.1172 -54.2489 -170.8117 -177.0782 60.5556 -56.0071 22.0269 -158.7972 -103.9992 75.1767 138.3461 -42.478 -93.8613 87.7047 31.3571 -147.0769 150.7604 -27.6735 36.2328 158.7722 -84.2547 158.5877 -78.8729 38.1002 -83.7983 38.7411 155.7142 36.1419 -143.0541 158.4823 -20.7138 -83.805 96.999 0.1702 -178.8077 179.2751 0.2972 -11.6104 173.0344 112.0827 -63.2724 -134.8605 49.7844 -152.3734 28.5494 26.0264 -153.0508 2.8993 -173.9539 -175.5465 7.6004 -175.9384 3.203 -0.1184 179.0229 177.111 -3.0834 0.695 -179.4994 -1.0075 178.7055 179.1548 -1.1322 -178.9826 0.9509 0.8061 -179.2603 -179.637 -0.0254 0.7261 -179.6622 126.3239 4.7484 -115.4638 -54.6782 -176.2537 63.5341 -0.1386 179.8636 179.9274 -0.0704 -0.0229 179.7932 -179.6378 0.1782 -0.2676 179.9161 179.7302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:18,15,14,19,20,16,17,4,5,6,8,9,7,3,12,10,13,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3s6;s1;s3;s8;s2s9s10;s10;s2s12;s7;s9;s12;s13;s14;s16;s17s19;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.551269 0.000000 2.875341 3.699471 0.000000 2.559335 4.833954 1.541788 0.000000 1.495695 4.905092 2.550229 1.536874 0.000000 1.488923 4.579682 2.554419 2.765832 2.488419 0.000000 2.541458 3.851224 1.512468 2.504784 2.983059 1.514390 0.000000 1.491312 3.757352 3.522254 3.569368 2.498270 2.486397 3.230206 0.000000 3.340277 2.485888 1.518970 2.507403 3.055219 3.429141 2.519436 3.345637 0.000000 2.578924 2.290827 3.282764 3.883209 3.312472 3.028830 3.097251 1.492110 2.612916 0.000000 3.209230 1.422657 2.557780 3.505724 3.484203 3.387019 2.810794 2.616635 1.468136 1.388921 0.000000 3.862459 2.286716 4.565894 5.315138 4.734828 4.169265 4.215976 2.573870 3.738930 1.448372 2.285844 0.000000 4.862531 1.400536 4.742784 5.765117 5.520646 4.965526 4.572604 3.751525 3.669194 2.324835 2.292900 1.435311 0.000000 3.739344 4.070448 2.519549 3.737849 4.321963 2.484601 1.339977 4.231137 3.316207 3.828026 3.441873 4.614120 4.726571 0.000000 4.484198 3.010453 2.490900 3.168753 3.875734 4.707939 3.753780 4.440110 1.338347 3.668818 2.443525 4.637262 4.315124 4.452057 0.000000 4.603883 3.608751 5.830320 6.456154 5.659288 4.968444 5.303580 3.224617 5.111596 2.625965 3.677656 1.407378 2.447318 5.640261 6.017305 0.000000 6.203195 2.550946 6.085330 7.164683 6.920450 6.248774 5.847345 5.023890 4.992338 3.674101 3.678316 2.490705 1.410097 5.807955 5.499149 2.865119 0.000000 5.027847 4.205038 3.056838 4.472606 5.363872 3.902632 2.520655 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2.891711 7.351115 6.500041 4.871508 5.076306 0.000000 5.803586 5.712672 3.960791 5.310257 6.249452 4.616056 3.321896 6.242706 4.579503 5.818121 5.168658 6.661670 6.582835 2.172509 5.103429 7.753568 7.574704 1.107517 8.601460 8.520539 3.537841 5.959420 5.284167 7.057584 6.845617 4.759963 4.948914 7.316843 6.352301 5.628448 2.557542 5.061387 5.918223 8.109369 7.797531 0.000000 5.112888 4.355409 2.738635 4.221057 5.267569 4.286356 2.760335 5.464723 3.024149 4.800638 3.840212 5.704256 5.454935 2.188476 3.343016 6.976901 6.522957 1.103153 7.828418 7.631033 2.243815 4.664177 4.479996 6.187572 5.661329 4.733871 4.779301 6.442709 5.852093 4.167642 3.138854 3.317301 4.152770 7.455877 6.683811 1.791811 0.000000 5.476737 4.298138 3.847875 5.373074 6.055694 4.569802 3.262662 5.495246 3.887438 4.736383 4.067363 5.299376 5.042758 2.168292 4.456774 6.376143 5.906007 1.108342 7.066257 6.859268 3.756753 5.994992 5.690353 7.028636 6.416108 4.607358 5.261354 6.548218 5.579563 4.201974 2.605080 4.757775 5.043860 6.884160 6.093539 1.777385 1.782841 0.000000 6.789292 5.262362 8.064001 8.604039 7.680523 7.445988 7.688256 5.329362 7.186428 4.784907 5.711976 3.433907 3.894884 7.912483 7.996832 2.171902 3.452611 8.540703 1.095734 2.181588 9.004578 9.103088 9.463518 8.420409 7.193774 7.063811 8.474563 5.208649 4.979904 6.024213 7.871748 9.078828 7.755612 2.503533 4.358089 9.509512 8.833200 7.993644 0.000000 7.838523 4.693174 8.278268 9.085029 8.508939 8.368496 8.151370 6.447599 7.086409 5.352658 5.703812 3.928947 3.410280 8.201523 7.533690 3.451628 2.170062 8.397904 2.184018 1.095878 9.027881 9.413180 10.044772 9.424570 7.924746 8.151955 9.467591 6.505810 6.367571 5.082011 8.358544 8.604298 7.030621 4.351561 2.511824 9.379359 8.523944 7.669970 2.497112 0.000000 0.5959357 0.2552091 0.2303935 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11827 LenP2D= 38735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.13D-04 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.925732755836 -806.029222416002 -0.103489660166 -806.209548273230 -0.180325857227 -805.841886151884 0.367662121345 -806.217281967808 -0.375395815924 -806.260272916362 -0.042990948554 -806.260516964576 -0.000244048214 -806.260533369355 -0.000016404779 -806.260542714346 -0.000009344991 -806.260302190491 0.000240523854 -806.260307604736 -0.000005414244 -806.260305023506 0.000002581230 -806.260308155080 -0.000003131574 -806.260308241064 -0.000000085984 -806.260308242690 -0.000000001626 -806.260308242949 -0.000000000259 -806.260308242969 -0.000000000020 -806.260308242979 -0.000000000010 -806.260308243 18 8.027498853571e+02 -4.996828245745e+03 1.825963700317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. -4.59553916e-01 -9.45585562e-01 2.85003541e-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 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 0.009766532 -0.013021857 0.007499505 0.005647266 0.027271096 -0.005042053 -0.014693616 -0.008363167 0.000665549 -0.011585700 -0.000067529 -0.000805332 -0.006362444 0.017859960 0.002171455 -0.003724897 0.016847938 -0.006438563 -0.000109075 0.009658943 0.002646624 -0.002735640 0.021432840 -0.004060748 0.005925630 0.008178805 -0.013041690 0.008818201 -0.002084024 -0.007364167 0.006377188 -0.015043336 0.004600957 -0.007353842 -0.010715529 0.004556897 -0.002723758 -0.005784506 0.003667869 0.002115740 -0.008305567 -0.008947876 -0.000190736 -0.013869314 0.017794548 -0.010117560 0.009365764 0.000911435 -0.016069670 -0.007053271 0.005926795 -0.000446542 -0.010670936 0.001393583 0.013822878 -0.001949850 -0.003865258 0.015429880 0.007133172 -0.006281245 0.006095325 0.007570050 0.002601788 0.000678696 -0.000081880 0.000356029 0.000204009 -0.000184370 -0.001309553 -0.001331266 -0.004094774 0.005112544 0.001310788 0.000184324 -0.005303712 -0.003467966 -0.000652263 0.003510600 0.002626228 -0.000078712 0.000636965 -0.003615182 0.000391390 -0.005173449 0.000186408 -0.004473914 0.005127085 -0.003643585 -0.014758397 0.003172392 0.001593076 0.006126768 -0.003566699 -0.013622002 -0.003199982 -0.000475300 0.012039469 0.000150737 0.004692947 0.000536119 0.005726803 -0.001203032 0.002645811 -0.007727644 0.001049629 -0.004395646 -0.003828456 -0.003463567 -0.000525136 -0.000762251 0.004084364 0.002851006 -0.002529530 -0.003143540 0.003855382 0.003482508 -0.002004769 0.004188630 -0.002080038 -0.000689009 0.027271096 0.007538221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.273440324098 -806.273451958949 -0.000011634850 -806.273451807057 0.000000151892 -806.273451987754 -0.000000180697 -806.273451992479 -0.000000004726 -806.273451993312 -0.000000000832 -806.273451993371 -0.000000000059 -806.273451993391 -0.000000000020 -806.273451993 8 8.020502197638e+02 -4.953346353885e+03 1.804590696007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.032987 -13.977886 -9.937852 -9.933693 -9.924070 -9.920978 -9.914511 -9.913728 -9.911503 -9.901788 -9.897837 -9.897308 -9.897032 -9.896841 -9.895094 -9.895013 -9.893038 -9.892917 -9.889739 -9.885322 -0.892283 -0.836634 -0.762803 -0.747404 -0.721091 -0.706596 -0.685596 -0.661560 -0.654435 -0.639497 -0.626942 -0.581841 -0.575281 -0.564991 -0.532169 -0.518059 -0.503529 -0.484820 -0.479619 -0.454666 -0.440741 -0.428797 -0.419658 -0.412683 -0.405969 -0.386839 -0.384598 -0.382356 -0.380244 -0.366298 -0.361184 -0.357772 -0.354321 -0.347062 -0.341379 -0.331165 -0.323294 -0.318276 -0.317119 -0.311370 -0.300951 -0.294783 -0.289736 -0.287152 -0.277405 -0.244163 -0.231719 -0.199629 -0.189020 -0.170928 -0.148333 -0.063408 -0.018531 -0.010982 -0.003150 0.047742 0.061185 0.079104 0.091033 0.103067 0.105473 0.111178 0.113345 0.117628 0.122760 0.125216 0.133227 0.137601 0.138679 0.142859 0.147626 0.150820 0.152273 0.154749 0.162547 0.165583 0.170944 0.175699 0.177549 0.184652 0.196593 0.199313 0.201925 0.212736 0.217978 0.220903 0.228763 0.231965 0.237294 0.243421 0.255940 0.267618 0.270868 0.275522 0.281021 0.282391 0.286140 0.291904 0.299963 0.301234 0.312987 0.319705 0.328613 0.333463 0.337872 0.340534 0.348378 0.352429 0.361107 0.369621 0.370550 0.373990 0.377618 0.389091 0.391654 0.396859 0.399765 0.411637 0.413129 0.417774 0.423554 0.426434 0.432891 0.433522 0.450312 0.455408 0.461366 0.477387 0.483407 0.501415 0.505049 0.518221 0.520791 0.528672 0.539691 0.543219 0.554283 0.560628 0.594244 0.596948 0.603776 0.607599 0.617962 0.629625 0.636447 0.643190 0.650680 0.663736 0.679303 0.706732 0.717331 0.742532 0.765803 0.780318 0.818632 0.851191 0.861109 0.873284 0.882533 0.895599 0.899980 0.913278 0.926899 0.935543 0.942004 0.951726 0.954673 0.970896 0.989715 0.999712 1.019592 1.024829 1.047050 1.058321 1.073229 1.094058 1.100230 1.111649 1.119945 1.137353 1.143000 1.159729 1.166330 1.173270 1.192487 1.202020 1.219301 1.221012 1.238502 1.274848 1.310322 1.315758 1.326757 1.353130 1.407191 1.426648 1.466714 1.490955 1.538821 1.646517 22.308666 22.457659 22.498666 22.549932 22.566821 22.583157 22.615052 22.619352 22.636267 22.646077 22.683923 22.690469 22.697195 22.715218 22.735673 22.760888 22.774616 22.837145 31.529482 31.569223 22.044695 22.048717 15.954371 15.953558 15.955160 15.957669 15.957233 15.958725 15.956862 15.955248 15.956574 15.952888 15.954293 15.952775 15.955212 15.956900 15.956232 15.954959 15.956091 15.956740 1.797703 1.672313 1.511368 1.533160 1.616367 1.509119 1.494044 1.651780 1.453096 1.654863 1.546793 1.485771 1.453825 1.469463 1.545433 1.499951 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15927 0.83102 0.82188 0.69672 0.89540 1.23690 0.90989 0.02825 0.42177 0.05408 1.15913 0.83111 0.82280 0.75098 0.97203 1.00458 1.14362 0.16922 0.20196 0.44526 1.17428 0.81395 0.71503 0.72530 0.86924 0.89913 0.86835 0.10688 0.14942 0.09867 1.17431 0.81412 0.72391 0.65078 0.89082 0.85344 0.90965 0.18400 0.07228 0.20811 1.17433 0.81423 0.73094 0.62350 0.90993 0.90347 0.81378 0.14429 0.17132 0.10655 1.17430 0.81412 0.72741 0.70364 0.91120 0.86920 0.86371 0.23753 0.14675 0.18014 1.17445 0.81393 0.75483 0.36186 0.77068 0.89878 0.88769 0.17269 -0.18260 -0.18443 1.17429 0.81413 0.72689 0.68522 0.80014 0.89569 0.95105 0.08905 0.15900 0.24028 1.17445 0.81383 0.75962 0.36623 0.88490 0.83704 0.84271 -0.26454 0.05776 0.00285 1.17430 0.81373 0.74183 0.44929 0.89060 0.89138 0.82239 -0.09044 -0.04503 0.20402 1.17434 0.81376 0.74884 0.46289 0.85224 0.86648 0.85749 -0.08020 0.00935 0.19928 1.17429 0.81383 0.74612 0.46508 0.91380 0.89125 0.82614 -0.10525 -0.07256 0.18746 1.17432 0.81391 0.76071 0.30669 0.88091 0.89557 0.81982 -0.05810 0.03786 0.17237 1.17441 0.81409 0.74242 0.58147 0.77448 0.88854 0.92881 0.27070 0.06078 0.15725 1.17436 0.81417 0.74329 0.66455 0.92952 0.84966 0.85354 0.32923 0.23646 0.21200 1.17436 0.81403 0.74821 0.56705 0.91159 0.91783 0.78739 0.05769 0.19783 0.24103 1.17432 0.81415 0.74521 0.53199 0.89921 0.91775 0.81581 0.04348 0.17753 0.24363 1.17421 0.81434 0.72488 0.71093 0.91678 0.87658 0.93004 0.21434 0.15943 0.22976 1.17439 0.81415 0.75106 0.52728 0.91789 0.89545 0.79518 0.08436 0.05707 0.24128 1.17441 0.81417 0.75391 0.53261 0.92543 0.89092 0.78406 0.12037 0.01174 0.21354 0.51436 0.26943 0.51349 0.25749 0.51561 0.26441 0.51671 0.26918 0.51669 0.25955 0.51483 0.25730 0.51389 0.26163 0.51281 0.25544 0.51326 0.26449 0.49245 0.19603 0.51631 0.27443 0.51303 0.26289 0.51454 0.26391 0.51707 0.24827 0.51516 0.25495 0.50835 0.26825 0.51245 0.25339 0.50677 0.26346 0.51637 0.26410 0.51619 0.26354 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 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 -0.055173 -0.500678 -0.420259 -0.481394 -0.392345 -0.628004 0.532111 -0.535745 0.525156 0.147936 0.095518 0.159828 0.195937 -0.392952 -0.806784 -0.417002 -0.363099 -0.751289 -0.258123 -0.221161 0.216216 0.229017 0.219981 0.214102 0.223755 0.227864 0.224481 0.231750 0.222250 0.311519 0.209256 0.224084 0.221554 0.234657 0.229898 0.223397 0.234158 0.229779 0.219529 0.220276 0.00000 -3.69982516e-01 -7.38485777e-01 2.11324058e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9404 -1.8770 0.5371 2.1671 -114.1389 -112.6955 -118.3663 -0.3098 -1.9116 -3.8053 0.9280 2.3714 -3.2994 -0.3098 -1.9116 -3.8053 40.3070 -20.6607 -6.9272 29.5058 -6.3623 0.5764 -6.3975 0.6206 8.5184 -13.1620 -4446.9471 -1628.0439 -1037.9331 -26.3826 -95.3506 22.4621 3.5658 12.9132 14.8766 -991.8123 -993.6378 -410.7334 -33.0659 -3.0644 9.0572 0 -806.273452 7.847E-9 1.905E-5 0.6899366,1.7630867,-2.4530233,-0.2303073,-1.421249,-2.8291837 C01 [X(C18H20N2)] -0.3699825 -0.7384858 0.2113241 @ 0.000006125 0.000060500 -0.000017501 -0.000007571 0.000035261 0.000077068 0.000000111 -0.000001657 -0.000018074 -0.000011745 -0.000006385 -0.000003507 -0.000029655 0.000001847 0.000054954 -0.000011794 -0.000009490 -0.000022214 0.000003251 0.000018296 0.000021883 0.000074448 -0.000027914 0.000002947 -0.000008621 0.000022355 0.000021212 -0.000039045 0.000031866 -0.000011620 0.000036788 -0.000047045 -0.000013442 0.000014935 -0.000016692 -0.000013032 0.000015999 -0.000000906 -0.000037739 -0.000015672 -0.000012095 -0.000016200 -0.000002030 -0.000033629 0.000026242 -0.000015512 0.000008144 0.000010011 -0.000022670 0.000000078 0.000019769 0.000005009 -0.000015002 -0.000004896 0.000005264 -0.000014299 0.000006474 0.000010305 0.000009157 -0.000003564 0.000005656 -0.000000454 0.000002937 0.000004473 0.000003943 0.000002090 0.000006059 -0.000000721 -0.000008735 0.000001187 -0.000010160 -0.000016720 0.000004827 -0.000000246 -0.000012956 0.000007364 -0.000000779 0.000003322 0.000005769 -0.000003869 0.000008265 -0.000022478 -0.000002881 0.000004675 -0.000007827 -0.000007199 0.000002656 -0.000021146 -0.000023331 -0.000037693 -0.000000757 0.000013555 -0.000000337 -0.000011933 0.000009805 -0.000017101 0.000014175 0.000014945 -0.000017309 0.000005524 -0.000001339 0.000000827 0.000002466 -0.000003625 0.000000848 0.000002816 0.000005580 -0.000001562 -0.000004919 0.000006397 0.000001622 0.000001047 0.000003553 0.000000985 0.000001156 -0.000000338 0.000002003 -0.000001378 -0.000005227 0.000003410 244.2059999999999 AuxInfo=1/0/N:18,15,14,19,20,16,17,4,5,6,8,9,7,3,12,10,13,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3s6;s1;s3;s8;s2s9s10;s10;s2s12;s7;s9;s12;s13;s14;s16;s17s19;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000257530 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:18,15,14,19,20,16,17,4,5,6,8,9,7,3,12,10,13,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3s6;s1;s3;s8;s2s9s10;s10;s2s12;s7;s9;s12;s13;s14;s16;s17s19;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24670.inp" -scrdir="/scratch/" chk=000257530-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 000257530 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000051 0.028017 0.007539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.920586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.4320250944 240 560 240 71 71 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 40 40 40 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 0 244.2059999999999 AuxInfo=1/0/N:18,15,14,19,20,16,17,4,5,6,8,9,7,3,12,10,13,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3s6;s1;s3;s8;s2s9s10;s10;s2s12;s7;s9;s12;s13;s14;s16;s17s19;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.598275 0.000000 2.837920 3.857412 0.000000 2.526726 4.831780 1.558765 0.000000 1.489383 4.819386 2.578135 1.553732 0.000000 1.479630 4.959362 2.562287 2.728420 2.483871 0.000000 2.503099 4.232699 1.535079 2.532905 3.019820 1.532188 0.000000 1.469490 3.798733 3.526994 3.583382 2.511943 2.498776 3.191502 0.000000 3.397267 2.478880 1.542726 2.562754 3.145371 3.550302 2.583144 3.472752 0.000000 2.604099 2.289455 3.323677 3.863582 3.250767 3.269829 3.249090 1.528545 2.659536 0.000000 3.243168 1.420187 2.629871 3.495966 3.443938 3.639935 3.024717 2.689416 1.475518 1.410431 0.000000 3.923400 2.271515 4.668405 5.294988 4.631067 4.558754 4.522289 2.589018 3.765781 1.452383 2.300315 0.000000 4.937816 1.391263 4.904441 5.760083 5.416470 5.422807 4.992671 3.788883 3.677833 2.339332 2.308022 1.439009 0.000000 3.697596 4.537427 2.562358 3.808703 4.372556 2.534015 1.359836 4.130186 3.323146 3.948909 3.641279 4.958954 5.249091 0.000000 4.671622 2.885441 2.502447 3.324126 4.142031 4.847261 3.769394 4.744165 1.370485 3.807645 2.471228 4.687039 4.242819 4.345509 0.000000 4.671411 3.609296 5.937271 6.437586 5.546123 5.367540 5.607987 3.212902 5.155172 2.636459 3.705841 1.421776 2.464003 5.993468 6.099767 0.000000 6.291500 2.549387 6.272100 7.162526 6.802323 6.761418 6.323143 5.055525 4.995559 3.690590 3.694413 2.499257 1.412421 6.432550 5.377764 2.884929 0.000000 5.002993 4.616198 3.142409 4.607432 5.452888 3.977481 2.574268 5.309112 3.567093 4.764140 4.071576 5.600733 5.503027 1.513704 4.180108 6.743372 6.539218 0.000000 6.060659 4.167690 7.091852 7.700205 6.884469 6.696927 6.801701 4.608506 6.145822 3.852035 4.670687 2.437669 2.799393 7.037691 6.921427 1.408227 2.471879 7.600288 0.000000 6.746289 3.759755 7.232464 8.010509 7.420937 7.293786 7.104177 5.363844 6.079879 4.258254 4.665695 2.833280 2.411489 7.225399 6.618538 2.468933 1.409990 7.509902 1.427185 0.000000 3.881571 4.469717 1.107332 2.154401 3.504422 3.394029 2.162014 4.627579 2.127986 4.333273 3.445256 5.603120 5.651219 2.773985 2.553368 6.916586 6.955270 2.904695 8.003242 8.019183 0.000000 3.445101 5.045650 2.196451 1.105465 2.192273 3.821733 3.493244 4.329538 2.764468 4.424654 3.855359 5.777639 6.076649 4.686759 3.078761 6.973530 7.435225 5.253249 8.167871 8.367053 2.487831 0.000000 2.982279 5.817522 2.174239 1.107314 2.193075 2.814437 2.762166 4.279040 3.498169 4.757473 4.469392 6.207930 6.735783 3.931628 4.211807 7.292178 8.143474 4.782134 8.593322 8.963304 2.430468 1.779967 0.000000 2.143452 5.903205 3.502173 2.186518 1.110256 3.071353 3.862812 3.268489 4.210313 4.244057 4.542754 5.566955 6.441475 5.207094 5.111398 6.341709 7.805954 6.352683 7.703241 8.342116 4.297049 2.650849 2.397412 0.000000 2.116498 4.369985 3.025666 2.189151 1.106023 3.340192 3.699032 2.504283 3.045502 2.964045 3.137557 4.199041 4.909841 4.999344 3.886709 5.118019 6.242187 5.944238 6.383829 6.861199 3.967469 2.400038 3.073318 1.781993 0.000000 2.116694 5.270609 3.489788 3.824862 3.425154 1.105445 2.184785 2.666633 4.298672 3.483615 4.097117 4.535511 5.505693 2.682249 5.639426 5.123937 6.741086 4.185409 6.412031 7.112597 4.285869 4.909962 3.894735 3.951697 4.177995 0.000000 2.100724 5.967094 3.020121 2.799127 2.707083 1.110363 2.180583 3.400321 4.280449 4.309722 4.607894 5.631621 6.500049 3.110791 5.467906 6.406360 7.853783 4.505163 7.758309 8.389804 3.645098 3.879550 2.455161 2.933316 3.751341 1.776337 0.000000 2.090330 4.288933 4.308118 4.062473 2.723654 3.408483 4.198214 1.110363 4.126881 2.146115 3.312888 2.878106 4.129614 5.215870 5.262284 3.231278 5.291680 6.367615 4.591608 5.456282 5.412809 4.637670 4.797580 3.253117 2.401292 3.615373 4.145368 0.000000 2.087888 4.359899 4.259701 4.452104 3.425091 2.677646 3.543408 1.109852 4.307918 2.142565 3.417346 2.782407 4.107352 4.225199 5.625440 3.023383 5.230915 5.490159 4.398377 5.324575 5.317273 5.304790 4.997867 4.052262 3.570449 2.369393 3.578890 1.764759 0.000000 5.389844 1.017883 4.144899 5.238700 5.478758 5.617705 4.667465 4.735328 2.706353 3.256164 2.152101 3.255513 2.151927 4.824178 2.663700 4.540590 2.923937 4.580538 4.932845 4.284608 4.524969 5.329436 6.196925 6.569164 5.052038 5.983583 6.574444 5.254060 5.311427 0.000000 4.003146 5.205672 3.539040 4.613933 4.947201 2.706411 2.109490 4.365277 4.292032 4.374585 4.362030 5.246386 5.688223 1.101934 5.389226 6.072983 6.789232 2.220395 7.099250 7.411522 3.829403 5.582976 4.634350 5.690159 5.634304 2.411984 3.226188 5.466579 4.177648 5.579870 0.000000 5.214938 3.954620 2.698005 3.384881 4.519173 5.240545 4.082038 5.537259 2.149999 4.765202 3.475288 5.739709 5.324167 4.618986 1.095787 7.152226 6.441146 4.306322 8.005115 7.700534 2.319104 2.964344 4.074988 5.369207 4.411269 6.118517 5.678521 6.074686 6.423580 3.640892 5.713380 0.000000 5.382558 2.649300 3.528622 4.264610 4.873208 5.713439 4.703457 5.205664 2.170343 4.073258 2.740412 4.658205 3.955819 5.214587 1.095967 6.032764 4.901209 4.964823 6.674790 6.199487 3.644793 3.927390 5.218939 5.842259 4.404492 6.435229 6.415776 5.597352 6.088215 2.225212 6.212841 1.859948 0.000000 4.426247 4.467151 6.186134 6.502328 5.423001 5.189720 5.724270 3.000291 5.632198 2.978399 4.271474 2.195754 3.467388 6.197574 6.700613 1.095758 3.980584 7.146809 2.176060 3.460501 7.227519 7.120044 7.266324 6.074921 5.085192 4.846721 6.146362 2.866742 2.582617 5.446204 6.158982 7.707573 6.753618 0.000000 7.123430 2.900262 6.732564 7.712365 7.522018 7.521257 6.903694 5.978444 5.362757 4.532826 4.244824 3.496761 2.196049 6.920642 5.494853 3.980683 1.095770 6.795855 3.467770 2.185331 7.282012 7.889359 8.703701 8.556925 6.944056 7.560306 8.600223 6.249553 6.219227 2.891710 7.351115 6.500040 4.871507 5.076305 0.000000 5.803586 5.712672 3.960792 5.310257 6.249452 4.616056 3.321897 6.242706 4.579503 5.818120 5.168658 6.661671 6.582836 2.172509 5.103428 7.753568 7.574703 1.107517 8.601460 8.520538 3.537841 5.959421 5.284167 7.057584 6.845617 4.759964 4.948914 7.316843 6.352301 5.628448 2.557542 5.061387 5.918223 8.109369 7.797530 0.000000 5.112888 4.355410 2.738635 4.221057 5.267569 4.286355 2.760335 5.464723 3.024149 4.800637 3.840212 5.704256 5.454936 2.188476 3.343015 6.976902 6.522957 1.103153 7.828418 7.631033 2.243814 4.664177 4.479995 6.187572 5.661329 4.733871 4.779301 6.442709 5.852093 4.167642 3.138854 3.317300 4.152770 7.455877 6.683810 1.791810 0.000000 5.476737 4.298138 3.847876 5.373074 6.055694 4.569802 3.262663 5.495245 3.887438 4.736383 4.067363 5.299377 5.042759 2.168292 4.456774 6.376143 5.906007 1.108342 7.066257 6.859267 3.756753 5.994992 5.690353 7.028635 6.416108 4.607358 5.261354 6.548218 5.579562 4.201974 2.605080 4.757775 5.043860 6.884160 6.093539 1.777385 1.782841 0.000000 6.789292 5.262362 8.064001 8.604038 7.680523 7.445989 7.688257 5.329362 7.186429 4.784907 5.711977 3.433906 3.894884 7.912484 7.996833 2.171902 3.452612 8.540704 1.095735 2.181589 9.004579 9.103088 9.463518 8.420408 7.193774 7.063811 8.474564 5.208649 4.979904 6.024213 7.871749 9.078828 7.755612 2.503533 4.358089 9.509512 8.833201 7.993645 0.000000 7.838523 4.693173 8.278268 9.085028 8.508939 8.368496 8.151370 6.447598 7.086408 5.352658 5.703812 3.928946 3.410279 8.201523 7.533690 3.451627 2.170061 8.397904 2.184017 1.095877 9.027881 9.413179 10.044771 9.424569 7.924745 8.151955 9.467591 6.505810 6.367571 5.082010 8.358544 8.604297 7.030620 4.351561 2.511823 9.379358 8.523944 7.669970 2.497112 0.000000 C18H20N2 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 0 244.2059999999999 AuxInfo=1/0/N:18,15,14,19,20,16,17,4,5,6,8,9,7,3,12,10,13,11,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40NNCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3s6;s1;s3;s8;s2s9s10;s10;s2s12;s7;s9;s12;s13;s14;s16;s17s19;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5959358 0.2552091 0.2303935 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= 12880 NPrTT= 65460 LenC2= 11827 LenP2D= 38735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.13D-04 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.962894617243 -806.060054327865 -0.097159710622 -806.224858783081 -0.164804455217 -805.866930249081 0.357928534000 -806.230346982051 -0.363416732970 -806.273292733370 -0.042945751319 -806.273531310676 -0.000238577306 -806.273575868937 -0.000044558261 -806.273580138326 -0.000004269388 -806.273467204916 0.000112933410 -806.273473207478 -0.000006002562 -806.273471896859 0.000001310619 -806.273473494571 -0.000001597712 -806.273473513360 -0.000000018788 -806.273473514887 -0.000000001527 -806.273473515200 -0.000000000313 -806.273473515202 -0.000000000002 -806.273473515207 -0.000000000005 -806.273473515 18 8.020500991480e+02 -4.953346208205e+03 1.804590610447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 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= 840000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.74D+02 1.27D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.35D+02 2.01D+00. 120 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.09D-01 7.99D-02. 120 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.40D-04 7.61D-04. 70 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.18D-08 1.08D-05. 6 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.97D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.41D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 558 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.812 -15.207 205.018 24.364 -16.743 159.072 474.331 -54.977 434.509 76.874 -70.672 295.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6306.800S 2018-02-23T02:52:55.000+01:00 -14.03298 -13.97790 -9.93786 -9.93369 -9.92406 -9.92098 -9.91452 -9.91373 -9.91150 -9.90179 -9.89784 -9.89731 -9.89704 -9.89685 -9.89510 -9.89501 -9.89304 -9.89291 -9.88974 -9.88532 -0.89228 -0.83664 -0.76280 -0.74740 -0.72109 -0.70660 -0.68560 -0.66156 -0.65444 -0.63950 -0.62694 -0.58184 -0.57528 -0.56499 -0.53217 -0.51806 -0.50353 -0.48482 -0.47962 -0.45467 -0.44074 -0.42880 -0.41966 -0.41268 -0.40597 -0.38684 -0.38460 -0.38236 -0.38024 -0.36630 -0.36119 -0.35777 -0.35432 -0.34706 -0.34138 -0.33117 -0.32329 -0.31828 -0.31712 -0.31137 -0.30095 -0.29478 -0.28974 -0.28715 -0.27740 -0.24416 -0.23172 -0.19963 -0.18902 -0.17093 -0.14834 -0.06341 -0.01853 -0.01098 -0.00315 0.04774 0.06119 0.07910 0.09103 0.10307 0.10547 0.11118 0.11334 0.11762 0.12276 0.12521 0.13323 0.13760 0.13868 0.14285 0.14762 0.15081 0.15226 0.15475 0.16254 0.16558 0.17094 0.17570 0.17755 0.18465 0.19659 0.19931 0.20193 0.21274 0.21798 0.22090 0.22876 0.23194 0.23730 0.24342 0.25594 0.26761 0.27086 0.27553 0.28101 0.28239 0.28612 0.29189 0.29995 0.30123 0.31298 0.31970 0.32862 0.33346 0.33788 0.34052 0.34838 0.35242 0.36111 0.36961 0.37056 0.37398 0.37762 0.38909 0.39167 0.39684 0.39976 0.41163 0.41312 0.41777 0.42355 0.42643 0.43289 0.43352 0.45032 0.45541 0.46137 0.47740 0.48340 0.50142 0.50506 0.51822 0.52078 0.52866 0.53969 0.54321 0.55428 0.56062 0.59425 0.59695 0.60377 0.60761 0.61795 0.62963 0.63645 0.64319 0.65068 0.66374 0.67929 0.70674 0.71733 0.74252 0.76584 0.78032 0.81864 0.85119 0.86111 0.87328 0.88252 0.89560 0.89997 0.91327 0.92689 0.93555 0.94201 0.95172 0.95467 0.97089 0.98972 0.99970 1.01958 1.02483 1.04704 1.05831 1.07322 1.09406 1.10024 1.11165 1.11994 1.13736 1.14299 1.15973 1.16632 1.17326 1.19248 1.20201 1.21931 1.22100 1.23851 1.27484 1.31032 1.31576 1.32676 1.35312 1.40720 1.42665 1.46671 1.49098 1.53882 1.64652 22.30866 22.45765 22.49867 22.54993 22.56682 22.58315 22.61505 22.61935 22.63627 22.64607 22.68392 22.69046 22.69719 22.71522 22.73567 22.76088 22.77461 22.83714 31.52949 31.56921 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 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 -0.055194 -0.500602 -0.420237 -0.481319 -0.392460 -0.628068 0.532032 -0.535633 0.525193 0.147851 0.095506 0.159804 0.195938 -0.392921 -0.806803 -0.416934 -0.363129 -0.751286 -0.258110 -0.221164 0.216219 0.228995 0.219993 0.214117 0.223775 0.227880 0.224526 0.231745 0.222241 0.311505 0.209246 0.224089 0.221522 0.234655 0.229903 0.223395 0.234155 0.229778 0.219522 0.220275 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 N N C C C C C C C C C C C C C C C C C C -0.055194 -0.189097 -0.204018 -0.032332 0.045432 -0.175662 0.532032 -0.081647 0.525193 0.147851 0.095506 0.159804 0.195938 -0.183675 -0.361192 -0.182278 -0.133225 -0.063959 -0.038588 -0.000889 0.00000 -3.60034027e-01 7.54818279e-01 -1.65600181e-01 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