Gaussian 09 GINC-KIMIK2029 CBGUSER 000284651 EM64L-G09RevD.01 29-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 234.18799999999987 0 1 AuxInfo=1/0/N:8,18,19,6,4,3,5,7,14,15,13,16,17,10,11,12,9,2,1/E:(2,3)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;;s2;s10s11;s11;s11;s12s14;s12s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13300.inp" -scrdir="/scratch/" chk=000284651.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284651 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 18 19 19 19 9 12 18 19 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 30 31 32 10 13 33 13 14 15 16 17 34 16 35 17 36 37 38 39 40 41 42 43 44 1.2157 1.4178 1.4878 1.4878 1.5353 1.5329 1.1073 1.1071 1.5358 1.1074 1.1078 1.5322 1.1086 1.1095 1.5272 1.1079 1.1087 1.5157 1.1089 1.1089 1.0961 1.0954 1.0955 1.4819 1.3454 1.0864 1.4603 1.4102 1.4073 1.4183 1.4169 1.1025 1.3881 1.092 1.3896 1.0918 1.0877 1.0874 1.1015 1.1026 1.1049 1.1015 1.1049 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 18 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 30 30 31 1 1 7 9 9 13 13 13 14 2 2 16 10 10 11 11 11 16 11 11 17 12 12 14 12 12 15 2 2 2 39 39 40 2 2 2 42 42 43 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 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 19 19 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 7 10 10 13 33 33 14 15 15 16 17 17 11 34 34 16 35 35 17 36 36 14 37 37 15 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.2858 117.276 111.9957 112.1683 109.6365 109.1887 110.0298 109.776 105.8414 113.4581 109.1693 109.5929 109.5311 109.2017 105.5882 111.7123 110.5197 110.3392 109.5718 109.5594 104.9169 112.8602 109.1565 109.7057 109.4602 109.7086 105.6972 111.9835 110.2306 110.1937 109.3221 109.3387 105.5661 111.4105 111.188 111.6079 107.4737 107.3788 107.567 122.5201 122.4226 115.0573 120.7328 116.7609 122.5062 119.3285 122.5293 118.1422 120.6154 120.6973 118.4042 125.6953 118.8421 115.4626 121.3008 119.5079 119.1912 121.3217 119.463 119.215 120.4072 120.36 119.2272 120.4201 120.4003 119.1739 113.568 109.5335 109.6784 108.5248 108.5387 106.766 113.5653 109.665 109.5362 108.5535 108.5163 106.7737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 28 28 29 29 1 1 7 7 9 9 33 33 14 14 15 15 13 13 15 15 13 13 14 14 2 2 17 17 2 2 16 16 11 11 35 35 11 11 36 36 2 2 2 2 2 2 2 2 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 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 16 17 16 17 39 40 41 39 40 41 42 43 44 42 43 44 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 30 31 32 30 31 32 30 31 32 1 10 1 10 1 10 13 33 13 33 11 34 11 34 10 34 10 34 16 35 16 35 17 36 17 36 14 37 14 37 15 38 15 38 12 37 12 37 12 38 12 38 -24.3061 161.9028 -162.0473 24.1617 -66.3333 172.1628 55.2945 73.5289 -47.975 -164.8433 66.1901 -55.4452 -172.3166 -73.6763 164.6884 47.8169 73.4302 -164.1115 -48.9152 -49.1217 73.3366 -171.4671 -164.6561 -42.1978 72.9985 -179.6477 58.074 -57.5126 -57.3189 -179.5972 64.8162 58.7745 -63.5038 -179.0904 74.5215 -163.527 -48.145 -47.7362 74.2152 -170.4028 -162.9165 -40.965 74.417 179.992 -58.0663 58.0551 -57.1878 64.7539 -179.1247 57.4101 179.3519 -64.5268 -59.6695 -179.5308 60.3561 178.5502 58.6889 -61.4242 62.9954 -56.8659 -176.979 -0.0578 179.9426 -122.5182 57.4821 122.3674 -57.6322 0.8334 -179.2525 -179.167 0.7471 -179.9708 0.0702 0.1201 -179.8389 -178.276 1.6842 1.7591 -178.2807 -179.7333 0.1488 0.2331 -179.8848 179.678 -0.1114 -0.2873 179.9232 -173.3126 5.8185 0.6183 179.7494 173.2542 -5.8686 -0.6716 -179.7944 -0.4097 -179.5506 179.7078 0.5669 0.5182 179.6517 -179.6918 -0.5584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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= 10117 LenP2D= 31569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.27D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00219 0.00307 0.00319 0.00346 0.00380 0.00468 0.00561 0.00665 0.01013 0.01280 0.01437 0.01705 0.01793 0.01827 0.01961 0.02004 0.02021 0.02058 0.02066 0.02085 0.02130 0.02135 0.02794 0.03284 0.03310 0.03398 0.03490 0.03684 0.04155 0.04757 0.04781 0.04797 0.04990 0.05260 0.05510 0.05539 0.06965 0.06986 0.07150 0.07245 0.08338 0.08546 0.08608 0.08762 0.09752 0.12218 0.12369 0.12399 0.12584 0.13218 0.15688 0.15904 0.15968 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16026 0.16038 0.16045 0.16092 0.16150 0.16451 0.21847 0.21891 0.21963 0.21994 0.22009 0.22050 0.22560 0.23015 0.23914 0.24266 0.24728 0.25007 0.25052 0.25117 0.26314 0.28801 0.29192 0.29370 0.29686 0.30318 0.31106 0.32292 0.32620 0.32701 0.32743 0.32753 0.32803 0.32832 0.32863 0.32903 0.32958 0.32987 0.33154 0.33221 0.33353 0.33392 0.33414 0.33496 0.33544 0.33778 0.34072 0.34192 0.34357 0.34480 0.34614 0.34695 0.34874 0.35200 0.36236 0.36277 0.37788 0.40634 0.41481 0.43347 0.44283 0.45768 0.46436 0.49386 0.56850 0.83780 RFO step: Lambda=-4.47352889D-08. 1 2 3 0.00131462 0.00000104 0.00000000 0.00000074 0.00000026 0.00000026 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 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 2.40627 2.63493 2.77740 2.77741 2.92882 2.91957 2.09696 2.09840 2.93018 2.09780 2.09727 2.90706 2.09321 2.08952 2.92018 2.09502 2.09300 2.90173 2.09988 2.10165 2.08881 2.08949 2.09190 2.79813 2.59978 2.07538 2.75410 2.69639 2.69871 2.70901 2.71516 2.08100 2.64909 2.07358 2.64469 2.07098 2.06594 2.06651 2.09482 2.08075 2.09525 2.09511 2.09493 2.08066 2.09628 2.09844 2.08846 1.98833 1.91496 1.89205 1.91011 1.90413 1.84900 2.01198 1.89947 1.89590 1.89490 1.89748 1.85814 1.96284 1.91797 1.93262 1.90602 1.89724 1.84310 1.98733 1.89193 1.91565 1.90236 1.90996 1.85159 1.99398 1.93028 1.92525 1.88996 1.88172 1.83517 1.94779 1.93899 1.93637 1.87558 1.87987 1.88234 2.11834 2.14027 2.02456 2.12080 2.03999 2.12238 2.08503 2.15999 2.03817 2.11874 2.11473 2.04971 2.23914 2.00941 2.03464 2.13342 2.07212 2.07764 2.12711 2.08672 2.06935 2.10585 2.10076 2.07658 2.11210 2.09644 2.07464 1.94834 1.91011 1.95104 1.88377 1.88468 1.88354 1.95088 1.95056 1.90954 1.88490 1.88308 1.88240 -0.00923 3.13126 3.13787 -0.00483 -1.03888 -3.12316 1.07433 2.09724 0.01296 -2.07273 1.05892 -1.05603 -3.13962 -2.07719 2.09104 0.00745 1.06957 -3.08050 -1.06417 -1.07857 1.05454 3.07087 -3.09025 -0.95714 1.05919 3.06032 0.93307 -1.09641 -1.07208 3.08386 1.05438 0.94366 -1.18359 3.07012 1.06715 -3.09568 -1.08061 -1.06841 1.05195 3.06702 -3.08314 -0.96279 1.05229 3.08803 -1.05760 0.96516 -1.06114 1.07641 3.09917 0.94159 3.07914 -1.18128 -1.12583 3.06448 0.97070 3.04280 0.94993 -1.14385 1.02503 -1.06784 3.12156 -0.04783 3.10009 -2.20721 0.94071 2.09883 -1.03643 -0.01176 3.13413 3.12341 -0.01388 -3.13866 0.00065 -0.00157 3.13774 3.12668 -0.01260 -0.01390 3.13000 -3.13705 0.00297 0.00360 -3.13956 3.13829 -0.00425 -0.00232 3.13832 3.13754 -0.00432 -0.00298 3.13834 -3.13629 0.00467 0.00424 -3.13798 -0.00095 3.14090 -3.14097 0.00088 -0.00160 3.14062 3.14094 -0.00003 0.00005 0.00005 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 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0.00127 0.00124 0.00102 0.00100 0.00097 0.00001 0.00006 -0.00002 0.00003 0.00008 0.00000 0.00002 0.00007 -0.00001 -0.00005 -0.00007 -0.00011 -0.00008 -0.00010 -0.00014 -0.00012 -0.00013 -0.00018 0.00016 0.00018 0.00015 0.00016 0.00018 0.00015 0.00020 0.00022 0.00019 -0.00024 -0.00020 -0.00019 -0.00021 -0.00017 -0.00016 -0.00018 -0.00014 -0.00013 0.00022 0.00029 0.00026 0.00016 0.00023 0.00019 0.00026 0.00033 0.00030 -0.00021 -0.00005 -0.00025 -0.00009 -0.00029 -0.00012 0.00022 0.00016 0.00005 -0.00001 -0.00005 0.00002 0.00001 0.00008 -0.00010 -0.00017 -0.00006 -0.00013 0.00000 -0.00005 -0.00003 -0.00009 0.00005 0.00010 0.00008 0.00014 0.00007 0.00008 0.00008 0.00010 -0.00002 -0.00024 -0.00003 -0.00025 -0.00005 -0.00007 0.00000 -0.00001 -0.00005 0.00016 -0.00011 0.00011 0.00012 0.00011 0.00007 0.00011 0.00002 -0.00003 0.00003 0.00001 0.00004 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00009 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00003 0.00005 -0.00001 0.00006 0.00009 -0.00005 -0.00001 -0.00006 -0.00004 0.00017 -0.00008 0.00000 0.00004 -0.00007 -0.00009 -0.00006 0.00001 0.00002 0.00000 -0.00001 0.00004 0.00010 -0.00004 0.00003 -0.00003 -0.00004 -0.00003 0.00003 -0.00002 -0.00007 0.00006 0.00003 -0.00004 -0.00008 -0.00001 0.00007 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00004 -0.00006 -0.00004 0.00000 0.00003 -0.00010 0.00004 0.00006 -0.00005 0.00007 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00015 -0.00006 0.00006 0.00000 0.00005 0.00010 0.00002 -0.00010 -0.00008 0.00005 0.00004 0.00008 -0.00010 -0.00025 -0.00135 -0.00151 0.00028 0.00041 0.00029 0.00153 0.00166 0.00153 0.00235 0.00234 0.00235 0.00110 0.00109 0.00111 0.00000 0.00011 -0.00004 -0.00010 0.00001 -0.00014 -0.00007 0.00005 -0.00010 -0.00001 0.00002 -0.00004 0.00015 0.00018 0.00011 0.00006 0.00009 0.00002 -0.00003 -0.00003 -0.00008 -0.00009 -0.00009 -0.00013 0.00004 0.00004 -0.00001 -0.00040 -0.00031 -0.00041 -0.00042 -0.00033 -0.00043 -0.00038 -0.00029 -0.00039 0.00054 0.00061 0.00058 0.00055 0.00062 0.00058 0.00063 0.00070 0.00066 -0.00018 -0.00036 -0.00023 -0.00040 -0.00023 -0.00040 -0.00037 -0.00036 -0.00019 -0.00019 -0.00009 0.00002 -0.00010 0.00001 -0.00041 -0.00053 -0.00040 -0.00051 -0.00014 -0.00015 -0.00015 -0.00017 0.00018 0.00021 0.00020 0.00023 0.00017 0.00027 0.00032 0.00042 -0.00013 -0.00047 -0.00027 -0.00062 -0.00011 -0.00020 -0.00009 -0.00019 0.00001 0.00035 -0.00002 0.00032 2.40639 2.63504 2.77748 2.77752 2.92884 2.91954 2.09699 2.09841 2.93022 2.09782 2.09730 2.90708 2.09323 2.08952 2.92015 2.09501 2.09302 2.90164 2.09990 2.10166 2.08883 2.08951 2.09193 2.79812 2.59979 2.07542 2.75409 2.69641 2.69873 2.70896 2.71517 2.08100 2.64912 2.07359 2.64470 2.07100 2.06596 2.06651 2.09480 2.08076 2.09526 2.09514 2.09490 2.08065 2.09624 2.09849 2.08844 1.98839 1.91505 1.89200 1.91010 1.90407 1.84895 2.01215 1.89939 1.89591 1.89494 1.89742 1.85805 1.96279 1.91798 1.93264 1.90602 1.89723 1.84314 1.98743 1.89189 1.91568 1.90233 1.90992 1.85155 1.99400 1.93026 1.92518 1.89003 1.88175 1.83514 1.94771 1.93898 1.93644 1.87557 1.87990 1.88235 2.11834 2.14024 2.02459 2.12082 2.04003 2.12232 2.08499 2.15999 2.03820 2.11864 2.11478 2.04977 2.23909 2.00948 2.03462 2.13341 2.07213 2.07764 2.12708 2.08674 2.06936 2.10582 2.10074 2.07662 2.11208 2.09645 2.07465 1.94818 1.91005 1.95110 1.88378 1.88474 1.88365 1.95090 1.95046 1.90946 1.88495 1.88311 1.88248 -0.00933 3.13101 3.13651 -0.00634 -1.03859 -3.12274 1.07461 2.09878 0.01463 -2.07120 1.06127 -1.05368 -3.13727 -2.07609 2.09214 0.00855 1.06957 -3.08039 -1.06420 -1.07867 1.05455 3.07074 -3.09032 -0.95710 1.05909 3.06031 0.93309 -1.09645 -1.07193 3.08404 1.05450 0.94372 -1.18350 3.07015 1.06712 -3.09571 -1.08069 -1.06849 1.05186 3.06688 -3.08310 -0.96275 1.05228 3.08764 -1.05791 0.96475 -1.06156 1.07608 3.09874 0.94121 3.07885 -1.18167 -1.12529 3.06510 0.97127 3.04335 0.95055 -1.14327 1.02565 -1.06714 3.12222 -0.04801 3.09974 -2.20744 0.94031 2.09860 -1.03684 -0.01213 3.13376 3.12322 -0.01407 -3.13875 0.00067 -0.00167 3.13776 3.12627 -0.01312 -0.01430 3.12949 -3.13719 0.00282 0.00345 -3.13973 3.13847 -0.00404 -0.00212 3.13855 3.13772 -0.00405 -0.00266 3.13876 -3.13642 0.00421 0.00396 -3.13860 -0.00106 3.14070 -3.14107 0.00070 -0.00158 3.14097 3.14092 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.008853 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.199594e-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 R44 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 18 19 19 19 9 12 18 19 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 30 31 32 10 13 33 13 14 15 16 17 34 16 35 17 36 37 38 39 40 41 42 43 44 1.2733 1.3943 1.4697 1.4697 1.5499 1.545 1.1097 1.1104 1.5506 1.1101 1.1098 1.5383 1.1077 1.1057 1.5453 1.1086 1.1076 1.5355 1.1112 1.1121 1.1054 1.1057 1.107 1.4807 1.3757 1.0982 1.4574 1.4269 1.4281 1.4335 1.4368 1.1012 1.4018 1.0973 1.3995 1.0959 1.0932 1.0935 1.1085 1.1011 1.1088 1.1087 1.1086 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 18 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 30 30 31 1 1 7 9 9 13 13 13 14 2 2 16 10 10 11 11 11 16 11 11 17 12 12 14 12 12 15 2 2 2 39 39 40 2 2 2 42 42 43 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 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 19 19 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 7 10 10 13 33 33 14 15 15 16 17 17 11 34 34 16 35 35 17 36 36 14 37 37 15 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.1079 120.2316 119.6597 113.9228 109.7191 108.4063 109.4411 109.0987 105.9396 115.2778 108.8315 108.6273 108.5697 108.7178 106.4637 112.4626 109.8915 110.731 109.207 108.7036 105.602 113.8656 108.3997 109.7586 108.9974 109.4325 106.0881 114.2465 110.5967 110.3088 108.287 107.8144 105.1476 111.5999 111.0961 110.9458 107.4627 107.7085 107.8504 121.3721 122.6282 115.9987 121.513 116.8831 121.6034 119.4636 123.7581 116.7783 121.3949 121.1654 117.4397 128.293 115.1306 116.5762 122.2362 118.7235 119.0402 121.8746 119.5605 118.5649 120.6562 120.3645 118.9792 121.0145 120.1172 118.8683 111.6314 109.441 111.7864 107.9322 107.9843 107.9191 111.7771 111.759 109.4085 107.9968 107.8923 107.8535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 28 28 29 29 1 1 7 7 9 9 33 33 14 14 15 15 13 13 15 15 13 13 14 14 2 2 17 17 2 2 16 16 11 11 35 35 11 11 36 2 2 2 2 2 2 2 2 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 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 16 17 16 17 39 40 41 39 40 41 42 43 44 42 43 44 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 30 31 32 30 31 32 30 31 32 1 10 1 10 1 10 13 33 13 33 11 34 11 34 10 34 10 34 16 35 16 35 17 36 17 36 14 37 14 37 15 38 15 38 12 37 12 37 12 38 12 -0.5286 179.408 179.7867 -0.2767 -59.5233 -178.9438 61.5545 120.1632 0.7428 -118.759 60.6717 -60.5058 -179.8871 -119.0144 119.8081 0.4267 61.282 -176.4998 -60.9724 -61.7977 60.4205 175.9479 -177.0585 -54.8402 60.6872 175.3433 53.461 -62.8195 -61.4257 176.6921 60.4116 54.0678 -67.8144 175.9051 61.1433 -177.3694 -61.9142 -61.2152 60.2722 175.7273 -176.6509 -55.1635 60.2916 176.9312 -60.5963 55.2994 -60.7987 61.6738 177.5695 53.9494 176.4219 -67.6824 -64.5055 175.5819 55.6168 174.3397 54.4271 -65.538 58.7298 -61.1827 178.8522 -2.7403 177.6222 -126.4637 53.8989 120.2543 -59.3832 -0.674 179.5723 178.9585 -0.7953 -179.8321 0.0372 -0.0899 179.7794 179.1458 -0.7219 -0.7965 179.3358 -179.7399 0.1702 0.2064 -179.8835 179.8107 -0.2438 -0.133 179.8124 179.768 -0.2473 -0.1709 179.8138 -179.6962 0.2678 0.2428 -179.7932 -0.0545 179.9605 -179.9644 0.0506 -0.0914 179.9441 179.9626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 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2.152266 3.452860 1.093548 4.182364 2.525487 9.674493 9.540392 11.867884 11.479306 9.210558 9.239347 12.991020 11.554403 7.117500 7.188349 11.077134 12.720902 12.518436 4.684104 5.612887 5.001920 2.451493 4.375278 0.000000 9.265713 2.142468 12.825647 14.174705 11.595128 14.482406 10.275036 14.589068 9.030664 7.735654 5.215829 2.810905 6.559989 4.186784 5.163861 2.858782 4.169583 1.108531 3.287119 12.812314 12.894536 15.002400 14.325700 11.785602 11.604449 15.492785 13.813841 10.377424 10.236358 13.645546 15.020834 15.322815 7.886191 6.803364 4.673936 6.170343 2.321837 4.667720 0.000000 10.454025 2.109451 13.778813 15.179828 12.626458 15.630768 11.232437 15.773581 10.088116 8.705151 6.202007 3.386309 7.633309 5.363846 5.826857 3.963483 4.575494 1.101085 2.574665 13.780403 13.719428 15.950910 15.301630 12.794875 12.762765 16.650096 15.023707 11.177415 11.198212 14.827859 16.288915 16.444008 8.692409 8.021472 6.006847 6.723277 3.620525 4.730599 1.786854 0.000000 9.299733 2.144554 12.879080 14.206251 11.631738 14.643755 10.320390 14.924871 9.068894 7.772131 5.244565 2.826996 6.592211 4.213846 5.188116 2.880998 4.187082 1.108760 3.280397 13.001161 12.839723 15.038677 14.230228 11.677328 11.764574 15.617453 13.971538 10.276852 10.441583 14.043347 15.429877 15.655714 7.924502 6.833423 4.701194 6.194011 2.338375 4.679365 1.793648 1.786890 0.000000 9.440047 2.144385 11.918540 13.425811 11.029621 14.007705 9.519232 13.983737 8.719627 7.249112 5.226176 2.822892 6.602499 5.172770 4.195651 4.180570 2.869845 3.281807 1.108687 11.752447 11.760562 14.037008 13.697867 11.400689 11.282404 15.081217 13.596814 9.363150 9.254217 12.983619 14.606953 14.486383 6.858141 7.375601 6.185610 4.669406 4.681719 2.324053 3.761409 3.339905 4.163212 0.000000 9.443863 2.144088 11.946228 13.428951 11.037952 14.144223 9.538399 14.304253 8.729465 7.258736 5.227897 2.821459 6.606161 5.171345 4.198394 4.177505 2.871083 3.286372 1.108591 11.928902 11.670985 14.045968 13.567569 11.258313 11.417030 15.178808 13.726671 9.221972 9.451757 13.372077 14.997906 14.808878 6.873231 7.375587 6.183466 4.673317 4.676523 2.325880 4.168499 3.354768 3.758553 1.793779 0.000000 10.533802 2.109006 13.301273 14.780497 12.327694 15.376859 10.840540 15.455616 9.923767 8.456725 6.199713 3.386975 7.646361 5.824329 5.361340 4.575085 3.962865 2.574020 1.101038 13.228393 13.119972 15.436583 14.961967 12.585318 12.591381 16.427159 14.904169 10.647934 10.697433 14.484000 16.071000 16.004584 8.175918 8.295364 6.730158 5.991754 4.736216 3.613646 3.355326 2.130877 3.338395 1.786489 1.785972 0.000000 1.4615012 0.0800455 0.0778822 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= 222 222 222 222 222 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 10038 LenP2D= 31344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.17D-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= 221 221 221 221 221 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -791.244671002043 -791.329497036471 -0.084826034428 -791.573757491450 -0.244260454978 -788.850662399637 2.723095091813 -791.409453904147 -2.558791504510 -791.663399109071 -0.253945204925 -791.673255200168 -0.009856091097 -791.675460065728 -0.002204865560 -791.675813922955 -0.000353857227 -791.675829508064 -0.000015585109 -791.675831336318 -0.000001828254 -791.675830862220 0.000000474098 -791.675830944312 -0.000000082092 -791.675830998318 -0.000000054007 -791.675831040529 -0.000000042211 -791.675831045276 -0.000000004746 -791.675831045561 -0.000000000286 -791.675831045639 -0.000000000078 -791.675831045590 0.000000000049 -791.675831046 19 7.881811944183e+02 -4.391879092268e+03 1.536238100452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15611360e+00 1.17544183e+00 -5.14256178e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017999827 -0.076461581 0.008772785 -0.006453744 -0.000905683 -0.020889380 0.000731767 0.001097175 0.002834273 0.004265489 0.001383451 0.005732939 -0.000044269 -0.000527160 -0.001285492 0.002777380 -0.007553287 0.001686243 0.009221855 0.000742558 0.000056133 -0.000077383 -0.000011267 -0.004190051 -0.022565178 0.068402215 -0.008213422 0.020948614 0.005385245 0.000296231 0.013985901 -0.007556537 0.001819741 -0.016699605 0.002532732 0.008864050 -0.025421582 -0.012734436 0.000234939 0.001644106 -0.006309770 -0.000149589 0.001835041 0.008385523 -0.001863580 -0.006232378 -0.003390571 -0.000492940 0.001207997 0.006021766 -0.001269917 0.000602768 0.000890088 0.014535680 0.000941143 0.002438809 0.014192327 -0.000651616 0.000811372 -0.001227406 -0.001375124 0.000630723 0.001519503 0.002627609 0.000398566 -0.001232756 -0.002145928 -0.000297428 0.001155656 0.000043473 0.001633216 -0.000142390 -0.001841617 0.001696330 0.001001134 0.000766526 0.000106132 -0.000563295 0.000650038 0.000135123 0.000295188 -0.001321304 0.000630527 0.000608467 -0.001406660 0.000500180 -0.000868720 -0.004605285 0.003555487 -0.002129576 0.001884410 -0.002976572 -0.005939927 0.005331982 0.003840095 0.002879200 -0.001283428 0.006801504 -0.000708191 0.003827188 0.002541381 0.000113381 0.001651304 -0.002860606 0.000369466 0.000497806 0.002240868 -0.000517000 -0.000863425 -0.002727269 0.000004172 0.000421133 0.003014085 -0.000821263 0.002026921 -0.001175977 -0.005960383 0.000437569 0.001764238 -0.000062956 -0.002237800 0.001419533 -0.001587271 0.001927055 -0.001388962 -0.005934283 -0.002621306 -0.000435029 -0.001293607 -0.000407269 -0.001686790 0.000371886 0.076461581 0.010706417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.690165264337 -791.690190995344 -0.000025731007 -791.690190206916 0.000000788428 -791.690191183499 -0.000000976583 -791.690191186777 -0.000000003278 -791.690191193828 -0.000000007050 -791.690191194175 -0.000000000348 -791.690191194170 0.000000000006 -791.690191194188 -0.000000000018 -791.690191194 9 7.874582701881e+02 -4.369305130084e+03 1.525451410461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.723069 -14.038790 -9.960524 -9.956657 -9.942519 -9.942031 -9.909437 -9.908671 -9.908294 -9.907327 -9.907069 -9.905011 -9.889778 -9.886979 -9.876845 -9.876746 -9.876563 -9.873013 -9.869513 -0.915009 -0.881452 -0.776618 -0.719372 -0.715119 -0.689174 -0.687206 -0.670976 -0.666915 -0.637118 -0.614235 -0.581790 -0.555764 -0.548294 -0.528625 -0.506058 -0.484332 -0.479915 -0.459227 -0.438146 -0.432929 -0.427535 -0.411046 -0.407976 -0.395206 -0.390145 -0.384489 -0.381590 -0.379410 -0.377388 -0.365942 -0.352263 -0.351929 -0.343496 -0.339068 -0.333784 -0.330345 -0.324224 -0.312451 -0.301196 -0.295399 -0.291597 -0.288529 -0.280120 -0.273642 -0.261930 -0.259579 -0.254965 -0.230236 -0.222100 -0.176574 -0.169090 -0.084835 -0.039097 -0.010264 0.043835 0.057923 0.070527 0.083675 0.087749 0.089922 0.099460 0.110956 0.114091 0.117961 0.121402 0.124853 0.128289 0.130030 0.130550 0.136934 0.143171 0.156852 0.160159 0.162167 0.163999 0.172957 0.175634 0.178323 0.185317 0.188394 0.194264 0.196548 0.201240 0.204375 0.213211 0.217531 0.219323 0.222972 0.227273 0.230680 0.240468 0.254016 0.256540 0.260782 0.270977 0.272543 0.283851 0.291232 0.293403 0.294893 0.304683 0.310870 0.311952 0.313436 0.316570 0.323593 0.326625 0.328893 0.334559 0.334920 0.341465 0.342326 0.355622 0.358277 0.364711 0.369399 0.372309 0.381009 0.387642 0.395150 0.407915 0.409346 0.420583 0.421881 0.427960 0.437789 0.439725 0.444580 0.449281 0.456000 0.465112 0.478830 0.483495 0.490722 0.506414 0.507884 0.519318 0.527010 0.534122 0.546523 0.570873 0.578124 0.587888 0.605705 0.608605 0.645879 0.656112 0.668331 0.679967 0.708920 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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 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 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 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 1.13253 0.85918 0.97396 0.86959 1.32627 1.06483 0.97528 0.45187 0.22781 0.36692 1.15908 0.83122 0.80877 0.70169 0.94527 0.93256 1.21547 0.07918 0.04191 0.43307 1.17431 0.81424 0.72169 0.63144 0.85989 0.87887 0.91253 0.05149 0.15382 0.17228 1.17433 0.81423 0.72415 0.62857 0.86927 0.88571 0.88884 0.11344 0.13021 0.15739 1.17427 0.81425 0.72334 0.61488 0.84579 0.88987 0.92823 0.04375 0.10754 0.23999 1.17431 0.81432 0.72458 0.61441 0.91258 0.88704 0.84914 0.17391 0.16449 0.05296 1.17427 0.81411 0.72367 0.65967 0.87796 0.88926 0.90867 0.08789 0.17934 0.21748 1.17426 0.81440 0.72546 0.67925 0.91592 0.90755 0.87574 0.24118 0.21478 0.14652 1.17464 0.81383 0.78712 0.35844 0.93059 0.85735 0.66737 0.04660 0.01195 0.18341 1.17435 0.81397 0.74650 0.54803 0.90525 0.92355 0.79491 0.03241 0.11053 0.28374 1.17432 0.81397 0.75280 0.41475 0.90962 0.90881 0.80206 -0.12721 -0.38509 0.21676 1.17443 0.81407 0.76716 0.32961 0.83533 0.94358 0.78328 -0.08483 -0.15590 0.19103 1.17445 0.81388 0.76033 0.55802 0.92264 0.96381 0.70075 -0.00160 0.18268 0.21540 1.17441 0.81395 0.75256 0.57682 0.92447 0.93605 0.74063 0.10427 0.15204 0.24393 1.17439 0.81394 0.75077 0.57803 0.93023 0.93032 0.74618 0.12253 0.11931 0.23648 1.17430 0.81407 0.74336 0.55155 0.93056 0.90201 0.80550 0.07980 0.08582 0.28315 1.17431 0.81404 0.74491 0.54464 0.91379 0.91992 0.80084 0.02353 0.13853 0.28258 1.17426 0.81439 0.73368 0.70684 0.86675 0.86668 0.95296 0.16866 0.14552 0.21532 1.17426 0.81439 0.73364 0.70670 0.93557 0.79743 0.95352 0.21840 0.09735 0.21558 0.51486 0.29314 0.51453 0.30103 0.51448 0.29552 0.51428 0.28974 0.51219 0.27830 0.51305 0.25949 0.51502 0.29123 0.51515 0.27064 0.50869 0.26662 0.50754 0.26657 0.51245 0.26894 0.51131 0.27542 0.51089 0.28219 0.51653 0.27094 0.51021 0.22240 0.51553 0.25082 0.51762 0.25705 0.51776 0.24322 0.51794 0.24486 0.51045 0.25065 0.51316 0.26779 0.51041 0.25111 0.51058 0.25157 0.51060 0.25120 0.51315 0.26710 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.248238 -0.148229 -0.370558 -0.386145 -0.381904 -0.367741 -0.532316 -0.695069 0.168699 -0.333253 0.519199 0.402254 -0.290358 -0.419140 -0.402187 -0.370131 -0.357082 -0.645043 -0.646842 0.191994 0.184440 0.189997 0.195981 0.209511 0.227461 0.193751 0.214207 0.224697 0.225894 0.218608 0.213268 0.206917 0.212536 0.267392 0.233648 0.225331 0.239026 0.237197 0.238906 0.219052 0.238476 0.237853 0.238193 0.219746 0.00000 -2.78789051e+00 1.32458320e+00 -1.62478320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0861 3.3668 -0.4130 7.8561 -73.4826 -113.0956 -121.1861 3.4392 2.5856 1.0924 29.1055 -10.5075 -18.5980 3.4392 2.5856 1.0924 -409.5756 -7.3741 23.0662 -65.4299 28.4776 -8.2872 -3.3338 -5.9450 4.1770 2.8780 -14686.1143 -838.4413 -403.5158 -139.9601 185.1535 25.2870 -2.0511 29.3235 -3.9234 -2883.4938 -3031.2860 -211.7006 5.9819 5.9070 -0.4535 0 -791.6901912 5.347E-9 1.552E-5 21.6392277,-7.8120392,-13.8271886,2.5569261,1.9223067,0.8121651 C01 [X(C17H25N1O1)] -2.7878905 1.3245832 -0.1624783 @ 0.000002460 -0.000047506 0.000008919 -0.000038900 -0.000007720 -0.000020023 -0.000006524 -0.000008548 0.000001840 -0.000009073 -0.000014678 -0.000009801 0.000015054 0.000006150 -0.000003417 0.000006226 0.000006956 -0.000009428 -0.000032430 -0.000010052 0.000006600 0.000008057 -0.000013122 0.000017270 0.000034022 0.000038495 -0.000018963 -0.000021820 -0.000001023 0.000001533 -0.000019914 0.000016830 -0.000004210 0.000074435 -0.000019277 0.000025610 0.000028002 -0.000007752 0.000000666 0.000021466 -0.000011430 -0.000000752 0.000020190 0.000002191 0.000004102 -0.000038078 0.000015812 0.000007379 -0.000018178 0.000012365 0.000004793 -0.000016547 -0.000037824 0.000007269 -0.000018296 0.000060397 0.000029287 -0.000004241 0.000007263 -0.000007590 -0.000001478 -0.000001600 -0.000000065 -0.000000572 0.000007470 0.000006748 0.000008288 -0.000004712 0.000007221 -0.000001006 -0.000002792 0.000006919 -0.000003766 0.000000813 -0.000001718 -0.000003538 -0.000001240 -0.000000214 0.000001651 -0.000011919 -0.000002072 0.000001557 0.000004375 0.000002571 0.000005956 0.000001765 -0.000003072 -0.000009969 -0.000005098 0.000000926 0.000001196 -0.000012734 -0.000006304 0.000008978 0.000004155 -0.000007992 -0.000004552 0.000016833 0.000001662 -0.000013746 -0.000001312 0.000006011 -0.000000603 -0.000004286 0.000001173 0.000004863 0.000006917 -0.000002292 -0.000011853 -0.000000697 -0.000009899 0.000002379 0.000002163 -0.000015892 0.000010167 0.000008904 -0.000001709 0.000002326 0.000012806 -0.000005377 0.000002855 0.000006485 0.000001304 0.000000681 0.000002145 -0.000013768 0.000011172 -0.000007886 -0.000008742 0.000003107 -0.000008081 0.000003494 234.18799999999987 AuxInfo=1/0/N:8,18,19,6,4,3,5,7,14,15,13,16,17,10,11,12,9,2,1/E:(2,3)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;;s2;s10s11;s11;s11;s12s14;s12s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000284651 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:8,18,19,6,4,3,5,7,14,15,13,16,17,10,11,12,9,2,1/E:(2,3)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;;s2;s10s11;s11;s11;s12s14;s12s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14089.inp" -scrdir="/scratch/" chk=000284651-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284651 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000084 0.000017 0.034319 0.013026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.7052783281 240 556 240 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 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 0 234.18799999999987 AuxInfo=1/0/N:8,18,19,6,4,3,5,7,14,15,13,16,17,10,11,12,9,2,1/E:(2,3)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;;s2;s10s11;s11;s11;s12s14;s12s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.621059 0.000000 4.380883 11.733990 0.000000 5.316373 13.160087 1.549865 0.000000 2.848308 10.633339 1.544967 2.594409 0.000000 5.483096 13.668282 2.618922 1.550583 3.180307 0.000000 2.452559 9.204078 2.563129 3.958193 1.538350 4.627694 0.000000 6.044733 13.812313 3.178278 2.594441 3.849954 1.545292 5.031009 0.000000 1.273342 8.135873 3.950223 5.175244 2.581569 5.602518 1.535531 6.040056 0.000000 2.418079 6.711209 5.121074 6.478142 3.924370 6.992791 2.558062 7.308845 1.480708 0.000000 4.342169 4.288341 7.670654 9.015035 6.440565 9.455413 5.107688 9.717362 3.887089 2.549834 0.000000 7.228372 1.394346 10.394094 11.801959 9.261164 12.293609 7.850653 12.468003 6.749336 5.336829 2.894008 0.000000 2.888142 5.744946 6.384694 7.663830 5.072574 8.054899 3.843277 8.384596 2.492928 1.375743 1.457406 4.350660 0.000000 5.135907 3.742357 8.875155 10.144794 7.550984 10.475081 6.328633 10.761390 4.969885 3.802959 1.426866 2.463644 2.491123 0.000000 5.324175 3.743753 8.004475 9.452331 6.969681 10.036894 5.498582 10.215053 4.582599 3.105409 1.428095 2.468843 2.544918 2.431364 0.000000 6.525717 2.466130 10.134964 11.451243 8.863163 11.820093 7.573752 12.060893 6.285503 5.017617 2.476892 1.433545 3.792892 1.401840 2.819449 0.000000 6.672529 2.466203 9.371665 10.833777 8.365496 11.427062 6.885203 11.568882 5.977295 4.502689 2.471614 1.436801 3.824018 2.811278 1.399508 2.453110 0.000000 9.391806 1.469740 12.818035 14.194211 11.626171 14.616243 10.261352 14.787011 9.070729 7.716595 5.186620 2.482004 6.597828 4.280620 4.950602 2.878813 3.810625 0.000000 9.497571 1.469740 12.201258 13.682344 11.237216 14.289569 9.745501 14.376590 8.851829 7.379757 5.183521 2.483545 6.615928 4.946791 4.277649 3.810325 2.878205 2.541288 0.000000 4.785264 11.726776 1.109664 2.189522 2.181630 2.891739 2.820171 2.866784 4.234852 5.268117 7.772795 10.413761 6.555520 9.012020 8.011142 10.227952 9.346827 12.846174 12.131979 0.000000 4.837543 11.646720 1.110425 2.173005 2.177757 3.548747 2.757113 4.154496 4.221111 5.208873 7.720625 10.339723 6.525256 8.989479 7.910450 10.191205 9.241213 12.792488 12.020386 1.772337 0.000000 6.337661 13.900428 2.178333 1.110107 3.533427 2.175541 4.735761 2.840725 6.076696 7.292031 9.841724 12.565118 8.539413 11.030165 10.164846 12.302854 11.523233 14.992203 14.335620 2.514325 2.457906 0.000000 5.338811 13.304717 2.175460 1.109829 2.839771 2.177272 4.232457 3.532484 5.313015 6.643951 9.136027 11.940396 7.768169 10.217016 9.634692 11.537782 11.017459 14.302652 13.869294 3.095430 2.493210 1.778312 0.000000 2.826864 10.839973 2.185955 2.799829 1.107678 3.453874 2.171323 4.470188 2.836052 4.208294 6.621670 9.461614 5.229600 7.647182 7.249790 8.982066 8.639614 11.776032 11.505594 3.099286 2.565648 3.799883 2.594501 0.000000 2.693651 10.825067 2.195216 2.883835 1.105728 2.887159 2.163350 3.390948 2.774771 4.185865 6.589229 9.443312 5.180560 7.589430 7.255370 8.934798 8.647008 11.739484 11.514840 2.532205 3.102224 3.891680 3.253841 1.763069 0.000000 6.381453 14.698982 3.547065 2.172231 4.156329 1.108637 5.649366 2.175400 6.591122 8.009130 10.461246 13.318228 9.043110 11.448438 11.075884 12.808546 12.470697 15.625537 15.340217 3.889477 4.337563 2.489339 2.457798 4.239299 3.895544 0.000000 4.709563 13.114629 2.892526 2.189101 2.871375 1.107568 4.331757 2.180244 5.039749 6.485063 8.856700 11.728307 7.424238 9.779454 9.568483 11.150440 10.961178 13.984985 13.829844 3.287786 3.892999 3.094066 2.511789 3.014053 2.318254 1.770965 0.000000 3.185331 9.115985 2.830260 4.250336 2.191807 5.216801 1.111210 5.725999 2.159499 2.765350 5.201567 7.801092 4.086678 6.495067 5.396526 7.659596 6.740721 10.244811 9.550499 3.203805 2.565729 4.888517 4.391643 2.530711 3.093442 6.173262 5.050756 0.000000 3.147678 9.151875 2.784656 4.265323 2.188836 4.835166 1.112144 4.893708 2.153980 2.798535 5.227838 7.835853 4.099889 6.501913 5.453048 7.673610 6.796046 10.264043 9.603259 2.584865 3.038620 4.903420 4.782753 3.098467 2.559035 5.918452 4.665724 1.765647 0.000000 5.437730 12.869183 2.914880 2.909728 3.409254 2.206198 4.343543 1.105352 5.321621 6.492823 8.849291 11.542585 7.566825 9.910391 9.303301 11.176683 10.634465 13.857380 13.411302 2.345580 3.925307 3.284527 3.913238 4.237743 2.892949 3.106378 2.533444 5.118437 4.038350 0.000000 6.536363 14.380535 4.206437 3.549648 4.668663 2.200118 5.849645 1.105709 6.688337 7.972738 10.287164 13.037204 8.946921 11.242958 10.870662 12.552083 12.214115 15.289431 15.006487 3.911207 5.220575 3.824106 4.360359 5.228594 4.015216 2.492799 2.541775 6.639056 5.707615 1.782673 0.000000 6.923562 14.445614 3.490176 2.832022 4.501523 2.199178 5.608058 1.106986 6.777719 7.978118 10.424817 13.121334 9.133694 11.539722 10.805486 12.807979 12.141906 15.484196 14.920540 3.048570 4.277145 2.629586 3.827774 5.144466 4.244801 2.562993 3.106889 6.163870 5.383258 1.786506 1.788409 0.000000 3.362534 6.620462 5.134546 6.604891 4.202137 7.275266 2.680552 7.500695 2.206639 1.098243 2.861999 5.312458 2.163872 4.264291 2.878385 5.289683 4.237272 7.777386 7.077822 5.168985 5.054787 7.289145 6.842714 4.608878 4.628510 8.316646 6.920411 2.591288 2.665125 6.647306 8.254493 8.040564 0.000000 2.498717 6.289236 6.562138 7.692627 5.120189 7.929083 4.147353 8.333753 2.630783 2.095742 2.184664 4.919608 1.101218 2.664416 3.499398 4.065179 4.656182 6.943288 7.317202 6.814868 6.827814 8.652180 7.730757 5.153234 5.066756 8.862207 7.175890 4.552728 4.540173 7.580093 8.797123 9.177662 3.095995 0.000000 4.860222 4.622467 8.921375 10.081823 7.503664 10.293666 6.443576 10.636904 4.972211 4.063578 2.178275 3.451340 2.688609 1.097290 3.428224 2.159301 3.908563 4.905865 5.920985 9.120215 9.131124 11.031746 10.105395 7.517723 7.432719 11.220507 9.509707 6.727146 6.714828 9.837545 11.040338 11.488267 4.753336 2.390710 0.000000 5.224635 4.614995 7.318512 8.812979 6.436599 9.497063 4.913497 9.641612 4.272367 2.828628 2.187399 3.450984 2.790612 3.432279 1.095915 3.915250 2.150903 5.917033 4.890717 7.277399 7.142273 9.445377 9.040994 6.793421 6.826528 10.546575 9.133667 4.697408 4.779380 8.729273 10.367758 10.147413 2.234897 3.873032 4.344948 0.000000 7.217602 2.723764 11.029568 12.296416 9.702319 12.595335 8.480315 12.854830 7.122335 5.943051 3.453985 2.198797 4.646319 2.155313 3.912447 1.093249 3.454687 2.532392 4.187605 11.147314 11.128863 13.185471 12.352753 9.772795 9.710763 13.559683 11.868067 8.613486 8.616931 11.986898 13.289908 13.646410 6.307342 4.719297 2.464162 5.008319 0.000000 7.457642 2.718367 9.756671 11.259396 8.884274 11.936025 7.364102 12.026333 6.636843 5.159544 3.449867 2.199323 4.695280 3.904633 2.152265 3.452859 1.093548 4.182364 2.525487 9.674493 9.540392 11.867884 11.479306 9.210558 9.239347 12.991021 11.554403 7.117500 7.188349 11.077134 12.720902 12.518436 4.684104 5.612887 5.001919 2.451493 4.375278 0.000000 9.265714 2.142468 12.825647 14.174705 11.595128 14.482406 10.275035 14.589068 9.030665 7.735654 5.215829 2.810905 6.559989 4.186784 5.163861 2.858782 4.169583 1.108531 3.287120 12.812314 12.894536 15.002399 14.325700 11.785602 11.604449 15.492785 13.813841 10.377424 10.236358 13.645546 15.020834 15.322815 7.886191 6.803364 4.673936 6.170343 2.321837 4.667720 0.000000 10.454025 2.109451 13.778812 15.179828 12.626458 15.630768 11.232436 15.773580 10.088116 8.705150 6.202006 3.386309 7.633309 5.363846 5.826857 3.963483 4.575494 1.101084 2.574665 13.780403 13.719428 15.950909 15.301630 12.794874 12.762765 16.650095 15.023706 11.177415 11.198211 14.827859 16.288914 16.444008 8.692409 8.021472 6.006847 6.723276 3.620525 4.730599 1.786853 0.000000 9.299733 2.144555 12.879079 14.206251 11.631737 14.643755 10.320389 14.924871 9.068894 7.772130 5.244565 2.826996 6.592211 4.213846 5.188115 2.880998 4.187082 1.108760 3.280397 13.001161 12.839722 15.038677 14.230228 11.677328 11.764574 15.617452 13.971537 10.276851 10.441583 14.043347 15.429877 15.655714 7.924501 6.833424 4.701194 6.194011 2.338375 4.679365 1.793648 1.786890 0.000000 9.440047 2.144384 11.918539 13.425811 11.029620 14.007704 9.519232 13.983736 8.719627 7.249111 5.226175 2.822891 6.602498 5.172770 4.195650 4.180569 2.869844 3.281807 1.108687 11.752446 11.760561 14.037007 13.697866 11.400689 11.282404 15.081217 13.596813 9.363149 9.254216 12.983619 14.606953 14.486382 6.858141 7.375601 6.185610 4.669406 4.681718 2.324052 3.761410 3.339905 4.163212 0.000000 9.443864 2.144088 11.946229 13.428951 11.037952 14.144223 9.538399 14.304254 8.729466 7.258736 5.227897 2.821460 6.606162 5.171346 4.198394 4.177505 2.871083 3.286373 1.108591 11.928902 11.670985 14.045968 13.567569 11.258313 11.417030 15.178808 13.726671 9.221972 9.451757 13.372077 14.997906 14.808878 6.873232 7.375588 6.183466 4.673317 4.676523 2.325880 4.168499 3.354769 3.758553 1.793779 0.000000 10.533802 2.109006 13.301273 14.780497 12.327694 15.376859 10.840539 15.455616 9.923767 8.456724 6.199713 3.386974 7.646361 5.824329 5.361339 4.575084 3.962865 2.574020 1.101038 13.228392 13.119971 15.436583 14.961967 12.585318 12.591380 16.427158 14.904168 10.647934 10.697433 14.484000 16.070999 16.004584 8.175918 8.295364 6.730158 5.991753 4.736216 3.613645 3.355326 2.130877 3.338395 1.786489 1.785972 0.000000 C17H25NO 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 0 234.18799999999987 AuxInfo=1/0/N:8,18,19,6,4,3,5,7,14,15,13,16,17,10,11,12,9,2,1/E:(2,3)(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;;s2;s10s11;s11;s11;s12s14;s12s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4615013 0.0800455 0.0778822 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= 10038 LenP2D= 31344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.17D-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= 221 221 221 221 221 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -791.266675304584 -791.308122966431 -0.041447661847 -791.547875610140 -0.239752643709 -788.773718723955 2.774156886185 -791.439512197480 -2.665793473525 -791.678408885008 -0.238896687527 -791.686124175858 -0.007715290851 -791.689496796224 -0.003372620366 -791.690111268051 -0.000614471828 -791.690134388334 -0.000023120283 -791.690136843479 -0.000002455145 -791.690186011087 -0.000049167608 -791.690186106420 -0.000000095333 -791.690186224591 -0.000000118171 -791.690186319846 -0.000000095255 -791.690186351311 -0.000000031465 -791.690186352123 -0.000000000812 -791.690186352237 -0.000000000115 -791.690186352280 -0.000000000043 -791.690186352270 0.000000000010 -791.690186352 20 7.874583274599e+02 -4.369305322262e+03 1.525451530122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209271. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.67D+03 3.80D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 5.32D+02 3.93D+00. 132 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.87D+00 2.05D-01. 132 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.87D-04 3.96D-03. 65 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 5.20D-08 1.64D-05. 6 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.60D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 9.59D-16 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 601 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.980 12.873 180.065 13.673 0.443 121.204 787.241 46.054 358.545 37.727 4.928 191.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2755.900S 2018-03-29T15:17:48.000+02:00 -18.72307 -14.03879 -9.96052 -9.95666 -9.94252 -9.94203 -9.90943 -9.90867 -9.90829 -9.90732 -9.90707 -9.90501 -9.88978 -9.88698 -9.87684 -9.87675 -9.87656 -9.87301 -9.86951 -0.91501 -0.88145 -0.77662 -0.71937 -0.71512 -0.68917 -0.68721 -0.67098 -0.66691 -0.63712 -0.61423 -0.58179 -0.55576 -0.54829 -0.52862 -0.50606 -0.48433 -0.47991 -0.45923 -0.43814 -0.43293 -0.42753 -0.41105 -0.40798 -0.39521 -0.39014 -0.38449 -0.38159 -0.37941 -0.37739 -0.36594 -0.35226 -0.35193 -0.34350 -0.33907 -0.33378 -0.33034 -0.32422 -0.31245 -0.30120 -0.29540 -0.29160 -0.28853 -0.28012 -0.27364 -0.26193 -0.25958 -0.25496 -0.23023 -0.22210 -0.17657 -0.16909 -0.08483 -0.03910 -0.01026 0.04384 0.05792 0.07053 0.08368 0.08775 0.08992 0.09946 0.11096 0.11409 0.11796 0.12140 0.12485 0.12829 0.13003 0.13055 0.13693 0.14317 0.15685 0.16016 0.16217 0.16400 0.17296 0.17564 0.17832 0.18532 0.18840 0.19427 0.19655 0.20124 0.20438 0.21321 0.21753 0.21932 0.22297 0.22727 0.23068 0.24047 0.25402 0.25654 0.26078 0.27099 0.27255 0.28386 0.29123 0.29340 0.29489 0.30469 0.31087 0.31195 0.31344 0.31657 0.32359 0.32663 0.32889 0.33456 0.33492 0.34147 0.34233 0.35562 0.35828 0.36472 0.36940 0.37231 0.38101 0.38764 0.39516 0.40791 0.40935 0.42059 0.42188 0.42796 0.43779 0.43973 0.44458 0.44928 0.45600 0.46511 0.47884 0.48349 0.49072 0.50641 0.50788 0.51932 0.52701 0.53412 0.54652 0.57087 0.57812 0.58789 0.60571 0.60860 0.64588 0.65612 0.66833 0.67997 0.70892 0.72761 0.75099 0.76905 0.79710 0.80053 0.82523 0.85212 0.88312 0.89099 0.89359 0.90584 0.92240 0.93721 0.94833 0.95306 0.96827 0.98430 0.99283 1.01047 1.01472 1.03035 1.04130 1.04328 1.04822 1.07203 1.08359 1.08793 1.09339 1.10075 1.10771 1.11840 1.12630 1.13749 1.14785 1.15267 1.16919 1.17893 1.19916 1.23135 1.27419 1.28842 1.30062 1.33310 1.34375 1.35598 1.38007 1.45155 1.46325 1.50693 1.55366 1.67865 22.30905 22.47388 22.51364 22.52117 22.54044 22.55742 22.57226 22.58031 22.60831 22.63513 22.66798 22.67839 22.69115 22.70614 22.75064 22.76882 22.79660 31.53745 41.56732 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.248244 -0.148183 -0.370627 -0.386111 -0.381899 -0.367709 -0.532322 -0.695091 0.168713 -0.333254 0.519216 0.402206 -0.290358 -0.419141 -0.402200 -0.370140 -0.357044 -0.645036 -0.646878 0.192015 0.184455 0.189989 0.195972 0.209512 0.227465 0.193743 0.214200 0.224699 0.225896 0.218612 0.213270 0.206919 0.212536 0.267386 0.233650 0.225332 0.239022 0.237191 0.238903 0.219046 0.238476 0.237856 0.238204 0.219753 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 N C C C C C C C C C C C C C C C C C -0.248244 -0.148183 0.005842 -0.000150 0.055078 0.040234 -0.081727 -0.056289 0.168713 -0.120718 0.519216 0.402206 -0.022972 -0.185491 -0.176867 -0.131118 -0.119853 0.051389 0.048935 0.00000 2.79452775e+00 1.30608334e+00 1.95393950e-01 4.28980087e+02 1.28727810e+01 1.80065237e+02 1.36732944e+01 4.42523174e-01 1.21203680e+02 -6.7385 -4.0647 -0.0008 -0.0005 0.0022 7.7731 17.0979 20.1292 36.4538 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 16.3319 20.0115 35.9870 42.4779 52.7987 70.8086 79.0807 90.4695 98.5593 111.2956 134.1089 158.6823 171.0911 176.7891 194.1215 198.1524 246.4640 257.2017 257.8712 298.5496 304.7400 364.5060 380.4641 402.9530 425.2772 450.1362 481.5620 508.4049 518.1177 530.1622 553.7361 634.4373 658.3167 710.2512 724.0650 736.3289 753.9864 798.5095 805.8793 820.6194 829.6312 847.4242 857.5065 886.5045 922.6890 940.8519 949.6396 960.3638 965.1908 993.7348 996.2660 1003.8649 1011.5525 1055.2655 1059.4908 1088.6592 1090.8928 1105.3715 1110.5126 1117.2371 1130.2877 1136.0656 1153.1012 1165.7124 1198.2914 1224.2533 1230.7552 1248.1249 1257.2321 1259.3015 1279.9122 1292.1468 1296.7002 1311.6952 1330.1404 1335.9849 1347.2754 1349.8615 1360.5129 1370.2432 1381.6801 1388.1708 1429.5949 1431.4725 1450.1618 1458.0741 1458.5214 1464.5842 1466.1839 1474.7098 1476.2085 1476.7880 1482.5930 1491.4645 1493.4359 1504.7434 1529.5890 1548.1992 1551.3157 1628.0215 1640.1069 2945.2646 2945.3395 2951.5605 2952.5302 2961.2283 2973.0627 2980.2609 2987.7987 2993.2191 2999.1209 3013.4064 3014.4989 3016.0814 3029.7682 3056.1505 3067.8519 3073.6688 3086.2101 3098.7624 3109.2966 3110.5736 3123.5620 3133.4521 3164.7973 3168.6927 4.4667 3.1370 3.6634 3.5023 5.4152 2.6547 2.5510 1.9445 3.0514 1.9662 2.1914 2.0484 2.3827 2.4605 1.2144 2.6606 3.0492 1.5036 2.2794 3.9644 3.0679 2.6083 3.4433 2.7471 2.9010 3.3690 2.8690 2.3210 2.8399 4.0586 2.2596 7.0036 5.2957 1.1942 4.2382 2.5488 1.4126 2.0298 1.2930 1.8187 3.7458 1.6113 1.6223 1.6891 4.1438 3.0860 1.3636 1.3542 1.7890 2.8823 2.0156 1.6215 1.2505 1.5061 2.8165 1.6451 1.6730 1.2374 1.3264 1.9750 1.5339 2.3189 1.6321 1.6857 1.1630 1.3677 1.3669 1.3117 2.8125 1.3210 1.1050 1.1725 1.5864 1.5592 1.4343 1.7053 1.6015 1.4485 1.6472 3.5615 4.0839 1.2239 1.2324 1.1024 2.5895 1.0777 1.2874 1.0403 1.0835 1.0478 1.0814 1.0457 1.0743 1.1097 1.0687 1.1257 2.7701 6.2457 6.5969 5.8754 5.8486 1.0368 1.0599 1.0593 1.0393 1.0607 1.0369 1.0616 1.0862 1.0728 1.0976 1.0994 1.0995 1.1030 1.1000 1.1021 1.0994 1.0997 1.0893 1.0967 1.0945 1.0897 1.0894 1.0879 1.0934 1.0943 0.0007 0.0007 0.0028 0.0037 0.0089 0.0078 0.0094 0.0094 0.0175 0.0143 0.0232 0.0304 0.0411 0.0453 0.0270 0.0616 0.1091 0.0586 0.0893 0.2082 0.1679 0.2042 0.2937 0.2628 0.3091 0.4022 0.3920 0.3535 0.4492 0.6721 0.4082 1.6609 1.3522 0.3549 1.3092 0.8142 0.4732 0.7625 0.4947 0.7216 1.5190 0.6817 0.7028 0.7821 2.0785 1.6095 0.7245 0.7359 0.9819 1.6770 1.1787 0.9628 0.7539 0.9881 1.8628 1.1488 1.1731 0.8908 0.9638 1.4524 1.1546 1.7634 1.2786 1.3497 0.9839 1.2078 1.2199 1.2039 2.6192 1.2343 1.0666 1.1534 1.5716 1.5806 1.4951 1.7933 1.7127 1.5551 1.7964 3.9398 4.5935 1.3896 1.4839 1.3309 3.2085 1.3499 1.6135 1.3148 1.3724 1.3426 1.3884 1.3437 1.3913 1.4544 1.4043 1.5018 3.8185 8.8204 9.3538 9.1750 9.2694 5.2992 5.4173 5.4372 5.3379 5.4802 5.4002 5.5553 5.7128 5.6632 5.8170 5.8822 5.8868 5.9116 5.9490 6.0650 6.0965 6.1210 6.1127 6.2045 6.2343 6.2121 6.2625 6.2933 6.4522 6.4737 0.9601 0.1532 0.7870 1.1397 0.3337 0.9720 1.0932 0.2302 0.9939 5.1017 0.0937 0.0374 1.3895 0.6973 0.2049 2.2937 0.4892 0.5172 1.4905 9.7696 0.4582 5.4767 3.2974 0.4033 0.2882 3.8668 5.3338 11.7177 1.6082 22.6326 6.9431 0.4220 10.7107 14.4133 4.2131 3.0835 9.1942 4.6528 0.6385 80.1284 5.6649 1.6547 2.0531 8.8410 10.5532 26.8472 2.0112 0.0637 9.0307 5.4488 10.4405 26.6522 31.0094 24.8758 52.6022 9.2948 163.6604 0.0276 1.0417 2.7766 5.2803 131.3059 5.7004 1.6461 140.1249 16.4020 12.7871 4.5482 25.3278 17.4262 1.9897 5.8044 21.0400 17.1973 9.1558 79.4484 44.8628 8.5587 5.3861 184.7375 43.8670 17.3518 15.2470 15.5605 48.0453 5.8120 23.8004 0.0061 1.8812 1.6171 19.5526 23.2895 27.1003 7.7271 3.7754 49.2062 675.8654 252.3114 268.7973 587.9375 22.0060 91.1337 31.9742 41.2325 142.5705 49.6379 37.5688 25.7174 22.2548 22.3686 16.0127 1.8119 46.1600 80.1095 57.3161 68.0235 63.5688 86.2258 0.9300 4.1191 46.9676 13.8307 10.2251 7.2702 25.4613 15.1584 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.18 -0.02 0.01 0.10 0.00 -0.02 -0.01 -0.02 -0.02 0.11 -0.01 -0.02 -0.05 0.04 0.02 0.19 0.00 -0.02 -0.14 0.14 0.09 0.18 0.00 -0.02 -0.16 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