Gaussian 09 GINC-KIMIK2079 CBGUSER 000216097 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:11,13,14,7,8,9,6,10,4,5,3,12,2,1/E:(2,3)(4,5)(9,10)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5s7;s6;s9;s3;s1s10;s12;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31663.inp" -scrdir="/scratch/" chk=000216097.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 000216097 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 16 14 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 12 39 3 4 5 6 11 15 7 16 17 8 18 19 9 20 21 8 22 23 24 25 10 26 27 12 28 29 30 31 32 13 14 33 34 35 36 37 38 1.4485 0.9711 1.5098 1.5024 1.5022 1.5488 1.5361 1.1232 1.5457 1.1052 1.1109 1.5453 1.1108 1.1067 1.5326 1.1062 1.1099 1.5387 1.1019 1.1014 1.1014 1.1019 1.5331 1.1096 1.1092 1.5448 1.106 1.1058 1.094 1.0988 1.0955 1.5357 1.527 1.0932 1.0939 1.0975 1.0991 1.0967 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 4 2 2 2 6 6 11 2 2 2 7 7 16 2 2 2 8 8 18 3 3 3 9 9 20 4 4 4 8 8 22 5 5 5 7 7 24 6 6 6 10 10 26 9 9 9 12 12 28 3 3 3 30 30 31 1 1 1 10 10 13 12 12 12 33 33 34 12 12 12 36 36 37 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 39 4 5 5 6 11 15 11 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 10 13 14 13 14 14 33 34 35 34 35 35 36 37 38 37 38 38 111.3798 112.7608 113.0138 104.3413 110.4191 109.1608 110.8098 110.5746 107.4192 108.4293 108.4857 112.4042 106.3398 111.9705 110.6582 106.8389 108.5185 106.3673 112.2193 110.6673 112.0842 106.836 113.5666 108.5344 109.0596 109.9897 109.5531 105.8421 105.6784 111.0956 111.072 111.0547 111.5645 106.4636 105.6437 111.0909 111.1272 111.5528 111.0487 106.4664 111.6876 109.5389 110.3386 110.2705 109.5905 105.2182 112.4824 109.8019 110.0159 109.5039 109.2366 105.5647 111.2269 110.9909 111.787 107.5999 107.8569 107.1753 109.5427 108.0182 103.096 110.4121 113.5101 111.8749 112.3813 111.6321 110.2688 107.7409 107.0625 107.521 110.5804 111.0099 111.9371 106.2988 108.2342 108.5731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 11 11 11 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 13 14 6 11 15 6 11 15 7 16 17 7 16 17 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 30 31 32 30 31 32 30 31 32 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 10 26 27 10 26 27 10 26 27 5 24 25 5 24 25 5 24 25 12 28 29 12 28 29 12 28 29 1 13 14 1 13 14 1 13 14 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -54.5308 65.7761 -175.6737 -176.5303 61.7115 -57.635 -58.4925 179.7493 60.4027 96.5656 -27.803 -144.379 -26.4503 -150.8189 92.6052 -96.3416 144.5601 28.0696 26.5094 -92.5889 150.9206 -59.6331 177.7105 62.8474 61.2861 -61.3703 -176.2334 179.4291 56.7727 -58.0903 170.0763 50.3103 -69.292 48.4123 -71.3538 169.0439 -69.1119 171.1221 51.5198 16.4349 -104.111 137.5834 141.0609 20.515 -97.7907 -99.8652 139.589 21.2833 -16.5643 -137.6877 103.9704 99.7933 -21.3301 -139.672 -141.0557 97.821 -20.5209 173.4497 50.9861 -64.3928 -64.6998 172.8366 57.4577 51.2422 -71.2214 173.3997 0.0726 120.8957 -120.5134 120.6451 -118.5318 0.0591 -120.7558 0.0672 118.6581 168.3777 46.1656 -69.5999 -69.5785 168.2094 52.444 45.7915 -76.4206 167.814 -55.2023 -174.0388 59.4187 67.1781 -51.6583 -178.2009 -177.6654 63.4982 -63.0444 -69.1823 169.6323 50.1803 50.578 -70.6074 169.9406 178.028 56.8427 -62.6094 53.7164 -64.0156 174.4835 -64.6906 177.5774 56.0764 169.5412 51.8091 -69.6918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9045 NPrTT= 44325 LenC2= 8298 LenP2D= 26980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.57D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00166 0.00279 0.00297 0.00327 0.00356 0.00387 0.00414 0.00516 0.00694 0.01027 0.02065 0.02198 0.03310 0.03351 0.03610 0.03869 0.04113 0.04225 0.04277 0.04682 0.04711 0.04728 0.04823 0.04997 0.05050 0.05351 0.05409 0.05481 0.05576 0.05614 0.05623 0.05705 0.05744 0.05910 0.06005 0.06184 0.06325 0.06743 0.06787 0.06934 0.08199 0.08421 0.08504 0.08671 0.08743 0.08967 0.09633 0.11469 0.12091 0.12485 0.12570 0.14762 0.15281 0.15704 0.15886 0.15989 0.16000 0.16005 0.16006 0.16017 0.16065 0.16209 0.16368 0.16888 0.18348 0.19730 0.20800 0.21813 0.22275 0.23038 0.24140 0.25649 0.26379 0.27800 0.28280 0.28378 0.28832 0.28939 0.29165 0.29372 0.29765 0.30882 0.31292 0.31619 0.32350 0.32501 0.32666 0.32694 0.32776 0.32885 0.33027 0.33052 0.33111 0.33408 0.33468 0.33537 0.33610 0.33636 0.33844 0.33878 0.33972 0.34038 0.34153 0.34350 0.34418 0.34489 0.34982 0.35700 0.40133 0.52532 RFO step: Lambda=-1.14040255D-07. 1 2 3 0.00190536 0.00000145 0.00000000 0.00000162 0.00000134 0.00000134 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 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 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 2.82335 1.87534 2.84690 2.81969 2.82878 2.94128 2.91863 2.11770 2.95158 2.07806 2.09485 2.97957 2.09171 2.08269 2.91877 2.09861 2.09654 2.95286 2.08982 2.08698 2.08753 2.08656 2.91699 2.08976 2.09194 2.93759 2.10377 2.09691 2.08841 2.08679 2.08710 2.92166 2.90665 2.09355 2.08949 2.08669 2.08262 2.08627 2.08797 1.88360 2.03786 1.97026 1.78051 1.90839 1.95807 1.92761 1.93157 1.86458 1.87116 1.85468 1.95272 1.87793 1.99196 1.90910 1.87451 1.87218 1.89670 1.93767 1.91345 1.96451 1.87856 1.99910 1.88602 1.90393 1.91899 1.89954 1.85047 1.80233 1.92236 1.96104 1.93238 1.96695 1.87902 1.82049 1.93107 1.94874 1.94729 1.94341 1.87410 1.95396 1.88361 1.92771 1.92966 1.89443 1.87293 2.00897 1.90725 1.91189 1.88150 1.89713 1.85036 1.90970 1.93959 1.95971 1.88471 1.87452 1.89301 1.91011 1.90038 1.81470 1.92593 1.97011 1.93843 1.93708 1.94130 1.92021 1.87940 1.89092 1.89338 1.92922 1.91905 1.93279 1.88533 1.89751 1.89897 -1.05779 1.04871 3.11626 2.89034 0.74051 -1.34587 -1.33732 2.79604 0.70965 1.42559 -0.75917 -2.81417 -0.73078 -2.91554 1.31265 -1.58017 2.63560 0.57277 0.62113 -1.44628 2.77407 -1.14938 2.98852 0.98420 1.01609 -1.12919 -3.13352 3.04753 0.90224 -1.10208 2.94003 0.86029 -1.26353 0.80329 -1.27644 2.88292 -1.22407 2.97939 0.85556 0.55423 -1.50995 2.67851 2.71473 0.65055 -1.44417 -1.46828 2.75073 0.65601 -0.28090 -2.37706 1.81983 1.77563 -0.32053 -2.40682 -2.41725 1.76977 -0.31652 2.96351 0.83605 -1.20642 -1.19229 2.96343 0.92097 0.82754 -1.29992 2.94081 -0.15844 1.92678 -2.26274 1.89874 -2.29922 -0.20556 -2.27874 -0.19352 1.90014 2.93545 0.81597 -1.20415 -1.24690 2.91681 0.89669 0.80305 -1.31642 2.94664 -1.06998 3.12232 0.94189 1.06340 -1.02748 3.07528 3.06175 0.97086 -1.20957 -1.15166 3.03945 0.94100 0.94510 -1.14698 3.03776 -3.13971 1.05140 -1.04705 0.97251 -1.10747 3.07653 -1.09587 3.10734 1.00816 3.01371 0.93373 -1.16545 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00005 -0.00004 -0.00001 -0.00002 0.00003 -0.00004 -0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 -0.00006 0.00001 0.00002 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 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0.00175 0.00166 0.00153 0.00157 0.00149 0.00135 0.00163 0.00155 0.00142 -0.00057 -0.00060 -0.00059 -0.00029 -0.00033 -0.00031 -0.00046 -0.00050 -0.00048 0.00067 0.00067 0.00072 0.00068 0.00068 0.00073 0.00073 0.00074 0.00078 0.00103 0.00083 0.00091 0.00111 0.00091 0.00100 0.00120 0.00100 0.00108 0.00104 0.00110 0.00107 0.00115 0.00121 0.00118 0.00133 0.00139 0.00136 -0.00097 -0.00063 -0.00075 -0.00096 -0.00061 -0.00073 -0.00099 -0.00064 -0.00076 0.00039 0.00042 0.00029 0.00045 0.00048 0.00035 0.00039 0.00042 0.00029 -0.00028 -0.00028 -0.00037 -0.00029 -0.00029 -0.00038 -0.00025 -0.00025 -0.00034 0.00010 0.00010 0.00018 0.00006 0.00005 0.00014 0.00008 0.00007 0.00015 -0.00071 -0.00071 -0.00078 -0.00060 -0.00059 -0.00067 -0.00067 -0.00067 -0.00074 -0.00005 -0.00001 0.00006 0.00002 0.00014 -0.00010 -0.00007 -0.00001 -0.00009 0.00004 -0.00008 -0.00007 -0.00005 0.00005 -0.00006 0.00000 -0.00001 -0.00004 -0.00005 0.00005 0.00000 0.00002 -0.00010 0.00006 0.00001 -0.00008 -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00018 -0.00018 0.00006 -0.00019 -0.00007 0.00017 0.00003 0.00011 -0.00004 0.00014 0.00003 -0.00012 -0.00004 -0.00001 -0.00002 0.00004 -0.00015 -0.00003 0.00020 -0.00006 -0.00001 -0.00004 0.00008 -0.00014 0.00002 -0.00003 0.00012 0.00002 0.00006 0.00000 0.00000 0.00002 -0.00009 0.00009 0.00029 -0.00026 0.00005 -0.00009 -0.00007 -0.00006 0.00011 0.00003 -0.00009 0.00004 -0.00003 -0.00019 0.00008 0.00007 0.00008 -0.00007 0.00005 0.00001 0.00002 -0.00008 0.00003 0.00000 0.00002 -0.00005 0.00000 -0.00001 0.00005 -0.00008 0.00009 0.00009 -0.00006 -0.00002 -0.00001 0.00002 -0.00003 -0.00011 0.00011 0.00002 0.00000 -0.00002 0.00000 -0.00073 -0.00070 -0.00061 0.00088 0.00103 0.00101 0.00068 0.00083 0.00081 0.00011 0.00004 0.00011 0.00041 0.00033 0.00041 -0.00015 -0.00033 -0.00021 -0.00044 -0.00062 -0.00050 0.00206 0.00200 0.00189 0.00186 0.00180 0.00169 0.00189 0.00183 0.00172 -0.00079 -0.00085 -0.00083 -0.00052 -0.00058 -0.00056 -0.00065 -0.00071 -0.00069 -0.00023 -0.00026 -0.00019 -0.00011 -0.00014 -0.00007 -0.00016 -0.00020 -0.00013 0.00026 0.00000 0.00006 0.00022 -0.00004 0.00002 0.00030 0.00004 0.00010 0.00081 0.00089 0.00085 0.00091 0.00099 0.00094 0.00105 0.00112 0.00108 -0.00001 0.00042 0.00031 0.00007 0.00050 0.00039 -0.00003 0.00040 0.00028 0.00042 0.00039 0.00024 0.00045 0.00042 0.00028 0.00039 0.00036 0.00021 -0.00090 -0.00089 -0.00099 -0.00086 -0.00086 -0.00095 -0.00080 -0.00079 -0.00088 0.00020 0.00019 0.00028 0.00017 0.00016 0.00025 0.00017 0.00015 0.00024 -0.00056 -0.00056 -0.00064 -0.00046 -0.00046 -0.00053 -0.00053 -0.00053 -0.00060 2.82331 1.87533 2.84696 2.81971 2.82892 2.94118 2.91856 2.11769 2.95149 2.07811 2.09476 2.97950 2.09166 2.08274 2.91871 2.09861 2.09653 2.95282 2.08978 2.08703 2.08752 2.08658 2.91689 2.08982 2.09195 2.93750 2.10376 2.09690 2.08840 2.08675 2.08704 2.92163 2.90662 2.09352 2.08945 2.08667 2.08262 2.08625 2.08794 1.88357 2.03768 1.97008 1.78057 1.90821 1.95800 1.92778 1.93159 1.86470 1.87112 1.85482 1.95275 1.87781 1.99192 1.90908 1.87450 1.87223 1.89655 1.93765 1.91366 1.96445 1.87855 1.99906 1.88610 1.90379 1.91901 1.89951 1.85059 1.80235 1.92242 1.96105 1.93238 1.96697 1.87893 1.82058 1.93136 1.94847 1.94735 1.94332 1.87403 1.95390 1.88372 1.92775 1.92957 1.89448 1.87290 2.00878 1.90734 1.91196 1.88158 1.89706 1.85042 1.90972 1.93961 1.95963 1.88474 1.87452 1.89303 1.91007 1.90037 1.81469 1.92598 1.97003 1.93852 1.93717 1.94124 1.92019 1.87939 1.89095 1.89336 1.92911 1.91915 1.93281 1.88533 1.89749 1.89896 -1.05852 1.04801 3.11565 2.89122 0.74154 -1.34486 -1.33664 2.79687 0.71046 1.42570 -0.75913 -2.81406 -0.73037 -2.91520 1.31306 -1.58032 2.63527 0.57256 0.62069 -1.44690 2.77357 -1.14732 2.99053 0.98609 1.01795 -1.12739 -3.13182 3.04942 0.90408 -1.10036 2.93924 0.85945 -1.26436 0.80277 -1.27702 2.88236 -1.22471 2.97868 0.85488 0.55400 -1.51022 2.67832 2.71462 0.65041 -1.44424 -1.46844 2.75053 0.65588 -0.28064 -2.37707 1.81989 1.77585 -0.32058 -2.40680 -2.41695 1.76981 -0.31641 2.96432 0.83694 -1.20557 -1.19139 2.96442 0.92191 0.82859 -1.29879 2.94188 -0.15844 1.92721 -2.26243 1.89881 -2.29872 -0.20518 -2.27877 -0.19312 1.90042 2.93587 0.81636 -1.20390 -1.24644 2.91723 0.89697 0.80344 -1.31606 2.94686 -1.07088 3.12142 0.94091 1.06254 -1.02834 3.07433 3.06095 0.97007 -1.21045 -1.15145 3.03964 0.94128 0.94527 -1.14682 3.03800 -3.13954 1.05156 -1.04681 0.97195 -1.10803 3.07589 -1.09632 3.10688 1.00762 3.01318 0.93320 -1.16606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000015 0.006664 0.001906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.207509e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 12 39 3 4 5 6 11 15 7 16 17 8 18 19 9 20 21 8 22 23 24 25 10 26 27 12 28 29 30 31 32 13 14 33 34 35 36 37 38 1.4941 0.9924 1.5065 1.4921 1.4969 1.5565 1.5445 1.1206 1.5619 1.0997 1.1085 1.5767 1.1069 1.1021 1.5445 1.1105 1.1094 1.5626 1.1059 1.1044 1.1047 1.1042 1.5436 1.1059 1.107 1.5545 1.1133 1.1096 1.1051 1.1043 1.1044 1.5461 1.5381 1.1079 1.1057 1.1042 1.1021 1.104 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 3 3 4 2 2 2 6 6 11 2 2 2 7 7 16 2 2 2 8 8 18 3 3 3 9 9 20 4 4 4 8 8 22 5 5 5 7 7 24 6 6 6 10 10 26 9 9 9 12 12 28 3 3 3 30 30 31 1 1 1 10 10 13 12 12 12 33 33 34 12 12 12 36 36 37 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 39 4 5 5 6 11 15 11 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 10 13 14 13 14 14 33 34 35 34 35 35 36 37 38 37 38 38 107.9222 116.761 112.8878 102.0157 109.343 112.1891 110.4437 110.6706 106.8327 107.2094 106.2651 111.8825 107.5974 114.1307 109.3831 107.4017 107.2682 108.6727 111.0205 109.6327 112.5579 107.6337 114.5399 108.0607 109.0869 109.9501 108.8356 106.0241 103.2657 110.1429 112.3595 110.7173 112.698 107.6598 104.3063 110.6421 111.6544 111.5717 111.3492 107.378 111.9537 107.9227 110.4499 110.5617 108.5431 107.3109 115.1055 109.2775 109.5434 107.8022 108.6976 106.018 109.418 111.1305 112.2832 107.986 107.4021 108.4613 109.4413 108.8837 103.9749 110.3478 112.879 111.064 110.9867 111.2285 110.0201 107.6814 108.342 108.4828 110.5361 109.9534 110.741 108.0215 108.7192 108.8028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 11 11 11 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 10 13 14 6 11 15 6 11 15 7 16 17 7 16 17 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 30 31 32 30 31 32 30 31 32 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 10 26 27 10 26 27 10 26 27 5 24 25 5 24 25 5 24 25 12 28 29 12 28 29 12 28 29 1 13 14 1 13 14 1 13 14 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -60.6071 60.0869 178.5483 165.6043 42.4284 -77.1127 -76.6228 160.2013 40.6602 81.6802 -43.4974 -161.2401 -41.8703 -167.048 75.2093 -90.5371 151.009 32.8173 35.5882 -82.8656 158.9427 -65.8545 171.2298 56.3906 58.2177 -64.6979 -179.5372 174.6104 51.6947 -63.1445 168.4511 49.2912 -72.3949 46.0252 -73.1346 165.1793 -70.1339 170.7063 49.0202 31.7548 -86.514 153.4675 155.5425 37.2736 -82.7448 -84.1261 157.6051 37.5866 -16.0945 -136.1957 104.2686 101.736 -18.3652 -137.9009 -138.4982 101.4006 -18.1351 169.7964 47.9019 -69.1225 -68.3134 169.7921 52.7677 47.4147 -74.4798 168.4958 -9.0778 110.3965 -129.6454 108.7898 -131.7359 -11.7777 -130.5623 -11.088 108.8702 168.1888 46.7517 -68.9925 -71.442 167.1209 51.3767 46.0115 -75.4255 168.8303 -61.3054 178.8955 53.9664 60.9286 -58.8705 176.2004 175.4251 55.626 -69.3031 -65.985 174.1478 53.9154 54.1503 -65.717 174.0507 -179.8919 60.2409 -59.9915 55.7205 -63.4536 176.2722 -62.7885 178.0374 57.7631 172.6729 53.4988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 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29.3856 6.0357 -2.0362 -5.2007 -0.6571 16.7229 10.2185 -2.3288 1.2090 -8.6676 -4949.6700 -743.0748 -506.2538 53.9894 -53.9371 15.7967 44.9065 33.4863 47.9920 -897.3557 -929.2169 -214.6923 55.3671 -3.4503 27.7810 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:11,13,14,7,8,9,6,10,4,5,3,12,2,1/E:(2,3)(4,5)(9,10)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5s7;s6;s9;s3;s1s10;s12;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.082481 0.000000 5.495026 1.506516 0.000000 7.177618 1.492114 2.553490 0.000000 7.015468 1.496926 2.502909 2.323179 0.000000 4.373880 2.499092 1.556456 3.870305 3.146993 0.000000 8.427112 2.443654 3.205489 1.561907 2.478982 4.605437 0.000000 8.398564 2.475497 3.277119 2.449758 1.576722 4.311907 1.562587 0.000000 3.061690 3.103908 2.608655 4.373674 3.980058 1.544545 5.483684 5.341391 0.000000 2.488924 4.412053 3.963150 5.776066 4.964551 2.559494 6.813321 6.428419 1.543604 0.000000 5.394171 2.532285 1.544473 2.938413 3.846797 2.550506 3.771596 4.380336 3.073816 4.552312 0.000000 1.494055 5.561172 5.220475 6.784725 6.252104 3.963966 7.996594 7.746811 2.614456 1.554504 5.516562 0.000000 2.473408 6.837547 6.495232 8.141960 7.316673 5.095764 9.271240 8.843332 3.956385 2.545237 6.931425 1.546075 0.000000 2.389142 5.514039 5.540876 6.542760 6.262634 4.582004 7.904684 7.770042 3.084358 2.577119 5.770987 1.538133 2.542756 0.000000 6.363402 2.169054 1.120638 2.976144 2.637899 2.165310 3.057588 2.974517 3.533871 4.722246 2.159952 6.092799 7.260944 6.549502 0.000000 7.028152 2.158414 2.741760 1.099664 3.316175 4.118428 2.247926 3.422872 4.476055 5.979797 2.498765 6.857678 8.306366 6.600638 3.254509 0.000000 7.495798 2.110787 3.449023 1.108545 2.654269 4.555538 2.194926 2.884055 4.806106 6.113529 3.858955 6.988276 8.318192 6.517751 3.977052 1.779686 0.000000 7.243292 2.127662 3.392940 2.742872 1.106885 3.838318 3.077770 2.209981 4.343848 5.182889 4.647888 6.329203 7.329200 6.126168 3.703926 3.781342 2.609155 0.000000 6.764078 2.153833 2.593477 3.292912 1.102113 2.762822 3.365719 2.243645 3.780219 4.517127 4.115188 5.931497 6.843216 6.172087 2.562014 4.181240 3.718917 1.782959 0.000000 4.403170 3.443932 2.174306 4.703588 4.047131 1.110538 5.282342 5.019419 2.188475 2.878822 2.807382 4.239275 5.248301 5.137281 2.411040 4.828386 5.504123 4.841021 3.542315 0.000000 4.932885 2.705146 2.186949 4.175563 2.791795 1.109441 4.718657 4.055295 2.173235 2.695779 3.505834 4.222508 5.122455 4.849201 2.503631 4.674812 4.751683 3.393921 2.086925 1.773235 0.000000 8.550596 2.919163 3.159085 2.202765 3.148627 4.648660 1.105887 2.210720 5.677230 7.048311 3.486551 8.272296 9.566802 8.331582 2.756374 2.479905 3.085156 3.959569 3.818746 5.116180 4.890996 0.000000 9.361787 3.387098 4.275865 2.229710 3.324656 5.675097 1.104381 2.234531 6.461923 7.796985 4.705919 8.918961 10.207510 8.701125 4.153189 2.775622 2.442579 3.669066 4.276907 6.378662 5.768019 1.784280 0.000000 9.220211 3.324975 4.315937 3.141753 2.221350 5.251202 2.220646 1.104673 6.180765 7.178194 5.420764 8.457798 9.492037 8.371378 4.066575 4.165906 3.231376 2.361429 2.868368 6.014361 4.872107 3.018181 2.403046 0.000000 8.712845 3.117261 3.464253 3.280221 2.233847 4.415019 2.217449 1.104161 5.671193 6.684217 4.601191 8.105504 9.133892 8.321754 2.813485 4.112595 3.900004 3.046109 2.428429 4.913384 4.100089 2.365269 2.913569 1.779911 0.000000 3.606769 2.669362 2.742579 3.824978 3.578077 2.158652 5.090340 5.000397 1.105856 2.191958 3.258881 2.973541 4.345777 2.879376 3.784754 4.000929 4.037490 3.716100 3.619429 3.079523 2.578690 5.473561 5.967137 5.726739 5.531848 0.000000 2.621924 3.641293 2.945954 4.686120 4.763664 2.192227 5.874088 5.987529 1.107004 2.166798 2.824933 2.749538 4.206091 3.211018 3.889972 4.522687 5.179135 5.195317 4.678868 2.488478 3.091079 5.939675 6.829885 6.892531 6.308563 1.782388 0.000000 2.716538 4.963783 4.223820 6.364570 5.449272 2.699378 7.251231 6.812129 2.180997 1.113269 4.791868 2.171184 2.748283 3.513370 4.786641 6.545403 6.843651 5.823015 4.845686 2.581802 2.817707 7.347707 8.293238 7.624743 6.894315 3.096059 2.602455 0.000000 3.440633 4.430611 4.246024 5.848674 4.665311 2.878001 6.792395 6.189249 2.181734 1.109635 5.128841 2.180299 2.734494 2.889871 4.927506 6.242084 6.077193 4.726786 4.124833 3.373616 2.579073 7.150572 7.741206 6.812034 6.464589 2.473579 3.080106 1.775501 0.000000 5.104450 3.469261 2.177532 4.022326 4.664835 2.675308 4.723675 5.218665 3.209835 4.509155 1.105140 5.438261 6.781971 5.937183 2.550878 3.581349 4.956251 5.520887 4.722998 2.486749 3.713439 4.293814 5.686178 6.296858 5.264960 3.717933 2.756742 4.517118 5.234100 0.000000 4.900358 2.727693 2.198750 3.034461 4.197722 2.919118 4.221055 4.911972 2.867767 4.376085 1.104281 5.080954 6.581911 5.106163 3.091077 2.441688 3.712489 4.786934 4.579390 3.354441 3.901922 4.143348 5.046669 5.862699 5.329349 2.836515 2.433581 4.809050 5.013155 1.787301 0.000000 6.450947 2.922340 2.213326 2.801142 4.144343 3.515131 3.362629 4.285323 4.151589 5.642501 1.104444 6.604986 8.031308 6.780794 2.453908 2.161009 3.795399 4.982515 4.570827 3.732670 4.359565 2.867009 4.174221 5.304462 4.477793 4.224613 3.905741 5.873685 6.169649 1.780790 1.792109 0.000000 2.786674 7.161480 6.622679 8.530529 7.589750 5.130361 9.548112 9.061443 4.228569 2.756004 7.079824 2.201047 1.107859 3.511115 7.260778 8.696994 8.827644 7.727046 6.992854 5.063188 5.129147 9.745213 10.541150 9.762945 9.221422 4.841552 4.456600 2.493524 3.008654 6.786222 6.876267 8.182443 0.000000 3.444468 6.875971 6.718277 8.204968 7.155791 5.329055 9.281928 8.711333 4.287557 2.852381 7.355090 2.202483 1.105710 2.810738 7.456888 8.502203 8.287769 7.038632 6.649737 5.618300 5.141625 9.677227 10.182296 9.252934 9.030339 4.507455 4.769976 3.188586 2.588648 7.328007 7.034252 8.438771 1.787191 0.000000 2.672814 7.696664 7.377113 8.927820 8.264747 6.039154 10.139430 9.797146 4.784455 3.504738 7.667160 2.186001 1.104229 2.789670 8.197436 9.015111 9.053763 8.235918 7.858373 6.180085 6.154207 10.441518 11.047994 10.441771 10.134757 5.102853 4.862241 3.730385 3.775717 7.495749 7.210607 8.757565 1.793490 1.793335 0.000000 2.589468 4.918090 4.989792 5.787473 5.861364 4.290599 7.227324 7.285096 2.774457 2.856733 5.026866 2.183971 3.500401 1.102077 6.064550 5.726813 5.760380 5.772660 5.935420 4.915851 4.741365 7.634897 7.983233 7.922620 7.895565 2.390116 2.701510 3.831723 3.327502 5.280444 4.238853 5.974334 4.355246 3.847909 3.763989 0.000000 2.648178 6.562001 6.580525 7.517323 7.343588 5.632947 8.923700 8.842554 4.115012 3.527819 6.685775 2.177996 2.735128 1.104008 7.601492 7.505824 7.443174 7.168833 7.272896 6.116069 5.930950 9.349348 9.688109 9.427687 9.414528 3.940193 4.079920 4.334074 3.861493 6.798373 5.947367 7.678123 3.765183 3.077139 2.523974 1.785003 0.000000 3.377100 5.396770 5.658393 6.446327 5.922231 4.724574 7.751566 7.466888 3.375896 2.821391 6.130819 2.188700 2.854693 1.104908 6.633949 6.671066 6.297235 5.619702 5.826134 5.424279 4.764027 8.298868 8.501281 7.947037 8.067516 2.951237 3.807742 3.841744 2.696521 6.432478 5.526230 7.110208 3.857916 2.677563 3.234205 1.793595 1.796103 0.000000 0.992386 6.415469 5.629432 7.577310 7.291808 4.406998 8.714039 8.627777 3.348617 2.655082 5.546508 2.032129 2.634970 3.263440 6.369741 7.436207 8.008881 7.628264 6.924224 4.194919 4.950725 8.740300 9.703077 9.498316 8.820416 4.120114 2.917823 2.454830 3.639065 5.082314 5.223339 6.605146 2.529345 3.672754 2.922363 3.517664 3.548635 4.155196 0.000000 1.4776076 0.2500489 0.2409591 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= 188 188 188 188 188 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9045 NPrTT= 44325 LenC2= 8249 LenP2D= 26724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.70D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -600.994268073385 -601.109501242079 -0.115233168694 -601.386548806951 -0.277047564872 -601.390506048182 -0.003957241231 -601.395947268146 -0.005441219963 -601.395996026144 -0.000048757999 -601.396003128403 -0.000007102258 -601.396005253727 -0.000002125324 -601.396005612059 -0.000000358332 -601.396005724821 -0.000000112762 -601.396005836639 -0.000000111818 -601.396005838256 -0.000000001617 -601.396005838437 -0.000000000181 -601.396005838438 -0.000000000002 -601.396005838426 0.000000000013 -601.396005838 15 5.986007204490e+02 -3.342370879044e+03 1.170623384051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 402653184 MDV= 237894392 LenX= 237894392 LenY= 237857851 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.92379777e-01 2.17240832e-02 9.12004011e-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 8 7 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 -0.002260578 0.008571313 -0.026277945 0.002974011 0.011008201 0.012885863 0.000551184 -0.001265659 0.000678515 -0.006754129 -0.005079694 -0.012834068 -0.008992927 -0.007691790 -0.008729878 0.004218791 -0.001338563 0.000382206 0.009949554 0.002999071 -0.001406410 0.002836808 -0.005408196 0.008546658 0.001808285 -0.002144803 -0.004609039 0.002087057 -0.004335010 -0.002928994 -0.000361654 0.000083090 -0.002533042 -0.004356719 -0.005456301 0.010061506 -0.003877868 -0.006115680 -0.002745264 0.003151436 -0.002392564 -0.004686951 -0.000721131 0.000391076 -0.000313630 -0.002639758 -0.003228988 0.000759951 0.003536349 0.000669684 0.001155321 0.002258209 -0.000916461 0.002653500 0.002039685 -0.000183709 -0.004747810 0.000130040 0.002104411 0.000582618 -0.002578484 0.002540894 0.000485611 0.000494872 0.001742642 0.001286554 0.001476752 -0.000791854 -0.001654901 0.000203545 -0.002342844 0.000246562 0.000161557 0.001398228 0.001815738 0.000929837 0.001733161 0.002725091 -0.000828735 -0.000717026 0.002743601 -0.002199532 0.003869690 0.001255490 0.000440191 -0.001999967 0.000834834 -0.002264418 0.005875133 0.004536739 -0.001555762 -0.002909363 -0.001919125 0.003752483 0.003812349 -0.001267633 0.001641832 0.006807521 0.006625134 0.000774802 -0.007004064 0.004264738 -0.003002851 -0.000238925 -0.004327651 0.002624655 0.001509074 -0.000116318 -0.005561224 0.000411999 -0.000347002 0.001426756 -0.006782605 0.004193375 -0.001512923 0.012816533 0.012726057 0.026277945 0.005031185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -601.405165056962 -601.405225316293 -0.000060259332 -601.405224566248 0.000000750045 -601.405333569345 -0.000109003097 -601.405334010331 -0.000000440986 -601.405333979040 0.000000031291 -601.405334034562 -0.000000055522 -601.405334035208 -0.000000000646 -601.405334035264 -0.000000000056 -601.405334035275 -0.000000000011 -601.405334035 10 5.981566873579e+02 -3.320724851852e+03 1.160072645342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 402653184 MDV= 237894392 LenX= 237894392 LenY= 237857851 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742395 -13.976356 -9.948516 -9.920095 -9.907549 -9.906107 -9.887458 -9.886635 -9.884167 -9.880723 -9.879653 -9.877656 -9.870559 -9.869866 -0.908993 -0.834222 -0.724025 -0.707055 -0.671520 -0.651247 -0.640609 -0.614060 -0.600542 -0.557969 -0.526029 -0.508193 -0.495508 -0.473310 -0.438244 -0.427799 -0.415324 -0.404533 -0.393035 -0.382891 -0.379981 -0.376407 -0.366856 -0.344006 -0.335381 -0.334451 -0.325739 -0.324253 -0.319328 -0.307849 -0.301389 -0.299013 -0.293724 -0.290013 -0.289346 -0.273458 -0.269843 -0.268001 -0.263831 -0.253347 -0.204976 -0.154213 0.049654 0.071110 0.091358 0.096121 0.098733 0.104415 0.108172 0.111853 0.117564 0.120971 0.126742 0.126885 0.131331 0.139012 0.152828 0.154460 0.156173 0.162907 0.166475 0.171109 0.174707 0.176675 0.183463 0.187110 0.190341 0.194322 0.201159 0.207202 0.210498 0.215907 0.226953 0.231183 0.239878 0.241478 0.247957 0.256583 0.265240 0.274298 0.278498 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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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13239 0.85942 0.94624 0.93025 1.33532 0.97445 1.11538 0.53911 0.24813 0.37813 1.15950 0.83078 0.83808 0.76805 1.09980 0.93158 0.94953 0.31984 0.10974 0.09804 1.17443 0.81407 0.73048 0.57581 0.88713 0.79780 0.87759 0.08024 -0.01460 0.04965 1.17436 0.81415 0.73359 0.63769 0.80064 0.95073 0.87209 0.09852 0.21339 0.12767 1.17437 0.81416 0.73458 0.63209 0.86137 0.88092 0.87602 0.10110 0.19117 0.16269 1.17433 0.81411 0.72323 0.64262 0.85747 0.91017 0.87981 0.04844 0.21220 0.16931 1.17434 0.81426 0.72716 0.60446 0.88783 0.90263 0.85636 0.15468 0.21375 0.11793 1.17434 0.81426 0.72646 0.61092 0.85591 0.90361 0.88415 0.10457 0.18951 0.17593 1.17425 0.81423 0.72044 0.62484 0.85488 0.92823 0.88749 0.03589 0.20091 0.13056 1.17433 0.81414 0.72321 0.64100 0.86665 0.90822 0.87674 0.04586 0.26429 0.15055 1.17423 0.81430 0.72395 0.71459 0.91996 0.89093 0.90104 0.23341 0.20598 0.20722 1.17456 0.81398 0.74560 0.47027 0.88274 0.71738 0.87273 -0.00085 -0.03434 0.05205 1.17427 0.81425 0.72643 0.69369 0.89016 0.91256 0.90429 0.18531 0.23221 0.20061 1.17423 0.81428 0.72637 0.69831 0.93322 0.90051 0.88298 0.23880 0.19327 0.16955 0.51782 0.29097 0.51897 0.24209 0.51649 0.27769 0.51732 0.25682 0.51839 0.27269 0.51430 0.29179 0.51622 0.29343 0.51607 0.26285 0.51418 0.27364 0.51535 0.26689 0.51622 0.26233 0.51133 0.24563 0.51330 0.26013 0.51359 0.29942 0.51296 0.28653 0.51057 0.26921 0.50996 0.24977 0.51321 0.27394 0.51093 0.28817 0.50955 0.27865 0.50874 0.25696 0.51088 0.24123 0.50979 0.26816 0.50982 0.29184 0.49214 0.18696 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 O N 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 -0.458821 -0.104930 0.027404 -0.422835 -0.428462 -0.431671 -0.453385 -0.439664 -0.371726 -0.464984 -0.785623 0.305881 -0.733781 -0.731531 0.191210 0.238942 0.205818 0.225862 0.208917 0.193914 0.190350 0.221080 0.212181 0.217754 0.221451 0.243042 0.226571 0.186985 0.200512 0.220219 0.240270 0.212855 0.200899 0.211797 0.234305 0.247885 0.222054 0.198348 0.320905 0.00000 5.11615439e-01 -8.62809500e-02 8.22372545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3004 -0.2193 2.0903 2.4715 -88.3838 -86.6896 -90.4512 1.2376 -7.2706 2.8019 0.1244 1.8186 -1.9430 1.2376 -7.2706 2.8019 22.5546 3.5212 -6.7946 0.5546 -9.2463 19.2735 9.7280 -1.2672 4.2260 -12.8676 -5281.1354 -661.8536 -539.8282 112.8693 -117.1697 75.2603 44.8141 -8.3698 38.6262 -948.0310 -978.4702 -210.1104 73.2792 -28.0504 43.9193 0 -601.405334 7.82E-9 2.223E-5 0.0924862,1.3520664,-1.4445526,0.9201018,-5.4055206,2.0831681 C01 [X(C12H25N1O1)] 0.5116154 -0.086281 0.8223725 @ 0.000031413 -0.000015178 -0.000025048 -0.000041531 -0.000052992 -0.000103734 0.000007623 0.000064892 0.000052393 0.000019318 -0.000020915 0.000051952 0.000041301 -0.000031866 0.000048199 0.000004994 -0.000010124 0.000002092 -0.000039446 0.000019915 0.000000904 -0.000032272 -0.000025056 -0.000038705 -0.000015371 0.000019441 -0.000013212 0.000028205 0.000013791 0.000009405 0.000009721 -0.000031323 -0.000015330 0.000017287 -0.000025745 0.000020577 -0.000009521 0.000028270 0.000016388 -0.000005828 -0.000003583 -0.000011729 -0.000004677 0.000007111 -0.000019367 -0.000001457 0.000016185 -0.000016759 -0.000008228 0.000022938 0.000030590 -0.000021664 0.000035170 0.000004124 -0.000015604 0.000021167 0.000031260 -0.000010239 0.000009070 -0.000016324 0.000020590 -0.000011051 -0.000012791 0.000002600 -0.000022278 -0.000002704 0.000025106 -0.000008596 -0.000003339 0.000024492 0.000013019 0.000013568 -0.000015638 0.000011285 0.000012452 -0.000008560 -0.000032466 -0.000010367 -0.000000883 0.000002368 -0.000009694 0.000001509 0.000010688 -0.000006922 -0.000019284 0.000000989 -0.000005757 0.000000418 -0.000005264 0.000001259 0.000013360 0.000001543 0.000004915 -0.000011051 -0.000011163 0.000006551 -0.000003107 -0.000004794 -0.000007817 0.000006745 0.000019890 -0.000007312 0.000010771 -0.000003236 -0.000003507 0.000003905 0.000002770 0.000006609 0.000007991 -0.000014310 -0.000000899 0.000000489 0.000015128 0.000002512 -0.000013475 -0.000005686 0.000015567 174.13449999999995 AuxInfo=1/0/N:11,13,14,7,8,9,6,10,4,5,3,12,2,1/E:(2,3)(4,5)(9,10)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5s7;s6;s9;s3;s1s10;s12;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000216097 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:11,13,14,7,8,9,6,10,4,5,3,12,2,1/E:(2,3)(4,5)(9,10)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5s7;s6;s9;s3;s1s10;s12;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32492.inp" -scrdir="/scratch/" chk=000216097-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 000216097 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 16 14 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 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 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 (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| 0.000339 0.000076 0.067184 0.027728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.234918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.0901827338 190 436 190 56 56 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 39 39 39 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 0 174.13449999999995 AuxInfo=1/0/N:11,13,14,7,8,9,6,10,4,5,3,12,2,1/E:(2,3)(4,5)(9,10)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5s7;s6;s9;s3;s1s10;s12;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.082481 0.000000 5.495026 1.506516 0.000000 7.177618 1.492113 2.553491 0.000000 7.015467 1.496925 2.502909 2.323179 0.000000 4.373880 2.499093 1.556455 3.870305 3.146992 0.000000 8.427112 2.443653 3.205489 1.561907 2.478982 4.605436 0.000000 8.398565 2.475496 3.277119 2.449758 1.576722 4.311907 1.562587 0.000000 3.061689 3.103908 2.608655 4.373674 3.980058 1.544546 5.483684 5.341391 0.000000 2.488924 4.412053 3.963150 5.776066 4.964550 2.559494 6.813321 6.428419 1.543604 0.000000 5.394172 2.532286 1.544473 2.938413 3.846797 2.550506 3.771596 4.380336 3.073817 4.552312 0.000000 1.494055 5.561173 5.220475 6.784725 6.252103 3.963966 7.996594 7.746811 2.614455 1.554504 5.516562 0.000000 2.473409 6.837548 6.495231 8.141960 7.316673 5.095764 9.271240 8.843332 3.956385 2.545237 6.931425 1.546076 0.000000 2.389142 5.514040 5.540875 6.542760 6.262634 4.582004 7.904684 7.770042 3.084358 2.577119 5.770988 1.538133 2.542756 0.000000 6.363402 2.169054 1.120639 2.976144 2.637898 2.165309 3.057587 2.974517 3.533872 4.722246 2.159952 6.092799 7.260944 6.549502 0.000000 7.028153 2.158414 2.741761 1.099664 3.316176 4.118428 2.247926 3.422872 4.476055 5.979797 2.498764 6.857678 8.306367 6.600638 3.254509 0.000000 7.495798 2.110786 3.449023 1.108546 2.654269 4.555538 2.194926 2.884055 4.806106 6.113529 3.858956 6.988275 8.318192 6.517751 3.977052 1.779686 0.000000 7.243292 2.127662 3.392940 2.742872 1.106886 3.838318 3.077770 2.209981 4.343848 5.182889 4.647888 6.329203 7.329199 6.126168 3.703926 3.781342 2.609154 0.000000 6.764078 2.153833 2.593477 3.292912 1.102112 2.762822 3.365718 2.243645 3.780220 4.517127 4.115188 5.931497 6.843216 6.172087 2.562014 4.181240 3.718917 1.782960 0.000000 4.403171 3.443932 2.174306 4.703588 4.047130 1.110538 5.282341 5.019419 2.188476 2.878822 2.807383 4.239275 5.248302 5.137282 2.411040 4.828386 5.504123 4.841022 3.542315 0.000000 4.932885 2.705146 2.186949 4.175563 2.791794 1.109441 4.718657 4.055295 2.173236 2.695780 3.505834 4.222508 5.122456 4.849201 2.503631 4.674812 4.751683 3.393921 2.086925 1.773236 0.000000 8.550596 2.919163 3.159086 2.202765 3.148627 4.648660 1.105888 2.210720 5.677230 7.048312 3.486551 8.272296 9.566802 8.331583 2.756374 2.479904 3.085156 3.959570 3.818746 5.116180 4.890996 0.000000 9.361787 3.387098 4.275866 2.229709 3.324657 5.675097 1.104381 2.234531 6.461923 7.796985 4.705919 8.918961 10.207510 8.701125 4.153190 2.775622 2.442579 3.669066 4.276907 6.378662 5.768019 1.784280 0.000000 9.220210 3.324974 4.315937 3.141753 2.221351 5.251201 2.220645 1.104672 6.180765 7.178194 5.420763 8.457797 9.492037 8.371377 4.066574 4.165905 3.231375 2.361429 2.868367 6.014361 4.872106 3.018181 2.403046 0.000000 8.712845 3.117262 3.464254 3.280221 2.233848 4.415019 2.217449 1.104162 5.671193 6.684217 4.601191 8.105504 9.133892 8.321755 2.813485 4.112595 3.900004 3.046110 2.428429 4.913383 4.100089 2.365270 2.913570 1.779911 0.000000 3.606769 2.669363 2.742578 3.824978 3.578077 2.158652 5.090340 5.000397 1.105856 2.191958 3.258881 2.973541 4.345777 2.879376 3.784754 4.000929 4.037490 3.716100 3.619429 3.079524 2.578690 5.473561 5.967137 5.726739 5.531848 0.000000 2.621924 3.641293 2.945954 4.686120 4.763664 2.192227 5.874088 5.987529 1.107004 2.166798 2.824933 2.749537 4.206091 3.211018 3.889972 4.522687 5.179134 5.195316 4.678868 2.488478 3.091079 5.939675 6.829885 6.892530 6.308563 1.782387 0.000000 2.716538 4.963784 4.223820 6.364570 5.449271 2.699379 7.251231 6.812130 2.180997 1.113269 4.791869 2.171183 2.748283 3.513370 4.786641 6.545403 6.843651 5.823016 4.845687 2.581802 2.817708 7.347708 8.293238 7.624743 6.894315 3.096059 2.602454 0.000000 3.440634 4.430612 4.246024 5.848675 4.665311 2.878002 6.792395 6.189249 2.181734 1.109635 5.128842 2.180299 2.734493 2.889871 4.927506 6.242085 6.077193 4.726786 4.124834 3.373616 2.579073 7.150573 7.741207 6.812034 6.464590 2.473579 3.080106 1.775501 0.000000 5.104450 3.469262 2.177532 4.022326 4.664835 2.675309 4.723675 5.218665 3.209836 4.509156 1.105140 5.438261 6.781972 5.937183 2.550879 3.581349 4.956251 5.520887 4.722998 2.486749 3.713439 4.293813 5.686178 6.296858 5.264960 3.717933 2.756742 4.517119 5.234101 0.000000 4.900358 2.727693 2.198750 3.034461 4.197722 2.919119 4.221055 4.911972 2.867766 4.376085 1.104282 5.080953 6.581911 5.106163 3.091077 2.441688 3.712489 4.786934 4.579391 3.354441 3.901923 4.143348 5.046669 5.862698 5.329350 2.836514 2.433582 4.809050 5.013155 1.787302 0.000000 6.450947 2.922340 2.213325 2.801142 4.144343 3.515131 3.362628 4.285323 4.151589 5.642500 1.104444 6.604985 8.031308 6.780794 2.453908 2.161008 3.795398 4.982515 4.570827 3.732669 4.359565 2.867009 4.174221 5.304461 4.477793 4.224612 3.905741 5.873685 6.169649 1.780790 1.792109 0.000000 2.786674 7.161480 6.622678 8.530528 7.589749 5.130361 9.548112 9.061443 4.228569 2.756004 7.079825 2.201047 1.107858 3.511115 7.260777 8.696994 8.827643 7.727046 6.992854 5.063189 5.129148 9.745213 10.541149 9.762944 9.221422 4.841552 4.456600 2.493524 3.008653 6.786223 6.876266 8.182442 0.000000 3.444468 6.875972 6.718277 8.204969 7.155791 5.329055 9.281928 8.711334 4.287557 2.852381 7.355091 2.202484 1.105709 2.810738 7.456888 8.502203 8.287770 7.038632 6.649738 5.618301 5.141626 9.677228 10.182296 9.252934 9.030340 4.507455 4.769976 3.188586 2.588648 7.328008 7.034252 8.438771 1.787190 0.000000 2.672813 7.696664 7.377112 8.927820 8.264746 6.039154 10.139429 9.797146 4.784455 3.504738 7.667160 2.186001 1.104228 2.789670 8.197436 9.015111 9.053763 8.235918 7.858373 6.180085 6.154207 10.441518 11.047994 10.441770 10.134757 5.102853 4.862240 3.730384 3.775716 7.495749 7.210606 8.757564 1.793489 1.793334 0.000000 2.589468 4.918090 4.989791 5.787473 5.861364 4.290599 7.227323 7.285096 2.774456 2.856733 5.026867 2.183971 3.500402 1.102077 6.064550 5.726813 5.760379 5.772660 5.935420 4.915851 4.741365 7.634897 7.983233 7.922620 7.895565 2.390116 2.701510 3.831723 3.327501 5.280444 4.238852 5.974334 4.355246 3.847909 3.763989 0.000000 2.648179 6.562001 6.580524 7.517322 7.343588 5.632947 8.923700 8.842554 4.115012 3.527819 6.685775 2.177996 2.735128 1.104007 7.601492 7.505824 7.443174 7.168832 7.272895 6.116069 5.930950 9.349348 9.688109 9.427686 9.414528 3.940193 4.079920 4.334074 3.861492 6.798374 5.947367 7.678122 3.765182 3.077139 2.523974 1.785003 0.000000 3.377100 5.396770 5.658393 6.446327 5.922231 4.724574 7.751565 7.466888 3.375896 2.821391 6.130819 2.188700 2.854693 1.104908 6.633949 6.671066 6.297235 5.619702 5.826134 5.424279 4.764027 8.298868 8.501280 7.947036 8.067516 2.951237 3.807742 3.841744 2.696520 6.432478 5.526230 7.110208 3.857915 2.677563 3.234205 1.793595 1.796102 0.000000 0.992386 6.415469 5.629432 7.577310 7.291807 4.406998 8.714039 8.627778 3.348617 2.655082 5.546509 2.032128 2.634970 3.263440 6.369741 7.436207 8.008881 7.628264 6.924224 4.194920 4.950726 8.740301 9.703078 9.498316 8.820416 4.120114 2.917823 2.454830 3.639065 5.082315 5.223339 6.605146 2.529345 3.672753 2.922362 3.517663 3.548635 4.155196 0.000000 C12H25NO 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 0 174.13449999999995 AuxInfo=1/0/N:11,13,14,7,8,9,6,10,4,5,3,12,2,1/E:(2,3)(4,5)(9,10)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5s7;s6;s9;s3;s1s10;s12;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4776075 0.2500489 0.2409591 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= 9045 NPrTT= 44325 LenC2= 8249 LenP2D= 26724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.70D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -601.017380790657 -601.124705593126 -0.107324802469 -601.393062392096 -0.268356798970 -601.398977440564 -0.005915048468 -601.404912856174 -0.005935415610 -601.404958442490 -0.000045586316 -601.404966214243 -0.000007771753 -601.405336469940 -0.000370255697 -601.405336717142 -0.000000247202 -601.405336941827 -0.000000224684 -601.405337031177 -0.000000089351 -601.405337032419 -0.000000001242 -601.405337032537 -0.000000000118 -601.405337032556 -0.000000000020 -601.405337032550 0.000000000007 -601.405337033 15 5.981566517938e+02 -3.320724538320e+03 1.160072366760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242957. IVT= 129532 IEndB= 129532 NGot= 402653184 MDV= 237894068 LenX= 237894068 LenY= 237857527 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= 18145 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168124680. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 1.17D+02 1.71D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 8.24D+00 3.81D-01. 117 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 1.60D-02 1.46D-02. 117 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 3.24D-06 1.10D-04. 45 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 1.00D-10 7.43D-07. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 3.73D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 516 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.189 0.940 130.221 -4.227 -0.515 124.149 211.723 5.115 217.408 -4.989 -2.055 210.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2273.200S 2017-11-23T00:35:35.000+01:00 -18.74239 -13.97640 -9.94851 -9.92010 -9.90755 -9.90612 -9.88746 -9.88664 -9.88417 -9.88072 -9.87966 -9.87766 -9.87054 -9.86987 -0.90899 -0.83424 -0.72403 -0.70705 -0.67152 -0.65125 -0.64061 -0.61405 -0.60054 -0.55797 -0.52603 -0.50820 -0.49551 -0.47331 -0.43825 -0.42780 -0.41533 -0.40453 -0.39304 -0.38289 -0.37998 -0.37641 -0.36686 -0.34401 -0.33538 -0.33445 -0.32574 -0.32425 -0.31933 -0.30785 -0.30139 -0.29902 -0.29372 -0.29002 -0.28935 -0.27346 -0.26985 -0.26800 -0.26383 -0.25335 -0.20497 -0.15424 0.04965 0.07111 0.09136 0.09610 0.09873 0.10441 0.10817 0.11184 0.11756 0.12097 0.12674 0.12688 0.13132 0.13901 0.15282 0.15446 0.15617 0.16291 0.16647 0.17111 0.17471 0.17667 0.18346 0.18711 0.19033 0.19432 0.20116 0.20720 0.21050 0.21590 0.22695 0.23118 0.23988 0.24148 0.24795 0.25657 0.26524 0.27430 0.27849 0.27987 0.29038 0.29829 0.30250 0.31168 0.31932 0.32242 0.33783 0.33908 0.35077 0.35517 0.36261 0.37497 0.38045 0.38871 0.39771 0.40605 0.41532 0.42826 0.43328 0.44517 0.45404 0.45655 0.46757 0.47320 0.48705 0.49457 0.50788 0.52395 0.53728 0.55541 0.56638 0.58126 0.59324 0.63710 0.68332 0.70487 0.75256 0.79575 0.82474 0.85685 0.86813 0.87755 0.88274 0.91290 0.93378 0.93925 0.95486 0.96582 0.97529 1.00161 1.01444 1.02923 1.03151 1.05154 1.06150 1.07270 1.08235 1.08776 1.10317 1.12363 1.13414 1.14340 1.15063 1.15376 1.15646 1.18131 1.18956 1.21489 1.23572 1.25254 1.25991 1.27438 1.31793 1.32545 1.32931 1.39594 1.50510 1.52085 1.55893 1.70384 22.47082 22.50231 22.55573 22.60610 22.61805 22.63733 22.64902 22.65393 22.66116 22.68266 22.69702 22.71483 31.55380 41.53415 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 O N 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 -0.458840 -0.104856 0.027500 -0.423202 -0.428488 -0.431745 -0.453310 -0.439579 -0.371640 -0.465209 -0.785654 0.306012 -0.733885 -0.731258 0.191193 0.239051 0.205858 0.225864 0.208910 0.193931 0.190339 0.221083 0.212176 0.217734 0.221430 0.243063 0.226556 0.186998 0.200543 0.220204 0.240273 0.212898 0.200911 0.211827 0.234322 0.247823 0.221998 0.198275 0.320893 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 O N C C C C C C C C C C C C -0.137947 -0.104856 0.218693 0.021707 0.006286 -0.047475 -0.020051 -0.000416 0.097980 -0.077668 -0.112278 0.306012 -0.086825 -0.063162 0.00000 -5.20543938e-01 -3.57367924e-01 -7.39886629e-01 1.61189481e+02 9.39638746e-01 1.30220847e+02 -4.22711461e+00 -5.15440211e-01 1.24149016e+02 -13.4701 -0.0008 -0.0007 0.0004 6.1316 10.4716 22.8250 34.5019 38.3387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6085 33.0192 38.1796 64.1688 87.5819 94.7430 116.4062 143.3849 189.0912 204.5815 235.0439 259.0994 270.6516 302.5573 307.5926 335.5609 346.4948 376.8557 393.1102 402.0192 433.3200 453.2818 515.1837 561.5515 619.9799 671.3310 695.3672 739.5110 754.7902 795.3075 831.7504 845.6950 863.0715 878.1416 892.3477 907.0022 919.8915 929.9399 932.9399 959.4996 984.9085 990.5057 1009.5126 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