Gaussian 09 GINC-KIMIK2022 CBGUSER 000247007 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,12,16,9,15,19,14,11,13,8,10,3,7,18,17,6,4,5,2,1/CRV:3.3,5.3,6.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40O1O1CC3C3C3C3CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s6;s4;s9;s7s13;s3;s1s10s11;s2s14;s16s18;s12;s3;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15688.inp" -scrdir="/scratch/" chk=000247007.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 000247007 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 18 19 20 20 20 17 18 4 9 16 21 6 13 6 7 8 12 10 15 11 24 25 14 22 23 17 26 27 17 28 29 20 30 31 15 32 18 33 34 35 19 36 19 37 38 39 40 1.2107 1.2121 1.5179 1.5466 1.5097 1.1259 1.4121 1.4016 1.4082 1.4097 1.5065 1.5092 1.4986 1.3988 1.5296 1.1117 1.1092 1.5277 1.1079 1.1087 1.5153 1.1135 1.1157 1.5111 1.1125 1.1096 1.5287 1.1103 1.1099 1.3941 1.0911 1.5159 1.1112 1.1093 1.0888 1.336 1.0927 1.4857 1.0913 1.0966 1.0956 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 16 3 3 6 6 6 7 4 4 5 5 5 10 5 5 5 11 11 24 3 3 3 14 14 22 7 7 7 17 17 26 8 8 8 17 17 28 6 6 6 20 20 30 4 4 15 9 9 9 18 18 33 7 7 13 3 3 19 1 1 10 2 2 14 16 16 18 12 12 12 38 38 39 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 16 21 16 21 21 6 13 13 7 8 8 5 12 12 10 15 15 11 24 25 24 25 25 14 22 23 22 23 23 17 26 27 26 27 27 17 28 29 28 29 29 20 30 31 30 31 31 15 32 32 18 33 34 33 34 34 13 35 35 19 36 36 10 11 11 14 19 19 18 37 37 38 39 40 39 40 40 110.9285 110.9295 109.0316 112.232 107.0459 106.4497 121.3617 118.9565 119.6741 120.2651 122.5228 117.2103 119.3461 120.6263 120.0271 120.4133 119.9293 119.6479 111.1931 108.9132 111.8401 110.0977 109.0656 105.5799 113.0407 109.7426 108.8597 109.5712 109.2908 106.0958 114.7489 111.3122 109.3244 108.5771 108.0981 104.2086 112.7549 110.2513 110.7839 108.0479 109.6403 105.0432 111.2592 110.5067 110.7524 109.8667 109.9222 104.3176 120.9284 119.896 119.1755 112.0494 110.5582 110.6222 108.4552 109.7519 105.1558 119.8545 120.389 119.7564 123.7399 114.6354 121.6247 120.859 121.6394 117.5016 121.6353 122.0616 116.2807 122.5845 122.7719 114.6436 111.6647 111.3106 111.5019 107.6934 106.7678 107.6685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 16 16 21 21 4 4 4 16 16 16 21 21 21 4 4 9 9 21 21 3 3 13 13 3 3 6 6 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 4 5 5 5 5 5 5 15 15 15 5 5 10 10 5 5 5 24 24 24 25 25 25 3 3 3 22 22 22 23 23 23 7 7 26 26 27 27 8 8 28 28 29 29 6 6 6 30 30 30 31 31 31 4 4 32 32 9 9 33 33 34 34 3 3 36 36 2 2 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 6 6 6 6 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 13 6 13 6 13 14 22 23 14 22 23 14 22 23 19 36 19 36 19 36 5 12 5 12 15 32 15 32 4 12 4 12 10 15 10 15 11 24 25 11 24 25 20 30 31 20 30 31 17 26 27 17 26 27 13 35 13 35 17 28 29 17 28 29 17 28 29 18 33 34 18 33 34 18 33 34 1 11 1 11 1 11 1 10 1 10 1 10 38 39 40 38 39 40 38 39 40 7 35 7 35 2 19 2 19 2 19 18 37 18 37 16 37 16 37 94.5875 -84.4038 -139.9648 41.044 -23.0521 157.9567 83.1388 -39.5034 -155.2164 -41.5754 -164.2176 80.0694 -158.0176 79.3402 -36.3728 -109.8112 70.1624 14.9024 -165.124 131.7026 -48.3238 -179.3529 0.9008 -0.3688 179.8849 179.1523 -1.016 0.1437 179.9754 0.5682 -179.684 -179.9376 -0.1898 178.33 -0.5412 -1.1904 179.9383 138.6716 -99.8328 16.4744 -41.8196 79.676 -164.0168 90.7052 -146.9622 -31.8705 -89.0394 33.2933 148.3849 32.1899 155.9968 -89.4204 -148.9357 -25.1288 89.4541 0.3103 -179.7171 -178.5696 1.4029 53.2946 -67.559 176.5962 -67.5068 171.6397 55.7948 177.0857 56.2321 -59.6127 52.2083 -68.9013 175.0281 174.9459 53.8363 -62.2343 -69.1935 169.6969 53.6263 161.7293 -18.2737 36.4797 -143.5233 -75.9942 104.0028 156.7147 -23.2822 -81.182 98.8211 32.7798 -147.2171 -60.0231 179.5801 59.3261 177.2751 56.8783 -63.3756 63.0298 -57.367 -177.6209 -0.1136 179.9137 -179.9465 0.0807 146.134 -35.5547 -91.5507 86.7606 22.8227 -158.866 1.7935 -178.1704 -178.1783 1.8578 -172.8402 7.1263 8.8563 -171.1771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11524 LenP2D= 37473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.74D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00340 0.00387 0.00537 0.00687 0.00717 0.00872 0.01262 0.01301 0.01337 0.01419 0.01512 0.01581 0.01742 0.02028 0.02075 0.02140 0.02158 0.02179 0.02485 0.02916 0.03210 0.03386 0.04090 0.04152 0.04277 0.04680 0.04954 0.05077 0.05385 0.05466 0.05493 0.05509 0.05530 0.06055 0.06202 0.06427 0.06799 0.08250 0.08538 0.08818 0.09137 0.09360 0.09411 0.09585 0.10186 0.11065 0.11649 0.12367 0.13078 0.15283 0.15695 0.15995 0.15999 0.16007 0.16017 0.16029 0.16093 0.18324 0.19635 0.20313 0.21754 0.22351 0.22429 0.22626 0.22838 0.24667 0.24809 0.24967 0.25062 0.25691 0.27106 0.27761 0.28577 0.29356 0.29739 0.29775 0.30232 0.30704 0.30918 0.31043 0.31284 0.31552 0.32007 0.32162 0.32290 0.32350 0.32378 0.32441 0.32502 0.32595 0.32633 0.32658 0.32718 0.32758 0.32855 0.33612 0.34010 0.34110 0.34309 0.34545 0.34569 0.34730 0.35042 0.35582 0.39924 0.42694 0.44296 0.45747 0.46940 0.47411 0.56209 0.87306 0.99758 RFO step: Lambda=-2.00676747D-07. 1 2 3 0.00145885 0.00000114 0.00000000 0.00000392 0.00000385 0.00000385 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.37678 2.39550 2.91796 2.95353 2.86933 2.09406 2.70719 2.67641 2.69378 2.69187 2.88582 2.88865 2.87187 2.66359 2.92843 2.09881 2.08157 2.91865 2.08881 2.09371 2.89940 2.08421 2.10573 2.88947 2.09675 2.08851 2.93564 2.08824 2.08627 2.66330 2.06989 2.89193 2.09654 2.08626 2.07115 2.58342 2.07768 2.80707 2.07278 2.08902 2.08887 2.08859 1.96349 1.96135 1.87625 1.92686 1.87621 1.85350 2.10969 2.08906 2.08396 2.10464 2.15834 2.02011 2.07871 2.10854 2.09564 2.07701 2.08945 2.11662 1.93354 1.91428 1.95626 1.89891 1.90244 1.85609 1.96015 1.91889 1.89286 1.91620 1.90048 1.87297 1.98029 1.96408 1.91154 1.90238 1.84235 1.85513 1.97257 1.91263 1.95689 1.86596 1.89220 1.85793 1.96724 1.92207 1.92815 1.90313 1.89999 1.83862 2.11426 2.08300 2.08586 1.95311 1.91896 1.94947 1.87894 1.89489 1.86500 2.09508 2.09311 2.09499 2.16595 2.03271 2.08452 2.12819 2.13685 2.01810 2.13325 2.11912 2.03011 2.13479 2.12153 2.02652 1.93992 1.93726 1.94052 1.88622 1.87107 1.88627 1.48064 -1.62765 -2.61478 0.56012 -0.58155 2.59334 1.39815 -0.74095 -2.78392 -0.80829 -2.94738 1.29283 -2.82282 1.32127 -0.72170 -1.90393 1.23782 0.30371 -2.83773 2.33245 -0.80899 -3.11748 0.05010 -0.00909 -3.12470 3.10311 -0.05025 -0.00568 3.12416 0.02401 3.13981 -3.10255 0.01325 3.10236 -0.02419 -0.05312 3.10352 2.34890 -1.83778 0.21970 -0.77832 1.31818 -2.90753 1.60146 -2.55222 -0.52841 -1.51390 0.61560 2.63942 0.72801 2.89839 -1.32545 -2.42888 -0.25850 1.80085 0.00921 -3.13009 -3.11699 0.02690 0.93774 -1.14130 3.08280 -1.16791 3.03623 0.97715 3.09814 1.01910 -1.03998 0.95852 -1.12862 3.08720 3.09913 1.01200 -1.05538 -1.13819 3.05786 0.99049 2.62536 -0.52639 0.42193 -2.72982 -1.56456 1.56687 2.85341 -0.27797 -1.32395 1.82785 0.67282 -2.45856 -1.03821 -3.13811 1.04472 3.10482 1.00493 -1.09543 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-0.00010 -0.00004 -0.00008 -0.00018 -0.00021 -0.00016 -0.00019 -0.00078 -0.00045 -0.00101 -0.00068 -0.00090 -0.00057 0.00015 0.00046 -0.00035 -0.00003 0.00056 0.00026 0.00023 -0.00007 2.37670 2.39544 2.91791 2.95352 2.86941 2.09416 2.70706 2.67647 2.69390 2.69176 2.88584 2.88852 2.87202 2.66365 2.92839 2.09878 2.08162 2.91881 2.08880 2.09373 2.89917 2.08428 2.10569 2.88929 2.09676 2.08852 2.93557 2.08829 2.08628 2.66324 2.06986 2.89186 2.09653 2.08624 2.07114 2.58340 2.07767 2.80702 2.07276 2.08901 2.08886 2.08857 1.96340 1.96176 1.87609 1.92684 1.87620 1.85333 2.10954 2.08924 2.08394 2.10460 2.15814 2.02037 2.07877 2.10840 2.09572 2.07727 2.08945 2.11636 1.93379 1.91422 1.95611 1.89919 1.90226 1.85595 1.96003 1.91905 1.89288 1.91621 1.90051 1.87286 1.98068 1.96387 1.91132 1.90235 1.84275 1.85481 1.97288 1.91242 1.95676 1.86605 1.89223 1.85783 1.96708 1.92225 1.92821 1.90335 1.89973 1.83858 2.11424 2.08304 2.08584 1.95307 1.91867 1.94953 1.87918 1.89502 1.86493 2.09511 2.09306 2.09501 2.16600 2.03264 2.08454 2.12809 2.13674 2.01830 2.13327 2.11916 2.03007 2.13476 2.12148 2.02660 1.93988 1.93722 1.94067 1.88621 1.87103 1.88624 1.48050 -1.62813 -2.61469 0.55986 -0.58153 2.59302 1.39866 -0.74049 -2.78344 -0.80824 -2.94739 1.29285 -2.82256 1.32148 -0.72147 -1.90433 1.23790 0.30348 -2.83748 2.33210 -0.80885 -3.11736 0.05039 -0.00863 -3.12406 3.10319 -0.05018 -0.00593 3.12389 0.02375 3.13938 -3.10346 0.01217 3.10181 -0.02436 -0.05307 3.10395 2.35057 -1.83566 0.22152 -0.77728 1.31968 -2.90633 1.60056 -2.55281 -0.52890 -1.51462 0.61518 2.63910 0.72665 2.89712 -1.32740 -2.43062 -0.26014 1.79852 0.00960 -3.12967 -3.11621 0.02770 0.93707 -1.14215 3.08230 -1.16884 3.03513 0.97639 3.09732 1.01811 -1.04063 0.95883 -1.12838 3.08768 3.09959 1.01238 -1.05475 -1.13784 3.05814 0.99101 2.62714 -0.52478 0.42373 -2.72819 -1.56257 1.56869 2.85258 -0.27863 -1.32480 1.82718 0.67192 -2.45929 -1.03810 -3.13793 1.04486 3.10465 1.00482 -1.09558 1.10736 -0.99247 -3.09287 0.00550 -3.13841 -3.12430 0.01497 2.60560 -0.57535 -1.56732 1.53492 0.44581 -2.73514 0.07662 -3.09423 -3.06562 0.04671 -3.11820 0.05116 0.06241 -3.05142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000021 0.007807 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344218e-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 1 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 18 19 20 20 20 17 18 4 9 16 21 6 13 6 7 8 12 10 15 11 24 25 14 22 23 17 26 27 17 28 29 20 30 31 15 32 18 33 34 35 19 36 19 37 38 39 40 1.2577 1.2676 1.5441 1.5629 1.5184 1.1081 1.4326 1.4163 1.4255 1.4245 1.5271 1.5286 1.5197 1.4095 1.5497 1.1106 1.1015 1.5445 1.1053 1.1079 1.5343 1.1029 1.1143 1.529 1.1096 1.1052 1.5535 1.105 1.104 1.4094 1.0953 1.5303 1.1094 1.104 1.096 1.3671 1.0995 1.4854 1.0969 1.1055 1.1054 1.1052 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 4 4 4 9 9 16 3 3 6 6 6 7 4 4 5 5 5 10 5 5 5 11 11 24 3 3 3 14 14 22 7 7 7 17 17 26 8 8 8 17 17 28 6 6 6 20 20 30 4 4 15 9 9 9 18 18 33 7 7 13 3 3 19 1 1 10 2 2 14 16 16 18 12 12 12 38 38 39 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 16 21 16 21 21 6 13 13 7 8 8 5 12 12 10 15 15 11 24 25 24 25 25 14 22 23 22 23 23 17 26 27 26 27 27 17 28 29 28 29 29 20 30 31 30 31 31 15 32 32 18 33 34 33 34 34 13 35 35 19 36 36 10 11 11 14 19 19 18 37 37 38 39 40 39 40 40 112.4997 112.3771 107.5009 110.401 107.4988 106.1975 120.8766 119.6943 119.4019 120.5872 123.6639 115.7438 119.1014 120.8106 120.0712 119.0041 119.7165 121.2736 110.7838 109.6804 112.0853 108.7997 109.0016 106.3462 112.3084 109.9441 108.4532 109.7902 108.8893 107.3131 113.4625 112.5335 109.5235 108.9986 105.5587 106.2911 113.02 109.5854 112.1216 106.9114 108.415 106.4516 112.7145 110.1263 110.475 109.0413 108.8615 105.3451 121.1384 119.3472 119.511 111.9052 109.9484 111.6966 107.6553 108.5692 106.8565 120.0393 119.9265 120.0341 124.1001 116.4658 119.4341 121.936 122.4325 115.6288 122.2265 121.4166 116.3169 122.3144 121.5546 116.111 111.149 110.9967 111.1834 108.0725 107.2042 108.0754 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 9 9 16 16 21 21 4 4 4 16 16 16 21 21 21 4 4 9 9 21 21 3 3 13 13 3 3 6 6 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 4 5 5 5 5 5 5 15 15 15 5 5 10 10 5 5 5 24 24 24 25 25 25 3 3 3 22 22 22 23 23 23 7 7 26 26 27 27 8 8 28 28 29 29 6 6 6 30 30 30 31 31 31 4 4 32 32 9 9 33 33 34 34 3 3 36 36 2 2 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 6 6 6 6 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 6 13 6 13 6 13 14 22 23 14 22 23 14 22 23 19 36 19 36 19 36 5 12 5 12 15 32 15 32 4 12 4 12 10 15 10 15 11 24 25 11 24 25 20 30 31 20 30 31 17 26 27 17 26 27 13 35 13 35 17 28 29 17 28 29 17 28 29 18 33 34 18 33 34 18 33 34 1 11 1 11 1 11 1 10 1 10 1 10 38 39 40 38 39 40 38 39 40 7 35 7 35 2 19 2 19 2 19 18 37 18 37 16 37 16 84.8346 -93.2573 -149.8158 32.0923 -33.3206 148.5875 80.1081 -42.4531 -159.5067 -46.3115 -168.8727 74.0738 -161.7355 75.7033 -41.3502 -109.0869 70.9219 17.4012 -162.59 133.6393 -46.3519 -178.6184 2.8703 -0.521 -179.0323 177.7948 -2.8789 -0.3254 179.0009 1.3755 179.8981 -177.7633 0.7593 177.752 -1.3858 -3.0438 177.8184 134.5822 -105.297 12.5878 -44.5947 75.526 -166.5892 91.757 -146.2316 -30.2754 -86.74 35.2715 151.2276 41.7117 166.0654 -75.9428 -139.1645 -14.8107 103.1811 0.5275 -179.341 -178.5902 1.5413 53.7286 -65.3916 176.6316 -66.9164 173.9633 55.9866 177.5105 58.3902 -59.5865 54.919 -64.6651 176.8833 177.5671 57.9831 -60.4686 -65.2137 175.2023 56.7506 150.422 -30.1599 24.1748 -156.4071 -89.6429 89.7752 163.4885 -15.9264 -75.857 104.7281 38.5497 -140.8652 -59.4853 -179.8003 59.858 177.893 57.578 -62.7637 63.4529 -56.8622 -177.2038 0.3255 -179.8061 -178.9997 0.8687 149.3344 -32.9396 -89.7429 87.9831 25.5944 -156.6797 4.3817 -177.3127 -175.6273 2.6782 -178.6916 2.9164 3.5626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:20,12,16,9,15,19,14,11,13,8,10,3,7,18,17,6,4,5,2,1/CRV:3.3,5.3,6.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40O1O1CC3C3C3C3CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s6;s4;s9;s7s13;s3;s1s10s11;s2s14;s16s18;s12;s3;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.861623 0.000000 7.801458 4.180949 0.000000 6.309968 5.087465 1.517874 0.000000 4.149514 7.399012 3.838332 2.434315 0.000000 5.526995 6.423596 2.555166 1.412077 1.408164 0.000000 3.640952 7.273730 4.328069 2.810747 1.409694 2.443590 0.000000 3.635678 8.832461 5.111221 3.837280 1.506522 2.556100 2.489785 0.000000 8.640267 3.594918 1.546598 2.524482 4.625576 3.418853 5.076528 5.832625 0.000000 2.375657 8.579392 5.826165 4.309153 2.524310 3.817769 1.498645 2.857749 6.517111 0.000000 2.380830 9.836287 6.209404 4.847660 2.505044 3.730901 2.872745 1.529561 7.100842 2.587305 0.000000 6.425957 7.059263 2.970972 2.538339 2.527398 1.509242 3.825049 2.973589 3.683748 5.050593 4.280100 0.000000 5.972066 4.922601 2.515618 1.401580 2.796099 2.432694 2.416879 4.301297 3.286584 3.786624 5.029268 3.820636 0.000000 9.125064 2.386409 2.564214 3.275423 5.414065 4.427378 5.491740 6.753431 1.527672 6.842195 7.913927 5.026178 3.417457 0.000000 4.747213 6.134695 3.809113 2.432340 2.431333 2.817322 1.398762 3.785889 4.522996 2.505268 4.217609 4.326549 1.394058 4.619166 0.000000 8.467682 3.568222 1.509686 2.494041 4.845760 3.720400 5.056292 6.202681 2.537313 6.508934 7.083609 4.267861 2.892763 2.892221 4.240552 0.000000 1.210658 9.805744 6.631277 5.144380 2.939971 4.323483 2.538393 2.531971 7.455891 1.515296 1.511077 5.249669 4.909502 8.000727 3.770628 7.370354 0.000000 9.829903 1.212126 2.974930 3.901285 6.250589 5.231444 6.218838 7.673258 2.524018 7.583844 8.693507 5.864049 3.868399 1.515948 5.158031 2.475949 8.743167 0.000000 9.382713 2.364008 2.510916 3.481117 5.878221 4.826869 5.891228 7.302715 2.873654 7.292667 8.184824 5.454084 3.519420 2.549497 4.857746 1.336032 8.314930 1.485719 0.000000 6.735922 7.766486 3.604411 3.360559 3.334783 2.507572 4.576639 3.571207 4.660615 5.718697 4.501924 1.528718 4.583357 6.019463 5.084993 4.537420 5.650510 6.569044 5.845851 0.000000 8.076075 5.007675 1.125873 2.164732 4.053956 2.662495 4.834997 5.101221 2.163428 6.312052 6.234941 2.497927 3.410044 3.473434 4.576159 2.123527 6.896733 3.845415 3.256416 2.844978 0.000000 8.228814 4.478612 2.185615 2.623438 4.222344 3.133412 4.781113 5.280373 1.107869 6.140660 6.653404 3.313209 3.455348 2.166801 4.461686 3.472023 7.038876 3.475098 3.920824 4.558996 2.626241 0.000000 9.586835 3.751880 2.174771 3.435128 5.492490 4.189654 6.081815 6.590932 1.108661 7.535421 7.904983 4.101718 4.322584 2.163784 5.587207 2.946073 8.388909 2.844501 3.191109 4.916772 2.331535 1.771314 0.000000 3.853479 9.123781 5.607842 4.359930 2.142680 3.134834 2.917613 1.111659 6.064487 3.060952 2.178049 3.482014 4.772002 6.923918 4.198925 6.818038 2.854585 8.005231 7.829022 4.355046 5.662712 5.342538 6.830549 0.000000 4.495779 9.108017 5.142541 4.098286 2.177907 2.699547 3.418549 1.109212 5.897966 3.938602 2.162939 2.524825 4.854808 7.014494 4.593921 6.289649 3.477227 7.917307 7.479821 2.878124 4.889676 5.355707 6.501057 1.768755 0.000000 2.575894 8.695487 6.312408 4.827774 3.421503 4.590512 2.167665 3.903352 7.053220 1.113484 3.432079 5.924414 4.026525 7.195161 2.646863 6.772333 2.147329 7.777244 7.442739 6.499027 6.897302 6.800324 8.106002 4.172622 4.950306 0.000000 2.799260 8.793669 6.265470 4.782459 3.037202 4.288674 2.144140 3.233449 6.714486 1.115701 3.187609 5.462902 4.259335 6.956029 3.018989 7.068683 2.142725 7.850134 7.762166 6.343439 6.803517 6.200373 7.746500 3.036360 4.339736 1.759117 0.000000 2.837454 9.852421 6.137639 4.861174 2.826846 3.829888 3.215875 2.180643 7.225309 3.145123 1.112496 4.322868 5.079223 8.080607 4.388762 6.848082 2.136032 8.695628 8.007336 4.183319 6.079510 6.927188 7.981109 3.099969 2.481252 3.777813 3.979713 0.000000 2.586348 10.861526 7.155682 5.844096 3.471182 4.631914 3.919871 2.185249 7.990848 3.454895 1.109618 4.940394 6.102767 8.868929 5.290764 8.096532 2.154471 9.710449 9.224818 5.092205 7.092056 7.465108 8.744724 2.502560 2.509800 4.275439 3.854819 1.763433 0.000000 6.237984 7.912057 3.958608 3.395328 2.687598 2.164405 4.067576 2.609291 4.426231 5.070887 4.023169 1.110304 4.552925 5.740926 4.825748 5.324524 5.102351 6.738661 6.462405 2.173333 3.535426 3.817869 4.829728 2.864789 1.998632 6.064779 5.334239 4.269124 4.483551 0.000000 7.431619 6.476316 2.593131 2.699237 3.393526 2.167195 4.568489 3.972775 2.973050 5.881266 5.345354 1.109887 4.071926 4.438595 4.835241 3.987843 6.237575 5.322500 5.062520 2.173732 1.998358 2.604670 3.184565 4.317692 3.554463 6.725998 6.199027 5.423931 5.999306 1.753316 0.000000 6.858640 4.076163 2.707463 2.163163 3.887146 3.422598 3.400996 5.392083 3.311406 4.652737 6.077025 4.699167 1.091072 3.014673 2.148670 2.597019 5.859333 3.137534 2.830628 5.398519 3.747665 3.733711 4.303456 5.840377 5.930288 4.707023 5.081829 6.079457 7.161658 5.502995 4.780660 0.000000 8.387164 2.915877 2.899733 3.074026 4.955969 4.216661 4.800044 6.332416 2.181907 6.047073 7.403564 5.095644 2.832308 1.111187 3.844414 3.274450 7.311146 2.144606 3.017495 6.183228 3.944995 2.475849 3.088211 6.447422 6.759261 6.331837 6.093050 7.645461 8.378081 5.736093 4.709278 2.416911 0.000000 9.924071 2.559799 3.523703 4.246909 6.226373 5.265912 6.332006 7.483587 2.181285 7.621481 8.719441 5.733102 4.414441 1.109286 5.518119 3.923779 8.802564 2.159911 3.457565 6.820758 4.297942 2.529721 2.470588 7.524223 7.728488 8.008484 7.606170 8.971065 9.626547 6.329206 5.029476 4.033193 1.763456 0.000000 4.877253 6.353275 4.668371 3.414645 3.421589 3.906077 2.163985 4.653199 5.294931 2.715420 4.858827 5.415315 2.153022 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4.275032 6.173400 5.189885 6.368104 7.412155 2.205670 7.675415 8.694392 5.583284 4.574462 1.104003 5.653128 3.928423 8.847326 2.153330 3.446915 6.773744 4.334778 2.548834 2.512794 7.475238 7.612556 8.080329 7.676004 8.909586 9.596632 6.093177 4.850730 4.324373 1.777646 0.000000 4.839787 6.467980 4.735717 3.450792 3.445485 3.944697 2.174707 4.674310 5.485692 2.767490 4.866459 5.473183 2.175725 5.302597 1.096005 4.932925 4.084458 5.642730 5.393727 6.228614 5.523923 5.568220 6.539858 4.997731 5.574348 2.460656 3.357633 5.019622 5.899206 5.944345 5.959174 2.497526 4.406839 6.178197 0.000000 8.448805 4.534106 2.236580 2.971385 5.161758 4.110553 5.343116 6.498967 3.519236 6.775060 7.172710 4.655561 3.278173 3.999383 4.532874 1.099464 7.451898 3.491118 2.134249 4.712413 2.454794 4.389301 3.784850 7.264781 6.584090 7.033986 7.476744 6.739870 8.200650 5.740014 4.473465 2.967699 4.279169 5.027621 5.122458 0.000000 10.152151 2.631258 3.549577 4.481937 6.877867 5.866198 6.791040 8.346935 3.956811 8.176901 9.126437 6.524264 4.365577 3.542250 5.653274 2.154404 9.166386 2.200867 1.096866 6.925813 4.176287 5.029447 4.080554 8.919661 8.568233 8.264121 8.728206 8.854993 10.194012 7.521263 6.095993 3.517779 3.962409 4.324669 5.940009 2.481887 0.000000 7.161852 7.484395 3.278307 3.270973 3.814343 2.835412 4.876725 4.348610 4.430513 6.116065 5.093575 2.207831 4.445840 5.782985 5.129512 4.088001 6.108048 6.235010 5.431136 1.105464 2.418507 4.472943 4.638955 5.256440 3.839735 6.851518 6.731940 4.572125 5.811557 3.107385 2.554238 5.100566 5.973184 6.625995 6.136704 3.837609 6.155432 0.000000 7.617166 8.584384 4.419152 4.394115 4.344834 3.523366 5.672429 4.358705 5.132501 6.748709 5.266762 2.205839 5.692119 6.618212 6.232915 5.521712 6.555171 7.345346 6.787161 1.105382 3.517179 4.839826 5.218164 5.081151 3.489705 7.657133 7.161390 4.925182 5.708292 2.517266 2.509466 6.473539 6.844825 7.268821 7.303784 5.466532 7.614990 1.789434 0.000000 5.946683 8.740565 4.468509 3.886263 3.192695 2.838717 4.404293 3.112061 5.495611 5.317647 3.689527 2.208093 4.905547 6.792702 5.125162 5.472061 4.953535 7.473006 6.806384 1.105235 3.837265 5.236075 5.894908 4.068030 2.409573 6.180526 5.876010 3.192490 4.221728 2.553342 3.104705 5.802687 6.757124 7.597672 6.132543 5.280724 7.591423 1.779425 1.789280 0.000000 0.7149765 0.1767144 0.1543947 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11487 LenP2D= 37247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.20D-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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.813295444518 -846.953754481038 -0.140459036520 -847.090358366598 -0.136603885560 -846.210401316653 0.879957049945 -847.125345894409 -0.914944577756 -847.213735561464 -0.088389667055 -847.215387923539 -0.001652362075 -847.215607045009 -0.000219121470 -847.215649321120 -0.000042276111 -847.215535917171 0.000113403949 -847.215535546991 0.000000370180 -847.215536562485 -0.000001015494 -847.215536728352 -0.000000165868 -847.215536761177 -0.000000032825 -847.215536764274 -0.000000003097 -847.215536764345 -0.000000000071 -847.215536764366 -0.000000000021 -847.215536764430 -0.000000000064 -847.215536764 18 8.438981516973e+02 -4.986136608427e+03 1.787637476977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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. 4.60837279e-01 -1.53080556e+00 2.90528887e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.066354304 0.031837243 -0.018530445 -0.069691878 0.041823082 0.004812899 -0.002035377 -0.016026636 -0.001116392 -0.002488448 -0.002718529 -0.004788339 0.001234521 -0.000136111 0.000700629 -0.001976027 -0.002605894 0.005619208 0.000848351 0.003336275 -0.002163655 0.000261805 -0.011378370 0.005802432 0.000153493 -0.008793423 0.007690971 -0.003247486 0.012815504 0.002521288 0.004981735 -0.012507777 -0.000930482 -0.002271535 -0.003816300 0.013425437 -0.006016337 0.007749004 -0.001855748 0.003667711 0.003924753 0.012560649 -0.001028380 0.004133703 -0.000435518 0.019900112 -0.018246925 -0.000515137 -0.044996038 -0.023136018 0.013801499 0.057443002 -0.033860667 -0.004792592 -0.022271886 0.015561978 0.000355637 0.000982108 -0.006664472 -0.003771421 -0.000370659 0.011476275 0.000337600 -0.000089057 -0.000533925 -0.001182891 -0.001220817 0.001117247 -0.000944205 0.002225602 0.000175380 -0.000811568 0.001036793 0.004693286 -0.000000259 0.001325082 -0.004397773 0.002410363 0.002871732 -0.002314782 -0.001038447 -0.001919097 0.001929512 0.001311792 -0.000490100 0.004208853 -0.000907523 -0.002112133 0.000418249 -0.002822778 0.002409830 0.000289946 -0.001939623 -0.002144773 0.000604693 -0.002080483 -0.000174205 -0.001246541 -0.001983688 -0.000905643 0.000231548 -0.003894340 0.001327277 0.004778943 -0.000923920 -0.000202077 0.000695370 -0.005215516 -0.001576135 0.000199950 -0.004135339 -0.004373962 0.001763411 -0.003626593 -0.000386996 -0.006616710 0.000980658 0.004965589 0.001236647 -0.001924162 0.069691878 0.013884866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.230524223609 -847.230739380814 -0.000215157205 -847.230739488019 -0.000000107205 -847.230740000677 -0.000000512658 -847.230771420268 -0.000031419590 -847.230769778576 0.000001641692 -847.230772045661 -0.000002267085 -847.230772076582 -0.000000030921 -847.230772116481 -0.000000039900 -847.230772126160 -0.000000009679 -847.230772126570 -0.000000000410 -847.230772126650 -0.000000000080 -847.230772126602 0.000000000048 -847.230772127 13 8.428845629583e+02 -4.948746609410e+03 1.769528915532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761091 -18.750614 -9.997896 -9.985805 -9.935883 -9.931847 -9.925161 -9.924907 -9.923903 -9.923113 -9.919431 -9.918263 -9.917780 -9.917237 -9.914126 -9.913901 -9.910977 -9.909752 -9.906520 -9.902134 -0.957557 -0.942503 -0.806496 -0.779208 -0.745385 -0.731135 -0.696005 -0.695049 -0.682678 -0.665352 -0.638859 -0.597819 -0.582337 -0.567131 -0.555924 -0.530487 -0.519733 -0.484992 -0.467551 -0.455086 -0.445064 -0.441457 -0.432704 -0.410825 -0.409163 -0.403965 -0.399607 -0.394021 -0.389572 -0.380457 -0.371730 -0.369660 -0.367101 -0.355700 -0.353552 -0.349983 -0.349291 -0.339689 -0.334188 -0.324345 -0.316809 -0.314957 -0.306964 -0.304502 -0.299435 -0.289883 -0.288466 -0.248561 -0.225740 -0.224284 -0.200963 -0.196094 -0.098132 -0.071186 -0.046152 -0.045340 0.009505 0.053678 0.065566 0.075209 0.081184 0.089726 0.093025 0.098471 0.108635 0.114907 0.118256 0.122215 0.124286 0.129028 0.135485 0.138066 0.139960 0.145739 0.149192 0.152558 0.155261 0.162100 0.163155 0.165611 0.173743 0.176623 0.181354 0.187053 0.189728 0.203333 0.207819 0.213673 0.216599 0.228162 0.229015 0.237632 0.242533 0.251661 0.257437 0.262364 0.279352 0.285909 0.292179 0.295487 0.299584 0.304962 0.311946 0.323852 0.324546 0.332520 0.337157 0.343318 0.348575 0.350349 0.355143 0.361843 0.363407 0.366217 0.377440 0.383067 0.389435 0.398034 0.405281 0.410736 0.412275 0.421180 0.428850 0.433797 0.437041 0.441376 0.450526 0.459107 0.463418 0.466789 0.477377 0.484271 0.498272 0.498590 0.510813 0.527577 0.530722 0.537413 0.561593 0.568844 0.578833 0.589880 0.604361 0.624093 0.629010 0.633510 0.638034 0.655193 0.686837 0.704730 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13255 0.85913 0.97870 0.86186 1.08962 1.30328 0.97173 0.26816 0.40617 0.33008 1.13256 0.85912 0.97814 0.86632 1.03287 0.98171 1.34345 0.26829 0.31180 0.44903 1.17427 0.81399 0.71809 0.67586 0.86542 0.91447 0.86428 0.05178 0.17716 0.01868 1.17440 0.81383 0.74934 0.44675 0.88118 0.90535 0.79074 -0.13959 -0.15396 0.18187 1.17436 0.81374 0.74717 0.46780 0.89867 0.90241 0.78664 -0.06196 -0.11226 0.19470 1.17439 0.81374 0.74657 0.48683 0.90761 0.88981 0.78119 -0.03651 -0.07944 0.19011 1.17436 0.81386 0.75048 0.42347 0.89534 0.90826 0.79010 -0.08074 -0.20790 0.15906 1.17422 0.81417 0.71687 0.69103 0.86231 0.92679 0.89586 0.11434 0.21016 0.16008 1.17430 0.81421 0.72217 0.64752 0.90432 0.87866 0.87069 0.18476 0.12849 0.12615 1.17421 0.81409 0.72192 0.71077 0.87088 0.91438 0.92085 0.11679 0.20141 0.24653 1.17426 0.81417 0.72565 0.64370 0.90853 0.87182 0.90219 0.17291 0.12084 0.17895 1.17423 0.81415 0.71648 0.71602 0.93361 0.85883 0.88653 0.23815 0.11429 0.14204 1.17436 0.81395 0.75024 0.55946 0.93011 0.91020 0.78133 0.15077 0.09469 0.23533 1.17424 0.81416 0.72275 0.66124 0.90782 0.88020 0.89904 0.16202 0.12200 0.18219 1.17436 0.81399 0.74892 0.57721 0.91220 0.92796 0.78287 0.11277 0.21615 0.24312 1.17452 0.81393 0.76065 0.54026 0.84697 0.77660 0.93066 0.05463 0.15739 0.12130 1.17473 0.81389 0.79855 0.34628 0.83476 0.91551 0.67159 0.05110 0.05421 0.14410 1.17466 0.81392 0.79468 0.36229 0.80494 0.72637 0.92089 0.07340 0.12577 0.03672 1.17443 0.81406 0.75393 0.56851 0.87901 0.81964 0.90948 0.12321 0.16792 0.10106 1.17427 0.81433 0.72556 0.68859 0.91949 0.89811 0.87950 0.23318 0.19574 0.15775 0.51432 0.26367 0.51404 0.26869 0.51349 0.26319 0.51001 0.27135 0.51593 0.25355 0.50825 0.22566 0.50053 0.25360 0.50391 0.24887 0.50730 0.23949 0.51560 0.25906 0.51775 0.24915 0.51510 0.23438 0.50644 0.24430 0.50859 0.24138 0.51634 0.24035 0.51436 0.25040 0.50981 0.24205 0.51102 0.26974 0.51115 0.26369 0.51136 0.26686 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.201279 -0.223299 -0.273996 0.350087 0.188720 0.125709 0.373701 -0.565848 -0.451264 -0.691820 -0.513017 -0.594330 -0.400463 -0.525645 -0.509551 -0.176892 0.195279 0.166345 -0.311241 -0.686500 0.222006 0.217265 0.223328 0.218639 0.230519 0.266095 0.245868 0.247227 0.253211 0.225341 0.233104 0.250524 0.249261 0.250034 0.243313 0.235234 0.248148 0.219240 0.225158 0.221787 0.00000 4.88214723e-01 -1.70091038e+00 3.30244387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2409 -4.3233 0.8394 4.5755 -166.5200 -116.0042 -115.7037 2.9080 13.2245 -0.2930 -33.7773 16.7384 17.0389 2.9080 13.2245 -0.2930 38.8977 14.3748 19.9862 20.7340 -129.2942 33.8404 -15.5691 5.0244 6.0884 22.3409 -9211.0696 -1630.3390 -546.0967 104.1131 532.7923 93.6104 13.1293 141.4724 39.2014 -1631.0970 -1220.3367 -380.1210 26.5816 70.7587 5.9664 0 -847.2307721 6.863E-9 3.533E-5 -25.1126266,12.4445933,12.6680333,2.1620046,9.8320965,-0.2178154 C01 [X(C18H20O2)] 0.4882147 -1.7009104 0.3302444 @ -0.000112313 -0.000069209 0.000056554 0.000067664 -0.000052319 -0.000009151 0.000036887 0.000060293 -0.000006243 0.000003538 -0.000033238 0.000068612 0.000040626 0.000050413 -0.000029863 -0.000054402 -0.000052920 -0.000004885 -0.000047877 -0.000056795 0.000011443 0.000020312 0.000015159 0.000007146 0.000060604 -0.000030908 -0.000004496 0.000144148 -0.000069495 -0.000015004 0.000005222 0.000100768 -0.000002300 0.000005101 0.000055492 -0.000020790 0.000028174 0.000017219 -0.000014992 -0.000077388 0.000068006 -0.000045888 -0.000012918 0.000020851 0.000005009 -0.000061759 0.000006667 -0.000009174 0.000058811 0.000056673 -0.000070482 -0.000053951 0.000040700 0.000007338 0.000001249 0.000008685 0.000008849 -0.000012408 0.000033399 -0.000000670 0.000010692 -0.000032557 -0.000017204 -0.000017889 -0.000003402 0.000010860 0.000002350 -0.000007010 0.000010079 -0.000024424 -0.000023650 0.000004139 -0.000000433 -0.000014671 0.000002333 -0.000006352 0.000015274 0.000002501 -0.000044322 0.000027618 -0.000003705 -0.000000657 -0.000031324 0.000010483 -0.000002631 -0.000018056 0.000002503 -0.000003198 -0.000004571 0.000030208 -0.000004220 -0.000021449 -0.000009020 0.000017093 -0.000000728 0.000007793 0.000020145 -0.000021398 0.000015274 0.000019311 0.000017181 0.000002852 0.000008938 -0.000013065 -0.000019369 -0.000003641 -0.000015399 0.000009270 0.000005219 -0.000010379 0.000000055 0.000001207 -0.000000263 0.000008932 -0.000000402 0.000002922 0.000003343 -0.000016103 -0.000014515 -0.000002338 248.19139999999987 AuxInfo=1/0/N:20,12,16,9,15,19,14,11,13,8,10,3,7,18,17,6,4,5,2,1/CRV:3.3,5.3,6.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40O1O1CC3C3C3C3CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s6;s4;s9;s7s13;s3;s1s10s11;s2s14;s16s18;s12;s3;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000247007 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,12,16,9,15,19,14,11,13,8,10,3,7,18,17,6,4,5,2,1/CRV:3.3,5.3,6.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40O1O1CC3C3C3C3CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s6;s4;s9;s7s13;s3;s1s10s11;s2s14;s16s18;s12;s3;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16483.inp" -scrdir="/scratch/" chk=000247007-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 000247007 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000053 0.042922 0.014241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.736394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.1023547895 240 560 240 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,12,16,9,15,19,14,11,13,8,10,3,7,18,17,6,4,5,2,1/CRV:3.3,5.3,6.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40O1O1CC3C3C3C3CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s6;s4;s9;s7s13;s3;s1s10s11;s2s14;s16s18;s12;s3;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.944219 0.000000 7.853235 4.280297 0.000000 6.342764 5.163100 1.544117 0.000000 4.226055 7.439328 3.889039 2.463884 0.000000 5.592825 6.468480 2.589793 1.432584 1.425488 0.000000 3.679288 7.332351 4.390742 2.847350 1.424478 2.475413 0.000000 3.736052 8.882594 5.192951 3.895549 1.527110 2.603354 2.500181 0.000000 8.757835 3.686388 1.562941 2.583441 4.647934 3.399507 5.170279 5.858060 0.000000 2.444902 8.654946 5.909738 4.366631 2.537329 3.855531 1.519730 2.825942 6.629988 0.000000 2.445948 9.915379 6.258782 4.876116 2.532388 3.760391 2.892192 1.549659 7.130740 2.592591 0.000000 6.520559 7.102005 3.008717 2.575313 2.559757 1.528607 3.873340 3.038434 3.588293 5.094760 4.321515 0.000000 5.967222 5.034336 2.560637 1.416292 2.821232 2.459745 2.441700 4.345093 3.447879 3.844117 5.044529 3.867612 0.000000 9.212484 2.453138 2.580856 3.299196 5.380167 4.366963 5.534191 6.713289 1.544481 6.907235 7.911444 4.910188 3.567322 0.000000 4.738154 6.225616 3.867321 2.461004 2.450806 2.848700 1.409512 3.810563 4.673722 2.553492 4.228795 4.377185 1.409360 4.744464 0.000000 8.547286 3.644368 1.518381 2.544589 4.963091 3.825201 5.160894 6.360001 2.530368 6.644068 7.219408 4.394621 2.920910 2.903821 4.306120 0.000000 1.257738 9.880229 6.684001 5.173680 2.979065 4.364432 2.553506 2.567609 7.541855 1.534299 1.529044 5.310571 4.915265 8.050142 3.767068 7.474657 0.000000 9.907886 1.267644 3.013946 3.940407 6.272786 5.241614 6.273952 7.707457 2.547737 7.664705 8.752561 5.859215 3.966707 1.530346 5.248002 2.499312 8.810593 0.000000 9.499090 2.403436 2.549885 3.553810 5.993876 4.924307 6.013069 7.448775 2.875674 7.448315 8.337514 5.555423 3.604707 2.562049 4.965785 1.367087 8.446748 1.485439 0.000000 6.754067 7.970249 3.704127 3.444972 3.384581 2.565892 4.648264 3.612909 4.623484 5.775967 4.495768 1.553472 4.672229 6.016573 5.169352 4.791272 5.667186 6.708128 6.098097 0.000000 8.075973 5.132004 1.108130 2.154383 4.094137 2.698600 4.862546 5.190950 2.170778 6.356432 6.253867 2.587246 3.391291 3.491285 4.577626 2.114742 6.906926 3.894316 3.287109 2.940409 0.000000 8.404493 4.561946 2.200717 2.707905 4.242391 3.086450 4.916448 5.280695 1.105350 6.292444 6.674320 3.114977 3.683440 2.182487 4.683199 3.479096 7.160029 3.499565 3.937723 4.394682 2.611810 0.000000 9.713374 3.819892 2.183245 3.495888 5.550324 4.212947 6.186933 6.668071 1.107944 7.660775 7.962369 4.071057 4.449271 2.172771 5.720515 2.876968 8.490715 2.826316 3.110260 4.906242 2.366885 1.782762 0.000000 3.957367 9.155863 5.744174 4.461013 2.169788 3.224770 2.901537 1.110642 6.156234 2.950896 2.178134 3.615080 4.838737 6.902512 4.216967 6.990483 2.864129 8.037532 7.971929 4.447311 5.837802 5.434455 6.996943 0.000000 4.581769 9.172229 5.231987 4.163026 2.193249 2.747084 3.433591 1.101521 5.883703 3.910959 2.174020 2.591861 4.906307 6.944401 4.625549 6.480483 3.503575 7.955726 7.650362 2.931115 5.005640 5.271003 6.548403 1.770734 0.000000 2.596644 8.790967 6.426958 4.910571 3.462164 4.660462 2.193324 3.901177 7.190416 1.102916 3.485634 6.006915 4.097536 7.286396 2.695738 6.951431 2.161544 7.889373 7.643389 6.638383 6.970687 6.970792 8.247347 4.047198 4.969602 0.000000 2.918868 8.894397 6.343113 4.837094 2.947948 4.249675 2.164053 3.015987 6.826765 1.114304 3.043698 5.386535 4.387041 7.036916 3.164785 7.206881 2.124360 7.951785 7.931847 6.266140 6.829702 6.346937 7.872618 2.712949 4.105283 1.774148 0.000000 2.843503 9.927472 6.119923 4.827479 2.820804 3.805272 3.219175 2.187531 7.185413 3.180369 1.109551 4.305066 5.040676 8.043752 4.367252 6.947331 2.134504 8.736585 8.141368 4.124995 6.006976 6.863294 7.951533 3.095209 2.497142 3.910741 3.884454 0.000000 2.646063 10.939778 7.225689 5.889322 3.506259 4.680875 3.931176 2.216480 8.031697 3.424084 1.105191 5.012056 6.124593 8.864631 5.297470 8.248682 2.151066 9.771258 9.385941 5.099508 7.146696 7.492117 8.824645 2.519766 2.540986 4.274247 3.657182 1.774013 0.000000 6.402496 7.873370 3.978395 3.419990 2.718297 2.172610 4.111406 2.693547 4.294572 5.107354 4.106646 1.105048 4.589473 5.552594 4.868361 5.421401 5.205551 6.665594 6.516247 2.180488 3.629573 3.581591 4.780003 3.025367 2.079686 6.122017 5.213158 4.301460 4.609105 0.000000 7.537906 6.476912 2.599990 2.720378 3.426402 2.176260 4.616951 4.049415 2.834094 5.932782 5.393543 1.104007 4.111430 4.283626 4.883198 4.047494 6.308068 5.267342 5.090630 2.177381 2.103485 2.351576 3.129624 4.486460 3.627477 6.799812 6.158683 5.396908 6.085430 1.756603 0.000000 6.833960 4.253371 2.745973 2.173997 3.916423 3.450898 3.430718 5.439666 3.534247 4.721039 6.088638 4.746418 1.095340 3.290813 2.169544 2.561310 5.859047 3.306985 2.897776 5.486945 3.708102 4.030614 4.461168 5.916173 5.985966 4.786654 5.259246 6.031391 7.178678 5.540942 4.821014 0.000000 8.442787 2.953533 2.866964 3.036651 4.854082 4.086396 4.791089 6.219734 2.187577 6.069587 7.347480 4.916707 2.959453 1.109442 3.945213 3.259504 7.318356 2.145387 3.028023 6.122926 3.903288 2.509288 3.093756 6.337691 6.612514 6.381431 6.149294 7.565264 8.313785 5.481689 4.502082 2.722157 0.000000 10.021485 2.600733 3.547784 4.275031 6.173400 5.189885 6.368104 7.412155 2.205670 7.675414 8.694393 5.583285 4.574462 1.104004 5.653128 3.928423 8.847326 2.153330 3.446915 6.773744 4.334779 2.548834 2.512794 7.475239 7.612556 8.080329 7.676005 8.909587 9.596632 6.093177 4.850730 4.324372 1.777646 0.000000 4.839788 6.467980 4.735717 3.450792 3.445486 3.944697 2.174708 4.674310 5.485692 2.767491 4.866460 5.473184 2.175725 5.302597 1.096006 4.932925 4.084459 5.642730 5.393727 6.228615 5.523923 5.568220 6.539858 4.997732 5.574348 2.460657 3.357634 5.019623 5.899207 5.944345 5.959175 2.497526 4.406839 6.178196 0.000000 8.448805 4.534106 2.236581 2.971385 5.161757 4.110553 5.343116 6.498967 3.519236 6.775060 7.172710 4.655561 3.278173 3.999383 4.532874 1.099464 7.451898 3.491118 2.134250 4.712413 2.454795 4.389301 3.784851 7.264782 6.584090 7.033987 7.476744 6.739870 8.200650 5.740014 4.473466 2.967699 4.279170 5.027622 5.122458 0.000000 10.152150 2.631259 3.549576 4.481937 6.877866 5.866198 6.791040 8.346934 3.956811 8.176901 9.126437 6.524263 4.365577 3.542250 5.653274 2.154404 9.166387 2.200867 1.096865 6.925812 4.176287 5.029446 4.080554 8.919661 8.568233 8.264121 8.728206 8.854993 10.194012 7.521262 6.095993 3.517778 3.962409 4.324669 5.940008 2.481886 0.000000 7.161853 7.484395 3.278307 3.270974 3.814343 2.835412 4.876726 4.348610 4.430514 6.116065 5.093576 2.207831 4.445841 5.782985 5.129512 4.088001 6.108049 6.235010 5.431137 1.105464 2.418507 4.472944 4.638955 5.256440 3.839736 6.851519 6.731940 4.572126 5.811558 3.107386 2.554238 5.100566 5.973184 6.625995 6.136705 3.837609 6.155432 0.000000 7.617166 8.584385 4.419152 4.394116 4.344833 3.523366 5.672429 4.358704 5.132501 6.748708 5.266762 2.205839 5.692119 6.618212 6.232914 5.521712 6.555171 7.345346 6.787162 1.105382 3.517178 4.839826 5.218164 5.081151 3.489705 7.657133 7.161390 4.925182 5.708292 2.517266 2.509466 6.473539 6.844825 7.268821 7.303784 5.466533 7.614990 1.789434 0.000000 5.946684 8.740566 4.468510 3.886263 3.192694 2.838717 4.404293 3.112060 5.495612 5.317646 3.689527 2.208093 4.905547 6.792702 5.125161 5.472061 4.953535 7.473006 6.806385 1.105235 3.837264 5.236075 5.894908 4.068030 2.409573 6.180526 5.876009 3.192490 4.221728 2.553342 3.104705 5.802687 6.757124 7.597672 6.132543 5.280724 7.591423 1.779426 1.789280 0.000000 C18H20O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,12,16,9,15,19,14,11,13,8,10,3,7,18,17,6,4,5,2,1/CRV:3.3,5.3,6.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40O1O1CC3C3C3C3CCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s5;s5;s3;s7;s8;s6;s4;s9;s7s13;s3;s1s10s11;s2s14;s16s18;s12;s3;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7149765 0.1767144 0.1543947 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11487 LenP2D= 37247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.20D-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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.842811349687 -846.970969348444 -0.128157998757 -847.056674694594 -0.085705346150 -846.403517164504 0.653157530090 -847.176989004211 -0.773471839707 -847.227824507683 -0.050835503472 -847.230622663531 -0.002798155848 -847.230766366965 -0.000143703433 -847.230806531304 -0.000040164339 -847.230809671218 -0.000003139914 -847.230766251067 0.000043420151 -847.230766281566 -0.000000030499 -847.230766589172 -0.000000307606 -847.230766743547 -0.000000154375 -847.230766799990 -0.000000056444 -847.230766800781 -0.000000000791 -847.230766800961 -0.000000000180 -847.230766800992 -0.000000000031 -847.230766800952 0.000000000040 -847.230766801 19 8.428846100047e+02 -4.948746709152e+03 1.769528977557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208058. 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.56D+02 9.73D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.44D+02 2.30D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.20D-01 4.84D-02. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.25D-04 7.02D-04. 73 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.45D-08 8.80D-06. 7 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.01D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.17D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 562 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.048 9.373 188.108 -1.598 -1.743 135.885 450.850 34.691 363.315 4.363 -4.124 241.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3838.600S 2018-01-29T02:27:01.000+01:00 -18.76109 -18.75062 -9.99789 -9.98580 -9.93588 -9.93185 -9.92516 -9.92491 -9.92390 -9.92311 -9.91943 -9.91826 -9.91778 -9.91724 -9.91413 -9.91391 -9.91097 -9.90975 -9.90652 -9.90214 -0.95756 -0.94250 -0.80649 -0.77921 -0.74538 -0.73113 -0.69601 -0.69505 -0.68268 -0.66535 -0.63886 -0.59782 -0.58234 -0.56713 -0.55592 -0.53048 -0.51973 -0.48499 -0.46755 -0.45509 -0.44506 -0.44146 -0.43270 -0.41082 -0.40916 -0.40396 -0.39961 -0.39402 -0.38957 -0.38046 -0.37173 -0.36966 -0.36710 -0.35570 -0.35355 -0.34998 -0.34929 -0.33969 -0.33419 -0.32434 -0.31681 -0.31496 -0.30696 -0.30450 -0.29943 -0.28988 -0.28846 -0.24856 -0.22574 -0.22428 -0.20096 -0.19610 -0.09814 -0.07119 -0.04615 -0.04534 0.00951 0.05368 0.06556 0.07522 0.08118 0.08973 0.09302 0.09848 0.10863 0.11491 0.11828 0.12221 0.12428 0.12903 0.13549 0.13806 0.13997 0.14574 0.14920 0.15257 0.15527 0.16210 0.16316 0.16561 0.17374 0.17663 0.18135 0.18706 0.18973 0.20334 0.20782 0.21368 0.21660 0.22817 0.22903 0.23764 0.24253 0.25166 0.25743 0.26236 0.27936 0.28590 0.29220 0.29549 0.29958 0.30496 0.31194 0.32387 0.32459 0.33252 0.33715 0.34332 0.34858 0.35034 0.35511 0.36183 0.36343 0.36621 0.37744 0.38306 0.38943 0.39804 0.40528 0.41075 0.41228 0.42118 0.42886 0.43380 0.43705 0.44138 0.45052 0.45911 0.46341 0.46678 0.47738 0.48427 0.49827 0.49860 0.51081 0.52758 0.53070 0.53740 0.56158 0.56884 0.57883 0.58987 0.60436 0.62410 0.62902 0.63350 0.63802 0.65521 0.68683 0.70472 0.71255 0.73036 0.76036 0.77626 0.78815 0.79413 0.81816 0.83424 0.84209 0.84634 0.86131 0.87324 0.89996 0.91691 0.92178 0.93632 0.94665 0.96294 0.97138 0.98565 0.99473 1.01621 1.02743 1.03602 1.04515 1.08272 1.09550 1.10714 1.11204 1.11479 1.13362 1.14380 1.15112 1.17705 1.19309 1.21339 1.23325 1.23643 1.24912 1.28627 1.30167 1.30577 1.32996 1.39987 1.41315 1.42836 1.46757 1.48309 1.66344 1.68907 22.30896 22.38920 22.44737 22.53063 22.57390 22.57617 22.57810 22.60117 22.61982 22.63545 22.64714 22.65757 22.66578 22.68394 22.70340 22.71688 22.74876 22.83825 41.53475 41.55597 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.201282 -0.223279 -0.273960 0.350075 0.188865 0.125490 0.373749 -0.565962 -0.451211 -0.691851 -0.512955 -0.594345 -0.400452 -0.525550 -0.509483 -0.176942 0.195270 0.166228 -0.311186 -0.686505 0.222029 0.217241 0.223317 0.218668 0.230535 0.266094 0.245858 0.247212 0.253199 0.225352 0.233098 0.250550 0.249240 0.250021 0.243274 0.235258 0.248149 0.219247 0.225165 0.221777 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.201282 -0.223279 -0.051931 0.350075 0.188865 0.125490 0.373749 -0.116759 -0.010653 -0.179898 -0.012544 -0.135895 -0.149902 -0.026289 -0.266209 0.058316 0.195270 0.166228 -0.063037 -0.020316 0.00000 5.08974845e-01 1.70987170e+00 -2.39795298e-01 2.66047545e+02 9.37286045e+00 1.88107878e+02 -1.59827089e+00 -1.74281100e+00 1.35884855e+02 -10.2225 -4.6188 0.0001 0.0008 0.0011 3.9105 31.4147 40.1082 41.9575 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3875 40.0896 41.9473 75.8062 88.5240 103.4340 126.2605 149.2559 156.6015 205.1056 213.5306 219.5534 267.7398 300.4397 312.5559 326.6696 379.4829 387.6661 405.2523 421.0560 456.1515 470.4704 483.7354 500.2708 505.3864 530.0517 564.3131 585.3499 596.1634 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