Gaussian 09 GINC-KIMIK2022 CBGUSER 000080353 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,12,13,10,11,8,9,6,7,4,5,15,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1s2;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18474.inp" -scrdir="/scratch/" chk=000080353.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000080353 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 3 15 15 4 5 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 14 36 37 38 39 16 40 41 42 1.4282 1.3647 1.2236 1.5393 1.5402 1.0983 1.5306 1.0964 1.0956 1.5375 1.0928 1.0986 1.5309 1.0966 1.0868 1.5365 1.098 1.0917 1.531 1.0946 1.0974 1.5387 1.0969 1.0972 1.5391 1.0974 1.0977 1.5335 1.0922 1.0973 1.5361 1.0989 1.0933 1.5351 1.0977 1.0884 1.0978 1.0969 1.4987 1.0929 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 1 1 1 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 14 14 36 12 12 12 13 13 38 1 1 2 15 15 15 40 40 41 1 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 15 15 15 16 16 16 16 16 16 15 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 2 16 16 40 41 42 41 42 42 115.562 108.627 108.1146 108.2071 115.5547 109.0619 107.0569 114.0461 109.1497 111.3914 110.4813 107.0989 104.2185 114.7319 109.531 108.1425 111.5979 107.0653 105.2492 111.9413 109.7515 109.7825 109.8458 109.1609 106.1924 113.8531 107.931 112.1028 108.0779 109.3229 105.0941 113.6087 111.1012 108.6578 108.8682 108.727 105.5399 115.6005 108.9572 108.3312 108.6553 108.5099 106.4043 117.669 108.0985 108.2867 108.4683 107.7754 105.95 113.6229 109.3774 108.1121 111.0562 108.4815 105.8508 116.6292 105.9218 110.6211 106.6687 111.309 104.7701 114.393 108.0745 110.7478 107.8992 109.6068 105.7031 117.0682 107.8738 108.9847 107.5378 108.7825 106.0456 126.3023 109.6487 124.049 109.7849 109.8364 109.3672 110.6533 108.5607 108.6055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 15 15 15 3 3 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 1 1 1 2 2 2 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 3 3 3 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 4 5 17 2 16 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 40 41 42 40 41 42 57.3107 -176.5875 -60.9623 30.0071 -150.0216 177.8031 53.71 -60.8265 56.145 -67.9481 177.5154 -64.466 171.4409 56.9044 -62.52 171.0811 56.8819 59.4126 -66.9863 178.8145 -178.8948 54.7063 -59.4929 -161.2694 76.4867 -39.8744 -37.8949 -160.1387 83.5002 75.0111 -47.2327 -163.5938 -148.5305 91.49 -23.7761 -23.2044 -143.1839 101.5499 91.4684 -28.5111 -143.7773 164.2064 41.0478 -74.6354 -73.6036 163.2377 47.5546 42.4538 -80.7049 163.6119 66.9361 -55.7213 -171.086 -173.1673 64.1754 -51.1894 -59.2926 178.0501 62.6854 -56.7185 -179.9252 65.7141 67.6548 -55.5518 -169.9125 -177.838 58.9554 -55.4054 61.3191 -63.3975 -178.2111 -175.8636 59.4198 -55.3939 -60.5633 174.72 59.9064 -61.3167 -179.7874 67.2204 61.7026 -56.7681 -169.7603 175.9901 57.5194 -55.4728 -176.6542 63.1485 -52.1971 -52.8452 -173.0425 71.6119 63.0845 -57.1128 -172.4584 83.6942 -154.9492 -40.2364 -158.2412 -36.8846 77.8282 -44.51 76.8466 -168.4406 64.453 -57.079 -171.5137 -175.252 63.216 -51.2188 -60.6083 177.8597 63.4249 60.7692 -61.1181 179.7827 -119.2587 118.854 -0.2452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10203 LenP2D= 33167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.36D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00296 0.00310 0.00332 0.00365 0.00405 0.00416 0.00595 0.00835 0.00879 0.01040 0.01633 0.02075 0.02295 0.03097 0.03178 0.03326 0.03408 0.03463 0.03507 0.03534 0.03851 0.03958 0.04176 0.04557 0.04663 0.04685 0.04709 0.04719 0.04770 0.04786 0.04844 0.04917 0.05266 0.05460 0.05551 0.06008 0.06839 0.07416 0.07430 0.08206 0.08442 0.08501 0.08537 0.08592 0.08610 0.08637 0.08707 0.08761 0.09019 0.09089 0.09096 0.09131 0.10632 0.12222 0.12372 0.12445 0.12467 0.12601 0.12740 0.12783 0.13055 0.14083 0.15319 0.16083 0.16626 0.16781 0.17418 0.18765 0.20739 0.21896 0.22044 0.22156 0.22308 0.23264 0.25194 0.26640 0.27086 0.27414 0.28079 0.28167 0.28686 0.28761 0.28940 0.28980 0.29113 0.29413 0.30087 0.31505 0.31737 0.33386 0.33781 0.33810 0.33892 0.33932 0.33933 0.33946 0.33949 0.33973 0.33985 0.33997 0.34025 0.34030 0.34073 0.34076 0.34133 0.34181 0.34384 0.34407 0.34478 0.34485 0.34576 0.34693 0.34887 0.35304 0.35618 0.36151 0.39178 0.53688 0.91277 RFO step: Lambda=-3.25234615D-10. 1 2 0.00011996 0.00000002 0.00000002 0.00000001 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 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.85730 2.63880 2.36942 2.91982 2.91270 2.09355 2.92718 2.09237 2.09023 2.93694 2.09175 2.09142 2.92463 2.09525 2.08514 2.93652 2.09016 2.08822 2.93244 2.09425 2.09588 2.93705 2.09728 2.09707 2.94174 2.09734 2.09830 2.92545 2.09461 2.09700 2.94133 2.09603 2.09360 2.93823 2.09819 2.08669 2.09822 2.09797 2.86252 2.08916 2.08155 2.07907 2.04230 1.88217 1.84698 1.86488 2.03075 1.91046 1.92036 1.98082 1.89655 1.89078 1.90729 1.92253 1.86195 2.02751 1.86679 1.88099 1.91952 1.91505 1.84470 1.97535 1.92287 1.90279 1.91751 1.88710 1.85383 1.98825 1.90179 1.92291 1.90492 1.90046 1.83957 1.99051 1.90255 1.91469 1.90538 1.89887 1.84631 2.01072 1.90370 1.89415 1.89911 1.89546 1.85444 2.04638 1.88962 1.89675 1.89162 1.87866 1.85155 1.99264 1.90892 1.89706 1.91655 1.90017 1.84237 2.04312 1.85865 1.91955 1.88019 1.91539 1.83417 2.00236 1.88979 1.91249 1.88956 1.91401 1.84914 2.04718 1.88713 1.89363 1.87804 1.89915 1.84895 2.15728 1.92863 2.19719 1.90924 1.93540 1.91507 1.87948 1.89411 1.92968 1.47056 -2.62810 -0.58181 0.03573 -3.09239 3.08354 0.95787 -1.05866 1.01309 -1.11257 -3.12911 -1.17695 2.98057 0.96404 -1.11759 3.01499 1.03844 0.97193 -1.17868 3.12795 -3.12623 1.00635 -0.97021 -2.82107 1.30764 -0.72028 -0.70140 -2.85589 1.39938 1.33876 -0.81573 -2.84364 -2.56886 1.58287 -0.42733 -0.44598 -2.57744 1.69555 1.57609 -0.55536 -2.56557 2.88937 0.75519 -1.25899 -1.23639 2.91262 0.89844 0.77967 -1.35451 2.91450 1.17727 -0.96377 -2.97704 -2.97619 1.16596 -0.84730 -0.97650 -3.11753 1.15239 -0.98509 -3.13052 1.14889 1.14754 -0.99790 -3.00167 -3.12857 1.00918 -0.99459 1.08783 -1.06721 -3.07052 -3.05187 1.07628 -0.92704 -1.04035 3.08780 1.08448 -1.06644 3.11325 1.13469 1.07798 -1.02551 -3.00408 3.07347 0.96998 -1.00858 -3.09096 1.07989 -0.92941 -0.94005 -3.05238 1.22151 1.06910 -1.04323 -3.05252 1.44546 -2.71186 -0.71404 -2.74563 -0.61976 1.37805 -0.75773 1.36814 -2.91723 1.12543 -1.00514 -3.00106 -3.04530 1.10732 -0.88860 -1.03532 3.11730 1.12138 1.42253 -0.64786 -2.78462 -1.70521 2.50758 0.37083 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00008 -0.00009 -0.00008 0.00004 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 0.00050 0.00048 0.00045 0.00055 0.00053 0.00050 2.85731 2.63878 2.36943 2.91982 2.91270 2.09355 2.92717 2.09237 2.09023 2.93694 2.09175 2.09142 2.92464 2.09525 2.08514 2.93652 2.09016 2.08822 2.93244 2.09425 2.09588 2.93705 2.09728 2.09707 2.94174 2.09734 2.09830 2.92544 2.09461 2.09700 2.94133 2.09603 2.09360 2.93823 2.09819 2.08669 2.09822 2.09797 2.86252 2.08916 2.08155 2.07907 2.04231 1.88216 1.84698 1.86488 2.03075 1.91046 1.92036 1.98083 1.89654 1.89078 1.90729 1.92253 1.86195 2.02750 1.86679 1.88100 1.91952 1.91505 1.84470 1.97534 1.92288 1.90280 1.91751 1.88710 1.85383 1.98825 1.90178 1.92291 1.90491 1.90047 1.83957 1.99052 1.90255 1.91469 1.90538 1.89887 1.84631 2.01072 1.90370 1.89415 1.89911 1.89546 1.85444 2.04638 1.88962 1.89675 1.89162 1.87866 1.85155 1.99264 1.90892 1.89706 1.91655 1.90017 1.84237 2.04312 1.85865 1.91955 1.88019 1.91539 1.83417 2.00236 1.88980 1.91248 1.88956 1.91401 1.84914 2.04718 1.88713 1.89363 1.87804 1.89915 1.84896 2.15728 1.92865 2.19717 1.90922 1.93542 1.91507 1.87949 1.89408 1.92969 1.47048 -2.62819 -0.58189 0.03577 -3.09230 3.08354 0.95787 -1.05865 1.01309 -1.11257 -3.12910 -1.17695 2.98057 0.96404 -1.11757 3.01501 1.03845 0.97194 -1.17867 3.12796 -3.12622 1.00636 -0.97020 -2.82110 1.30760 -0.72032 -0.70144 -2.85592 1.39934 1.33872 -0.81576 -2.84368 -2.56883 1.58290 -0.42729 -0.44595 -2.57741 1.69558 1.57612 -0.55533 -2.56553 2.88934 0.75516 -1.25902 -1.23641 2.91259 0.89841 0.77964 -1.35454 2.91447 1.17727 -0.96376 -2.97703 -2.97619 1.16596 -0.84730 -0.97650 -3.11753 1.15239 -0.98508 -3.13052 1.14889 1.14755 -0.99789 -3.00166 -3.12856 1.00919 -0.99459 1.08785 -1.06719 -3.07051 -3.05185 1.07630 -0.92702 -1.04033 3.08781 1.08449 -1.06644 3.11326 1.13469 1.07798 -1.02551 -3.00407 3.07348 0.96999 -1.00858 -3.09097 1.07988 -0.92942 -0.94006 -3.05239 1.22150 1.06910 -1.04324 -3.05253 1.44548 -2.71184 -0.71403 -2.74561 -0.61975 1.37806 -0.75771 1.36815 -2.91722 1.12537 -1.00518 -3.00110 -3.04534 1.10728 -0.88863 -1.03537 3.11726 1.12134 1.42303 -0.64739 -2.78417 -1.70466 2.50811 0.37133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000984 0.000120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.596128e-10 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 3 15 15 4 5 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 14 36 37 38 39 16 40 41 42 1.512 1.3964 1.2538 1.5451 1.5413 1.1079 1.549 1.1072 1.1061 1.5542 1.1069 1.1067 1.5476 1.1088 1.1034 1.5539 1.1061 1.105 1.5518 1.1082 1.1091 1.5542 1.1098 1.1097 1.5567 1.1099 1.1104 1.5481 1.1084 1.1097 1.5565 1.1092 1.1079 1.5548 1.1103 1.1042 1.1103 1.1102 1.5148 1.1055 1.1015 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 1 1 1 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 14 14 36 12 12 12 13 13 38 1 1 2 15 15 15 40 40 41 1 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 15 15 15 16 16 16 16 16 16 15 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 2 16 16 40 41 42 41 42 42 117.0149 107.8401 105.8241 106.8498 116.3536 109.461 110.0284 113.4927 108.6641 108.334 109.2799 110.153 106.6816 116.1678 106.9591 107.7729 109.9802 109.7244 105.6938 113.179 110.1726 109.022 109.8652 108.1228 106.2167 113.9183 108.9644 110.1745 109.1437 108.8885 105.3995 114.048 109.0084 109.7037 109.1702 108.7972 105.7859 115.2056 109.0741 108.527 108.811 108.6019 106.2515 117.249 108.2675 108.6756 108.3816 107.6395 106.086 114.1698 109.3731 108.6934 109.81 108.8719 105.5601 117.0622 106.4928 109.9822 107.7272 109.7436 105.0903 114.7267 108.2771 109.5775 108.2638 109.6647 105.9481 117.295 108.1245 108.4969 107.604 108.8131 105.9373 123.6029 110.5024 125.8897 109.3917 110.8901 109.7256 107.686 108.5242 110.5624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 15 15 15 3 3 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 1 1 1 2 2 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 3 3 3 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 4 5 17 2 16 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 40 41 42 40 41 84.2568 -150.5792 -33.335 2.0472 -177.1808 176.6738 54.8822 -60.6567 58.0458 -63.7458 -179.2846 -67.4341 170.7743 55.2355 -64.033 172.7462 59.4979 55.6875 -67.5333 179.2184 -179.1198 57.6594 -55.5889 -161.6351 74.922 -41.2689 -40.1874 -163.6302 80.1788 76.7051 -46.7377 -162.9287 -147.1849 90.6916 -24.4844 -25.5528 -147.6763 97.1476 90.3034 -31.82 -146.9961 165.5484 43.2691 -72.135 -70.8397 166.881 51.4769 44.6718 -77.6076 166.9883 67.4524 -55.2199 -170.5716 -170.523 66.8047 -48.547 -55.9492 -178.6215 66.0268 -56.4414 -179.3659 65.8263 65.7492 -57.1753 -171.9831 -179.2536 57.8219 -56.9859 62.328 -61.1465 -175.9281 -174.8592 61.6662 -53.1153 -59.6077 176.9178 62.1362 -61.1026 178.3763 65.0128 61.7634 -58.7576 -172.1211 176.0969 55.5759 -57.7876 -177.0992 61.873 -53.2511 -53.8609 -174.8887 69.9872 61.2552 -59.7726 -174.8967 82.8188 -155.3779 -40.9115 -157.3132 -35.5099 78.9565 -43.4146 78.3887 -167.1449 64.4822 -57.5902 -171.9479 -174.4827 63.4449 -50.9128 -59.3196 178.608 64.2503 81.5051 -37.1199 -159.5468 -97.7012 143.6738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,12,13,10,11,8,9,6,7,4,5,15,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1s2;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310177 0.000000 1.428154 2.784047 0.000000 2.411136 3.051973 1.539343 0.000000 2.404075 4.256192 1.540179 2.605222 0.000000 3.798159 4.280839 2.575355 1.530607 3.116856 0.000000 2.991124 5.131284 2.591811 3.164347 1.537498 3.727852 0.000000 4.922979 5.288762 3.902001 2.537210 4.385977 1.530880 4.587821 0.000000 4.500873 6.575096 3.891383 4.287948 2.575895 4.378103 1.536467 5.034880 0.000000 6.233969 6.687939 5.066169 3.897836 5.233461 2.562206 5.396016 1.531008 5.435508 0.000000 5.260625 7.027031 4.320644 4.302560 3.216164 3.866766 2.602169 4.254729 1.538673 4.276167 0.000000 6.519860 7.407019 5.289315 4.449572 4.996948 3.146412 4.996048 2.627000 4.619486 1.539075 3.224311 0.000000 5.461782 7.021447 4.592762 4.070328 3.919876 3.583940 3.156128 3.427361 2.571013 3.449818 1.533489 2.619631 0.000000 6.570714 7.810001 5.532762 4.759563 5.030789 3.829154 4.559296 3.251445 3.953227 2.616846 2.579258 1.536148 1.535107 0.000000 1.364688 1.223629 2.363032 2.827918 3.672294 4.280340 4.282980 5.264526 5.794621 6.697602 6.436054 7.255008 6.446000 7.423379 0.000000 2.341790 2.407695 3.602356 3.882245 4.696081 5.404573 4.900710 6.146220 6.425953 7.636219 7.214848 8.208400 7.084419 8.163863 1.498716 0.000000 2.055715 2.616413 1.098264 2.163337 2.137908 2.852972 3.501763 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0.72551 0.61224 0.87022 0.88236 0.91450 0.09923 0.14932 0.17743 1.17426 0.81422 0.72481 0.60861 0.89175 0.89003 0.89239 0.13278 0.10832 0.15377 1.17426 0.81423 0.72366 0.62088 0.90679 0.87415 0.89155 0.14804 0.08245 0.16811 1.17425 0.81419 0.72410 0.61419 0.90366 0.89064 0.88579 0.13474 0.10858 0.14203 1.17427 0.81421 0.72465 0.62098 0.88972 0.88795 0.89284 0.15908 0.08502 0.13999 1.17457 0.81392 0.81098 0.20419 0.79773 0.80172 0.86917 0.08830 0.09580 0.08628 1.17414 0.81429 0.72978 0.69629 0.92730 0.95034 0.88503 0.19760 0.21823 0.17326 0.52062 0.23808 0.51791 0.28302 0.51757 0.22892 0.51952 0.27048 0.51703 0.25631 0.51895 0.25789 0.52701 0.25124 0.51910 0.26069 0.52305 0.26383 0.52183 0.28172 0.51951 0.27576 0.52000 0.27674 0.51912 0.28638 0.51974 0.27607 0.51960 0.28426 0.52349 0.28399 0.51911 0.28143 0.51945 0.28569 0.52167 0.27131 0.51970 0.28030 0.52683 0.25025 0.51933 0.29585 0.51909 0.28471 0.50864 0.24754 0.50781 0.24506 0.50898 0.24964 -1.8243 1.1870 1.1374 2.4557 -105.4989 -102.8520 -98.0743 6.0600 6.2477 -2.1457 -3.3572 -0.7103 4.0674 6.0600 6.2477 -2.1457 18.5601 2.4056 -5.8488 -4.3543 29.0557 28.8481 15.1110 -0.2471 -1.0105 -8.3352 -4269.4062 -1618.3898 -467.5871 106.3127 102.7817 5.1511 0.7261 -28.6151 2.0481 -1036.2016 -781.2869 -344.7460 -31.1192 -2.3716 -3.5840 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,12,13,10,11,8,9,6,7,4,5,15,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1s2;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336666 0.000000 1.512020 2.793879 0.000000 2.470830 3.326358 1.545100 0.000000 2.435759 4.177337 1.541336 2.622481 0.000000 3.881636 4.517840 2.587444 1.548998 3.154855 0.000000 3.041283 5.200199 2.627539 3.188817 1.554162 3.752191 0.000000 5.028185 5.672577 3.943905 2.584917 4.445119 1.547650 4.630202 0.000000 4.567111 6.637996 3.928925 4.327871 2.605468 4.407602 1.553941 5.081089 0.000000 6.362738 7.029103 5.123911 3.965641 5.320529 2.600109 5.466877 1.551781 5.506828 0.000000 5.336518 7.132317 4.344393 4.336693 3.250097 3.879794 2.624389 4.283483 1.554220 4.327906 0.000000 6.651365 7.670906 5.347184 4.520576 5.085857 3.183158 5.069645 2.653941 4.688970 1.556701 3.273930 0.000000 5.575411 7.293686 4.654348 4.136141 3.983714 3.612995 3.201367 3.460720 2.604309 3.495544 1.548079 2.657019 0.000000 6.702725 8.117603 5.600899 4.839443 5.111240 3.869281 4.622194 3.290731 4.005173 2.655309 2.612998 1.556484 1.554844 0.000000 1.396393 1.253845 2.480764 3.194881 3.680741 4.613867 4.436069 5.729871 5.953791 7.139009 6.658315 7.639615 6.830433 7.846354 0.000000 2.392943 2.468506 3.804868 4.449670 4.774342 5.955089 5.212260 6.931695 6.755182 8.396283 7.658274 8.888435 7.784761 8.922939 1.514779 0.000000 2.117703 2.415408 1.107861 2.180662 2.184655 2.894780 3.567136 4.379621 4.731449 5.460363 5.037973 5.748442 5.464485 6.246678 2.560463 4.028492 0.000000 2.648981 3.968453 2.169854 1.107233 2.898522 2.181274 2.889141 2.685872 4.034679 4.101220 4.139335 4.584621 3.693608 4.563033 3.538720 4.511686 3.082362 0.000000 2.691628 2.781229 2.164710 1.106102 3.542911 2.191678 4.190115 2.978368 5.411840 4.445385 5.432265 5.276625 5.136489 5.717114 2.910939 4.145692 2.461712 1.775540 0.000000 3.387551 4.776841 2.143891 2.901809 1.106908 2.856869 2.194610 4.169143 2.645672 4.767584 2.809404 4.376203 3.704210 4.596281 4.513659 5.740733 2.461548 3.345882 3.866915 0.000000 2.630854 4.263564 2.154523 3.539085 1.106731 4.151515 2.191184 5.514112 3.108159 6.364024 3.997832 6.068618 4.938679 6.098660 3.729745 4.694879 2.460787 3.866623 4.314438 1.764324 0.000000 4.310637 4.415199 2.968581 2.193916 3.691118 1.108756 4.596086 2.188780 5.249891 2.943228 4.691314 3.652395 4.579825 4.647686 4.799235 6.242522 2.849610 3.088470 2.455090 3.262653 4.530078 0.000000 4.100910 5.083014 2.692112 2.175096 2.676972 1.103406 3.223386 2.162197 3.578915 2.713098 2.923120 2.704871 2.958610 3.304358 5.051300 6.379810 3.052829 2.642088 3.078982 2.099255 3.674018 1.769229 0.000000 3.018927 5.320277 3.125415 3.893994 2.180845 4.712336 1.106065 5.599336 2.182982 6.525759 3.552027 6.158923 4.131714 5.620109 4.366395 4.849398 4.042781 3.516995 4.763401 3.044335 2.357656 5.522854 4.279303 0.000000 3.026532 5.128885 2.686278 2.717008 2.195709 3.372351 1.105041 3.974625 2.178908 4.949390 2.836793 4.757775 2.830481 4.231744 4.363002 5.101638 3.756783 2.090436 3.676195 2.789057 3.050271 4.358764 3.075718 1.758871 0.000000 4.932253 5.914592 4.066588 2.700845 4.450730 2.177305 4.273158 1.108227 4.719611 2.183031 4.040990 2.954611 2.955457 3.032566 5.749939 6.783716 4.741519 2.332302 3.194811 4.360952 5.551477 3.088105 2.607046 5.168100 3.434627 0.000000 5.352497 5.606893 4.410820 2.934801 5.199586 2.186952 5.483157 1.109094 6.094004 2.178816 5.379082 3.577419 4.518074 4.288187 5.810760 6.976017 4.729628 3.102856 2.908043 5.013182 6.227294 2.470580 3.074579 6.377028 4.765528 1.768336 0.000000 4.952289 6.950896 4.316871 5.001445 2.811470 5.056324 2.184866 5.906898 1.109833 6.252628 2.181678 5.332640 3.540595 4.790933 6.297795 7.100418 4.946370 4.878503 6.068144 2.740159 2.947734 5.750799 4.143786 2.554227 3.091718 5.676568 6.921950 0.000000 5.170811 7.372906 4.761432 5.056677 3.536885 5.234547 2.177637 5.703543 1.109721 6.122654 2.178862 5.280843 2.839011 4.304806 6.565408 7.180955 5.658408 4.553486 6.107221 3.726415 3.979591 6.163981 4.486847 2.427529 2.536398 5.156183 6.699680 1.775542 0.000000 7.152807 7.818925 6.023763 4.741879 6.259895 3.534088 6.238479 2.172447 6.238969 1.109864 5.036117 2.178250 3.950570 2.913150 7.901057 9.076482 6.428065 4.706791 5.121988 5.781948 7.332199 3.914498 3.741328 7.260573 5.596945 2.476748 2.475639 7.064118 6.714787 0.000000 6.765839 7.118011 5.442164 4.364881 5.740924 2.885801 6.143471 2.178172 6.224993 1.110373 5.043203 2.168830 4.440864 3.568513 7.410569 8.757969 5.559679 4.739807 4.705236 5.082237 6.712239 2.794576 3.070271 7.213759 5.732694 3.088934 2.476748 6.852431 6.951662 1.774162 0.000000 5.162625 6.691784 3.947607 3.997689 2.936725 3.314952 2.885591 3.947829 2.187946 3.923348 1.108418 2.910835 2.188195 2.823280 6.391957 7.549662 4.437696 4.087997 5.062586 2.168971 3.681809 3.936010 2.237884 3.909261 3.196500 3.998435 5.024765 2.520250 3.094449 4.802290 4.435760 0.000000 6.380816 8.188455 5.395385 5.432196 4.200660 4.868159 3.555758 5.169327 2.180032 4.949821 1.109685 3.649598 2.176983 2.865487 7.714042 8.692692 6.029175 5.239218 6.524102 3.677404 4.805769 5.607219 3.866538 4.351961 3.855625 4.943186 6.277616 2.454713 2.510535 5.578438 5.626341 1.766319 0.000000 7.728536 8.657931 6.387753 5.574148 6.094405 4.165331 6.102940 3.554539 5.579691 2.152660 4.079421 1.109170 3.537884 2.168923 8.690917 9.968103 6.708817 5.676883 6.275778 5.301616 7.031185 4.463741 3.707244 7.190371 5.837174 3.917812 4.328138 6.135906 6.134019 2.452317 2.419493 3.705485 4.209289 0.000000 6.218365 7.218087 4.819797 4.270255 4.425849 2.919762 4.633883 2.962095 4.237144 2.197601 2.873934 1.107886 2.809395 2.194333 7.219727 8.531468 5.104496 4.520486 5.098659 3.567659 5.316452 3.257147 2.171295 5.735835 4.545947 3.411852 3.934042 4.704782 5.004092 3.096521 2.487998 2.185939 3.274387 1.759971 0.000000 6.118245 8.002838 5.406331 4.920271 4.674896 4.598130 3.580043 4.327065 2.850785 4.388798 2.169669 3.574160 1.110315 2.175407 7.408166 8.199726 6.311505 4.285208 5.891937 4.557970 5.558038 5.614334 4.017784 4.304301 3.151610 3.619791 5.313070 3.817522 2.634907 4.647879 5.399460 3.090449 2.487064 4.326250 3.851110 0.000000 4.735949 6.396136 3.899057 3.198005 3.530136 2.900914 2.813976 2.755371 2.802314 3.251329 2.182080 2.915011 1.104229 2.189152 5.928528 6.865518 4.779341 2.639270 4.149765 3.451994 4.574631 3.968107 2.513163 3.743343 2.143821 2.101686 3.742904 3.834713 3.117339 3.734516 4.222279 2.586214 3.089664 3.949392 3.085097 1.768014 0.000000 7.554116 9.045914 6.434942 5.825042 5.748076 4.830581 5.204636 4.353951 4.283146 3.536614 2.818601 2.175018 2.166706 1.110329 8.752286 9.823899 7.049526 5.572027 6.747266 5.148786 6.643178 5.536070 4.128506 6.160288 4.972722 4.142884 5.347192 4.914184 4.489535 3.736830 4.305403 3.105483 2.620290 2.330356 2.634153 2.499087 3.085343 0.000000 7.163734 8.535211 6.176366 5.209129 5.860097 4.325624 5.262483 3.381769 4.783317 2.769937 3.544510 2.179820 2.182524 1.110199 8.249520 9.248606 6.880663 4.787660 5.969496 5.469231 6.895969 5.139479 4.004417 6.198515 4.674402 2.926379 4.210465 5.674074 4.923083 2.602231 3.783442 3.861680 3.817446 2.616287 3.090049 2.435197 2.540643 1.772661 0.000000 2.831343 3.041593 4.204688 4.501738 5.228449 6.041292 5.437737 6.797452 6.980014 8.315253 7.823617 8.903596 7.740279 8.854066 2.151465 1.105534 4.599108 4.358277 4.113621 6.200461 5.337394 6.429038 6.563559 5.099051 5.110860 6.530190 6.758268 7.472412 7.298846 8.879287 8.753196 7.811260 8.879047 9.991267 8.681174 8.072405 6.755900 9.801250 9.049581 0.000000 2.523307 3.280028 4.012072 4.868670 4.644697 6.358971 4.915488 7.381319 6.403803 8.792752 7.487663 9.110278 7.742256 9.006839 2.167443 1.101510 4.349522 4.823919 4.794110 5.689717 4.405405 6.744513 6.616160 4.345035 4.947999 7.150073 7.569037 6.660595 6.741320 9.499188 9.225479 7.472483 8.461398 10.201955 8.710243 8.067887 6.907514 9.832996 9.384496 1.781976 0.000000 3.311061 2.648366 4.605475 5.271545 5.637247 6.724134 6.220290 7.736122 7.753088 9.199353 8.638784 9.758674 8.802524 9.892621 2.151735 1.100195 4.608692 5.457655 4.829944 6.546244 5.459312 6.870002 7.198749 5.861872 6.158013 7.677987 7.689550 8.032325 8.221626 9.893075 9.470033 8.455683 9.671089 10.818073 9.366910 9.260256 7.880198 10.802967 10.229293 1.790387 1.809708 0.000000 0.8010814 0.2698014 0.2184097 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= 206 206 206 206 207 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10113 LenP2D= 32660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.43D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.114881604644 -698.171332013204 -0.056450408560 -698.462054496231 -0.290722483027 -697.358211019077 1.103843477154 -698.457362641491 -1.099151622414 -698.585057350647 -0.127694709156 -698.585682706756 -0.000625356109 -698.585956807812 -0.000274101056 -698.585979508397 -0.000022700585 -698.586277032449 -0.000297524052 -698.586277400421 -0.000000367972 -698.586277388055 0.000000012366 -698.586277656562 -0.000000268507 -698.586277688254 -0.000000031691 -698.586277689023 -0.000000000769 -698.586277689095 -0.000000000072 -698.586277689121 -0.000000000025 -698.586277689 17 6.959209037277e+02 -4.047445239036e+03 1.442317801150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.17725484e-01 4.67012572e-01 4.47472643e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005554823 0.021586416 0.015898058 0.000635730 -0.033514282 -0.028070066 -0.028943603 -0.008472734 -0.027479129 -0.003383291 -0.002319918 -0.001106566 0.008176509 0.001956398 0.006971371 0.001871667 0.001810536 0.004681273 -0.000580991 0.006123473 -0.000798933 -0.000901306 -0.003037070 -0.002878788 -0.000766114 -0.000535227 0.000508553 -0.000938027 -0.002276336 -0.000895074 0.001981730 0.002631394 0.004802100 -0.004464606 -0.004966773 0.002340545 -0.002796607 0.001478359 -0.001202309 0.000548895 0.002397623 -0.001691096 0.021565397 0.017493849 0.028824153 0.009813853 -0.004468772 0.001815447 0.001613339 -0.005658845 -0.006811651 -0.004652408 0.005946917 0.005699972 0.007781668 -0.002444946 -0.002354698 -0.005587526 -0.004901231 -0.003012164 0.004818382 0.000918851 -0.005181618 0.000983373 -0.004633339 -0.005959066 -0.006106404 0.008059687 -0.002998706 0.003863552 0.003467533 0.002901626 -0.000498258 -0.006883309 0.005197742 0.001876133 0.006060692 0.006338607 0.002478552 -0.007183839 0.002545319 0.000518361 0.005656631 -0.006101579 -0.001819165 0.004955074 0.006108026 -0.004599135 -0.003752651 0.005375904 -0.000747898 -0.005104387 -0.006618425 0.001063431 -0.006322736 -0.007799532 -0.006904429 0.003595812 -0.002022800 -0.005947113 -0.002677511 -0.003221394 0.004321577 0.005058135 -0.006154271 -0.001346126 0.004995481 0.006543270 0.009153184 -0.004351103 0.001211301 -0.006938319 0.004146611 -0.000952573 -0.001959627 -0.004798375 0.006571664 -0.003442179 0.004893976 0.005157012 0.000833253 0.008045263 0.003367938 0.003869721 -0.002975326 0.000450557 0.033514282 0.008071238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -698.605778241551 -698.605825048344 -0.000046806793 -698.605887372438 -0.000062324094 -698.605885117837 0.000002254601 -698.605887999225 -0.000002881387 -698.605887996375 0.000000002850 -698.605888002936 -0.000000006561 -698.605888003206 -0.000000000270 -698.605888003236 -0.000000000031 -698.605888003249 -0.000000000012 -698.605888003 10 6.948779010269e+02 -3.997970325099e+03 1.418335655501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 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 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 -18.794127 -18.751971 -10.023053 -9.952897 -9.903364 -9.893658 -9.891227 -9.888904 -9.888657 -9.887674 -9.887232 -9.887214 -9.886955 -9.886336 -9.886248 -9.884692 -0.995728 -0.919508 -0.743606 -0.721673 -0.716817 -0.683984 -0.665897 -0.660934 -0.604547 -0.601947 -0.558546 -0.543762 -0.520362 -0.506881 -0.481801 -0.472137 -0.439585 -0.432404 -0.417733 -0.412217 -0.402634 -0.399239 -0.392053 -0.376974 -0.373293 -0.369410 -0.364838 -0.356588 -0.344532 -0.337345 -0.329217 -0.323954 -0.322964 -0.313709 -0.310284 -0.305625 -0.291770 -0.282742 -0.279983 -0.278396 -0.273594 -0.266327 -0.261983 -0.258574 -0.255655 -0.241845 -0.219230 -0.037916 0.056006 0.068077 0.073552 0.084043 0.090895 0.095980 0.108792 0.111676 0.117861 0.123075 0.129061 0.132544 0.137562 0.139668 0.144899 0.146691 0.154888 0.157786 0.161913 0.166192 0.171019 0.175865 0.177958 0.180280 0.187844 0.191284 0.193965 0.202683 0.208955 0.212702 0.216794 0.219288 0.220619 0.227659 0.232682 0.236596 0.242540 0.248849 0.253739 0.259053 0.266012 0.272455 0.274111 0.280732 0.293157 0.301998 0.305698 0.318807 0.319866 0.325462 0.333692 0.340803 0.342334 0.362493 0.375143 0.376407 0.385521 0.388796 0.396682 0.407404 0.418206 0.428551 0.433191 0.441861 0.453464 0.464845 0.467615 0.484819 0.492170 0.496411 0.502125 0.508235 0.522168 0.528650 0.554053 0.561478 0.574331 0.593691 0.603948 0.617983 0.625970 0.645343 0.656605 0.707168 0.725642 0.737200 0.797931 0.803664 0.841126 0.867525 0.876350 0.893198 0.902260 0.918356 0.926000 0.930122 0.948210 0.962589 0.989132 1.012548 1.021593 1.030421 1.037196 1.051261 1.070823 1.076208 1.083803 1.104629 1.109585 1.119697 1.125789 1.137831 1.149577 1.159580 1.167116 1.192847 1.206270 1.227033 1.246832 1.269632 1.272486 1.306523 1.327979 1.346603 1.377505 1.383958 1.451635 1.463094 1.505164 1.545412 1.654664 1.772718 22.377751 22.475208 22.521965 22.532854 22.595622 22.609488 22.613858 22.655279 22.668879 22.671958 22.683454 22.688004 22.696968 22.705010 41.529725 41.533891 29.115703 29.117282 15.958207 15.959812 15.954931 15.956921 15.956757 15.958706 15.957670 15.958941 15.958815 15.958142 15.958397 15.958611 15.958198 15.957983 2.480790 2.804409 1.355421 1.376905 1.337501 1.465998 1.400755 1.463060 1.417816 1.496428 1.322912 1.527977 1.475159 1.236809 1.318682 1.453458 1.224109 1.050717 1.216965 1.198430 1.020400 1.034785 1.615627 1.058672 1.073072 1.066937 1.333203 1.187284 1.259923 1.267526 1.267856 1.316733 1.230209 1.401148 1.203226 1.403870 1.241253 1.433762 1.431279 1.232564 1.295413 1.384098 1.355445 1.302869 1.227388 2.106486 2.418548 2.266008 1.995631 1.137185 1.221139 1.115179 1.121283 0.872919 1.228182 1.102557 1.104770 1.135641 1.189091 1.099071 1.038398 1.046376 1.254774 1.295748 1.217326 1.235769 1.270877 1.368161 1.283269 1.225676 1.199167 1.162898 1.385476 1.310237 1.349908 1.348434 1.718601 1.494566 1.258983 1.331687 1.262113 1.277620 1.489239 1.320736 1.450178 1.445910 1.348252 1.256686 1.255058 1.411753 1.276334 1.356848 1.548881 1.205049 1.467515 1.539597 1.508294 1.499183 1.433410 1.518310 1.625589 1.864301 1.813962 2.168722 1.616084 2.239912 1.786979 2.150967 2.349610 2.116792 2.367204 2.262531 2.488773 1.994662 2.385116 2.267552 2.238734 2.458248 2.444411 2.175485 2.161429 2.282299 2.124217 1.880989 1.896778 1.694419 1.620430 1.694201 1.791271 2.268199 2.163862 2.151050 2.300410 2.082890 1.906049 2.305066 2.741485 2.869612 2.984410 2.776213 2.882396 2.917056 2.807889 2.946935 2.997933 2.906958 3.011349 2.998505 3.033921 2.961376 3.021401 2.926435 2.729231 2.712143 2.674251 2.790790 2.644374 2.702370 2.679996 2.718739 2.738051 2.650920 2.735932 2.745490 2.676149 2.881043 2.663077 2.908242 2.744195 2.823156 2.908087 2.795820 2.793077 2.767041 2.925012 2.954800 2.874223 3.011645 5.132194 5.011603 57.405535 57.421119 57.419249 57.419787 57.411093 57.401447 57.396690 57.392503 57.392331 57.376682 57.374892 57.377946 57.381288 57.382226 105.843941 105.848606 6.948779010269D+02 PT7058.800S 2017-06-12T00:42:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.239215 -0.221415 0.010353 -0.472577 -0.476688 -0.418956 -0.411595 -0.391769 -0.412184 -0.419287 -0.390954 -0.404122 -0.392155 -0.388713 0.257340 -0.766262 0.241302 0.199071 0.253507 0.210001 0.226662 0.223167 0.221751 0.220215 0.213119 0.196444 0.204726 0.203256 0.194501 0.204190 0.196147 0.192522 0.199461 0.194851 0.207023 0.199998 0.222927 0.184821 0.196199 0.243825 0.247133 0.241380 0.00000 -9.89366 -9.89123 -9.88890 -9.88866 -9.88767 -9.88723 -9.88721 -9.88696 -9.88634 -9.88625 -9.88469 -0.99573 -0.91951 -0.74361 -0.72167 -0.71682 -0.68398 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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 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 40 H 1S 2S 41 H 1S 2S 42 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 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 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13243 0.85926 0.95036 0.91223 1.00624 1.20068 1.20167 0.19448 0.40227 0.41680 1.13253 0.85917 0.97527 0.85806 1.27777 1.04026 1.05856 0.43893 0.28756 0.32720 1.17452 0.81395 0.74502 0.59592 0.75473 0.89885 0.86409 0.00923 0.04194 0.10565 1.17428 0.81416 0.72382 0.63720 0.88593 0.89123 0.88971 0.10190 0.16765 0.14531 1.17427 0.81417 0.72219 0.66126 0.90956 0.86963 0.88769 0.12390 0.12507 0.16345 1.17427 0.81421 0.72167 0.63167 0.86582 0.91266 0.88403 0.07621 0.15161 0.16121 1.17428 0.81425 0.72201 0.63757 0.87573 0.90374 0.87793 0.10850 0.13355 0.14609 1.17431 0.81423 0.72327 0.63065 0.85933 0.90923 0.88204 0.06249 0.16622 0.16196 1.17432 0.81422 0.72277 0.64051 0.85283 0.87989 0.91156 0.06448 0.16207 0.17885 1.17433 0.81423 0.72404 0.62944 0.86474 0.87356 0.90402 0.10661 0.14643 0.16573 1.17431 0.81425 0.72334 0.62388 0.88386 0.88392 0.88269 0.12786 0.11191 0.15136 1.17431 0.81425 0.72205 0.63903 0.90278 0.86344 0.88149 0.14514 0.08126 0.16795 1.17430 0.81422 0.72280 0.62810 0.89179 0.88432 0.87834 0.12548 0.11690 0.14736 1.17432 0.81423 0.72305 0.63826 0.87891 0.87936 0.88647 0.16107 0.08725 0.13574 1.17469 0.81404 0.81314 0.22078 0.82292 0.79383 0.80710 0.06156 0.09606 0.10755 1.17417 0.81433 0.72706 0.71440 0.90126 0.93704 0.90589 0.18371 0.21116 0.19346 0.51295 0.24001 0.51284 0.29575 0.51286 0.24848 0.51367 0.28676 0.51340 0.26405 0.51389 0.26847 0.51986 0.27296 0.51500 0.26799 0.51751 0.27827 0.51626 0.29407 0.51446 0.28390 0.51442 0.28632 0.51368 0.29577 0.51428 0.28773 0.51413 0.29360 0.51711 0.30046 0.51392 0.29046 0.51495 0.29357 0.51589 0.28761 0.51430 0.29036 0.52018 0.26877 0.51398 0.30400 0.51356 0.29501 0.50276 0.25144 0.50516 0.24830 0.50528 0.25070 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276415 -0.255315 -0.003908 -0.431188 -0.451194 -0.393368 -0.393638 -0.383715 -0.401505 -0.403123 -0.377376 -0.391698 -0.383610 -0.378661 0.288326 -0.762483 0.247043 0.191406 0.238659 0.199567 0.222545 0.217638 0.207185 0.217011 0.204220 0.189675 0.201642 0.199263 0.190548 0.197989 0.192271 0.182427 0.195616 0.191481 0.196492 0.195344 0.211051 0.182022 0.191421 0.245795 0.246541 0.244018 0.00000 -5.89874344e-01 5.42090555e-01 3.84520293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4993 1.3779 0.9774 2.2587 -102.0194 -102.4581 -99.3783 7.1890 6.4305 -2.2597 -0.7341 -1.1728 1.9069 7.1890 6.4305 -2.2597 41.6427 4.9081 -10.9639 -3.2034 34.3018 31.0340 14.5830 0.1959 -2.2178 -9.5570 -4663.1997 -1614.8254 -406.3347 87.1172 103.7264 -32.8001 -23.3052 -54.7347 -24.2241 -1125.8014 -860.4898 -335.1443 -44.4030 -11.7151 -16.6651 0 -698.605888 2.937E-9 4.017E-6 -0.545815,-0.8719532,1.4177682,5.3448552,4.7809345,-1.6800264 C01 [X(C14H26O2)] -0.5898743 0.5420906 0.3845203 @ 0.000006634 -0.000004263 -0.000008158 0.000001391 -0.000003833 -0.000011101 0.000000172 0.000003347 -0.000002876 -0.000002296 -0.000001094 -0.000003338 -0.000001579 0.000000026 -0.000003338 0.000002705 0.000000773 0.000000462 -0.000002338 0.000001221 -0.000000401 0.000001417 -0.000001476 0.000002686 -0.000000798 -0.000001087 0.000001493 0.000001354 -0.000001515 0.000005512 -0.000002571 -0.000002273 0.000003233 -0.000000037 -0.000002328 0.000005788 0.000000662 -0.000001298 0.000004371 0.000000708 -0.000002682 0.000007070 -0.000007875 0.000016670 -0.000005450 0.000003746 0.000003586 -0.000009705 -0.000002527 0.000001900 -0.000003898 0.000002693 0.000001447 -0.000001654 0.000001854 0.000002015 -0.000003515 -0.000003923 0.000000138 -0.000000942 -0.000004903 0.000001194 -0.000003496 -0.000001393 0.000000330 -0.000000068 -0.000001956 -0.000000615 0.000000841 -0.000000866 0.000000737 -0.000003158 0.000001621 0.000000344 -0.000000986 0.000003895 -0.000000832 0.000002276 0.000003219 -0.000000216 0.000001345 -0.000004223 -0.000000586 0.000001025 -0.000000808 -0.000000695 0.000001717 0.000003249 -0.000002079 0.000006057 0.000000161 -0.000001538 0.000004955 -0.000003386 -0.000001501 0.000003082 -0.000002723 -0.000002251 0.000005238 -0.000000675 -0.000002897 0.000008262 -0.000002289 -0.000001674 0.000005034 0.000001910 -0.000001881 0.000005122 0.000001374 -0.000000393 0.000002328 0.000000276 -0.000003109 0.000008270 0.000002963 -0.000002486 0.000007360 0.000003758 0.000003920 -0.000009828 0.000000674 0.000003256 -0.000009554 0.000000727 0.000003697 -0.000012059 200.14859999999993 AuxInfo=1/0/N:16,14,12,13,10,11,8,9,6,7,4,5,15,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1s2;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000080353 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,12,13,10,11,8,9,6,7,4,5,15,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1s2;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19667.inp" -scrdir="/scratch/" chk=000080353-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 000080353 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000046 0.025123 0.007510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.385356e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.1508016266 212 488 212 63 63 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,12,13,10,11,8,9,6,7,4,5,15,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1s2;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336667 0.000000 1.512021 2.793879 0.000000 2.470830 3.326358 1.545100 0.000000 2.435759 4.177337 1.541336 2.622482 0.000000 3.881636 4.517840 2.587444 1.548998 3.154855 0.000000 3.041283 5.200199 2.627538 3.188817 1.554162 3.752191 0.000000 5.028186 5.672578 3.943905 2.584917 4.445120 1.547651 4.630203 0.000000 4.567110 6.637996 3.928925 4.327871 2.605468 4.407602 1.553942 5.081089 0.000000 6.362738 7.029103 5.123911 3.965641 5.320530 2.600110 5.466877 1.551781 5.506828 0.000000 5.336518 7.132318 4.344393 4.336694 3.250097 3.879794 2.624389 4.283483 1.554220 4.327906 0.000000 6.651365 7.670907 5.347184 4.520577 5.085858 3.183159 5.069645 2.653942 4.688970 1.556702 3.273930 0.000000 5.575411 7.293687 4.654348 4.136141 3.983714 3.612996 3.201368 3.460720 2.604309 3.495545 1.548079 2.657019 0.000000 6.702725 8.117604 5.600899 4.839443 5.111240 3.869282 4.622194 3.290731 4.005174 2.655309 2.612998 1.556483 1.554844 0.000000 1.396393 1.253845 2.480764 3.194880 3.680741 4.613867 4.436068 5.729871 5.953791 7.139009 6.658315 7.639615 6.830433 7.846354 0.000000 2.392943 2.468507 3.804868 4.449669 4.774342 5.955089 5.212260 6.931696 6.755182 8.396284 7.658274 8.888436 7.784762 8.922940 1.514780 0.000000 2.117703 2.415409 1.107861 2.180662 2.184655 2.894779 3.567136 4.379621 4.731449 5.460363 5.037972 5.748442 5.464485 6.246678 2.560463 4.028492 0.000000 2.648981 3.968453 2.169855 1.107233 2.898522 2.181274 2.889141 2.685872 4.034679 4.101220 4.139335 4.584621 3.693608 4.563033 3.538720 4.511686 3.082362 0.000000 2.691628 2.781229 2.164711 1.106102 3.542912 2.191678 4.190115 2.978369 5.411841 4.445386 5.432265 5.276627 5.136489 5.717115 2.910939 4.145692 2.461713 1.775540 0.000000 3.387551 4.776841 2.143892 2.901810 1.106908 2.856869 2.194611 4.169144 2.645672 4.767584 2.809404 4.376203 3.704210 4.596281 4.513659 5.740733 2.461548 3.345882 3.866916 0.000000 2.630854 4.263564 2.154523 3.539086 1.106730 4.151515 2.191185 5.514112 3.108159 6.364024 3.997832 6.068618 4.938679 6.098660 3.729745 4.694879 2.460786 3.866623 4.314439 1.764324 0.000000 4.310637 4.415199 2.968581 2.193915 3.691119 1.108755 4.596085 2.188780 5.249890 2.943228 4.691313 3.652395 4.579825 4.647686 4.799235 6.242522 2.849610 3.088470 2.455090 3.262653 4.530077 0.000000 4.100910 5.083015 2.692113 2.175097 2.676973 1.103407 3.223386 2.162197 3.578915 2.713098 2.923120 2.704871 2.958610 3.304358 5.051300 6.379811 3.052829 2.642089 3.078984 2.099256 3.674018 1.769228 0.000000 3.018927 5.320278 3.125415 3.893995 2.180846 4.712337 1.106065 5.599337 2.182982 6.525759 3.552027 6.158923 4.131714 5.620109 4.366394 4.849398 4.042781 3.516995 4.763402 3.044336 2.357656 5.522854 4.279304 0.000000 3.026532 5.128885 2.686277 2.717008 2.195710 3.372352 1.105041 3.974626 2.178908 4.949390 2.836793 4.757776 2.830482 4.231744 4.363001 5.101638 3.756783 2.090436 3.676195 2.789058 3.050271 4.358764 3.075719 1.758871 0.000000 4.932254 5.914592 4.066588 2.700846 4.450730 2.177306 4.273158 1.108227 4.719611 2.183032 4.040990 2.954612 2.955457 3.032566 5.749940 6.783716 4.741519 2.332302 3.194812 4.360952 5.551477 3.088105 2.607047 5.168101 3.434628 0.000000 5.352497 5.606894 4.410820 2.934801 5.199587 2.186952 5.483157 1.109093 6.094004 2.178816 5.379082 3.577419 4.518074 4.288187 5.810760 6.976017 4.729629 3.102856 2.908043 5.013182 6.227294 2.470580 3.074579 6.377028 4.765528 1.768335 0.000000 4.952288 6.950896 4.316870 5.001445 2.811469 5.056324 2.184867 5.906898 1.109833 6.252629 2.181679 5.332640 3.540595 4.790933 6.297794 7.100418 4.946369 4.878503 6.068144 2.740159 2.947734 5.750799 4.143786 2.554227 3.091718 5.676568 6.921950 0.000000 5.170811 7.372907 4.761432 5.056678 3.536886 5.234547 2.177638 5.703543 1.109721 6.122654 2.178861 5.280843 2.839010 4.304805 6.565408 7.180955 5.658408 4.553486 6.107222 3.726415 3.979592 6.163980 4.486847 2.427529 2.536398 5.156183 6.699680 1.775542 0.000000 7.152808 7.818925 6.023763 4.741880 6.259896 3.534089 6.238480 2.172447 6.238970 1.109864 5.036117 2.178250 3.950570 2.913150 7.901058 9.076483 6.428066 4.706792 5.121988 5.781948 7.332199 3.914498 3.741328 7.260573 5.596946 2.476748 2.475639 7.064119 6.714787 0.000000 6.765839 7.118011 5.442164 4.364881 5.740925 2.885801 6.143471 2.178172 6.224993 1.110372 5.043203 2.168830 4.440864 3.568513 7.410569 8.757970 5.559679 4.739807 4.705237 5.082237 6.712239 2.794576 3.070270 7.213760 5.732694 3.088934 2.476748 6.852430 6.951661 1.774162 0.000000 5.162625 6.691784 3.947607 3.997689 2.936726 3.314952 2.885592 3.947830 2.187947 3.923348 1.108419 2.910835 2.188195 2.823280 6.391957 7.549662 4.437695 4.087997 5.062587 2.168971 3.681809 3.936009 2.237884 3.909262 3.196501 3.998435 5.024765 2.520250 3.094449 4.802290 4.435759 0.000000 6.380816 8.188456 5.395385 5.432197 4.200661 4.868160 3.555759 5.169328 2.180033 4.949822 1.109686 3.649598 2.176983 2.865488 7.714042 8.692693 6.029176 5.239218 6.524104 3.677404 4.805769 5.607219 3.866538 4.351961 3.855625 4.943187 6.277616 2.454714 2.510534 5.578438 5.626341 1.766320 0.000000 7.728536 8.657931 6.387753 5.574148 6.094405 4.165331 6.102940 3.554538 5.579691 2.152660 4.079420 1.109169 3.537884 2.168923 8.690917 9.968103 6.708816 5.676882 6.275778 5.301616 7.031185 4.463741 3.707243 7.190371 5.837174 3.917812 4.328137 6.135906 6.134019 2.452317 2.419493 3.705484 4.209289 0.000000 6.218365 7.218086 4.819796 4.270255 4.425849 2.919761 4.633883 2.962094 4.237143 2.197601 2.873934 1.107885 2.809395 2.194333 7.219727 8.531467 5.104496 4.520485 5.098659 3.567659 5.316451 3.257147 2.171294 5.735835 4.545947 3.411852 3.934041 4.704782 5.004091 3.096521 2.487997 2.185938 3.274388 1.759971 0.000000 6.118245 8.002839 5.406331 4.920272 4.674897 4.598131 3.580044 4.327065 2.850786 4.388799 2.169669 3.574160 1.110315 2.175407 7.408166 8.199726 6.311505 4.285207 5.891937 4.557970 5.558039 5.614334 4.017784 4.304301 3.151611 3.619791 5.313070 3.817523 2.634907 4.647879 5.399460 3.090449 2.487064 4.326250 3.851110 0.000000 4.735950 6.396136 3.899057 3.198005 3.530136 2.900915 2.813976 2.755371 2.802314 3.251329 2.182079 2.915011 1.104228 2.189151 5.928528 6.865518 4.779341 2.639271 4.149766 3.451993 4.574631 3.968106 2.513163 3.743343 2.143822 2.101687 3.742904 3.834713 3.117339 3.734516 4.222278 2.586213 3.089664 3.949391 3.085096 1.768014 0.000000 7.554116 9.045914 6.434942 5.825043 5.748076 4.830582 5.204636 4.353951 4.283147 3.536614 2.818601 2.175017 2.166707 1.110329 8.752286 9.823899 7.049525 5.572027 6.747267 5.148786 6.643178 5.536069 4.128505 6.160289 4.972722 4.142884 5.347192 4.914184 4.489534 3.736830 4.305402 3.105483 2.620290 2.330356 2.634153 2.499088 3.085343 0.000000 7.163735 8.535212 6.176367 5.209130 5.860098 4.325626 5.262483 3.381769 4.783317 2.769938 3.544510 2.179820 2.182524 1.110199 8.249520 9.248607 6.880664 4.787660 5.969497 5.469231 6.895969 5.139479 4.004417 6.198515 4.674403 2.926380 4.210465 5.674074 4.923083 2.602231 3.783442 3.861681 3.817446 2.616287 3.090049 2.435197 2.540643 1.772661 0.000000 2.831342 3.041593 4.204688 4.501738 5.228449 6.041292 5.437736 6.797452 6.980014 8.315253 7.823617 8.903597 7.740279 8.854066 2.151465 1.105534 4.599108 4.358278 4.113621 6.200461 5.337394 6.429038 6.563559 5.099050 5.110860 6.530191 6.758268 7.472412 7.298846 8.879287 8.753196 7.811261 8.879047 9.991266 8.681173 8.072405 6.755900 9.801250 9.049581 0.000000 2.523306 3.280029 4.012072 4.868671 4.644696 6.358971 4.915487 7.381320 6.403803 8.792752 7.487663 9.110278 7.742256 9.006839 2.167443 1.101511 4.349523 4.823920 4.794111 5.689717 4.405405 6.744513 6.616161 4.345035 4.947998 7.150074 7.569037 6.660594 6.741320 9.499188 9.225480 7.472483 8.461398 10.201955 8.710243 8.067887 6.907514 9.832996 9.384496 1.781977 0.000000 3.311061 2.648366 4.605475 5.271544 5.637248 6.724134 6.220290 7.736123 7.753088 9.199353 8.638784 9.758674 8.802524 9.892622 2.151736 1.100195 4.608693 5.457655 4.829944 6.546244 5.459313 6.870003 7.198749 5.861872 6.158013 7.677987 7.689550 8.032325 8.221627 9.893076 9.470033 8.455683 9.671090 10.818073 9.366909 9.260256 7.880198 10.802967 10.229294 1.790387 1.809708 0.000000 C14H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,12,13,10,11,8,9,6,7,4,5,15,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,15.1/rA:42OO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1s2;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8010813 0.2698013 0.2184097 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= 11026 NPrTT= 54370 LenC2= 10113 LenP2D= 32660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.43D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.160834931121 -698.313890112571 -0.153055181449 -698.426149117756 -0.112259005185 -697.438887301407 0.987261816349 -698.502309157425 -1.063421856018 -698.595706615512 -0.093397458088 -698.605180171092 -0.009473555580 -698.605763833251 -0.000583662159 -698.605823460641 -0.000059627390 -698.605893243471 -0.000069782830 -698.605892329208 0.000000914263 -698.605893703508 -0.000001374301 -698.605893768830 -0.000000065322 -698.605893812093 -0.000000043262 -698.605893814337 -0.000000002244 -698.605893814379 -0.000000000042 -698.605893814385 -0.000000000005 -698.605893814 17 6.948778960991e+02 -3.997970176710e+03 1.418335585169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738153. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 1.45D+02 3.56D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 3.89D+01 1.67D+00. 126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 7.42D-02 3.44D-02. 126 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 2.09D-05 5.09D-04. 51 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 8.13D-10 3.32D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 3.41D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 558 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.878 -1.324 155.035 2.639 3.460 125.927 250.411 -11.969 252.552 1.233 17.083 228.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3231.200S 2017-06-12T00:56:23.000+02:00 -18.79413 -18.75197 -10.02305 -9.95289 -9.90336 -9.89366 -9.89123 -9.88890 -9.88866 -9.88767 -9.88723 -9.88722 -9.88696 -9.88633 -9.88625 -9.88470 -0.99573 -0.91951 -0.74361 -0.72167 -0.71682 -0.68398 -0.66590 -0.66093 -0.60455 -0.60195 -0.55855 -0.54376 -0.52036 -0.50688 -0.48180 -0.47214 -0.43958 -0.43240 -0.41773 -0.41221 -0.40264 -0.39924 -0.39205 -0.37697 -0.37330 -0.36941 -0.36484 -0.35659 -0.34453 -0.33735 -0.32922 -0.32395 -0.32297 -0.31371 -0.31028 -0.30563 -0.29177 -0.28274 -0.27998 -0.27840 -0.27359 -0.26633 -0.26198 -0.25857 -0.25566 -0.24184 -0.21923 -0.03791 0.05601 0.06808 0.07356 0.08405 0.09089 0.09599 0.10879 0.11167 0.11786 0.12308 0.12906 0.13255 0.13756 0.13967 0.14490 0.14669 0.15489 0.15778 0.16191 0.16619 0.17102 0.17586 0.17796 0.18028 0.18785 0.19129 0.19396 0.20269 0.20895 0.21271 0.21680 0.21929 0.22062 0.22766 0.23268 0.23660 0.24254 0.24885 0.25374 0.25905 0.26601 0.27246 0.27411 0.28074 0.29315 0.30200 0.30570 0.31882 0.31986 0.32546 0.33370 0.34081 0.34233 0.36250 0.37515 0.37641 0.38553 0.38880 0.39669 0.40741 0.41820 0.42855 0.43318 0.44186 0.45347 0.46484 0.46762 0.48482 0.49216 0.49641 0.50212 0.50823 0.52216 0.52865 0.55404 0.56148 0.57433 0.59369 0.60394 0.61798 0.62597 0.64534 0.65661 0.70718 0.72564 0.73720 0.79793 0.80365 0.84112 0.86753 0.87635 0.89319 0.90226 0.91835 0.92600 0.93011 0.94821 0.96259 0.98913 1.01255 1.02160 1.03042 1.03719 1.05127 1.07082 1.07621 1.08380 1.10463 1.10958 1.11970 1.12579 1.13783 1.14958 1.15958 1.16712 1.19285 1.20627 1.22703 1.24683 1.26963 1.27249 1.30652 1.32798 1.34660 1.37751 1.38396 1.45164 1.46310 1.50516 1.54542 1.65468 1.77272 22.37775 22.47521 22.52197 22.53286 22.59562 22.60949 22.61386 22.65528 22.66888 22.67196 22.68346 22.68800 22.69697 22.70501 41.52973 41.53389 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276425 -0.255320 -0.003995 -0.431069 -0.451262 -0.393343 -0.393616 -0.383835 -0.401532 -0.403148 -0.377320 -0.391354 -0.383652 -0.378875 0.288366 -0.762479 0.247069 0.191385 0.238646 0.199593 0.222553 0.217618 0.207191 0.217019 0.204211 0.189697 0.201663 0.199257 0.190550 0.197998 0.192260 0.182419 0.195616 0.191432 0.196409 0.195371 0.211072 0.182063 0.191420 0.245793 0.246535 0.244018 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 O O C C C C C C C C C C C C C C -0.276425 -0.255320 0.243074 -0.001038 -0.029116 0.031466 0.027614 0.007526 -0.011724 -0.012890 0.000715 -0.003514 0.022791 -0.005392 0.288366 -0.026133 0.00000 -5.63326366e-01 5.75246130e-01 3.75982117e-01 1.84877933e+02 -1.32415644e+00 1.55035287e+02 2.63917423e+00 3.45958552e+00 1.25926771e+02 -10.7591 -3.9598 0.0009 0.0009 0.0011 8.7265 40.0186 44.5721 51.7304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9517 44.5172 51.6672 69.2360 74.0085 100.1714 140.3129 158.9118 179.1495 207.1450 209.5722 221.6827 231.6799 248.3612 274.4622 297.1546 310.3769 322.6562 352.0694 399.3143 425.2255 454.4678 486.9407 506.7722 555.4101 580.3449 625.2331 699.7212 717.6983 735.7403 760.1655 778.0125 794.4490 811.5267 820.6935 851.1822 893.4625 911.0390 916.5156 932.7725 952.9834 975.8798 996.4711 1000.9348 1022.3084 1040.1286 1041.7872 1044.9181 1063.5379 1085.8626 1096.7121 1110.3568 1123.5475 1133.7587 1139.5410 1162.0872 1174.8029 1192.9921 1207.4510 1227.8246 1243.7571 1251.9017 1261.6815 1274.3656 1286.0286 1290.7673 1297.8781 1301.6928 1311.3806 1320.3214 1331.2801 1340.6653 1343.9452 1350.0107 1350.8932 1354.6062 1358.4007 1362.2083 1367.8764 1382.5704 1453.6887 1455.7765 1458.7048 1461.3752 1466.0001 1467.1849 1467.8003 1471.7503 1475.2136 1481.5358 1484.8119 1488.5403 1493.6168 1639.7444 2951.4049 2953.9787 2957.6869 2967.0590 2970.3896 2971.5300 2979.4916 2981.7430 2990.8266 2994.5275 3000.8938 3002.5099 3004.5998 3005.9250 3008.6819 3013.0234 3019.7930 3021.6206 3030.1731 3037.4972 3044.8439 3056.3009 3060.7019 3071.3293 3097.4516 3139.1026 4.0482 1.3112 3.0177 3.0234 3.0515 3.0037 2.6616 3.3094 2.2584 2.9912 2.8358 2.4946 2.8554 2.3683 2.1594 2.0865 2.7733 2.3845 2.2635 2.2700 2.3182 2.6761 2.1649 2.5790 3.3442 3.1404 3.9632 1.3380 1.2366 1.5693 2.1235 1.4785 2.4344 1.7763 1.7857 2.4590 2.3995 2.5700 2.1708 2.1875 1.9419 1.9169 1.8785 2.0186 1.6512 2.2303 1.7417 2.0519 2.0773 2.0296 1.7658 2.0033 1.5955 1.8138 2.1570 1.5295 1.4059 1.4918 3.0011 1.2623 1.2688 1.3213 1.2072 1.2866 1.2049 1.1441 1.2146 1.1474 1.3072 1.2030 1.4583 1.3794 1.3978 1.3566 1.4094 1.3889 1.4586 1.4491 1.4123 1.2497 1.0612 1.0521 1.0775 1.0815 1.0814 1.0733 1.0857 1.0866 1.0827 1.0843 1.0853 1.0782 1.0934 9.3792 1.0610 1.0602 1.0599 1.0626 1.0618 1.0658 1.0646 1.0676 1.0644 1.0619 1.0736 1.0980 1.0381 1.0943 1.0930 1.0821 1.0969 1.0958 1.0988 1.0981 1.0953 1.0977 1.0981 1.0978 1.0946 1.1021 0.0038 0.0015 0.0047 0.0085 0.0098 0.0178 0.0309 0.0492 0.0427 0.0756 0.0734 0.0722 0.0903 0.0861 0.0958 0.1086 0.1574 0.1463 0.1653 0.2133 0.2470 0.3257 0.3024 0.3902 0.6078 0.6232 0.9128 0.3860 0.3753 0.5005 0.7230 0.5273 0.9053 0.6892 0.7086 1.0497 1.1285 1.2568 1.0744 1.1213 1.0391 1.0756 1.0990 1.1916 1.0168 1.4217 1.1137 1.3200 1.3844 1.4100 1.2513 1.4552 1.1867 1.3736 1.6503 1.2170 1.1432 1.2509 2.5780 1.1212 1.1565 1.2201 1.1322 1.2311 1.1741 1.1230 1.2054 1.1455 1.3245 1.2356 1.5227 1.4607 1.4875 1.4567 1.5154 1.5015 1.5857 1.5843 1.5570 1.4074 1.3213 1.3136 1.3508 1.3609 1.3693 1.3613 1.3781 1.3867 1.3882 1.4023 1.4098 1.4076 1.4371 14.8582 5.4453 5.4507 5.4627 5.5113 5.5196 5.5446 5.5681 5.5922 5.6096 5.6105 5.6962 5.8323 5.5215 5.8255 5.8295 5.7877 5.8934 5.8948 5.9445 5.9693 5.9831 6.0414 6.0607 6.1015 6.1874 6.3985 1.0176 0.9472 1.0641 1.2994 0.2158 0.9869 0.1843 1.9240 0.0311 2.5516 1.8044 4.3573 2.5085 0.6165 0.2505 0.1725 0.8234 1.1429 2.5584 0.4842 0.7254 2.6449 2.1398 3.7703 4.6016 7.2871 2.7144 2.6301 20.1446 9.4289 1.4303 1.0340 5.5599 8.6100 0.8535 2.7160 12.1411 31.8329 14.6541 10.5565 9.5485 19.2929 78.0302 23.7616 1.3830 4.2814 5.1648 5.2498 7.2307 2.8983 1.5050 10.2103 1.0084 2.4433 2.5248 14.7151 17.9458 49.0730 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