Gaussian 09 GINC-KIMIK2076 CBGUSER 000208302 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:13,16,17,11,10,14,15,8,7,6,5,12,9,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/CRV:4.3,5.3/rA:37OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s1s2s6s7;s6;s7s10;s3s4s5;s8;s3;s4s14;s1;s2;s5;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8923.inp" -scrdir="/scratch/" chk=000208302.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208302 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 16 16 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 10 10 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 9 16 9 17 12 14 12 15 6 8 12 18 9 10 19 8 9 11 20 13 21 11 22 23 24 25 26 27 15 28 29 30 31 32 33 34 35 36 37 1.4133 1.4452 1.4207 1.4441 1.4422 1.448 1.4423 1.4476 1.5659 1.5745 1.5286 1.1144 1.5783 1.5249 1.0921 1.5709 1.5769 1.5255 1.0904 1.5189 1.1156 1.3478 1.071 1.0713 1.105 1.0959 1.1018 1.0953 1.5365 1.1017 1.1012 1.1013 1.1018 1.0953 1.0939 1.0945 1.0955 1.095 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 6 6 6 8 8 12 5 5 5 9 9 10 8 8 8 9 9 11 5 5 5 7 7 13 1 1 1 2 2 6 6 6 11 7 7 10 3 3 3 4 4 5 8 8 8 25 25 26 3 3 3 15 15 28 4 4 4 14 14 30 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 14 15 8 12 18 12 18 18 9 10 19 10 19 19 9 11 20 11 20 20 7 13 21 13 21 21 2 6 7 6 7 7 11 22 22 10 23 23 4 5 24 5 24 24 25 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 115.3405 115.367 109.06 109.0155 103.8034 111.4429 108.5598 115.3737 108.4196 108.9666 99.0886 107.5823 114.3033 98.8607 117.7252 116.8484 99.3332 107.5358 115.3133 98.7759 117.133 116.2905 103.1545 115.7415 107.5628 112.9844 108.25 108.7566 108.5914 119.1598 108.6881 108.3138 118.1371 93.898 108.2142 121.9171 129.8687 108.386 121.9076 129.7061 105.0961 111.0408 106.9386 110.4201 106.5889 116.0848 112.663 110.7981 111.2762 107.074 107.1783 107.5977 105.1014 104.5953 107.464 114.4215 113.8013 110.6225 105.0634 107.5452 104.5608 113.7766 114.4471 110.6157 102.7989 109.1509 110.4968 111.1141 111.4318 111.5025 110.4625 102.9102 109.2984 111.3523 111.1703 111.3435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 9 17 17 17 9 9 9 14 14 14 12 12 12 15 15 15 12 12 12 8 8 8 12 12 12 18 18 18 6 6 6 12 12 12 18 18 18 6 6 6 8 8 8 18 18 18 5 5 5 10 10 10 19 19 19 5 5 9 9 19 19 9 9 9 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 9 9 20 20 5 5 5 7 7 7 21 21 21 6 6 22 22 3 3 3 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 9 9 9 16 16 16 9 9 9 17 17 17 12 12 12 14 14 14 12 12 12 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 15 2 6 7 32 33 34 1 6 7 35 36 37 4 5 24 15 28 29 3 5 24 14 30 31 9 10 19 9 10 19 9 10 19 7 13 21 7 13 21 7 13 21 3 4 24 3 4 24 3 4 24 1 2 7 1 2 7 1 2 7 11 22 11 22 11 22 5 13 21 5 13 21 5 13 21 1 2 6 1 2 6 1 2 6 10 23 10 23 10 23 25 26 27 25 26 27 25 26 27 7 23 7 23 4 30 31 4 30 31 4 30 31 65.9756 -58.5877 -164.3059 -167.8544 74.1154 -48.8451 56.7317 -172.5127 -67.5489 -48.1933 -167.1554 74.4271 25.2453 -94.158 138.2789 -15.2607 -136.1099 106.2794 -25.5958 94.2209 -138.8757 16.1087 -105.4236 136.9531 36.9462 -65.4298 163.0465 161.7364 59.3604 -72.1633 -78.2494 179.3745 47.8509 -0.1479 123.7606 -114.4342 -122.367 1.5414 123.3467 115.1472 -120.9444 0.8609 175.3212 59.1554 -62.2747 -66.6461 177.1881 55.758 55.5474 -60.6184 177.9515 -172.6175 62.6851 -58.6772 -63.0724 172.2302 50.8679 63.6762 -61.0211 177.6166 68.6817 -111.2892 -33.8572 146.1719 -161.205 18.824 -36.7698 -162.4744 77.0187 65.592 -60.1127 179.3805 -162.8559 71.4394 -49.0674 -178.685 -54.4523 58.7263 71.7831 -163.9842 -50.8057 -53.8575 70.3752 -176.4463 -68.8531 111.342 33.9072 -145.8976 160.1328 -19.672 -64.6887 55.2417 174.9092 53.928 173.8584 -66.474 174.1454 -65.9242 53.7434 -0.0151 179.7696 179.9527 -0.2626 -0.5106 116.8579 -114.6115 113.6427 -128.9888 -0.4582 -117.8176 -0.4492 128.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9498 LenP2D= 31495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.06D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00453 0.00503 0.00527 0.00640 0.00884 0.01035 0.01094 0.01124 0.01439 0.01516 0.01615 0.02036 0.02145 0.02539 0.03101 0.03728 0.04110 0.04293 0.04327 0.04419 0.04522 0.04608 0.04706 0.05316 0.05469 0.05514 0.05556 0.05681 0.05798 0.05964 0.06066 0.07192 0.07632 0.08925 0.09192 0.09535 0.09608 0.09922 0.10016 0.10140 0.10282 0.10576 0.10585 0.11098 0.11231 0.11618 0.11961 0.12243 0.13858 0.15016 0.15946 0.15986 0.15999 0.16000 0.16000 0.16001 0.16014 0.16028 0.16064 0.16445 0.16809 0.17512 0.19925 0.21926 0.22142 0.22617 0.23014 0.24626 0.24971 0.25836 0.26686 0.27233 0.28123 0.29327 0.29707 0.30680 0.32057 0.32188 0.33251 0.33424 0.33494 0.33535 0.33551 0.33651 0.34148 0.34204 0.34209 0.34232 0.34245 0.34322 0.34405 0.34505 0.34630 0.34795 0.35566 0.35974 0.37085 0.37240 0.37642 0.38317 0.38963 0.40068 0.42377 0.43593 0.48929 RFO step: Lambda=-5.86421247D-07. 1 2 3 0.00165641 0.00000161 0.00000000 0.00000180 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.73443 2.77692 2.76151 2.78024 2.78542 2.79892 2.78639 2.79808 2.98953 3.00550 2.90133 2.08837 2.96849 2.88673 2.07514 2.99319 2.96375 2.88868 2.07898 2.91236 2.09121 2.58028 2.06418 2.06441 2.07930 2.08760 2.08555 2.09110 2.95190 2.08218 2.09140 2.09182 2.08207 2.08113 2.09305 2.09146 2.08815 2.08095 2.09467 1.99067 1.98747 1.85416 1.85182 1.80349 1.95762 1.88012 2.03450 1.89309 1.88848 1.73296 1.87796 1.97819 1.74451 2.04711 2.04451 1.74666 1.87796 1.99729 1.73911 2.03660 2.02908 1.78458 2.04896 1.87090 1.98035 1.88236 1.88758 1.91624 2.06388 1.91299 1.89070 2.03598 1.63638 1.87474 2.17639 2.23068 1.88245 2.17586 2.22390 1.82784 1.95962 1.86985 1.94853 1.86449 1.98378 1.95340 1.93435 1.92298 1.88189 1.87758 1.89146 1.83563 1.86002 1.92773 1.97793 1.94730 1.91182 1.83386 1.92829 1.86048 1.94668 1.97842 1.91267 1.84569 1.93103 1.94068 1.90962 1.92027 1.91538 1.93396 1.84516 1.93891 1.92564 1.90910 1.91033 1.21866 -0.96205 -2.80665 -2.93051 1.28661 -0.84657 1.03164 -2.97426 -1.15746 -0.87113 -2.95757 1.25487 0.60270 -1.51470 2.57876 -0.35721 -2.46175 1.74611 -0.61281 1.51188 -2.59267 0.38191 -1.71992 2.48635 0.65308 -1.15558 2.83846 2.85848 1.04982 -1.23932 -1.34837 3.12615 0.83701 -0.00927 2.16981 -1.98673 -2.16480 0.01428 2.14093 1.98285 -2.12125 0.00539 2.98826 0.94159 -1.16893 -1.22109 3.01543 0.90491 0.91685 -1.12982 3.04285 -3.03459 1.05543 -1.03359 -1.11713 2.97289 0.88387 1.11190 -1.08127 3.11290 1.21751 -1.87145 -0.58292 2.61130 -2.81367 0.38055 -0.64048 -2.86426 1.32847 1.16739 -1.05639 3.13635 -2.83223 1.22718 -0.86327 -3.12162 -0.93089 1.03575 1.24206 -2.85040 -0.88376 -0.95693 1.23380 -3.08275 -1.22049 1.87654 0.59275 -2.59341 2.79687 -0.38929 -1.09707 1.00444 3.09781 0.98064 3.08215 -1.10766 3.06811 -1.11356 0.97981 -0.00575 -3.10119 3.08107 -0.01437 -0.01527 2.07437 -2.04002 2.00976 -2.18379 -0.01499 -2.10564 -0.01601 2.15279 -0.00010 0.00002 0.00002 0.00001 0.00000 0.00005 0.00002 0.00006 0.00000 -0.00013 0.00002 0.00001 0.00005 0.00001 0.00001 0.00004 0.00005 -0.00002 0.00004 0.00000 -0.00005 0.00000 0.00005 0.00005 0.00004 0.00003 0.00005 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 0.00004 0.00003 0.00002 0.00005 -0.00002 -0.00002 -0.00006 -0.00004 0.00004 0.00001 0.00000 -0.00008 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00006 0.00000 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00006 -0.00008 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 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0.00227 0.00002 -0.00003 0.00013 -0.00026 -0.00031 -0.00015 0.00002 -0.00003 0.00013 -0.00005 -0.00004 -0.00009 0.00029 0.00030 0.00025 -0.00010 -0.00010 -0.00014 -0.00002 0.00015 -0.00007 -0.00029 -0.00013 -0.00035 -0.00007 0.00010 -0.00012 0.00037 -0.00020 0.00013 0.00044 -0.00013 0.00020 0.00012 -0.00045 -0.00012 0.00069 0.00024 0.00044 -0.00001 0.00069 0.00023 0.00001 0.00007 -0.00012 -0.00014 -0.00008 -0.00027 -0.00005 0.00001 -0.00018 -0.00043 -0.00006 -0.00024 -0.00080 -0.00044 -0.00062 -0.00034 0.00003 -0.00015 0.00086 0.00010 0.00104 0.00028 0.00066 -0.00009 0.00026 0.00014 0.00018 0.00026 0.00013 0.00018 0.00044 0.00032 0.00037 -0.00089 -0.00008 -0.00045 0.00037 -0.00185 -0.00199 -0.00184 -0.00169 -0.00183 -0.00168 -0.00174 -0.00188 -0.00173 -0.00034 0.00002 0.00002 -0.00001 0.00006 0.00023 -0.00014 0.00023 -0.00017 -0.00026 0.00000 0.00001 0.00026 0.00012 0.00002 0.00021 0.00006 -0.00004 0.00005 -0.00004 -0.00009 -0.00001 0.00008 0.00007 0.00008 0.00005 0.00009 0.00005 -0.00002 0.00002 0.00005 0.00004 -0.00002 0.00003 0.00005 0.00006 0.00005 0.00004 0.00006 0.00007 0.00005 -0.00032 -0.00045 -0.00012 -0.00004 0.00026 -0.00035 -0.00007 0.00034 0.00021 -0.00022 -0.00001 0.00018 -0.00003 -0.00008 0.00044 0.00034 0.00001 -0.00049 -0.00003 -0.00022 0.00011 -0.00024 -0.00023 0.00024 0.00006 0.00006 0.00027 -0.00011 0.00002 0.00008 -0.00012 -0.00024 -0.00002 -0.00013 0.00021 -0.00009 -0.00025 0.00025 -0.00018 -0.00021 -0.00019 0.00023 0.00030 0.00004 -0.00002 0.00015 -0.00004 -0.00010 0.00004 -0.00004 0.00002 -0.00001 0.00004 0.00000 -0.00013 0.00009 -0.00021 0.00005 0.00000 -0.00015 0.00019 0.00010 0.00016 -0.00004 -0.00001 0.00000 0.00004 -0.00015 0.00007 0.00017 0.00003 0.00001 -0.00027 0.00000 0.00030 0.00003 0.00037 -0.00024 -0.00031 -0.00010 0.00012 0.00025 -0.00005 -0.00109 -0.00124 -0.00136 0.00103 0.00098 0.00121 0.00024 0.00023 0.00012 -0.00193 -0.00217 -0.00176 0.00196 0.00223 0.00207 0.00085 0.00063 0.00094 0.00031 0.00009 0.00040 0.00087 0.00066 0.00096 -0.00112 -0.00088 -0.00115 -0.00076 -0.00052 -0.00080 -0.00090 -0.00066 -0.00094 0.00181 0.00203 0.00143 0.00137 0.00158 0.00098 0.00129 0.00151 0.00091 0.00010 -0.00026 -0.00006 -0.00004 -0.00040 -0.00020 -0.00002 -0.00039 -0.00019 0.00197 0.00081 0.00173 0.00057 0.00169 0.00053 0.00095 0.00103 0.00076 0.00068 0.00076 0.00049 0.00069 0.00077 0.00050 -0.00097 -0.00067 -0.00074 -0.00131 -0.00101 -0.00109 -0.00066 -0.00036 -0.00043 0.00199 0.00006 0.00238 0.00044 0.00186 -0.00008 -0.00003 -0.00006 -0.00004 0.00013 0.00009 0.00012 0.00040 0.00037 0.00039 -0.00254 -0.00052 -0.00134 0.00068 -0.00133 -0.00147 -0.00130 -0.00133 -0.00147 -0.00130 -0.00131 -0.00146 -0.00129 2.73409 2.77694 2.76153 2.78023 2.78548 2.79915 2.78625 2.79831 2.98936 3.00524 2.90134 2.08839 2.96876 2.88685 2.07516 2.99340 2.96381 2.88863 2.07903 2.91232 2.09112 2.58027 2.06426 2.06449 2.07938 2.08766 2.08564 2.09115 2.95188 2.08220 2.09145 2.09186 2.08205 2.08116 2.09310 2.09152 2.08820 2.08099 2.09473 1.99074 1.98752 1.85384 1.85137 1.80337 1.95758 1.88039 2.03415 1.89302 1.88882 1.73317 1.87773 1.97819 1.74468 2.04708 2.04443 1.74710 1.87830 1.99729 1.73862 2.03657 2.02887 1.78469 2.04871 1.87067 1.98059 1.88242 1.88765 1.91651 2.06378 1.91301 1.89078 2.03586 1.63614 1.87472 2.17626 2.23089 1.88236 2.17562 2.22414 1.82766 1.95941 1.86966 1.94876 1.86479 1.98382 1.95337 1.93451 1.92294 1.88180 1.87762 1.89142 1.83565 1.86002 1.92777 1.97793 1.94717 1.91191 1.83366 1.92834 1.86049 1.94653 1.97861 1.91277 1.84585 1.93100 1.94067 1.90962 1.92031 1.91523 1.93404 1.84533 1.93895 1.92565 1.90883 1.91032 1.21896 -0.96202 -2.80628 -2.93075 1.28630 -0.84667 1.03176 -2.97401 -1.15751 -0.87222 -2.95881 1.25351 0.60373 -1.51372 2.57997 -0.35697 -2.46152 1.74623 -0.61474 1.50971 -2.59442 0.38386 -1.71770 2.48843 0.65393 -1.15494 2.83940 2.85879 1.04992 -1.23892 -1.34750 3.12681 0.83797 -0.01039 2.16894 -1.98788 -2.16556 0.01376 2.14013 1.98195 -2.12191 0.00446 2.99007 0.94361 -1.16750 -1.21972 3.01700 0.90589 0.91814 -1.12831 3.04376 -3.03448 1.05516 -1.03365 -1.11716 2.97249 0.88367 1.11188 -1.08166 3.11271 1.21948 -1.87064 -0.58119 2.61187 -2.81198 0.38108 -0.63953 -2.86323 1.32924 1.16807 -1.05563 3.13684 -2.83154 1.22795 -0.86277 -3.12259 -0.93156 1.03500 1.24075 -2.85141 -0.88485 -0.95759 1.23344 -3.08318 -1.21850 1.87660 0.59513 -2.59296 2.79872 -0.38937 -1.09710 1.00438 3.09778 0.98077 3.08224 -1.10754 3.06851 -1.11320 0.98020 -0.00829 -3.10171 3.07973 -0.01369 -0.01659 2.07290 -2.04132 2.00843 -2.18526 -0.01629 -2.10696 -0.01747 2.15150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000030 0.008522 0.001656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.264142e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 10 10 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 9 16 9 17 12 14 12 15 6 8 12 18 9 10 19 8 9 11 20 13 21 11 22 23 24 25 26 27 15 28 29 30 31 32 33 34 35 36 37 1.447 1.4695 1.4613 1.4712 1.474 1.4811 1.4745 1.4807 1.582 1.5904 1.5353 1.1051 1.5709 1.5276 1.0981 1.5839 1.5683 1.5286 1.1001 1.5412 1.1066 1.3654 1.0923 1.0924 1.1003 1.1047 1.1036 1.1066 1.5621 1.1018 1.1067 1.1069 1.1018 1.1013 1.1076 1.1068 1.105 1.1012 1.1085 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001 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 9 9 12 12 6 6 6 8 8 12 5 5 5 9 9 10 8 8 8 9 9 11 5 5 5 7 7 13 1 1 1 2 2 6 6 6 11 7 7 10 3 3 3 4 4 5 8 8 8 25 25 26 3 3 3 15 15 28 4 4 4 14 14 30 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 14 15 8 12 18 12 18 18 9 10 19 10 19 19 9 11 20 11 20 20 7 13 21 13 21 21 2 6 7 6 7 7 11 22 22 10 23 23 4 5 24 5 24 24 25 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 114.0569 113.8734 106.2353 106.1012 103.3323 112.1632 107.7231 116.5684 108.4659 108.2019 99.291 107.5991 113.342 99.9528 117.2909 117.142 100.0763 107.5991 114.4361 99.6435 116.6887 116.2579 102.2487 117.3965 107.1948 113.4656 107.8511 108.1507 109.7925 118.2518 109.6065 108.3289 116.653 93.7579 107.4146 124.6981 127.8085 107.8562 124.6677 127.42 104.7273 112.2778 107.1346 111.6423 106.8273 113.6621 111.9215 110.8302 110.1785 107.8244 107.5777 108.3727 105.1739 106.5715 110.4508 113.3269 111.572 109.5395 105.0727 110.4826 106.5978 111.5364 113.3552 109.5881 105.7504 110.6401 111.1927 109.4134 110.0232 109.7431 110.808 105.7198 111.0914 110.3311 109.3835 109.4537 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 16 16 16 9 9 9 17 17 17 9 9 9 14 14 14 12 12 12 15 15 15 12 12 12 8 8 8 12 12 12 18 18 18 6 6 6 12 12 12 18 18 18 6 6 6 8 8 8 18 18 18 5 5 5 10 10 10 19 19 19 5 5 9 9 19 19 9 9 9 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 9 9 20 20 5 5 5 7 7 7 21 21 21 6 6 22 22 3 3 3 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 9 9 9 16 16 16 9 9 9 17 17 17 12 12 12 14 14 14 12 12 12 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 2 6 7 32 33 34 1 6 7 35 36 37 4 5 24 15 28 29 3 5 24 14 30 31 9 10 19 9 10 19 9 10 19 7 13 21 7 13 21 7 13 21 3 4 24 3 4 24 3 4 24 1 2 7 1 2 7 1 2 7 11 22 11 22 11 22 5 13 21 5 13 21 5 13 21 1 2 6 1 2 6 1 2 6 10 23 10 23 10 23 25 26 27 25 26 27 25 26 27 7 23 7 23 4 30 31 4 30 31 4 30 69.8239 -55.1213 -160.8093 -167.9057 73.7172 -48.5049 59.1087 -170.4123 -66.3175 -49.9121 -169.4561 71.8986 34.532 -86.7859 147.7519 -20.4665 -141.0481 100.045 -35.1112 86.6243 -148.5488 21.8816 -98.5444 142.4574 37.419 -66.2096 162.6318 163.7791 60.1505 -71.008 -77.256 179.1154 47.9569 -0.5311 124.3212 -113.831 -124.0339 0.8184 122.6663 113.6089 -121.5388 0.3091 171.2144 53.9489 -66.9745 -69.9633 172.7712 51.8477 52.5316 -64.7339 174.3426 -173.869 60.4716 -59.2204 -64.0066 170.3341 50.6421 63.7071 -61.9523 178.3558 69.7584 -107.2263 -33.399 149.6164 -161.2115 21.8038 -36.697 -164.1101 76.116 66.8866 -60.5265 179.6995 -162.2746 70.3123 -49.4617 -178.8557 -53.3361 59.3439 71.1646 -163.3158 -50.6358 -54.8282 70.6914 -176.6286 -69.929 107.5176 33.9622 -148.5912 160.2487 -22.3047 -62.8572 57.5503 177.4916 56.1867 176.5942 -63.4644 175.79 -63.8025 56.1389 -0.3295 -177.6851 176.5326 -0.8231 -0.8747 118.8525 -116.8843 115.1508 -125.122 -0.8588 -120.6445 -0.9173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 0 220.1366999999999 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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AuxInfo=1/0/N:13,16,17,11,10,14,15,8,7,6,5,12,9,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/CRV:4.3,5.3/rA:37OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s1s2s6s7;s6;s7s10;s3s4s5;s8;s3;s4s14;s1;s2;s5;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379349 0.000000 6.272145 5.026926 0.000000 5.549206 4.800236 2.334907 0.000000 3.784903 2.729822 2.499130 2.490220 0.000000 2.590997 2.459032 3.898417 2.970202 1.581992 0.000000 2.465066 2.579030 4.609331 4.722580 2.471283 2.291344 0.000000 3.738236 2.821419 3.228763 3.944221 1.590442 2.488494 1.583930 0.000000 1.446997 1.461328 4.893038 4.439486 2.402650 1.570859 1.568349 2.416155 0.000000 2.925224 3.683421 4.396327 3.495476 2.509501 1.527589 2.341169 2.916893 2.372892 0.000000 2.852842 3.727974 4.790910 4.501098 2.905509 2.333755 1.528622 2.511903 2.366352 1.365425 0.000000 5.079159 4.239276 1.473981 1.474496 1.535320 2.586979 3.672805 2.659137 3.806484 2.993564 3.608600 0.000000 5.025278 4.353285 3.169280 4.451276 2.675895 3.703529 2.613057 1.541157 3.833140 3.641888 3.028062 2.986362 0.000000 6.811977 5.273668 1.481123 2.415666 3.148905 4.419123 5.533287 4.195849 5.446362 5.248664 5.845931 2.363702 4.473374 0.000000 6.367677 5.117399 2.417643 1.480683 3.135374 3.897716 5.587916 4.578628 5.168884 4.768483 5.683526 2.361684 5.147807 1.562078 0.000000 1.469481 2.978984 6.894708 5.734310 4.462984 3.061618 3.787425 4.845265 2.446784 3.579458 3.965795 5.635463 6.209564 7.191744 6.463313 0.000000 2.875540 1.471240 6.141309 6.211595 3.975366 3.807386 3.143103 3.564884 2.457698 4.806950 4.507481 5.506178 4.950806 6.435129 6.466874 3.621856 0.000000 4.127763 2.458412 2.677794 2.762186 1.105119 2.188243 3.158608 2.205497 2.740273 3.458217 3.878699 2.153715 3.389995 2.829110 2.871164 4.632244 3.695101 0.000000 3.014747 2.832705 4.268219 2.803755 2.255037 1.098116 3.345846 3.474567 2.292444 2.251645 3.317045 2.974201 4.696549 4.464477 3.596489 2.942344 4.263838 2.498420 0.000000 2.788020 3.034880 5.471045 5.796994 3.468724 3.344905 1.100148 2.271757 2.284724 3.316722 2.243887 4.679093 3.014073 6.424246 6.603471 4.239205 3.071729 4.029839 4.357137 0.000000 4.058375 2.585393 3.622794 4.578349 2.189682 3.164098 2.192732 1.106620 2.746382 3.885797 3.462950 3.369359 2.159245 4.352717 4.908529 5.143148 3.022666 2.267642 4.019928 2.529317 0.000000 3.741902 4.660038 4.771366 3.510665 3.284422 2.329466 3.411349 3.887376 3.385036 1.092319 2.210469 3.334951 4.407362 5.586836 4.919006 4.120903 5.839569 4.218612 2.675105 4.345438 4.895561 0.000000 3.623633 4.730651 5.480751 5.318105 3.882575 3.403938 2.330210 3.288566 3.375009 2.206948 1.092441 4.383667 3.376665 6.665585 6.571933 4.762488 5.347085 4.894288 4.345679 2.663235 4.228997 2.698901 0.000000 5.284708 4.872632 2.083019 2.079465 2.218990 2.937889 3.715562 2.914577 4.145398 2.750583 3.265545 1.100318 2.832089 3.248253 3.247388 5.942109 6.078886 3.100938 3.466185 4.684618 3.836710 2.899044 3.819588 0.000000 5.165862 4.925965 3.380332 4.338499 2.989198 3.743907 2.860541 2.206080 4.114476 3.259824 2.676511 2.958324 1.104712 4.798167 5.286145 6.307902 5.651541 3.921244 4.724213 3.363034 3.096425 3.823107 2.798239 2.404864 0.000000 5.889348 4.881084 2.539504 4.329419 2.932481 4.264804 3.569714 2.191531 4.583827 4.386801 4.002217 2.882447 1.103627 3.838478 4.788538 6.973728 5.532020 3.437966 5.129980 4.018795 2.530390 5.060438 4.396427 2.869135 1.784593 0.000000 5.344049 4.764832 4.188146 5.547555 3.612556 4.503511 2.891745 2.185446 4.295516 4.374291 3.469991 4.086236 1.106562 5.452017 6.206007 6.661672 5.050143 4.232841 5.549473 2.873338 2.471724 5.192095 3.606303 3.907404 1.784156 1.792297 0.000000 7.892917 6.363139 2.082954 3.158825 4.187646 5.463512 6.521498 5.129409 6.525150 6.178767 6.764787 3.211796 5.173346 1.101844 2.239918 8.272552 7.489052 3.921237 5.494278 7.389518 5.279876 6.423746 7.510143 3.902711 5.439911 4.386253 6.117337 0.000000 6.718500 4.873596 2.136361 3.185114 3.239864 4.568115 5.502242 4.127677 5.329335 5.611972 6.092030 2.964464 4.584775 1.106723 2.221749 7.113742 5.893317 2.592753 4.632674 6.295012 4.000740 6.117032 6.974770 3.956127 5.136788 3.955050 5.446546 1.804048 0.000000 6.003257 4.598470 3.174182 2.136544 3.204446 3.761447 5.569477 4.691313 4.874696 4.901551 5.837663 2.950129 5.544963 2.221466 1.106944 5.941488 5.932011 2.647612 3.273881 6.555129 4.868534 5.157532 6.822661 3.943725 5.806934 5.291158 6.547080 3.010875 2.375393 0.000000 7.294418 6.160118 3.173300 2.082875 4.175782 4.809542 6.598570 5.621006 6.165801 5.546761 6.553195 3.217602 6.079479 2.240219 1.101784 7.276562 7.530022 3.968617 4.393705 7.636261 5.993642 5.516622 7.389308 3.912539 6.113388 5.664466 7.156323 2.435210 3.002438 1.804721 0.000000 2.061744 3.831846 7.961973 6.811003 5.508071 4.109241 4.522209 5.739229 3.342107 4.433308 4.660580 6.694703 7.059615 8.288036 7.559735 1.101289 4.149537 5.690992 4.025517 4.773459 6.000476 4.910191 5.301498 6.940000 7.136944 7.890239 7.404722 9.370799 8.189336 7.021871 8.357098 0.000000 2.129221 3.599124 6.707349 5.247268 4.421514 2.876087 4.081511 5.046137 2.837881 3.183981 3.885006 5.346697 6.311596 7.001412 6.101383 1.107594 4.509688 4.711244 2.547478 4.720517 5.528593 3.456520 4.656028 5.567075 6.248754 7.040657 6.892379 8.040635 7.082150 5.662002 6.804629 1.802905 0.000000 2.135450 2.622592 6.802994 5.670834 4.440009 3.238700 4.180095 4.967916 2.655707 4.154854 4.623379 5.666763 6.443306 6.891033 6.155343 1.106753 3.287891 4.339976 2.924217 4.662205 5.081435 4.750340 5.535941 6.165438 6.687084 7.085016 6.936009 7.975433 6.688446 5.476089 6.973663 1.808981 1.811035 0.000000 2.483182 2.130871 6.990445 6.849704 4.669759 4.165885 3.410411 4.237596 2.665132 4.964047 4.602614 6.198060 5.587442 7.349073 7.246792 3.180974 1.105002 4.542424 4.589175 3.185405 3.877667 5.950511 5.343201 6.661493 6.160891 6.304191 5.620380 8.423812 6.883439 6.701989 8.283681 3.442560 4.201355 3.011507 0.000000 3.782115 2.062779 6.539712 6.637463 4.564129 4.521494 4.157414 4.331612 3.356907 5.693407 5.521785 6.048647 5.715491 6.609875 6.660865 4.236921 1.101191 4.031367 4.797699 4.132820 3.630303 6.693656 6.404255 6.755391 6.498172 6.146421 5.841517 7.632874 5.923645 5.997788 7.698002 4.735007 5.133782 3.641496 1.810858 0.000000 3.429243 2.137036 5.998177 6.446896 4.035318 4.165041 2.937240 3.213637 2.838257 4.989193 4.434450 5.516524 4.387145 6.457586 6.728234 4.456529 1.108451 3.862475 4.829091 2.608214 2.516085 6.072272 5.153514 6.006826 5.186355 4.971361 4.290109 7.459308 5.905576 6.334602 7.822724 4.974871 5.285727 4.280802 1.806299 1.803975 0.000000 0.7704798 0.3385883 0.3215554 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= 208 208 209 209 209 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9503 LenP2D= 31439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.07D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 208 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -806.860676826460 -806.946083561633 -0.085406735173 -807.130767268932 -0.184683707299 -807.133919870275 -0.003152601343 -807.138370211008 -0.004450340733 -807.138674061818 -0.000303850810 -807.138708328000 -0.000034266182 -807.138712846745 -0.000004518745 -807.139044511962 -0.000331665217 -807.139045009352 -0.000000497389 -807.139044974046 0.000000035305 -807.139045051293 -0.000000077247 -807.139045055865 -0.000000004572 -807.139045056491 -0.000000000626 -807.139045056568 -0.000000000076 -807.139045056588 -0.000000000020 -807.139045057 16 8.041235860072e+02 -4.655227063032e+03 1.659798052522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38191313e-02 3.55918051e-01 7.99668872e-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 8 8 8 8 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 -0.013145246 -0.010007202 -0.011849547 0.017940065 0.008934354 0.010569433 0.004803585 -0.022830849 -0.007019601 -0.005445509 0.012617153 -0.022058829 -0.000753282 0.001505475 0.002957691 -0.009646270 -0.006555904 -0.001464816 0.005752095 0.012712137 0.001493046 -0.004327216 -0.002207484 0.008463444 0.009456170 -0.006758891 -0.009088481 0.004426730 0.011919631 0.008049192 -0.007645273 -0.008647656 0.010848552 -0.007275321 -0.001866772 -0.001573580 0.009129948 -0.008632082 0.001742321 0.008192021 -0.006727210 0.008970417 0.003138376 0.013660291 0.001480417 -0.006231961 -0.003233629 -0.002243222 0.001480037 0.004291920 0.005018422 0.001494373 -0.000687609 -0.005970675 0.000445041 0.003719415 0.001251195 -0.004296565 -0.003915734 0.001666303 0.000636032 0.000670951 -0.004988452 0.004798457 0.004321386 -0.014773428 -0.001774734 -0.007265172 -0.013877892 -0.006154539 -0.000548620 0.002715854 -0.000204718 0.001664392 -0.005663633 0.000456337 -0.000566642 0.000406714 -0.004835225 -0.005992150 0.001288856 0.002661364 0.004494017 0.004553595 0.003328195 0.005060215 0.005493626 0.004123502 0.001410882 0.006950345 0.003405543 0.000951464 0.005977053 -0.003398128 0.007813234 -0.000493867 0.002703333 0.008486026 -0.004397263 0.001132869 0.006244611 0.005639638 -0.006674525 -0.001342945 -0.000255671 -0.004706163 -0.002924899 0.006538509 -0.002989398 -0.009766105 0.003644336 0.022830849 0.007053486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.152250943955 -807.152278436403 -0.000027492448 -807.152277772690 0.000000663713 -807.152278763267 -0.000000990577 -807.152278768782 -0.000000005515 -807.152278771919 -0.000000003138 -807.152278772131 -0.000000000211 -807.152278772143 -0.000000000012 -807.152278772183 -0.000000000040 -807.152278772 9 8.032731858015e+02 -4.628662749838e+03 1.647023457826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -18.766067 -18.765865 -18.764175 -18.761288 -9.995846 -9.984977 -9.949995 -9.949882 -9.932327 -9.930009 -9.906082 -9.903659 -9.902864 -9.900392 -9.895181 -9.893425 -9.871347 -0.978347 -0.964498 -0.903734 -0.891543 -0.799249 -0.706235 -0.682421 -0.663061 -0.652909 -0.617162 -0.604762 -0.586007 -0.565024 -0.543307 -0.506261 -0.488920 -0.471578 -0.463867 -0.452512 -0.445328 -0.427338 -0.420629 -0.408152 -0.394217 -0.389871 -0.386979 -0.375357 -0.371245 -0.360998 -0.354400 -0.352742 -0.350585 -0.337154 -0.328870 -0.318499 -0.310904 -0.297991 -0.294308 -0.290471 -0.283918 -0.269649 -0.261707 -0.241728 -0.219925 -0.218746 -0.209457 -0.202331 -0.200069 -0.022419 0.033844 0.053720 0.057468 0.066303 0.083639 0.088748 0.103859 0.105679 0.110213 0.111655 0.119793 0.126099 0.128791 0.131367 0.142609 0.149770 0.153381 0.154764 0.160149 0.162746 0.169255 0.172834 0.178169 0.181698 0.184202 0.188171 0.195538 0.200396 0.206833 0.207491 0.212802 0.220540 0.242759 0.244214 0.245606 0.246032 0.253300 0.260761 0.270314 0.279749 0.284715 0.295300 0.298736 0.303979 0.310854 0.317772 0.322381 0.329591 0.338961 0.343168 0.349682 0.352325 0.369452 0.377145 0.383245 0.390323 0.399850 0.412509 0.413039 0.443381 0.448183 0.461686 0.478614 0.487311 0.500644 0.506909 0.524079 0.528660 0.542463 0.554003 0.568937 0.580747 0.602091 0.623549 0.641968 0.654605 0.673603 0.698742 0.734807 0.742612 0.787957 0.807811 0.837601 0.864646 0.876183 0.889267 0.906254 0.919379 0.928392 0.930797 0.938828 0.947825 0.961427 0.991893 1.008449 1.017611 1.035338 1.039058 1.059803 1.069302 1.079875 1.085748 1.092877 1.101308 1.124312 1.136216 1.143435 1.151204 1.163119 1.171567 1.195569 1.197456 1.221066 1.229443 1.252002 1.272791 1.282924 1.335474 1.342208 1.347620 1.448694 1.456297 1.629312 1.765620 1.779247 1.792267 1.835210 22.413297 22.482172 22.515994 22.538963 22.545382 22.575904 22.589586 22.610538 22.635637 22.672136 22.701371 22.710013 22.736588 41.546599 41.558761 41.582276 41.625251 29.117275 29.117278 29.116886 29.116516 15.960716 15.959359 15.959329 15.958312 15.958250 15.958201 15.956372 15.956692 15.959107 15.956627 15.955435 15.955973 15.956336 2.265112 2.339485 2.670742 2.777970 1.406345 1.549539 1.473083 1.520612 1.637982 1.639610 1.468547 1.684444 1.654247 1.664706 1.366608 1.655561 1.124805 1.296817 1.303071 1.509434 1.193896 1.216528 1.665282 1.313956 1.203092 1.243228 1.197316 1.245415 1.339741 1.274049 1.287229 1.460817 1.309994 1.269695 1.280802 1.337317 1.911448 1.722470 1.719523 1.642807 2.022754 1.394638 2.087021 1.936645 2.189620 2.305720 2.231025 1.707180 1.400972 1.918502 1.769989 2.061832 1.977332 1.323144 1.261030 1.214877 1.259920 1.445538 1.379733 1.334403 1.406595 1.325845 1.449852 1.398133 1.472465 1.252324 1.372771 1.709093 1.340884 1.784338 1.694386 1.698823 1.486251 1.391345 1.569022 1.562943 1.351036 1.534433 1.467509 1.683246 1.583315 1.302409 1.266474 1.603027 1.764612 1.617724 1.525216 1.505929 1.702686 1.535956 1.407367 1.648525 1.826839 1.701436 1.795020 1.903730 1.685494 2.110026 1.725454 1.776076 2.070262 1.818186 2.115939 1.605779 2.058875 2.064425 2.003399 2.506481 1.950156 2.143943 2.128289 1.955112 1.947988 2.083268 1.948892 1.971481 1.903110 1.783953 2.024265 1.839278 1.964072 2.030668 2.026914 1.872815 2.091823 3.215217 2.441124 2.331803 2.534999 2.384152 2.646846 2.764855 2.712844 2.915948 2.885589 2.918856 2.730969 2.928687 2.830275 2.883083 2.903979 2.921325 2.938184 2.846111 2.871156 2.838881 2.893656 2.713634 2.843792 2.837704 2.804497 2.777929 2.736057 2.727598 2.830993 2.806883 2.726029 2.802384 2.767375 2.835893 2.896150 3.100794 2.887861 2.960516 2.891875 2.936899 2.932473 2.969434 2.950589 3.091522 3.151613 3.209399 5.109429 5.251160 5.294490 5.593641 57.406153 57.402443 57.403486 57.396265 57.394074 57.381257 57.412121 57.406742 57.399471 57.388734 57.407926 57.389906 57.374905 105.847581 105.840563 105.846038 105.835807 8.032731858015D+02 PT2503.500S 2017-11-10T09:00:52.000+01:00 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 O O O O 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 -0.251132 -0.275169 -0.265534 -0.263553 -0.157156 -0.313351 -0.317833 -0.077138 0.238987 -0.255888 -0.234650 -0.089746 -0.776324 -0.332510 -0.333576 -0.544872 -0.539113 0.273403 0.281786 0.267693 0.237740 0.262153 0.252358 0.262777 0.224836 0.263486 0.208745 0.230022 0.217772 0.218423 0.229596 0.227797 0.222873 0.228637 0.238116 0.226095 0.214249 0.00000 -9.98498 -9.95000 -9.94988 -9.93233 -9.93001 -9.90608 -9.90366 -9.90286 -9.90039 -9.89518 -9.89343 -9.87135 -0.97835 -0.96450 -0.90373 -0.89154 -0.79925 -0.70624 -0.68242 -0.66306 -0.65291 -0.61716 -0.60476 -0.58601 -0.56502 -0.54331 -0.50626 -0.48892 -0.47158 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0.93080 0.93883 0.94782 0.96143 0.99189 1.00845 1.01761 1.03534 1.03906 1.05980 1.06930 1.07988 1.08575 1.09288 1.10131 1.12431 1.13622 1.14343 1.15120 1.16312 1.17157 1.19557 1.19746 1.22107 1.22944 1.25200 1.27279 1.28292 1.33547 1.34221 1.34762 1.44869 1.45630 1.62931 1.76562 1.77925 1.79227 1.83521 22.41330 22.48217 22.51599 22.53896 22.54538 22.57590 22.58959 22.61054 22.63564 22.67214 22.70137 22.71001 22.73659 41.54660 41.55876 41.58228 41.62525 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 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 -18.76607 -18.76587 -18.76418 -18.76129 -9.99585 -9.98498 -9.95000 -9.94988 -9.93233 -9.93001 -9.90608 -9.90366 -9.90286 -9.90039 -9.89518 -9.89343 -9.87135 -0.97835 -0.96450 -0.90373 -0.89154 -0.79925 -0.70624 -0.68242 -0.66306 -0.65291 -0.61716 -0.60476 -0.58601 -0.56502 -0.54331 -0.50626 -0.48892 -0.47158 -0.46387 -0.45251 -0.44533 -0.42734 -0.42063 -0.40815 -0.39422 -0.38987 -0.38698 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37 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 1.13237 0.85932 0.94215 0.92080 1.09308 1.00673 1.31946 0.32346 0.19791 0.46083 1.13237 0.85934 0.94026 0.92459 1.17710 1.25985 0.97968 0.37107 0.43899 0.20298 1.13244 0.85928 0.94927 0.92052 1.13473 1.12103 1.14121 0.32143 0.37235 0.31105 1.13244 0.85928 0.94946 0.92151 1.23156 1.05780 1.10682 0.40195 0.28237 0.32307 1.17435 0.81396 0.72364 0.59081 0.85150 0.85400 0.90475 -0.00540 0.07451 0.16471 1.17433 0.81396 0.72046 0.65658 0.83731 0.92370 0.85688 0.04966 0.25851 0.02253 1.17434 0.81401 0.72381 0.63854 0.88619 0.87278 0.85897 0.15729 0.13426 0.05434 1.17439 0.81405 0.72120 0.57606 0.83064 0.85146 0.90575 0.03692 0.01621 0.15008 1.17469 0.81369 0.75531 0.47836 0.79554 0.88869 0.72946 0.04386 0.03722 0.03201 1.17444 0.81409 0.75003 0.52399 0.80685 0.88269 0.89386 0.20700 0.06807 0.11910 1.17446 0.81407 0.75420 0.52220 0.79400 0.89378 0.88664 0.18726 0.10438 0.08978 1.17463 0.81379 0.76188 0.58189 0.82607 0.71109 0.92505 0.05260 0.06265 0.19067 1.17422 0.81428 0.72180 0.72430 0.92174 0.88010 0.91348 0.20584 0.17837 0.22290 1.17443 0.81418 0.74818 0.60393 0.93157 0.77929 0.87162 0.20330 0.07322 0.12994 1.17443 0.81418 0.74798 0.60657 0.89283 0.91143 0.77861 0.17577 0.12720 0.09880 1.17435 0.81428 0.74574 0.68475 0.96361 0.70454 0.96574 0.21750 0.07013 0.19811 1.17435 0.81429 0.74507 0.68265 0.84402 0.90622 0.88315 0.14436 0.16898 0.16942 0.51639 0.20765 0.51696 0.20595 0.51740 0.22119 0.51851 0.24034 0.51364 0.23534 0.51465 0.24440 0.51924 0.22343 0.51244 0.26572 0.50807 0.23994 0.51133 0.28318 0.51599 0.25371 0.51610 0.27209 0.51608 0.27125 0.51602 0.25378 0.51430 0.25765 0.51372 0.26577 0.51081 0.26193 0.50976 0.25132 0.51439 0.25922 0.51432 0.27627 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 O O O O 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 -0.256124 -0.286233 -0.263314 -0.266255 -0.146829 -0.313919 -0.314522 -0.076756 0.251155 -0.240110 -0.220772 -0.100313 -0.757016 -0.329649 -0.327803 -0.538769 -0.532494 0.275954 0.277087 0.261415 0.241157 0.251025 0.240956 0.257328 0.221831 0.251993 0.205489 0.230292 0.211811 0.212670 0.230192 0.228051 0.220502 0.227254 0.238918 0.226390 0.209408 0.00000 -1.64779835e-01 3.60983301e-01 8.58958236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4188 0.9175 2.1833 2.4050 -99.5426 -98.0578 -97.8605 3.9505 2.5846 1.5922 -1.0556 0.4292 0.6264 3.9505 2.5846 1.5922 16.1625 17.6553 11.2616 -22.8006 34.0077 44.0618 -6.1447 -4.1471 2.3711 11.1451 -2955.3515 -1116.2962 -829.6261 100.5647 46.9603 53.6871 -22.5364 -18.5253 -16.3453 -664.7715 -649.0888 -335.6776 9.1997 20.7690 21.8838 0 -807.1522788 4.779E-9 5.76E-5 -0.784814,0.3190971,0.4657169,2.9370988,1.9216213,1.1837827 C01 [X(C13H20O4)] -0.1647798 0.3609833 0.8589582 @ 0.000108636 -0.000046678 0.000008541 -0.000018489 -0.000008163 0.000007936 -0.000054068 -0.000151211 -0.000036566 0.000022333 -0.000000618 -0.000086723 -0.000044711 -0.000007964 0.000087579 -0.000035661 -0.000043096 -0.000016475 0.000212740 0.000006245 0.000033915 0.000009027 -0.000031027 -0.000021211 -0.000243209 0.000084710 -0.000018029 0.000138377 -0.000081657 0.000008684 -0.000218764 0.000132571 0.000026963 0.000005171 0.000142576 -0.000010137 0.000062079 0.000046868 0.000010559 -0.000034905 0.000048364 0.000019064 0.000028214 0.000011931 0.000068040 -0.000068372 -0.000057237 -0.000009916 0.000071025 0.000072864 0.000003189 -0.000006257 -0.000029241 0.000028327 0.000001748 0.000007482 -0.000000395 -0.000024023 -0.000038564 -0.000022772 0.000034887 0.000040964 -0.000042178 0.000058663 0.000014893 -0.000029116 -0.000006536 -0.000048680 -0.000024085 0.000012236 -0.000058546 -0.000012319 0.000016248 0.000023461 -0.000033220 0.000060661 -0.000007901 0.000008729 -0.000013208 -0.000004109 0.000010520 0.000017726 0.000025156 -0.000011066 -0.000013146 0.000003806 0.000028570 -0.000027861 -0.000004034 0.000024214 -0.000000457 0.000022992 0.000026175 -0.000012500 0.000014866 -0.000012726 0.000030865 0.000023869 -0.000019325 0.000021849 0.000015297 0.000023598 -0.000041371 -0.000028524 -0.000019724 -0.000021233 -0.000027883 0.000018790 -0.000027712 -0.000063782 -0.000017412 220.1366999999999 AuxInfo=1/0/N:13,16,17,11,10,14,15,8,7,6,5,12,9,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/CRV:4.3,5.3/rA:37OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s1s2s6s7;s6;s7s10;s3s4s5;s8;s3;s4s14;s1;s2;s5;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000208302 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:13,16,17,11,10,14,15,8,7,6,5,12,9,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/CRV:4.3,5.3/rA:37OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s1s2s6s7;s6;s7s10;s3s4s5;s8;s3;s4s14;s1;s2;s5;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9507.inp" -scrdir="/scratch/" chk=000208302-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208302 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 16 16 16 16 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 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 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 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 (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| 0.000658 0.000114 0.131878 0.028492 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.772921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.2138351838 210 488 210 65 65 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 37 37 37 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 0 220.1366999999999 AuxInfo=1/0/N:13,16,17,11,10,14,15,8,7,6,5,12,9,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/CRV:4.3,5.3/rA:37OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s1s2s6s7;s6;s7s10;s3s4s5;s8;s3;s4s14;s1;s2;s5;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379349 0.000000 6.272144 5.026926 0.000000 5.549206 4.800236 2.334906 0.000000 3.784903 2.729822 2.499129 2.490219 0.000000 2.590996 2.459032 3.898416 2.970202 1.581992 0.000000 2.465065 2.579031 4.609331 4.722580 2.471283 2.291344 0.000000 3.738235 2.821419 3.228763 3.944221 1.590442 2.488493 1.583930 0.000000 1.446997 1.461328 4.893037 4.439485 2.402650 1.570859 1.568350 2.416154 0.000000 2.925223 3.683420 4.396326 3.495476 2.509501 1.527589 2.341169 2.916893 2.372891 0.000000 2.852842 3.727974 4.790910 4.501098 2.905509 2.333756 1.528622 2.511903 2.366352 1.365426 0.000000 5.079159 4.239276 1.473980 1.474496 1.535320 2.586980 3.672806 2.659137 3.806484 2.993564 3.608600 0.000000 5.025278 4.353285 3.169280 4.451276 2.675896 3.703529 2.613058 1.541158 3.833140 3.641888 3.028063 2.986362 0.000000 6.811977 5.273668 1.481123 2.415666 3.148905 4.419123 5.533287 4.195849 5.446361 5.248664 5.845932 2.363702 4.473374 0.000000 6.367677 5.117398 2.417643 1.480682 3.135374 3.897716 5.587916 4.578628 5.168883 4.768482 5.683526 2.361684 5.147806 1.562078 0.000000 1.469482 2.978984 6.894708 5.734310 4.462985 3.061618 3.787425 4.845264 2.446784 3.579458 3.965796 5.635464 6.209565 7.191745 6.463313 0.000000 2.875540 1.471240 6.141308 6.211594 3.975366 3.807386 3.143103 3.564883 2.457698 4.806949 4.507480 5.506178 4.950806 6.435128 6.466874 3.621856 0.000000 4.127763 2.458412 2.677793 2.762186 1.105119 2.188243 3.158609 2.205496 2.740273 3.458217 3.878699 2.153715 3.389995 2.829110 2.871164 4.632245 3.695101 0.000000 3.014747 2.832706 4.268218 2.803755 2.255037 1.098116 3.345846 3.474567 2.292443 2.251644 3.317045 2.974202 4.696549 4.464478 3.596489 2.942344 4.263837 2.498421 0.000000 2.788020 3.034880 5.471045 5.796993 3.468725 3.344905 1.100148 2.271756 2.284724 3.316721 2.243887 4.679093 3.014074 6.424246 6.603470 4.239205 3.071729 4.029838 4.357136 0.000000 4.058375 2.585393 3.622795 4.578349 2.189683 3.164098 2.192732 1.106620 2.746382 3.885797 3.462951 3.369360 2.159246 4.352718 4.908529 5.143149 3.022665 2.267643 4.019928 2.529316 0.000000 3.741902 4.660038 4.771365 3.510665 3.284422 2.329466 3.411349 3.887376 3.385036 1.092319 2.210470 3.334951 4.407362 5.586836 4.919006 4.120904 5.839569 4.218613 2.675105 4.345438 4.895562 0.000000 3.623633 4.730651 5.480750 5.318104 3.882575 3.403938 2.330209 3.288566 3.375009 2.206948 1.092440 4.383667 3.376665 6.665584 6.571932 4.762488 5.347084 4.894287 4.345679 2.663234 4.228997 2.698901 0.000000 5.284708 4.872632 2.083018 2.079465 2.218990 2.937889 3.715562 2.914577 4.145398 2.750583 3.265546 1.100318 2.832089 3.248253 3.247387 5.942109 6.078885 3.100938 3.466185 4.684618 3.836710 2.899043 3.819588 0.000000 5.165862 4.925966 3.380331 4.338499 2.989198 3.743907 2.860541 2.206081 4.114476 3.259824 2.676511 2.958323 1.104712 4.798167 5.286144 6.307903 5.651541 3.921244 4.724214 3.363034 3.096425 3.823107 2.798239 2.404864 0.000000 5.889348 4.881084 2.539504 4.329419 2.932481 4.264804 3.569714 2.191532 4.583827 4.386802 4.002218 2.882447 1.103627 3.838478 4.788538 6.973728 5.532019 3.437965 5.129981 4.018795 2.530390 5.060438 4.396426 2.869135 1.784593 0.000000 5.344049 4.764832 4.188146 5.547555 3.612557 4.503511 2.891746 2.185447 4.295517 4.374291 3.469991 4.086236 1.106562 5.452018 6.206007 6.661672 5.050143 4.232841 5.549473 2.873338 2.471724 5.192095 3.606303 3.907404 1.784156 1.792297 0.000000 7.892916 6.363138 2.082954 3.158825 4.187645 5.463512 6.521498 5.129409 6.525149 6.178767 6.764787 3.211796 5.173346 1.101844 2.239918 8.272552 7.489051 3.921236 5.494278 7.389517 5.279877 6.423746 7.510142 3.902711 5.439910 4.386253 6.117337 0.000000 6.718500 4.873597 2.136362 3.185114 3.239864 4.568115 5.502244 4.127677 5.329336 5.611973 6.092031 2.964465 4.584775 1.106723 2.221749 7.113743 5.893318 2.592753 4.632675 6.295012 4.000741 6.117033 6.974770 3.956127 5.136789 3.955050 5.446546 1.804048 0.000000 6.003256 4.598470 3.174183 2.136544 3.204446 3.761447 5.569477 4.691313 4.874696 4.901551 5.837663 2.950130 5.544964 2.221467 1.106945 5.941488 5.932011 2.647612 3.273881 6.555129 4.868534 5.157532 6.822661 3.943726 5.806934 5.291159 6.547081 3.010875 2.375394 0.000000 7.294418 6.160119 3.173300 2.082875 4.175782 4.809543 6.598571 5.621006 6.165800 5.546761 6.553195 3.217602 6.079480 2.240219 1.101784 7.276563 7.530023 3.968617 4.393706 7.636261 5.993643 5.516622 7.389307 3.912539 6.113388 5.664466 7.156324 2.435209 3.002438 1.804722 0.000000 2.061745 3.831846 7.961972 6.811003 5.508071 4.109241 4.522209 5.739229 3.342108 4.433307 4.660580 6.694703 7.059615 8.288036 7.559735 1.101288 4.149538 5.690992 4.025516 4.773459 6.000476 4.910191 5.301498 6.940000 7.136944 7.890239 7.404723 9.370798 8.189336 7.021870 8.357098 0.000000 2.129221 3.599124 6.707349 5.247268 4.421514 2.876088 4.081511 5.046136 2.837881 3.183981 3.885007 5.346698 6.311597 7.001412 6.101383 1.107594 4.509688 4.711245 2.547478 4.720516 5.528593 3.456520 4.656028 5.567075 6.248754 7.040657 6.892380 8.040635 7.082151 5.662002 6.804629 1.802905 0.000000 2.135451 2.622592 6.802994 5.670834 4.440010 3.238700 4.180095 4.967916 2.655707 4.154855 4.623380 5.666764 6.443307 6.891033 6.155343 1.106753 3.287891 4.339977 2.924217 4.662205 5.081435 4.750340 5.535941 6.165439 6.687085 7.085016 6.936010 7.975433 6.688447 5.476089 6.973664 1.808981 1.811036 0.000000 2.483183 2.130871 6.990444 6.849703 4.669759 4.165884 3.410411 4.237595 2.665132 4.964047 4.602614 6.198060 5.587442 7.349073 7.246792 3.180974 1.105002 4.542423 4.589175 3.185405 3.877666 5.950512 5.343201 6.661493 6.160891 6.304190 5.620380 8.423811 6.883439 6.701989 8.283681 3.442561 4.201355 3.011508 0.000000 3.782115 2.062779 6.539711 6.637463 4.564129 4.521493 4.157415 4.331611 3.356907 5.693407 5.521786 6.048647 5.715491 6.609874 6.660865 4.236921 1.101192 4.031367 4.797699 4.132820 3.630303 6.693656 6.404255 6.755391 6.498172 6.146421 5.841517 7.632874 5.923644 5.997787 7.698002 4.735007 5.133783 3.641496 1.810858 0.000000 3.429243 2.137036 5.998176 6.446896 4.035318 4.165041 2.937240 3.213636 2.838257 4.989193 4.434450 5.516524 4.387145 6.457585 6.728234 4.456530 1.108451 3.862475 4.829091 2.608214 2.516084 6.072272 5.153514 6.006826 5.186354 4.971361 4.290108 7.459307 5.905576 6.334602 7.822724 4.974872 5.285727 4.280802 1.806299 1.803976 0.000000 C13H20O4 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 0 220.1366999999999 AuxInfo=1/0/N:13,16,17,11,10,14,15,8,7,6,5,12,9,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/CRV:4.3,5.3/rA:37OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s1s2s6s7;s6;s7s10;s3s4s5;s8;s3;s4s14;s1;s2;s5;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7704798 0.3385883 0.3215554 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= 10153 NPrTT= 51138 LenC2= 9503 LenP2D= 31439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.07D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -806.892357221092 -806.969320296681 -0.076963075589 -807.142623019602 -0.173302722921 -807.146002840280 -0.003379820678 -807.151820279095 -0.005817438815 -807.152119965100 -0.000299686005 -807.152159856453 -0.000039891353 -807.152165589558 -0.000005733105 -807.152197384243 -0.000031794685 -807.152197786294 -0.000000402051 -807.152197767590 0.000000018704 -807.152197867410 -0.000000099820 -807.152197869604 -0.000000002194 -807.152197869875 -0.000000000271 -807.152197869929 -0.000000000054 -807.152197869909 0.000000000020 -807.152197870 16 8.032734281089e+02 -4.628662868639e+03 1.647023407476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 402653184 MDV= 157066299 LenX= 157066299 LenY= 157021758 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140754. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 1.56D+02 4.59D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 4.19D+01 1.30D+00. 111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 9.43D-02 2.81D-02. 111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 2.42D-05 3.75D-04. 64 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 1.76D-09 3.73D-06. 3 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 1.35D-13 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 511 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.540 2.530 140.430 -3.847 0.568 133.838 221.261 18.297 247.307 -7.215 4.042 230.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2961.700S 2017-11-10T09:14:16.000+01:00 -18.76605 -18.76588 -18.76419 -18.76130 -9.99584 -9.98498 -9.94999 -9.94988 -9.93234 -9.93001 -9.90608 -9.90366 -9.90285 -9.90037 -9.89517 -9.89342 -9.87135 -0.97835 -0.96451 -0.90375 -0.89155 -0.79924 -0.70623 -0.68242 -0.66306 -0.65291 -0.61717 -0.60476 -0.58601 -0.56502 -0.54331 -0.50626 -0.48892 -0.47157 -0.46387 -0.45251 -0.44533 -0.42734 -0.42063 -0.40815 -0.39422 -0.38988 -0.38697 -0.37536 -0.37125 -0.36100 -0.35440 -0.35274 -0.35059 -0.33715 -0.32887 -0.31850 -0.31090 -0.29800 -0.29431 -0.29047 -0.28392 -0.26965 -0.26171 -0.24173 -0.21993 -0.21875 -0.20946 -0.20234 -0.20007 -0.02241 0.03383 0.05370 0.05745 0.06630 0.08364 0.08874 0.10385 0.10568 0.11021 0.11166 0.11979 0.12610 0.12878 0.13136 0.14260 0.14976 0.15337 0.15475 0.16013 0.16276 0.16923 0.17283 0.17816 0.18169 0.18420 0.18816 0.19553 0.20039 0.20683 0.20749 0.21279 0.22054 0.24276 0.24420 0.24560 0.24602 0.25328 0.26075 0.27031 0.27973 0.28472 0.29531 0.29873 0.30396 0.31085 0.31774 0.32236 0.32958 0.33896 0.34321 0.34968 0.35232 0.36946 0.37712 0.38323 0.39031 0.39984 0.41250 0.41304 0.44337 0.44818 0.46167 0.47862 0.48729 0.50064 0.50690 0.52409 0.52870 0.54247 0.55398 0.56892 0.58074 0.60212 0.62356 0.64194 0.65462 0.67359 0.69875 0.73480 0.74260 0.78798 0.80781 0.83759 0.86464 0.87617 0.88927 0.90625 0.91938 0.92839 0.93079 0.93882 0.94783 0.96144 0.99189 1.00845 1.01760 1.03534 1.03906 1.05980 1.06932 1.07987 1.08576 1.09287 1.10131 1.12432 1.13622 1.14344 1.15120 1.16314 1.17157 1.19557 1.19746 1.22105 1.22943 1.25202 1.27279 1.28295 1.33551 1.34221 1.34762 1.44870 1.45630 1.62931 1.76564 1.77926 1.79227 1.83521 22.41330 22.48218 22.51600 22.53895 22.54537 22.57591 22.58958 22.61054 22.63565 22.67214 22.70138 22.71003 22.73660 41.54659 41.55877 41.58226 41.62524 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 O O O O 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 -0.256145 -0.286126 -0.263356 -0.266362 -0.146754 -0.313826 -0.314984 -0.076481 0.251138 -0.240167 -0.220699 -0.100041 -0.757169 -0.329754 -0.327760 -0.538621 -0.532796 0.275902 0.277069 0.261530 0.241035 0.251091 0.240901 0.257311 0.221855 0.252024 0.205544 0.230309 0.211815 0.212655 0.230199 0.228010 0.220467 0.227256 0.238973 0.226481 0.209477 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 O O O O C C C C C C C C C C C C C -0.256145 -0.286126 -0.263356 -0.266362 0.129148 -0.036757 -0.053453 0.164554 0.251138 0.010924 0.020202 0.157269 -0.077746 0.112370 0.115094 0.137112 0.142135 0.00000 1.95547251e-01 -4.87330368e-01 7.87066813e-01 1.51540402e+02 2.52968216e+00 1.40429547e+02 -3.84673393e+00 5.67726252e-01 1.33838014e+02 -25.9580 -16.0185 -14.6406 -0.0003 0.0001 0.0004 2.7562 54.3172 64.6098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.9962 54.2864 64.5179 90.0116 108.0437 114.2220 130.1064 135.1754 157.3557 166.2800 197.1429 213.9020 243.9675 271.6083 274.1006 302.8307 344.9550 363.5385 397.6907 419.6888 485.8012 496.7347 533.4172 573.4703 629.5009 681.1824 687.3822 702.5140 736.8692 779.3094 826.6532 830.0047 841.6288 848.1110 865.0881 894.6260 918.1020 931.5591 940.3196 944.0475 951.7631 962.3932 966.6588 985.6311 1004.4900 1011.1269 1036.0176 1065.0879 1068.3705 1084.5348 1104.7320 1109.2806 1114.0578 1119.3561 1124.2252 1142.8841 1155.5325 1164.7988 1169.4770 1175.9218 1185.2059 1195.3585 1216.2766 1258.7654 1266.1088 1269.8026 1273.0141 1298.4801 1307.7332 1318.0420 1319.7070 1327.1309 1359.0740 1389.6308 1417.4716 1427.7182 1458.4519 1462.4350 1475.4284 1476.6477 1482.9301 1485.0376 1489.8246 1495.3676 1584.8162 2958.9758 2960.4597 2979.1239 2985.3103 2999.7347 3001.0740 3029.0243 3049.4555 3055.7064 3067.1690 3068.9905 3086.6763 3088.7958 3090.1141 3095.7403 3106.8577 3110.9565 3111.2505 3161.7929 3194.4305 1.8039 4.1727 3.7487 3.0587 3.0290 3.0874 1.4037 2.4969 1.9208 1.6226 2.6161 3.3916 1.0481 3.7446 3.1900 4.6477 4.4513 5.0267 4.0710 4.3667 3.2539 4.5055 3.0410 3.4097 4.7900 4.3131 4.3961 5.2896 2.0547 3.0475 1.5983 2.5637 3.2741 4.9803 2.4094 4.2572 3.2912 1.4470 3.0712 2.9859 2.6282 7.2044 3.0425 2.2500 4.0842 4.8258 2.4103 3.0947 2.1354 1.1778 2.1901 1.5684 1.4239 1.3592 1.8380 1.9943 1.4114 1.1871 1.8231 1.7476 1.1321 1.6780 1.4712 1.4359 1.5313 1.3120 1.2452 1.4947 1.2404 1.4337 1.3332 1.6165 1.3801 1.2108 1.1267 1.1437 1.0563 1.0576 1.0445 1.0500 1.0864 1.0512 1.0500 1.0840 5.8654 1.0322 1.0338 1.0367 1.0641 1.0756 1.0731 1.0839 1.1028 1.0988 1.0983 1.1005 1.0896 1.0966 1.0991 1.0964 1.0986 1.1003 1.0939 1.0878 1.1092 0.0007 0.0072 0.0092 0.0146 0.0208 0.0237 0.0140 0.0269 0.0280 0.0264 0.0599 0.0914 0.0368 0.1628 0.1412 0.2511 0.3121 0.3914 0.3793 0.4532 0.4525 0.6550 0.5098 0.6607 1.1183 1.1792 1.2238 1.5381 0.6573 1.0905 0.6435 1.0406 1.3664 2.1106 1.0624 2.0075 1.6345 0.7398 1.6000 1.5679 1.4027 3.9315 1.6750 1.2878 2.4280 2.9069 1.5243 2.0684 1.4361 0.8162 1.5748 1.1371 1.0412 1.0034 1.3687 1.5348 1.1104 0.9490 1.4691 1.4238 0.9370 1.4127 1.2823 1.3405 1.4463 1.2464 1.1889 1.4848 1.2498 1.4674 1.3681 1.6775 1.5020 1.3775 1.3338 1.3736 1.3238 1.3327 1.3397 1.3490 1.4076 1.3658 1.3731 1.4282 8.6798 5.3245 5.3384 5.4210 5.5877 5.7025 5.6945 5.8592 6.0420 6.0449 6.0877 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