Gaussian 09 GINC-KIMIK2024 CBGUSER 000267586 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,12,17,14,11,9,16,7,6,15,13,18,10,5,4,8,2,3,1/CRV:10.3,11.3,12.3,13.3,17.1,18.1/rA:41OO1O1CCCCCCC3CCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s9;s4;s10s11;s10;s2s8;s13;s14;s3s16s17;s15;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s14;s14;s16;s16;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29546.inp" -scrdir="/scratch/" chk=000267586.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267586 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 16 17 17 17 19 19 19 8 38 15 18 5 6 9 12 7 10 20 8 21 22 8 23 24 15 11 25 26 13 14 13 27 28 29 30 31 16 17 32 33 19 18 34 35 18 36 37 39 40 41 1.4304 0.9939 1.2127 1.211 1.5656 1.5552 1.5432 1.5311 1.5445 1.5056 1.1177 1.5372 1.1005 1.108 1.5435 1.0989 1.1105 1.5483 1.5311 1.112 1.105 1.3443 1.507 1.5041 1.1093 1.1109 1.0971 1.0943 1.0955 1.5016 1.5298 1.1085 1.1115 1.4927 1.514 1.1143 1.1142 1.5111 1.109 1.1109 1.1018 1.0972 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 8 5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 21 5 5 5 8 8 23 1 1 1 6 6 7 4 4 4 11 11 25 5 5 13 9 9 9 13 13 27 4 4 4 29 29 30 10 10 11 10 10 10 17 17 32 2 2 8 13 13 13 18 18 34 14 14 14 18 18 36 3 3 16 15 15 15 39 39 40 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 38 6 9 12 9 12 12 7 10 20 10 20 20 8 21 22 21 22 22 8 23 24 23 24 24 6 7 15 7 15 15 11 25 26 25 26 26 13 14 14 13 27 28 27 28 28 29 30 31 30 31 31 11 16 16 17 32 33 32 33 33 8 19 19 18 34 35 34 35 35 18 36 37 36 37 37 16 17 17 39 40 41 40 41 41 111.3823 104.2797 110.0265 111.1091 109.1844 110.8584 111.1593 105.1398 114.443 108.1825 111.7996 108.9873 108.1292 106.601 111.4616 111.5657 112.1888 109.4219 105.671 106.1869 112.1573 110.567 113.3175 108.4713 106.1367 106.0799 108.9616 108.252 107.9779 114.2604 111.0947 112.4383 108.6653 110.275 109.5302 109.9108 105.7943 123.4324 115.158 121.3963 112.6864 109.0247 110.0381 110.451 108.8349 105.5627 110.9785 112.2663 111.4307 107.1802 107.2629 107.4691 122.9469 122.7187 114.3026 112.0534 110.9989 108.8935 109.0994 109.911 105.6872 118.217 123.2384 118.5352 115.7328 109.6299 110.2399 108.5591 107.7583 104.2845 111.4138 110.8202 110.3046 110.0004 108.4996 105.6173 120.9384 121.8922 117.1499 110.6248 113.468 111.0221 107.5349 105.7837 108.0483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 4 4 4 10 10 10 20 20 20 4 4 7 7 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 6 6 7 7 4 4 4 25 25 25 26 26 26 5 5 14 14 5 5 5 13 13 13 9 9 27 27 28 28 10 10 10 11 11 11 10 10 10 32 32 32 33 33 33 2 2 2 8 8 8 13 13 34 34 35 35 14 14 36 36 37 37 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 18 18 18 6 7 15 7 10 20 7 10 20 7 10 20 8 21 22 8 21 22 8 21 22 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 8 23 24 8 23 24 8 23 24 13 14 13 14 13 14 1 7 15 1 7 15 1 7 15 1 6 15 1 6 15 1 6 15 2 19 2 19 2 19 13 27 28 13 27 28 13 27 28 11 16 11 16 17 32 33 17 32 33 10 16 10 16 10 16 18 34 35 18 34 35 18 36 37 18 36 37 18 36 37 39 40 41 39 40 41 3 17 3 17 3 17 3 16 3 16 3 16 143.0016 -100.9783 19.9543 -31.8145 -154.878 84.5217 85.1655 -37.898 -158.4983 -151.2931 85.6434 -34.9568 25.2806 -97.4475 144.6827 -92.2813 144.9907 27.1208 144.9286 22.2006 -95.6693 56.2849 -65.1321 179.3329 170.1626 48.7455 -66.7895 -67.2273 171.3557 55.8207 -59.8763 60.0465 -179.344 -175.3463 -55.4236 65.186 63.0152 -177.0621 -56.4525 26.3322 150.6122 -91.1379 151.0754 -84.6446 33.6053 -89.4506 34.8294 153.0793 10.9486 -167.7376 -108.4431 72.8707 131.5784 -47.1079 107.3683 -9.315 -133.4595 -130.3607 112.9559 -11.1886 -13.4164 -130.0998 105.7557 -125.473 -10.6768 115.3511 110.9701 -134.2337 -8.2059 -6.6152 108.181 -125.7912 -11.1009 169.9751 -129.0401 52.036 108.4992 -70.4247 -46.4859 -169.492 75.1774 74.436 -48.5701 -163.9006 -169.7378 67.2561 -48.0745 -0.4895 -178.3188 178.1174 0.2881 -151.0101 -28.7576 87.1858 30.2743 152.5268 -91.5298 18.3049 -163.6989 140.5109 -41.4929 -104.0378 73.9584 -9.3965 113.767 -131.9833 172.6021 -64.2344 50.0153 -50.1862 -173.0188 70.3785 -173.5148 63.6526 -52.9501 71.0334 -51.7992 -168.4019 81.2556 -157.7904 -35.8736 -99.878 21.076 142.9927 168.0533 -13.5226 44.3286 -137.2473 -68.056 110.3682 -138.7455 42.8465 -15.4444 166.1476 99.6355 -78.7725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11498 LenP2D= 37662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.64D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00135 0.00286 0.00395 0.00486 0.00637 0.00699 0.00859 0.01054 0.01135 0.01174 0.01773 0.02028 0.02171 0.02592 0.02785 0.02937 0.03292 0.03599 0.04196 0.04295 0.04372 0.04576 0.04675 0.04774 0.04914 0.05006 0.05179 0.05380 0.05459 0.05510 0.05531 0.05675 0.05967 0.06063 0.06606 0.06636 0.07016 0.07082 0.07134 0.07273 0.07421 0.07622 0.08204 0.08383 0.08819 0.09132 0.09361 0.09488 0.09602 0.09695 0.10402 0.10593 0.11054 0.12056 0.12472 0.13226 0.14076 0.15225 0.15992 0.16013 0.16019 0.16144 0.16280 0.16759 0.17984 0.19436 0.19840 0.21170 0.21846 0.23511 0.24290 0.24646 0.24976 0.25677 0.26300 0.26691 0.27182 0.27480 0.28486 0.28663 0.29117 0.29363 0.29919 0.30161 0.30756 0.31307 0.31566 0.31643 0.31874 0.32134 0.32183 0.32341 0.32450 0.32516 0.32523 0.32577 0.32642 0.32678 0.32762 0.32787 0.33104 0.33154 0.33433 0.33483 0.33693 0.33826 0.33946 0.34039 0.34101 0.34292 0.34602 0.41533 0.48582 0.51538 0.84327 0.99786 RFO step: Lambda=-8.59717543D-08. 1 2 3 0.00122817 0.00000278 0.00000000 0.00000269 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A83 A84 A85 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.76658 1.89447 2.39155 2.37997 2.95296 2.93816 2.93770 2.91921 2.95757 2.87717 2.10549 2.95621 2.09343 2.08555 2.97359 2.08875 2.08431 2.91337 2.91750 2.08803 2.09311 2.58060 2.88075 2.87613 2.09742 2.10061 2.08767 2.09221 2.09072 2.88113 2.93199 2.09371 2.09898 2.86872 2.88774 2.09436 2.10443 2.87544 2.08464 2.09676 2.09227 2.08233 2.08320 1.85450 1.78718 1.89761 1.95364 1.93456 1.94715 1.93819 1.83297 2.00067 1.87640 1.98165 1.88356 1.88314 1.85627 1.90152 1.97766 1.93373 1.90829 1.88685 1.86533 1.95899 1.93527 1.97381 1.85062 1.87751 1.92267 1.90963 1.88726 1.83040 1.96134 1.95214 1.95364 1.90331 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1.97757 1.93387 1.90832 1.88680 1.86524 1.95884 1.93544 1.97376 1.85065 1.87762 1.92260 1.90996 1.88720 1.83042 1.96146 1.95182 1.95377 1.90329 1.91010 1.91813 1.91635 1.85977 2.13220 2.02173 2.12906 1.98132 1.90963 1.92926 1.90514 1.89765 1.83500 1.94579 1.93719 1.93933 1.87485 1.88225 1.88155 2.14108 2.13740 2.00371 1.97288 1.91572 1.91286 1.90062 1.91167 1.84574 2.07418 2.11793 2.09103 2.01104 1.93418 1.91403 1.88734 1.87456 1.83343 1.93183 1.95545 1.89139 1.91038 1.88038 1.89237 2.12960 2.14586 2.00768 1.90153 1.96850 1.91440 1.88352 1.87033 1.92261 2.15144 -2.12806 0.00186 -0.63229 -2.81967 1.37039 1.41563 -0.77174 -2.86487 -2.71986 1.37595 -0.71718 0.64567 -1.43962 2.74264 -1.37558 2.82231 0.72138 2.73796 0.65267 -1.44826 1.02874 -1.09754 -3.12571 2.98023 0.85396 -1.17421 -1.12830 3.02861 1.00044 -1.03478 1.05462 -3.13501 -3.02576 -0.93636 1.15720 1.08977 -3.10402 -1.01046 0.39198 2.56522 -1.61746 2.59102 -1.51892 0.58158 -1.60570 0.56754 2.66805 0.27027 -2.85095 -1.83683 1.32514 2.35964 -0.76157 1.64744 -0.40609 -2.53019 -2.57170 1.65796 -0.46614 -0.49379 -2.54732 1.61176 -2.05653 0.00559 2.13599 2.06256 -2.15851 -0.02811 0.00911 2.07122 -2.08156 -0.02145 3.11057 -2.14728 0.98474 2.08253 -1.06863 -0.77039 -2.90315 1.36728 1.34735 -0.78541 -2.79817 -2.89555 1.25488 -0.75788 0.01418 -3.07701 3.13414 0.04296 -2.78687 -0.66129 1.35860 0.37506 2.50064 -1.76266 0.23939 -2.94904 2.37464 -0.81379 -1.91565 1.17910 0.01901 2.16890 -2.09803 -3.07585 -0.92595 1.09030 -0.83138 -2.96902 1.22702 -2.96542 1.18012 -0.90702 1.30700 -0.83064 -2.91778 1.41006 -2.78214 -0.63222 -1.72171 0.36928 2.51920 2.63850 -0.51377 0.46393 -2.68834 -1.50639 1.62453 -2.23709 0.91529 -0.07338 3.07900 1.98098 -1.14983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.009849 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.208872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 16 17 17 17 19 19 19 8 38 15 18 5 6 9 12 7 10 20 8 21 22 8 23 24 15 11 25 26 13 14 13 27 28 29 30 31 16 17 32 33 19 18 34 35 18 36 37 39 40 41 1.464 1.0025 1.2656 1.2594 1.5626 1.5548 1.5546 1.5448 1.5651 1.5225 1.1142 1.5644 1.1078 1.1036 1.5736 1.1053 1.103 1.5417 1.5439 1.1049 1.1076 1.3656 1.5244 1.522 1.1099 1.1116 1.1047 1.1072 1.1064 1.5246 1.5515 1.1079 1.1107 1.5181 1.5281 1.1083 1.1136 1.5216 1.1031 1.1096 1.1072 1.1019 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A83 A84 A85 8 5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 21 5 5 5 8 8 23 1 1 1 6 6 7 4 4 4 11 11 25 5 5 13 9 9 9 13 13 27 4 4 4 29 29 30 10 10 11 10 10 10 17 17 32 2 2 8 13 13 13 18 18 34 14 14 14 18 18 36 3 3 16 15 15 15 39 39 40 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 38 6 9 12 9 12 12 7 10 20 10 20 20 8 21 22 21 22 22 8 23 24 23 24 24 6 7 15 7 15 15 11 25 26 25 26 26 13 14 14 13 27 28 27 28 28 29 30 31 30 31 31 11 16 16 17 32 33 32 33 33 8 19 19 18 34 35 34 35 35 18 36 37 36 37 37 16 17 17 39 40 41 40 41 41 106.2552 102.3981 108.7248 111.9351 110.8422 111.5637 111.0502 105.0214 114.63 107.5096 113.5399 107.9201 107.8959 106.3563 108.949 113.3113 110.7946 109.3371 108.1085 106.8756 112.2416 110.8829 113.0912 106.0329 107.5732 110.1608 109.414 108.132 104.8744 112.3765 111.8496 111.9355 109.0514 109.438 109.9061 109.8026 106.5572 122.1715 115.8274 121.9906 113.5175 109.4238 110.5252 109.1627 108.7236 105.1428 111.4786 110.9906 111.122 107.4209 107.8473 107.806 122.6685 122.4639 114.8103 113.0369 109.7638 109.5982 108.8978 109.5291 105.7544 118.8435 121.3375 119.8166 115.2193 110.8227 109.665 108.1318 107.4119 105.0492 110.6832 112.0386 108.3633 109.4572 107.7457 108.4253 122.0121 122.9444 115.0405 108.9468 112.7846 109.6855 107.8971 107.1757 110.1717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 4 4 4 10 10 10 20 20 20 4 4 7 7 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 6 6 7 7 4 4 4 25 25 25 26 26 26 5 5 14 14 5 5 5 13 13 13 9 9 27 27 28 28 10 10 10 11 11 11 10 10 10 32 32 32 33 33 33 2 2 2 8 8 8 13 13 34 34 35 35 14 14 36 36 37 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 18 18 6 7 15 7 10 20 7 10 20 7 10 20 8 21 22 8 21 22 8 21 22 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 8 23 24 8 23 24 8 23 24 13 14 13 14 13 14 1 7 15 1 7 15 1 7 15 1 6 15 1 6 15 1 6 15 2 19 2 19 2 19 13 27 28 13 27 28 13 27 28 11 16 11 16 17 32 33 17 32 33 10 16 10 16 10 16 18 34 35 18 34 35 18 36 37 18 36 37 18 36 37 39 40 41 39 40 41 3 17 3 17 3 17 3 16 3 16 3 123.2366 -121.9707 0.0778 -36.225 -161.5305 78.5285 81.1082 -44.1973 -164.1383 -155.8424 78.852 -41.089 36.985 -82.4842 157.1327 -78.8253 161.7055 41.3224 156.8618 37.3926 -82.9906 58.9505 -62.8789 -179.0835 170.7662 48.9367 -67.2679 -64.629 173.5415 57.3369 -59.1819 60.5253 -179.5184 -173.2628 -53.5556 66.4006 62.5411 -177.7517 -57.7954 22.4617 146.9921 -92.6667 148.4466 -87.0229 33.3182 -92.0055 32.5249 152.8661 15.4756 -163.3694 -105.2368 75.9182 135.2016 -43.6434 94.3824 -23.2553 -144.9758 -147.3586 95.0037 -26.7168 -28.3057 -145.9434 92.3361 -117.8347 0.3107 122.3753 118.1556 -123.6991 -1.6345 0.5085 118.6538 -119.2816 -1.213 178.2328 -123.0169 56.4289 119.3267 -61.2274 -44.1851 -166.3964 78.2766 77.1527 -45.0586 -160.3856 -165.9419 71.8467 -43.4802 0.7814 -176.3211 179.5556 2.4531 -159.6678 -37.8805 77.8528 21.485 143.2722 -100.9945 13.7754 -168.9178 136.1314 -46.5618 -109.6772 67.6296 1.1023 124.2741 -120.2006 -176.2107 -53.0389 62.4864 -47.6213 -170.0975 70.3216 -169.8942 67.6297 -51.9513 74.8967 -47.5795 -167.1604 81.0935 -159.1306 -35.9339 -98.3382 21.4377 144.6344 151.1702 -29.447 26.5809 -154.0363 -86.3133 93.0695 -128.1834 52.4402 -4.214 176.4096 113.4972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:19,12,17,14,11,9,16,7,6,15,13,18,10,5,4,8,2,3,1/CRV:10.3,11.3,12.3,13.3,17.1,18.1/rA:41OO1O1CCCCCCC3CCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s9;s4;s10s11;s10;s2s8;s13;s14;s3s16s17;s15;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s14;s14;s16;s16;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.596449 0.000000 8.158326 9.634701 0.000000 3.314632 4.782502 6.482260 0.000000 3.508119 4.591308 5.587617 1.565595 0.000000 2.372153 3.545863 7.827988 1.555187 2.463901 0.000000 2.421375 3.370368 6.310831 2.469770 1.544530 2.492009 0.000000 1.430372 2.375568 7.704182 2.479471 2.469225 1.537238 1.543483 0.000000 3.505040 5.614390 6.157682 1.543225 2.547040 2.525367 3.193446 3.274604 0.000000 4.523749 5.866055 4.087982 2.582371 1.505598 3.808810 2.525778 3.768226 2.868280 0.000000 4.783713 6.855578 4.893487 2.555307 2.991860 3.901161 3.939544 4.493247 1.531112 2.503752 0.000000 4.720054 5.852544 6.893894 1.531064 2.553782 2.541336 3.788258 3.757184 2.536029 3.336011 3.108237 0.000000 5.021619 6.786744 3.665227 2.919916 2.510820 4.317579 3.504931 4.532242 2.526464 1.344304 1.504093 3.546844 0.000000 5.476831 6.390821 3.553639 3.936775 2.543001 4.992803 3.187825 4.654624 4.366104 1.506967 3.896187 4.555984 2.487735 0.000000 2.414651 1.212653 8.823260 3.736373 3.539684 2.591589 2.549486 1.548324 4.763066 4.911488 5.963503 4.715430 5.872311 5.502434 0.000000 6.347068 8.136465 2.375711 4.411219 3.906524 5.816058 4.800760 5.952894 3.864930 2.498807 2.525083 4.878517 1.501579 2.941087 7.267992 0.000000 6.306679 7.450752 2.384032 5.084448 3.828032 6.179807 4.247325 5.751532 5.121812 2.518410 4.351019 5.790770 2.873084 1.529791 6.694466 2.581358 0.000000 6.968281 8.455141 1.211035 5.321143 4.402561 6.633188 5.116131 6.495169 5.047466 2.902049 3.894107 5.839653 2.553618 2.512288 7.634045 1.513983 1.511082 0.000000 3.796560 2.383889 9.075968 4.051986 3.754166 3.129232 3.234631 2.614088 5.389189 5.167338 6.465772 4.603647 6.259112 5.589732 1.492676 7.642459 6.959121 7.925360 0.000000 4.234273 4.744200 5.969560 2.189176 1.117724 2.893822 2.181342 2.958490 3.473115 2.136212 3.853740 2.600312 3.270733 2.690118 3.600450 4.540224 4.177866 4.854397 3.357160 0.000000 3.203023 3.648371 8.534807 2.209557 3.041079 1.100515 3.203440 2.202736 3.419765 4.476338 4.710945 2.578271 5.087996 5.543985 2.629052 6.584469 6.865731 7.357542 2.692329 3.080757 0.000000 2.342115 3.911477 8.419679 2.216566 3.381032 1.108044 3.301227 2.173396 2.571285 4.558469 4.091144 3.112602 4.815334 5.853257 3.216640 6.272979 6.910734 7.237484 3.966495 3.949015 1.760016 0.000000 3.129680 3.293438 6.491834 3.406898 2.207595 3.351411 1.098917 2.220973 4.257515 3.010869 4.867887 4.545138 4.186014 3.154824 2.578623 5.333690 4.229010 5.353721 3.031497 2.404502 3.840744 4.234706 0.000000 2.383011 3.872414 5.943252 2.986570 2.196351 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2.596730 1.522531 3.822853 2.582819 3.835956 2.903602 0.000000 4.552117 6.801951 4.954126 2.567754 2.997867 3.934053 3.911846 4.425258 1.543876 2.534765 0.000000 4.727998 6.038133 6.579363 1.544779 2.575202 2.563059 3.843136 3.853920 2.555023 3.301253 3.094437 0.000000 4.935950 6.899788 3.704036 2.933291 2.529242 4.352732 3.539870 4.553656 2.564220 1.365593 1.521983 3.490591 0.000000 5.589851 6.737636 3.564863 3.960979 2.581531 5.008173 3.299904 4.785171 4.419814 1.524425 3.948989 4.517551 2.528725 0.000000 2.434126 1.265554 9.059149 3.800652 3.654363 2.580758 2.580428 1.541691 4.673964 5.034912 5.934274 4.921211 5.941754 5.703141 0.000000 6.309630 8.309039 2.441670 4.437863 3.948719 5.877008 4.885145 6.017626 3.934530 2.534652 2.566773 4.794141 1.524629 2.992091 7.380415 0.000000 6.551854 7.921993 2.446592 5.161425 3.924007 6.305483 4.483852 5.995782 5.241196 2.565597 4.411841 5.729635 2.907541 1.551544 6.994344 2.572711 0.000000 7.116001 8.810378 1.259427 5.321265 4.435675 6.688867 5.294373 6.659023 5.138789 2.917949 3.943604 5.649932 2.577805 2.527909 7.848395 1.528128 1.521618 0.000000 3.861080 2.429912 9.237378 4.246685 3.914158 3.175552 3.212905 2.647397 5.466892 5.323767 6.602024 5.011685 6.418674 5.748371 1.518061 7.825417 7.178281 8.105667 0.000000 4.274426 4.993687 5.882385 2.175061 1.114180 2.788118 2.182647 3.015757 3.471519 2.145240 3.894130 2.648109 3.304276 2.701373 3.764859 4.587646 4.221349 4.831428 3.573648 0.000000 3.379472 3.710745 8.299065 2.182488 2.841028 1.107795 3.039287 2.214707 3.491186 4.315302 4.736255 2.632817 5.012081 5.321716 2.634787 6.514604 6.748381 7.192683 2.689972 2.753221 0.000000 2.525729 3.768640 8.596871 2.234608 3.409136 1.103623 3.386422 2.192844 2.720568 4.675302 4.232027 3.047271 4.968906 5.970493 3.093806 6.466983 7.179856 7.441475 3.883264 3.859063 1.790306 0.000000 3.237856 3.529214 6.762634 3.408658 2.231767 3.290462 1.105320 2.249908 4.217358 3.092370 4.872670 4.597023 4.256705 3.308857 2.614078 5.463896 4.522088 5.585223 2.897276 2.398574 3.563399 4.248226 0.000000 2.386480 3.935575 6.289428 3.011548 2.212841 3.184980 1.102969 2.156691 3.122289 2.681850 3.723472 4.474254 3.361200 3.406918 3.266077 4.564659 4.256925 5.034804 4.153328 3.070050 3.948577 3.878009 1.781697 0.000000 2.457036 4.923108 6.587838 2.181497 2.777237 2.702134 2.804935 2.766126 1.104940 3.180102 2.183137 3.501856 2.961408 4.588815 4.293479 4.271389 5.319087 5.402393 5.327126 3.830438 3.773750 2.805405 3.898232 2.494811 0.000000 3.656634 5.877381 7.101311 2.188503 3.500292 2.856880 4.065484 3.735966 1.107628 3.959156 2.183816 2.772125 3.498300 5.482335 5.161913 4.742849 6.288584 6.054598 5.990848 4.320386 3.735840 2.600354 5.151995 4.088563 1.773490 0.000000 4.847333 7.293746 5.145242 3.511094 3.903843 4.710095 4.550474 5.026448 2.180629 3.322768 1.109906 4.147070 2.158084 4.616090 6.564379 2.720329 4.779433 4.194863 7.395586 4.882661 5.620226 4.860927 5.523422 4.113497 2.424674 2.595751 0.000000 5.423614 7.584988 5.076514 2.979107 3.623580 4.409254 4.769256 5.189498 2.196051 3.176146 1.111594 2.932782 2.153657 4.506943 6.654910 2.873621 4.967527 4.257029 7.189669 4.319742 5.064903 4.635911 5.702235 4.732916 3.088041 2.434383 1.764118 0.000000 5.464706 6.932499 5.718281 2.203759 2.836773 3.529063 4.310639 4.643885 2.841586 3.030161 2.783211 1.104747 2.998227 4.157264 5.792292 4.073187 5.203940 4.906496 5.854959 2.918708 3.667660 4.046291 5.026937 4.816957 3.866062 3.162085 3.854509 2.378400 0.000000 5.147553 5.980884 7.042671 2.199417 2.841003 2.774495 4.046266 4.033217 3.524089 3.751339 4.104731 1.107152 4.243468 4.706347 4.796728 5.519777 6.067433 6.153692 4.557013 2.466722 2.388788 3.401296 4.583676 4.877445 4.352106 3.784316 5.183650 3.970046 1.782872 0.000000 5.025771 6.409022 7.388951 2.200486 3.541850 2.878519 4.641943 4.349515 2.798790 4.266144 3.466205 1.106363 4.230022 5.565904 5.399931 5.479194 6.703638 6.495218 5.590854 3.701946 2.968275 2.960208 5.476845 5.204552 3.778656 2.557137 4.385569 3.121828 1.787092 1.788566 0.000000 5.312163 6.120766 4.487447 4.238238 2.697290 4.977838 2.917296 4.462697 4.831614 2.166480 4.650267 4.994752 3.352924 1.107941 5.152036 3.959183 2.179068 3.472054 5.148550 2.717044 5.240254 5.990604 2.594722 3.071361 4.812111 5.918004 5.288383 5.333466 4.848128 5.057627 6.057291 0.000000 6.316775 7.263380 3.667056 4.271443 2.987418 5.340791 3.956146 5.333600 4.962383 2.166446 4.481765 4.473928 3.124965 1.110732 6.136917 3.502868 2.189337 2.898060 5.927332 2.715562 5.452474 6.344053 3.880298 4.291795 5.316718 5.950070 5.278701 4.813394 4.015811 4.469423 5.552912 1.769047 0.000000 7.029633 9.076083 2.587064 4.817921 4.581790 6.338567 5.703326 6.711632 4.285996 3.282677 2.792884 4.856556 2.180395 3.806004 8.103722 1.108290 3.457812 2.148860 8.494477 5.131218 6.921613 6.852276 6.336433 5.480621 4.822662 4.907183 2.947615 2.660152 3.975438 5.614523 5.413547 4.852654 4.070354 0.000000 6.385411 8.552257 2.918796 4.999295 4.585071 6.343133 5.263011 6.340199 4.202297 3.251508 2.848042 5.548426 2.169644 3.736119 7.746897 1.113615 3.076289 2.143309 8.366577 5.372500 7.109236 6.828377 5.887032 4.720493 4.325243 4.953588 2.553007 3.309764 4.925495 6.363285 6.139195 4.554580 4.424594 1.763339 0.000000 7.473114 8.625662 2.575195 6.098147 4.774654 7.191041 5.287201 6.837478 6.300039 3.521896 5.481793 6.576454 3.966142 2.215556 7.695982 3.507688 1.103143 2.156505 7.732635 4.884105 7.534765 8.120146 5.136223 5.130118 6.386318 7.349596 5.863386 5.970233 6.022414 6.791212 7.589581 2.594405 2.481499 4.258622 4.000650 0.000000 6.194367 7.651025 3.098384 5.355261 4.138045 6.376306 4.351759 5.850052 5.239172 2.884482 4.496582 6.173703 3.125101 2.173271 6.860015 2.849701 1.109557 2.139068 7.235295 4.632236 6.947433 7.187352 4.407020 3.874613 5.093372 6.300709 4.666377 5.236223 5.767130 6.599189 7.099933 2.440158 3.085161 3.886285 2.968001 1.794930 0.000000 1.002509 1.972792 9.253170 4.161992 4.342077 3.138127 3.127885 1.992490 4.242893 5.414735 5.554023 5.563827 5.899123 6.352481 2.280514 7.256563 7.325966 7.994867 3.798113 4.973225 3.848117 3.089635 3.638913 3.075772 3.443306 4.567751 5.820557 6.420525 6.364646 5.872549 5.828012 5.944446 7.071223 8.008179 7.308297 8.193033 6.918945 0.000000 4.362817 2.888687 9.932353 4.513503 4.500753 3.294367 4.035058 3.206779 5.791969 5.981669 7.017269 5.034561 6.996319 6.525819 2.149843 8.448411 8.006043 8.822057 1.107183 4.094989 2.548221 3.812759 3.892136 5.002640 5.772573 6.142381 7.852544 7.481903 5.974379 4.470668 5.447104 6.036501 6.604405 9.016775 9.033131 8.585113 8.133941 4.274603 0.000000 4.166217 3.320889 8.353341 3.792812 3.226058 3.089406 2.848199 2.764600 5.145621 4.564015 6.096080 4.423080 5.744053 4.869376 2.194167 7.094315 6.352148 7.271897 1.101921 2.665746 2.547361 4.013425 2.455136 3.900890 5.152203 5.780085 6.972025 6.627856 5.141936 3.888023 5.158950 4.317992 4.931020 7.735021 7.732517 6.857876 6.534564 4.341070 1.786038 0.000000 4.549600 2.630420 9.839978 5.272504 4.762895 4.238063 3.895654 3.490716 6.445570 6.068536 7.533432 6.068983 7.234345 6.287439 2.155738 8.578546 7.658835 8.724924 1.102383 4.386362 3.791818 4.915495 3.322717 4.734522 6.214001 7.016931 8.290117 8.174759 6.865517 5.580550 6.683785 5.536958 6.469695 9.312912 9.093390 8.108079 7.664410 4.313197 1.778191 1.807553 0.000000 0.7556769 0.2117973 0.1931041 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11450 LenP2D= 37434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.80D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -846.983097867705 -847.147025400781 -0.163927533076 -847.344141936010 -0.197116535229 -846.536262497660 0.807879438350 -847.358866932594 -0.822604434934 -847.444278186951 -0.085411254357 -847.444864294794 -0.000586107843 -847.445025100196 -0.000160805402 -847.445033662363 -0.000008562168 -847.445106134255 -0.000072471892 -847.445106441476 -0.000000307221 -847.445106493293 -0.000000051817 -847.445106768571 -0.000000275278 -847.445106778623 -0.000000010052 -847.445106779074 -0.000000000451 -847.445106779211 -0.000000000137 -847.445106779265 -0.000000000054 -847.445106779 17 8.441540305831e+02 -5.030834015240e+03 1.811639047943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.47153121e-01 1.36591977e-01 -1.09163054e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004497923 0.009050254 0.027525836 -0.051847653 -0.027238235 0.046692834 0.075597927 -0.011323041 0.000059496 -0.006342732 -0.001266731 -0.004728750 -0.001086392 0.006610364 -0.003521920 0.002714484 0.006795712 -0.006741298 0.007720904 -0.006964464 -0.001199887 -0.011386634 0.000175937 0.004028940 -0.002301621 -0.001317336 0.008482066 -0.008410045 -0.010709233 -0.008230813 -0.002497613 0.007867466 0.000032342 0.006671531 0.003080396 0.000015581 0.006070917 0.012550516 0.008382696 -0.002261823 -0.006339011 -0.003697135 0.048439752 0.026658192 -0.032571417 0.001174565 0.008056129 -0.000516832 -0.000829580 -0.013993708 0.001572963 -0.053416393 0.005781686 0.001029698 -0.000772790 -0.009549854 -0.016268083 -0.000359087 0.001330220 0.002303804 0.000590553 -0.001883657 -0.005190006 0.000911601 -0.004326389 0.000544384 -0.000878081 -0.004971317 -0.002025853 -0.004109681 0.002852314 -0.003453551 0.001214286 0.000354261 -0.002457083 -0.001509171 0.001263880 -0.001793139 0.001279281 -0.000677693 -0.000439727 0.000881303 0.001410791 0.000276469 0.005667231 0.000462912 -0.002123202 -0.004157567 -0.005321229 -0.004598666 -0.002894371 0.006789157 0.000316678 -0.000061616 0.001542252 -0.000409920 0.000567498 -0.001483951 0.000287962 0.001187048 -0.002382156 0.002119107 0.000168763 -0.001214448 -0.001177857 0.002372241 0.003969432 0.000752703 -0.001814067 0.003262587 -0.000717296 -0.001993304 -0.003445725 -0.004038385 -0.001785044 0.003600414 -0.000222752 0.003403039 0.002406782 -0.000468566 -0.001419736 -0.001463476 0.002168577 0.075597927 0.013260444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.462214744160 -847.462237243051 -0.000022498891 -847.462236935371 0.000000307680 -847.462237384779 -0.000000449408 -847.462237407581 -0.000000022802 -847.462237416707 -0.000000009126 -847.462237416951 -0.000000000243 -847.462237416944 0.000000000007 -847.462237416944 0.000000000000 -847.462237417 9 8.432200449505e+02 -4.996772624634e+03 1.795144463426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781376 -18.754802 -18.751038 -10.008611 -9.989547 -9.971540 -9.919657 -9.916618 -9.913138 -9.913128 -9.912050 -9.909546 -9.909453 -9.908526 -9.907033 -9.903262 -9.900024 -9.888608 -9.887405 -0.981287 -0.949812 -0.920860 -0.794590 -0.759682 -0.723059 -0.704852 -0.687112 -0.677538 -0.654443 -0.632376 -0.606694 -0.580106 -0.564111 -0.547850 -0.509509 -0.497598 -0.474684 -0.456857 -0.444973 -0.434413 -0.432970 -0.416229 -0.416036 -0.407594 -0.402325 -0.399392 -0.388885 -0.384975 -0.373835 -0.369596 -0.365163 -0.359760 -0.355772 -0.348099 -0.343650 -0.337126 -0.327213 -0.321649 -0.319408 -0.315169 -0.307920 -0.304819 -0.300634 -0.290519 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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0.31893 1.13255 0.85915 0.97507 0.87905 1.10822 1.09803 1.15793 0.30365 0.39019 0.32999 1.13255 0.85914 0.97882 0.85937 1.05944 1.34961 0.95509 0.22174 0.43881 0.34190 1.17438 0.81391 0.72184 0.51262 0.84596 0.85694 0.86520 -0.05149 -0.05347 -0.06909 1.17432 0.81390 0.71717 0.66103 0.86938 0.86717 0.88762 0.02359 0.05503 0.13006 1.17432 0.81403 0.72217 0.69906 0.88347 0.87848 0.89597 0.13870 0.19646 0.17540 1.17433 0.81405 0.72300 0.68114 0.82787 0.90105 0.92159 0.11718 0.21523 0.24174 1.17448 0.81383 0.74231 0.51122 0.89060 0.86319 0.75371 0.01318 0.05025 -0.03165 1.17427 0.81413 0.71833 0.66631 0.85976 0.90851 0.89950 0.07559 0.22481 0.17702 1.17438 0.81383 0.74170 0.46511 0.88394 0.88837 0.80130 -0.06976 -0.06089 0.17033 1.17425 0.81415 0.72004 0.66463 0.87976 0.88144 0.91670 0.09975 0.15230 0.23894 1.17424 0.81424 0.72218 0.72862 0.92521 0.90922 0.87718 0.25112 0.22926 0.17823 1.17440 0.81387 0.74256 0.45098 0.87009 0.89531 0.80096 -0.08001 -0.03499 0.15077 1.17426 0.81416 0.71994 0.67348 0.87477 0.89403 0.90556 0.11852 0.16365 0.19690 1.17471 0.81374 0.79738 0.37006 0.82910 0.73881 0.85904 0.08355 0.14163 0.07677 1.17422 0.81410 0.72289 0.68588 0.89134 0.89209 0.91988 0.11912 0.16789 0.22398 1.17425 0.81416 0.72482 0.66111 0.88510 0.89425 0.90525 0.11556 0.16798 0.19337 1.17470 0.81384 0.79510 0.35576 0.85220 0.92445 0.65115 0.03293 0.06858 0.15750 1.17418 0.81429 0.72688 0.70685 0.93928 0.92428 0.88003 0.21682 0.22526 0.16398 0.51560 0.27892 0.51562 0.26667 0.51010 0.24247 0.51566 0.26262 0.50788 0.20812 0.51277 0.20983 0.51456 0.27870 0.51149 0.27113 0.51179 0.26136 0.51203 0.24867 0.51154 0.28447 0.51072 0.27109 0.51387 0.25628 0.51029 0.25457 0.50539 0.24054 0.50262 0.25984 0.50950 0.24174 0.50605 0.26715 0.46753 0.17208 0.50057 0.24478 0.50910 0.24516 0.50359 0.23305 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.472520 -0.233825 -0.196473 0.383213 -0.199255 -0.578044 -0.617175 0.218883 -0.518235 0.191688 -0.541953 -0.809496 0.216052 -0.535256 0.115189 -0.611388 -0.535855 0.173788 -0.771856 0.205482 0.217713 0.247436 0.221720 0.284000 0.277401 0.206742 0.217388 0.226855 0.239299 0.203993 0.218185 0.229849 0.235141 0.254075 0.237533 0.248764 0.226800 0.360384 0.254650 0.245738 0.263368 0.00000 -8.58454114e-01 -7.04574110e-02 -8.87186583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1820 -0.1791 -2.2550 3.1429 -151.0980 -108.0840 -113.2767 3.2878 14.9585 1.6570 -26.9451 16.0689 10.8762 3.2878 14.9585 1.6570 -146.3196 -11.3987 2.0646 3.4962 39.0008 -20.9742 2.4964 -7.7163 -3.7177 -8.9519 -7110.2907 -1345.2651 -719.6332 40.7033 204.5775 -29.0887 11.2004 -33.5050 9.9386 -1131.5301 -981.8609 -359.1435 48.2638 9.7676 -4.8480 0 -847.4622374 5.509E-9 2.248E-5 -20.0330029,11.9468306,8.0861723,2.4444088,11.12125,1.2319363 C01 [X(C16H22O3)] -0.8584541 -0.0704574 -0.8871866 @ -0.000042645 -0.000016415 0.000013092 0.000052297 0.000030664 -0.000024621 0.000032895 0.000006901 -0.000008133 0.000033138 0.000011033 0.000033632 0.000006842 0.000021506 0.000021042 -0.000057204 -0.000034301 -0.000000198 -0.000010250 -0.000024330 0.000029945 0.000092736 0.000011586 -0.000046019 -0.000029888 -0.000022981 -0.000017367 -0.000034962 -0.000023983 -0.000025786 0.000022161 0.000004420 -0.000017012 0.000004642 -0.000000355 -0.000000105 0.000010231 0.000028264 0.000009564 0.000032074 0.000005647 0.000012878 -0.000082759 -0.000034561 0.000056474 -0.000035979 0.000003154 -0.000033625 -0.000050809 -0.000026986 -0.000027507 0.000018164 0.000005756 0.000021800 0.000022412 0.000031664 -0.000042591 0.000008167 0.000001143 -0.000004021 0.000008017 -0.000001526 0.000002536 0.000002618 0.000005159 0.000002936 0.000000404 0.000003719 -0.000019504 -0.000003222 -0.000006620 -0.000005249 0.000009530 -0.000004748 -0.000003478 0.000002049 -0.000001967 0.000003325 -0.000001160 -0.000003231 0.000010242 0.000004000 0.000005932 0.000017727 -0.000004176 0.000010379 -0.000002789 -0.000003227 -0.000007075 -0.000001412 -0.000015325 0.000008183 0.000006666 0.000001966 0.000001567 -0.000003141 0.000002296 0.000002760 -0.000004839 -0.000003071 0.000002280 -0.000001079 0.000015869 0.000002391 0.000007226 0.000004036 0.000006246 -0.000004487 0.000011049 0.000019623 0.000004197 -0.000011347 0.000013646 0.000021397 -0.000022249 -0.000017086 0.000013147 -0.000001512 0.000001351 0.000007176 0.000012191 -0.000018804 -0.000002037 240.16939999999988 AuxInfo=1/0/N:19,12,17,14,11,9,16,7,6,15,13,18,10,5,4,8,2,3,1/CRV:10.3,11.3,12.3,13.3,17.1,18.1/rA:41OO1O1CCCCCCC3CCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s9;s4;s10s11;s10;s2s8;s13;s14;s3s16s17;s15;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s14;s14;s16;s16;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000267586 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,12,17,14,11,9,16,7,6,15,13,18,10,5,4,8,2,3,1/CRV:10.3,11.3,12.3,13.3,17.1,18.1/rA:41OO1O1CCCCCCC3CCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s9;s4;s10s11;s10;s2s8;s13;s14;s3s16s17;s15;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s14;s14;s16;s16;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30508.inp" -scrdir="/scratch/" chk=000267586-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 000267586 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000242 0.000041 0.033170 0.008635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.312237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1510.9458628973 234 544 234 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 240.16939999999988 AuxInfo=1/0/N:19,12,17,14,11,9,16,7,6,15,13,18,10,5,4,8,2,3,1/CRV:10.3,11.3,12.3,13.3,17.1,18.1/rA:41OO1O1CCCCCCC3CCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s9;s4;s10s11;s10;s2s8;s13;s14;s3s16s17;s15;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s14;s14;s16;s16;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.623247 0.000000 8.369367 10.044231 0.000000 3.272885 4.848280 6.435202 0.000000 3.521860 4.778462 5.595764 1.562639 0.000000 2.483798 3.552347 7.849244 1.554806 2.429516 0.000000 2.480096 3.527578 6.522120 2.481739 1.565077 2.487388 0.000000 1.464013 2.420935 7.889821 2.496908 2.520987 1.564361 1.573555 0.000000 3.255298 5.485301 6.254126 1.554563 2.533412 2.560085 3.138829 3.164366 0.000000 4.534714 6.076574 4.098384 2.596729 1.522531 3.822853 2.582818 3.835956 2.903601 0.000000 4.552117 6.801952 4.954126 2.567754 2.997866 3.934054 3.911846 4.425259 1.543876 2.534765 0.000000 4.727998 6.038133 6.579363 1.544779 2.575202 2.563060 3.843137 3.853921 2.555023 3.301253 3.094437 0.000000 4.935950 6.899789 3.704036 2.933291 2.529241 4.352732 3.539870 4.553656 2.564220 1.365593 1.521983 3.490591 0.000000 5.589851 6.737636 3.564863 3.960979 2.581531 5.008173 3.299904 4.785171 4.419813 1.524425 3.948989 4.517551 2.528724 0.000000 2.434127 1.265554 9.059149 3.800652 3.654363 2.580758 2.580429 1.541691 4.673965 5.034912 5.934274 4.921211 5.941755 5.703142 0.000000 6.309631 8.309039 2.441670 4.437863 3.948718 5.877009 4.885145 6.017626 3.934530 2.534653 2.566773 4.794142 1.524629 2.992091 7.380415 0.000000 6.551854 7.921993 2.446592 5.161425 3.924006 6.305484 4.483851 5.995782 5.241196 2.565598 4.411841 5.729635 2.907541 1.551543 6.994344 2.572711 0.000000 7.116002 8.810378 1.259427 5.321265 4.435675 6.688867 5.294373 6.659023 5.138789 2.917950 3.943603 5.649932 2.577805 2.527909 7.848395 1.528128 1.521618 0.000000 3.861080 2.429912 9.237379 4.246685 3.914159 3.175551 3.212905 2.647396 5.466892 5.323767 6.602024 5.011685 6.418674 5.748372 1.518060 7.825417 7.178281 8.105668 0.000000 4.274426 4.993687 5.882385 2.175061 1.114180 2.788117 2.182647 3.015756 3.471519 2.145240 3.894131 2.648110 3.304276 2.701373 3.764858 4.587647 4.221349 4.831428 3.573648 0.000000 3.379472 3.710746 8.299065 2.182488 2.841029 1.107795 3.039288 2.214707 3.491186 4.315302 4.736255 2.632817 5.012081 5.321716 2.634787 6.514604 6.748381 7.192683 2.689972 2.753221 0.000000 2.525729 3.768641 8.596871 2.234608 3.409136 1.103623 3.386423 2.192844 2.720568 4.675301 4.232027 3.047271 4.968906 5.970493 3.093806 6.466983 7.179856 7.441475 3.883264 3.859063 1.790306 0.000000 3.237857 3.529214 6.762634 3.408658 2.231768 3.290462 1.105321 2.249908 4.217359 3.092370 4.872670 4.597024 4.256706 3.308858 2.614078 5.463897 4.522088 5.585224 2.897276 2.398574 3.563399 4.248227 0.000000 2.386480 3.935575 6.289429 3.011548 2.212842 3.184979 1.102969 2.156691 3.122289 2.681850 3.723472 4.474254 3.361201 3.406919 3.266077 4.564660 4.256925 5.034804 4.153328 3.070050 3.948578 3.878009 1.781698 0.000000 2.457036 4.923108 6.587838 2.181497 2.777237 2.702134 2.804935 2.766127 1.104940 3.180102 2.183136 3.501856 2.961408 4.588815 4.293479 4.271389 5.319087 5.402393 5.327125 3.830438 3.773750 2.805405 3.898232 2.494811 0.000000 3.656634 5.877382 7.101311 2.188503 3.500291 2.856880 4.065484 3.735966 1.107628 3.959156 2.183816 2.772124 3.498300 5.482334 5.161913 4.742848 6.288584 6.054597 5.990848 4.320386 3.735840 2.600354 5.151995 4.088562 1.773490 0.000000 4.847333 7.293747 5.145242 3.511094 3.903843 4.710096 4.550474 5.026448 2.180629 3.322767 1.109906 4.147070 2.158084 4.616089 6.564379 2.720329 4.779433 4.194863 7.395586 4.882662 5.620226 4.860927 5.523423 4.113497 2.424674 2.595751 0.000000 5.423614 7.584988 5.076514 2.979106 3.623580 4.409254 4.769256 5.189497 2.196050 3.176146 1.111594 2.932781 2.153657 4.506943 6.654910 2.873622 4.967527 4.257029 7.189669 4.319742 5.064903 4.635910 5.702235 4.732916 3.088040 2.434382 1.764119 0.000000 5.464706 6.932499 5.718281 2.203759 2.836773 3.529063 4.310638 4.643884 2.841585 3.030160 2.783211 1.104747 2.998227 4.157264 5.792292 4.073188 5.203940 4.906496 5.854959 2.918708 3.667659 4.046291 5.026937 4.816957 3.866061 3.162084 3.854509 2.378400 0.000000 5.147554 5.980884 7.042671 2.199417 2.841003 2.774496 4.046266 4.033217 3.524089 3.751339 4.104731 1.107152 4.243468 4.706347 4.796728 5.519777 6.067433 6.153692 4.557014 2.466722 2.388788 3.401296 4.583676 4.877446 4.352106 3.784316 5.183651 3.970046 1.782871 0.000000 5.025771 6.409022 7.388951 2.200486 3.541849 2.878519 4.641943 4.349515 2.798790 4.266143 3.466206 1.106362 4.230022 5.565904 5.399931 5.479194 6.703638 6.495218 5.590854 3.701946 2.968274 2.960208 5.476845 5.204552 3.778656 2.557138 4.385570 3.121827 1.787091 1.788565 0.000000 5.312164 6.120766 4.487447 4.238237 2.697290 4.977838 2.917295 4.462697 4.831614 2.166480 4.650267 4.994752 3.352924 1.107942 5.152036 3.959184 2.179068 3.472055 5.148550 2.717044 5.240254 5.990604 2.594721 3.071361 4.812111 5.918003 5.288383 5.333466 4.848128 5.057627 6.057291 0.000000 6.316776 7.263380 3.667056 4.271443 2.987419 5.340791 3.956146 5.333600 4.962382 2.166447 4.481765 4.473928 3.124965 1.110733 6.136918 3.502868 2.189337 2.898060 5.927333 2.715563 5.452474 6.344053 3.880298 4.291795 5.316718 5.950069 5.278701 4.813394 4.015810 4.469424 5.552911 1.769047 0.000000 7.029634 9.076083 2.587064 4.817921 4.581790 6.338568 5.703326 6.711633 4.285996 3.282677 2.792884 4.856556 2.180395 3.806004 8.103723 1.108290 3.457812 2.148859 8.494477 5.131219 6.921614 6.852276 6.336434 5.480621 4.822662 4.907183 2.947615 2.660153 3.975439 5.614523 5.413548 4.852654 4.070353 0.000000 6.385412 8.552258 2.918797 4.999295 4.585071 6.343134 5.263012 6.340200 4.202298 3.251508 2.848042 5.548426 2.169645 3.736119 7.746897 1.113615 3.076290 2.143309 8.366578 5.372501 7.109236 6.828377 5.887034 4.720494 4.325244 4.953588 2.553007 3.309765 4.925496 6.363285 6.139196 4.554580 4.424594 1.763338 0.000000 7.473114 8.625662 2.575194 6.098146 4.774654 7.191041 5.287201 6.837478 6.300039 3.521897 5.481792 6.576454 3.966142 2.215556 7.695982 3.507688 1.103143 2.156505 7.732635 4.884106 7.534765 8.120146 5.136223 5.130118 6.386318 7.349595 5.863385 5.970233 6.022413 6.791212 7.589581 2.594406 2.481499 4.258622 4.000649 0.000000 6.194367 7.651025 3.098384 5.355260 4.138044 6.376306 4.351759 5.850051 5.239172 2.884482 4.496581 6.173703 3.125101 2.173271 6.860015 2.849700 1.109557 2.139069 7.235295 4.632236 6.947433 7.187352 4.407020 3.874613 5.093372 6.300708 4.666376 5.236223 5.767130 6.599189 7.099932 2.440158 3.085161 3.886284 2.968000 1.794930 0.000000 1.002509 1.972792 9.253170 4.161992 4.342077 3.138127 3.127885 1.992490 4.242894 5.414735 5.554023 5.563827 5.899123 6.352481 2.280514 7.256563 7.325966 7.994867 3.798112 4.973225 3.848118 3.089635 3.638913 3.075772 3.443307 4.567752 5.820557 6.420525 6.364646 5.872549 5.828012 5.944446 7.071223 8.008179 7.308298 8.193033 6.918945 0.000000 4.362817 2.888687 9.932353 4.513503 4.500753 3.294366 4.035057 3.206778 5.791969 5.981669 7.017269 5.034561 6.996318 6.525819 2.149842 8.448411 8.006043 8.822057 1.107183 4.094989 2.548221 3.812759 3.892136 5.002640 5.772573 6.142381 7.852544 7.481903 5.974379 4.470668 5.447104 6.036501 6.604406 9.016775 9.033131 8.585113 8.133941 4.274603 0.000000 4.166216 3.320889 8.353341 3.792812 3.226058 3.089405 2.848198 2.764599 5.145620 4.564015 6.096080 4.423080 5.744053 4.869377 2.194166 7.094315 6.352148 7.271897 1.101921 2.665746 2.547361 4.013425 2.455135 3.900890 5.152203 5.780084 6.972025 6.627856 5.141936 3.888023 5.158949 4.317991 4.931021 7.735021 7.732517 6.857877 6.534564 4.341069 1.786037 0.000000 4.549600 2.630421 9.839978 5.272504 4.762896 4.238063 3.895654 3.490716 6.445570 6.068535 7.533432 6.068984 7.234345 6.287439 2.155738 8.578546 7.658835 8.724924 1.102383 4.386361 3.791817 4.915495 3.322716 4.734522 6.214001 7.016931 8.290117 8.174758 6.865516 5.580550 6.683785 5.536957 6.469695 9.312912 9.093390 8.108079 7.664410 4.313197 1.778191 1.807552 0.000000 C16H22O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,12,17,14,11,9,16,7,6,15,13,18,10,5,4,8,2,3,1/CRV:10.3,11.3,12.3,13.3,17.1,18.1/rA:41OO1O1CCCCCCC3CCC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s9;s4;s10s11;s10;s2s8;s13;s14;s3s16s17;s15;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s14;s14;s16;s16;s17;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7556769 0.2117972 0.1931041 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= 12561 NPrTT= 63300 LenC2= 11450 LenP2D= 37434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.80D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.014200821085 -847.166987463733 -0.152786642648 -847.321191357098 -0.154203893365 -846.225285705481 1.095905651617 -847.347004837329 -1.121719131847 -847.461366354631 -0.114361517303 -847.461887351862 -0.000520997231 -847.462209486183 -0.000322134320 -847.462234931553 -0.000025445370 -847.462244019213 -0.000009087661 -847.462226200767 0.000017818446 -847.462226245850 -0.000000045083 -847.462226582828 -0.000000336977 -847.462226772252 -0.000000189424 -847.462226795536 -0.000000023284 -847.462226795991 -0.000000000455 -847.462226796097 -0.000000000107 -847.462226796070 0.000000000028 -847.462226796 18 8.432201092567e+02 -4.996772597333e+03 1.795144398383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502047. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.53D+02 5.26D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 8.35D+01 2.24D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.06D-01 2.19D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 4.67D-05 4.29D-04. 65 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.93D-09 3.56D-06. 4 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.85D-13 3.99D-08. 1 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.65D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 562 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.042 -11.314 162.959 0.482 -7.454 141.626 335.212 -33.346 280.408 -12.191 -23.534 262.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3987.700S Fri Mar 2 10:58:49 2018 -18.78138 -18.75480 -18.75104 -10.00861 -9.98954 -9.97154 -9.91966 -9.91662 -9.91314 -9.91313 -9.91205 -9.90955 -9.90945 -9.90852 -9.90703 -9.90326 -9.90002 -9.88861 -9.88741 -0.98129 -0.94981 -0.92086 -0.79459 -0.75968 -0.72306 -0.70485 -0.68711 -0.67754 -0.65444 -0.63238 -0.60670 -0.58011 -0.56411 -0.54785 -0.50951 -0.49760 -0.47468 -0.45686 -0.44497 -0.43441 -0.43297 -0.41623 -0.41604 -0.40759 -0.40232 -0.39939 -0.38888 -0.38497 -0.37384 -0.36960 -0.36516 -0.35976 -0.35577 -0.34810 -0.34365 -0.33713 -0.32722 -0.32165 -0.31941 -0.31517 -0.30792 -0.30482 -0.30063 -0.29052 -0.27309 -0.27053 -0.26349 -0.22980 -0.21696 -0.20560 -0.19505 -0.08564 -0.06511 -0.01542 0.04277 0.05775 0.06871 0.08084 0.08646 0.09334 0.10060 0.10710 0.11065 0.11278 0.11477 0.11983 0.12182 0.12852 0.13658 0.13706 0.13959 0.14555 0.15264 0.15535 0.16145 0.16612 0.16857 0.17694 0.17954 0.18303 0.19027 0.19676 0.19994 0.20081 0.20410 0.20733 0.21095 0.21954 0.23384 0.23582 0.23888 0.24336 0.25044 0.25671 0.26387 0.27409 0.28765 0.28957 0.29631 0.30225 0.31031 0.31961 0.33145 0.33873 0.34286 0.34645 0.35405 0.36016 0.36935 0.37542 0.38184 0.39064 0.39755 0.39991 0.41200 0.42289 0.42929 0.43664 0.44571 0.45195 0.45562 0.46627 0.46977 0.47534 0.48696 0.49765 0.50621 0.51357 0.52048 0.53162 0.54243 0.55019 0.55708 0.56216 0.57636 0.59510 0.60270 0.61395 0.62310 0.63291 0.66848 0.70026 0.71445 0.73511 0.75392 0.77090 0.79529 0.80214 0.83028 0.83485 0.83618 0.85606 0.86542 0.87090 0.88847 0.89306 0.90301 0.91393 0.92479 0.95081 0.96689 0.97884 0.99788 1.00825 1.01470 1.02158 1.03853 1.05179 1.08859 1.09958 1.10617 1.11471 1.11705 1.13438 1.14200 1.15230 1.15715 1.17518 1.20427 1.21235 1.24287 1.24841 1.26527 1.27379 1.28747 1.32810 1.34282 1.40030 1.41130 1.48510 1.51167 1.52880 1.63743 1.66257 1.79438 22.37640 22.42796 22.49624 22.56804 22.59776 22.59955 22.60152 22.63401 22.64768 22.65454 22.67021 22.68032 22.70489 22.71030 22.73880 22.79595 41.50635 41.53818 41.57923 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.472509 -0.233818 -0.196475 0.383365 -0.199273 -0.578040 -0.617108 0.218806 -0.518301 0.191617 -0.541961 -0.809563 0.216113 -0.535266 0.115202 -0.611411 -0.535839 0.173807 -0.771871 0.205484 0.217701 0.247448 0.221703 0.283994 0.277414 0.206744 0.217395 0.226862 0.239299 0.203997 0.218195 0.229848 0.235136 0.254077 0.237542 0.248754 0.226783 0.360383 0.254656 0.245737 0.263374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.112126 -0.233818 -0.196475 0.383365 0.006211 -0.112891 -0.111412 0.218806 -0.034144 0.191617 -0.097704 -0.148072 0.216113 -0.070282 0.115202 -0.119792 -0.060303 0.173807 -0.008104 0.00000 8.65750999e-01 -4.71606719e-02 8.81728514e-01 2.14042099e+02 -1.13144951e+01 1.62958886e+02 4.81691291e-01 -7.45407217e+00 1.41625764e+02 -15.3618 -3.7688 -0.0001 0.0003 0.0006 9.6768 31.5781 43.0038 57.2991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0432 42.7298 57.2622 67.5469 87.8386 106.3590 130.5147 159.5351 182.7285 195.4427 202.8177 242.5847 257.6219 260.9105 306.4295 329.6349 334.2138 373.6200 390.8903 399.1249 406.9644 421.6085 452.3598 464.2815 478.2907 501.4486 514.0326 530.7910 573.2660 598.0361 615.2924 630.1730 652.7934 707.6286 756.1679 761.4317 788.7024 828.0644 843.6007 852.1960 863.1275 906.1178 924.3964 942.0147 967.5184 972.2486 981.6006 995.7783 1004.5574 1016.0859 1020.1785 1031.3815 1045.1199 1072.1830 1091.8564 1106.3359 1110.7156 1134.7606 1141.0865 1161.4508 1165.2148 1181.3483 1186.4522 1195.5415 1213.0447 1223.3370 1244.4039 1250.4675 1262.7518 1267.3703 1281.6112 1290.7294 1303.4901 1309.2310 1335.0756 1345.7914 1353.5736 1359.9652 1366.8186 1376.5925 1386.2253 1424.3882 1441.6627 1443.9511 1453.1804 1456.0067 1460.6978 1462.1494 1465.1220 1471.0016 1481.4009 1484.1569 1597.4305 1638.1740 1696.3579 2918.8924 2935.5837 2945.3672 2956.5120 2966.9621 2978.0909 2984.4425 2990.0778 2992.9049 2994.2998 3006.2471 3009.7771 3011.0709 3052.6332 3056.7027 3069.9422 3071.8043 3078.6237 3079.1851 3081.2868 3118.7503 3369.2386 5.3962 4.4406 5.8003 3.7364 3.0698 2.8781 1.1993 2.2556 1.3002 3.5366 2.7945 2.2140 2.3388 2.5145 2.4831 2.9821 3.0703 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