Gaussian 09 GINC-KIMIK2030 CBGUSER 000284618 EM64L-G09RevD.01 29-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 232.1473999999999 0 1 AuxInfo=1/0/N:12,18,17,13,14,9,8,11,7,16,15,6,5,10,4,3,2,1/E:(4,5)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s2s6;s7;s10;s10;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16348.inp" -scrdir="/scratch/" chk=000284618.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 000284618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 10 15 11 16 15 16 6 8 10 19 7 11 20 9 12 21 9 22 23 24 25 13 14 26 27 28 29 30 31 32 33 34 35 36 17 18 37 38 39 40 41 42 1.4876 1.3703 1.4671 1.3723 1.212 1.2128 1.5491 1.5458 1.5446 1.1235 1.5534 1.528 1.1185 1.5448 1.5263 1.1184 1.5388 1.1035 1.1032 1.1021 1.1032 1.5254 1.5274 1.1071 1.1025 1.0958 1.0962 1.0955 1.0939 1.1022 1.0964 1.0948 1.0986 1.097 1.4875 1.4865 1.0992 1.1122 1.0989 1.101 1.1059 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 6 8 8 10 5 5 5 7 7 11 6 6 6 9 9 12 5 5 5 9 9 22 7 7 7 8 8 24 1 1 1 5 5 13 2 2 2 6 6 26 7 7 7 28 28 29 10 10 10 31 31 32 10 10 10 34 34 35 1 1 3 2 2 4 15 15 15 37 37 38 16 16 16 40 40 41 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 8 10 19 10 19 19 7 11 20 11 20 20 9 12 21 12 21 21 9 22 23 22 23 23 8 24 25 24 25 25 5 13 14 13 14 14 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 17 17 4 18 18 37 38 39 38 39 39 40 41 42 41 42 42 122.4884 117.7959 105.4119 115.1188 107.9021 112.1524 108.5929 107.4534 104.8988 113.4328 109.5902 112.3465 109.3445 107.1892 105.4231 112.5671 108.2811 112.6237 108.844 108.9387 107.4817 111.4815 110.2652 110.1625 111.2527 106.2429 107.188 110.6444 111.2039 111.3422 110.4815 106.0371 108.2875 108.0774 100.3599 112.3869 114.843 111.9318 106.5434 109.4448 105.4386 112.264 112.7641 110.0564 111.3667 111.0602 112.1669 107.1809 107.5236 107.2952 112.0356 111.3643 111.2543 107.6592 107.5824 106.6887 111.2843 111.2184 111.1856 108.0425 108.2483 106.6746 122.95 108.9213 128.1179 121.7589 109.3282 128.9123 112.886 109.8513 111.2155 107.0573 108.7168 106.8534 112.5856 109.7919 111.2595 106.9399 108.6339 107.408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 10 10 16 16 16 11 11 8 8 8 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 8 8 8 19 19 19 5 5 5 11 11 11 20 20 20 5 5 5 7 7 7 20 20 20 6 6 6 12 12 12 21 21 21 6 6 6 9 9 9 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 5 5 5 14 14 14 1 1 1 5 5 5 13 13 13 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 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 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 15 15 11 11 11 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 5 13 14 3 17 6 26 27 4 18 7 11 20 7 11 20 7 11 20 9 22 23 9 22 23 9 22 23 1 13 14 1 13 14 1 13 14 9 12 21 9 12 21 9 12 21 2 26 27 2 26 27 2 26 27 8 24 25 8 24 25 8 24 25 28 29 30 28 29 30 28 29 30 7 24 25 7 24 25 7 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 -67.4556 54.5376 171.8654 3.0969 -178.0121 -147.1203 -25.5189 92.8274 -4.7372 174.9991 -29.8339 -152.7979 87.4577 -153.9749 83.061 -36.6834 86.0542 -36.9099 -156.6543 18.2355 -102.5813 139.6615 144.2262 23.4095 -94.3477 -97.1782 142.005 24.2478 -63.9756 176.7121 47.2298 175.5083 56.196 -73.2863 56.242 -63.0703 167.4474 30.1935 153.3404 -86.1662 153.8554 -82.9977 37.4957 -87.2657 35.8811 156.3746 60.0701 -59.722 175.2716 -58.6901 -178.4822 56.5114 -178.8261 61.3818 -63.6245 -19.0124 -140.5886 101.8422 -142.1232 96.3006 -21.2686 96.9626 -24.6136 -142.1828 61.6898 -178.9338 -58.8753 -179.2848 -59.9084 60.1502 -58.4247 60.9516 -178.9898 0.5132 121.65 -120.7976 122.1573 -116.7059 0.8465 -120.2926 0.8442 118.3966 168.5682 -70.7854 48.0974 -71.9969 48.6495 167.5323 58.9741 179.6204 -61.4968 177.1269 56.6085 -62.1155 61.2683 -59.2501 -177.9741 -68.438 171.0436 52.3196 15.0618 -104.3386 137.5752 -166.1211 74.4785 -43.6077 19.1054 -99.9118 141.3254 -161.1827 79.8 -38.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 11445 LenP2D= 37101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.10D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00278 0.00407 0.00417 0.00431 0.00587 0.00746 0.00790 0.00968 0.01154 0.01338 0.02022 0.02207 0.02548 0.03503 0.03615 0.03781 0.03810 0.04042 0.04174 0.04255 0.04358 0.04466 0.04746 0.04898 0.05247 0.05411 0.05444 0.05519 0.05546 0.05565 0.05622 0.05641 0.05676 0.05779 0.06143 0.06248 0.06813 0.07136 0.07341 0.07367 0.07390 0.07639 0.07828 0.08101 0.08586 0.10054 0.11447 0.12311 0.13488 0.14577 0.15003 0.15795 0.15902 0.15992 0.15998 0.15998 0.16000 0.16006 0.16008 0.16026 0.16043 0.16105 0.16136 0.16277 0.16414 0.16561 0.18065 0.18197 0.19750 0.22525 0.23919 0.24795 0.25005 0.25101 0.25506 0.25800 0.26107 0.26665 0.27684 0.27936 0.28655 0.28992 0.29653 0.30189 0.30590 0.31403 0.31724 0.31824 0.32205 0.32597 0.33042 0.33064 0.33313 0.33320 0.33362 0.33428 0.33445 0.33479 0.33574 0.33696 0.33756 0.33801 0.33859 0.33885 0.34011 0.34055 0.34091 0.34136 0.34164 0.34311 0.34398 0.34634 0.35590 0.41289 0.50039 0.51589 0.68293 0.82408 0.98621 RFO step: Lambda=-3.33446353D-07. 1 2 3 0.00146611 0.00000187 0.00000000 0.00000297 0.00000267 0.00000267 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.90457 2.63716 2.82631 2.63739 2.37462 2.37106 2.95555 2.97806 2.94651 2.08793 2.94482 2.89441 2.10105 2.92399 2.90880 2.09622 2.94041 2.08817 2.08710 2.08821 2.09556 2.91946 2.90925 2.08246 2.08954 2.08980 2.08973 2.09340 2.08616 2.08038 2.08790 2.08655 2.08347 2.08515 2.86267 2.85430 2.07909 2.09026 2.08218 2.08060 2.09022 2.07933 2.13097 2.04804 1.82806 2.04944 1.87528 1.96014 1.88734 1.85747 1.81386 2.01413 1.91750 1.98587 1.87328 1.85537 1.78930 2.00258 1.87604 1.98736 1.89965 1.90240 1.85855 1.95898 1.91741 1.93109 1.93942 1.85970 1.83714 1.96212 1.90225 1.96564 1.92678 1.86994 1.92666 1.88528 1.76629 1.94949 1.99065 1.93471 1.88075 1.90102 1.87143 1.96795 1.94479 1.89503 1.95498 1.93552 1.93686 1.87095 1.88413 1.87815 1.91883 1.94451 1.91718 1.90156 1.88160 1.89892 1.93023 1.94080 1.92165 1.89649 1.89196 1.88130 2.17638 1.92636 2.18010 2.14918 1.93259 2.20065 1.94373 1.89559 1.90860 1.90174 1.93095 1.88182 1.94252 1.88348 1.91917 1.88785 1.93204 1.89730 -1.16580 0.97029 3.00334 0.10504 -3.06354 -2.64293 -0.50273 1.54479 -0.08378 3.01814 -0.51884 -2.70554 1.48091 -2.70679 1.38971 -0.70703 1.48548 -0.70121 -2.79795 0.12122 -1.99438 2.22307 2.36423 0.24863 -1.81710 -1.87465 2.29293 0.22721 -1.06638 3.11887 0.90815 3.09595 0.99802 -1.21270 1.03390 -1.06403 3.00844 0.72149 2.88508 -1.27926 2.92611 -1.19348 0.92536 -1.30951 0.85408 2.97293 1.00718 -1.09133 3.05566 -1.08771 3.09697 0.96078 3.13756 1.03905 -1.09714 -0.64518 -2.79105 1.42165 -2.81886 1.31846 -0.75203 1.33829 -0.80759 -2.87807 1.10625 -3.08748 -1.00094 -3.12265 -1.03319 1.05335 -0.99813 1.09133 -3.10531 0.32550 2.46911 -1.72478 2.45882 -1.68075 0.40854 -1.76212 0.38149 2.47078 2.90202 -1.27126 0.83420 -1.25914 0.85076 2.95622 0.98168 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0.00019 0.00029 0.00031 0.00040 0.00050 0.00052 -0.00316 -0.00328 -0.00331 -0.00272 -0.00284 -0.00287 0.00111 0.00114 0.00106 0.00048 0.00051 0.00043 -0.00016 0.00011 -0.00014 0.00003 0.00004 -0.00005 0.00023 -0.00026 0.00007 0.00003 -0.00017 -0.00011 0.00001 0.00014 -0.00014 0.00003 0.00020 -0.00005 -0.00001 0.00002 -0.00003 0.00008 -0.00010 -0.00002 -0.00002 0.00005 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00009 0.00006 -0.00002 -0.00010 -0.00004 -0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00068 -0.00004 -0.00008 -0.00004 -0.00015 -0.00031 0.00029 0.00031 -0.00017 -0.00008 -0.00002 -0.00003 0.00034 0.00001 0.00028 -0.00023 0.00006 -0.00005 -0.00004 0.00000 0.00009 -0.00003 0.00017 -0.00036 0.00016 -0.00003 0.00031 -0.00016 0.00001 -0.00008 -0.00017 0.00008 0.00058 0.00013 -0.00038 -0.00008 -0.00038 0.00016 -0.00012 0.00011 0.00022 -0.00010 -0.00024 0.00016 -0.00003 0.00007 0.00002 0.00001 -0.00005 -0.00003 0.00029 -0.00020 0.00004 -0.00011 -0.00005 0.00004 0.00019 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-0.00002 0.00009 0.00015 0.00027 0.00038 0.00044 -0.00376 -0.00381 -0.00394 -0.00337 -0.00343 -0.00355 0.00005 0.00008 0.00005 -0.00064 -0.00061 -0.00064 2.90440 2.63727 2.82617 2.63742 2.37466 2.37101 2.95578 2.97780 2.94659 2.08796 2.94465 2.89429 2.10107 2.92413 2.90866 2.09624 2.94061 2.08812 2.08709 2.08823 2.09553 2.91954 2.90914 2.08244 2.08952 2.08985 2.08973 2.09338 2.08612 2.08038 2.08791 2.08647 2.08353 2.08512 2.86257 2.85427 2.07907 2.09029 2.08214 2.08061 2.09022 2.07932 2.13165 2.04800 1.82799 2.04940 1.87513 1.95984 1.88763 1.85779 1.81369 2.01405 1.91748 1.98584 1.87362 1.85538 1.78958 2.00235 1.87610 1.98731 1.89961 1.90241 1.85864 1.95895 1.91758 1.93073 1.93958 1.85967 1.83745 1.96196 1.90227 1.96556 1.92661 1.87002 1.92724 1.88541 1.76590 1.94941 1.99027 1.93487 1.88063 1.90113 1.87164 1.96785 1.94455 1.89519 1.95495 1.93559 1.93688 1.87097 1.88409 1.87813 1.91912 1.94431 1.91723 1.90145 1.88154 1.89895 1.93041 1.94054 1.92167 1.89644 1.89198 1.88137 2.17658 1.92619 2.18009 2.14907 1.93255 2.20078 1.94367 1.89551 1.90871 1.90186 1.93078 1.88192 1.94249 1.88335 1.91930 1.88791 1.93198 1.89733 -1.16464 0.97179 3.00490 0.10416 -3.06403 -2.64378 -0.50370 1.54417 -0.08402 3.01725 -0.52045 -2.70692 1.47959 -2.70790 1.38882 -0.70786 1.48410 -0.70237 -2.79904 0.12390 -1.99130 2.22610 2.36660 0.25140 -1.81439 -1.87189 2.29610 0.23031 -1.06658 3.11818 0.90762 3.09616 0.99773 -1.21283 1.03373 -1.06470 3.00793 0.72139 2.88498 -1.27946 2.92576 -1.19384 0.92491 -1.30964 0.85394 2.97269 1.00745 -1.09106 3.05599 -1.08711 3.09757 0.96143 3.13776 1.03925 -1.09689 -0.64344 -2.78933 1.42337 -2.81700 1.32030 -0.75019 1.34020 -0.80569 -2.87618 1.10559 -3.08809 -1.00152 -3.12315 -1.03364 1.05292 -0.99871 1.09080 -3.10582 0.32270 2.46628 -1.72768 2.45583 -1.68378 0.40545 -1.76527 0.37830 2.46753 2.90241 -1.27096 0.83444 -1.25800 0.85181 2.95722 0.98237 3.09219 -1.08559 3.01987 0.91125 -1.17265 0.95118 -1.15744 3.04184 -1.26693 2.90764 0.82373 0.41893 -1.67543 2.55823 -2.74933 1.43950 -0.61003 0.57486 -1.49396 2.72226 -2.60853 1.60584 -0.46113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000026 0.007344 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.946191e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 10 15 11 16 15 16 6 8 10 19 7 11 20 9 12 21 9 22 23 24 25 13 14 26 27 28 29 30 31 32 33 34 35 36 17 18 37 38 39 40 41 42 1.537 1.3955 1.4956 1.3956 1.2566 1.2547 1.564 1.5759 1.5592 1.1049 1.5583 1.5317 1.1118 1.5473 1.5393 1.1093 1.556 1.105 1.1044 1.105 1.1089 1.5449 1.5395 1.102 1.1057 1.1059 1.1058 1.1078 1.1039 1.1009 1.1049 1.1042 1.1025 1.1034 1.5149 1.5104 1.1002 1.1061 1.1018 1.101 1.1061 1.1003 -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 = -0.0001|-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 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 10 11 6 6 6 8 8 10 5 5 5 7 7 11 6 6 6 9 9 12 5 5 5 9 9 22 7 7 7 8 8 24 1 1 1 5 5 13 2 2 2 6 6 26 7 7 7 28 28 29 10 10 10 31 31 32 10 10 10 34 34 35 1 1 3 2 2 4 15 15 15 37 37 38 16 16 16 40 40 41 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 8 10 19 10 19 19 7 11 20 11 20 20 9 12 21 12 21 21 9 22 23 22 23 23 8 24 25 24 25 25 5 13 14 13 14 14 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 17 17 4 18 18 37 38 39 38 39 39 40 41 42 41 42 42 122.0957 117.3439 104.7402 117.4241 107.4454 112.3079 108.1367 106.4253 103.9266 115.4014 109.8649 113.7822 107.3313 106.3048 102.5196 114.7393 107.4893 113.8673 108.842 108.9997 106.4869 112.2412 109.8596 110.6435 111.1206 106.5529 105.2602 112.4212 108.9911 112.6231 110.3964 107.1396 110.3894 108.0186 101.2007 111.6976 114.0559 110.8507 107.7591 108.9206 107.2249 112.7553 111.4283 108.5774 112.012 110.8972 110.974 107.1976 107.9528 107.6101 109.9411 111.4121 109.8465 108.9514 107.8075 108.7998 110.5939 111.1999 110.1024 108.6607 108.4012 107.7906 124.6976 110.3724 124.9104 123.1387 110.7294 126.0882 111.3675 108.6095 109.3546 108.9619 110.6355 107.8205 111.2984 107.9155 109.9606 108.1659 110.6977 108.7073 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 10 10 16 16 16 11 11 8 8 8 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 8 8 8 19 19 19 5 5 5 11 11 11 20 20 20 5 5 5 7 7 7 20 20 20 6 6 6 12 12 12 21 21 21 6 6 6 9 9 9 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 5 5 5 14 14 14 1 1 1 5 5 5 13 13 13 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 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 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 10 10 10 15 15 11 11 11 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 5 13 14 3 17 6 26 27 4 18 7 11 20 7 11 20 7 11 20 9 22 23 9 22 23 9 22 23 1 13 14 1 13 14 1 13 14 9 12 21 9 12 21 9 12 21 2 26 27 2 26 27 2 26 27 8 24 25 8 24 25 8 24 25 28 29 30 28 29 30 28 29 30 7 24 25 7 24 25 7 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 -66.7954 55.5935 172.0788 6.0181 -175.5282 -151.4288 -28.8042 88.5099 -4.8004 172.9269 -29.7276 -155.0157 84.8501 -155.0876 79.6243 -40.5099 85.1117 -40.1764 -160.3105 6.9453 -114.2698 127.3728 135.4604 14.2453 -104.1121 -107.4094 131.3755 13.018 -61.0991 178.6983 52.0334 177.385 57.1824 -69.4824 59.2381 -60.9645 172.3706 41.3384 165.3028 -73.2961 167.654 -68.3816 53.0195 -75.0292 48.9352 170.3363 57.707 -62.5288 175.0766 -62.321 177.4432 55.0486 179.769 59.5332 -62.8614 -36.9658 -159.9154 81.4547 -161.5085 75.5419 -43.088 76.6782 -46.2713 -164.9013 63.3833 -176.8993 -57.3494 -178.9146 -59.1973 60.3526 -57.1887 62.5287 -177.9214 18.6496 141.4697 -98.8227 140.8799 -96.3001 23.4076 -100.9623 21.8578 141.5654 166.2737 -72.8381 47.7959 -72.1434 48.7448 169.3788 56.2463 177.1345 -62.2316 173.011 52.1897 -67.2126 54.4993 -66.322 174.2758 -72.605 166.5737 47.1714 24.2179 -95.7763 146.8016 -157.3323 82.6734 -34.7486 32.9341 -85.602 155.9711 -149.4209 92.043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:12,18,17,13,14,9,8,11,7,16,15,6,5,10,4,3,2,1/E:(4,5)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s2s6;s7;s10;s10;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.744023 0.000000 2.270141 3.539059 0.000000 3.891043 2.259675 3.504675 0.000000 2.457824 2.926745 3.070485 4.435877 0.000000 3.057353 2.400751 4.032664 4.082708 1.549091 0.000000 4.530679 2.893953 5.131561 5.010761 2.459717 1.553418 0.000000 3.848026 4.018235 4.272730 5.834718 1.545796 2.462097 2.481807 0.000000 4.886044 4.008452 5.373262 6.122784 2.487281 2.464946 1.544815 1.538816 0.000000 1.487644 3.979943 2.839237 4.847200 1.544596 2.610912 3.842433 2.564347 3.783988 0.000000 3.111493 1.467100 3.829517 2.709661 2.572326 1.527953 2.559810 3.807173 3.804106 3.370031 0.000000 5.583752 3.904767 6.489037 5.845438 3.799700 2.561770 1.526340 3.755911 2.555433 4.977771 3.301077 0.000000 2.438907 5.028778 2.889441 5.799212 2.550952 3.956330 4.951298 3.021225 4.516473 1.525407 4.721370 6.212196 0.000000 2.315857 4.955942 4.251851 5.784536 2.588629 3.055450 4.257370 3.240029 4.197417 1.527379 3.958691 5.006286 2.529859 0.000000 1.370308 3.584633 1.212050 3.245989 3.085801 3.773423 5.123432 4.496644 5.541530 2.506139 3.445243 6.312229 2.961053 3.643285 0.000000 4.032514 1.372339 3.352115 1.212765 3.900901 3.614985 4.264340 5.126678 5.309778 4.649869 2.431757 5.235960 5.538533 5.735566 3.436421 0.000000 2.326444 4.251968 2.430546 3.070693 4.391127 4.736454 6.157920 5.876337 6.798119 3.757055 4.026923 7.172074 4.294397 4.565609 1.487502 3.747959 0.000000 5.103718 2.333116 3.817201 2.438298 4.668042 4.634327 4.956383 5.640609 5.799165 5.553045 3.711318 6.031474 6.165241 6.813607 4.306535 1.486514 4.730188 0.000000 2.641245 2.427655 2.354089 3.865213 1.123477 2.175277 2.904711 2.181544 3.045978 2.165393 2.640433 4.368410 2.798713 3.512347 2.725626 3.185095 4.072015 3.726176 0.000000 3.171001 3.362394 4.682930 4.730136 2.193749 1.118476 2.194346 2.939997 2.938110 2.712540 2.143766 2.643552 4.165831 2.550243 4.188138 4.482864 5.011514 5.636986 3.077710 0.000000 4.919796 2.388803 5.066434 4.631700 2.908226 2.180324 1.118386 3.038419 2.180208 4.404372 2.630508 2.165308 5.406586 5.088637 5.228649 3.705133 6.226681 4.153584 2.923542 3.077230 0.000000 4.064647 4.960478 4.830560 6.636312 2.203738 3.087015 3.243799 1.103483 2.180875 2.611026 4.523564 4.260154 2.888527 2.854832 4.922005 6.047477 6.279065 6.656396 3.039567 3.195742 3.993837 0.000000 4.331605 4.373637 4.214493 6.152784 2.188134 3.336334 3.240856 1.103220 2.194491 3.105464 4.488714 4.606083 3.085415 4.040450 4.716853 5.340372 6.173161 5.582409 2.328458 3.969248 3.494609 1.765162 0.000000 5.710488 4.373188 5.831177 6.577218 3.255239 3.346443 2.191269 2.194783 1.102119 4.630496 4.494854 3.117799 5.164188 5.210288 6.188132 5.619385 7.483235 5.838845 3.514924 3.970521 2.337599 2.909676 2.339867 0.000000 5.478518 4.940754 6.259271 7.004963 3.242010 3.080225 2.199188 2.184750 1.103235 4.285614 4.508880 2.597685 5.020831 4.330267 6.312645 6.271950 7.536320 6.852331 3.997275 3.180936 3.035057 2.305247 2.922400 1.761704 0.000000 2.425394 2.111779 3.397936 2.343628 2.858808 2.200518 3.535387 4.309112 4.613835 3.139095 1.107149 4.268082 4.479628 3.692798 2.724780 2.530786 3.052588 3.955177 2.905621 2.516329 3.689153 4.890323 4.967974 5.377147 5.279263 0.000000 4.074964 2.056446 4.884356 3.080836 3.541401 2.203113 2.822014 4.601927 4.281018 4.354285 1.102474 3.051132 5.764268 4.707709 4.441372 2.914265 4.808446 4.177381 3.683452 2.536074 2.855233 5.287982 5.349640 4.937922 4.855509 1.810642 0.000000 5.731771 3.713504 6.650974 5.416935 4.289638 2.840711 2.179241 4.568831 3.511987 5.400668 3.058033 1.095756 6.748455 5.438299 6.376394 4.925494 7.037493 5.815898 4.742108 2.905349 2.503458 5.133757 5.410974 4.042800 3.671718 4.005946 2.461682 0.000000 6.564524 4.607120 7.291635 6.656299 4.584373 3.517262 2.175780 4.257162 2.817789 5.861866 4.247583 1.096244 6.979793 5.939280 7.233835 5.930387 8.150740 6.531281 5.068053 3.692475 2.515538 4.771867 4.965849 3.031900 2.736045 5.271182 3.967932 1.764111 0.000000 5.618124 4.646162 6.847550 6.439881 4.002694 2.830692 2.188958 3.884381 2.836062 4.926394 3.768871 1.095476 6.180448 4.627168 6.543923 5.961155 7.388432 6.882616 4.791805 2.475076 3.097821 4.106747 4.862337 3.595748 2.501116 4.564847 3.556657 1.767373 1.765182 0.000000 3.403983 5.678265 3.877292 6.717213 2.922982 4.330749 5.074848 2.814154 4.322609 2.185324 5.355037 6.282612 1.093918 2.799324 4.031595 6.345935 5.378482 6.902294 3.337365 4.470890 5.619290 2.377760 2.793850 4.914892 4.667858 5.270397 6.349314 6.966921 6.945571 6.167354 0.000000 2.793464 4.799939 2.292385 5.523112 2.735445 4.229824 5.110501 3.221940 4.696997 2.183311 4.819465 6.510279 1.102245 3.493855 2.802857 5.156880 4.210118 5.550811 2.530763 4.693630 5.344215 3.388164 2.964955 5.156081 5.382438 4.626839 5.911030 7.016627 7.213591 6.653365 1.772893 0.000000 2.607613 5.783538 3.210686 6.209887 3.498509 4.774687 5.910919 4.081264 5.554779 2.177510 5.389460 7.102417 1.096410 2.808304 3.080093 6.135093 4.166403 6.822262 3.725492 4.845227 6.391502 3.833346 4.172023 6.245504 5.994329 4.948071 6.414773 7.574366 7.928934 6.995751 1.767310 1.763847 0.000000 3.312195 5.507807 5.014557 6.634045 2.873113 3.359543 4.223679 2.967742 3.843234 2.178445 4.555295 4.877590 2.864393 1.094850 4.577518 6.443179 5.610916 7.431758 3.912208 2.807600 5.163809 2.267039 3.800281 4.845048 3.745799 4.507277 5.240130 5.490817 5.691845 4.372441 2.701212 3.857840 3.277274 0.000000 2.519476 4.689168 4.636729 5.449043 2.858425 2.735224 4.009798 3.680157 4.296496 2.180435 3.461389 4.504743 3.483894 1.098566 3.867024 5.499840 4.558609 6.725952 3.795219 1.945616 4.876930 3.459137 4.620208 5.369235 4.386235 3.183191 4.017690 4.773293 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3.481441 0.000000 2.390428 4.340234 2.460208 3.304585 4.550419 4.917306 6.345729 6.061682 6.985149 3.860616 4.230989 7.354188 4.377086 4.700939 1.514858 3.838401 0.000000 5.100619 2.391971 3.640902 2.467447 4.821192 4.750910 5.175879 5.900702 6.243545 5.607948 3.786209 6.035895 6.203933 6.905018 4.225113 1.510431 4.652986 0.000000 2.726045 2.500844 2.451079 4.173981 1.104888 2.168646 2.877738 2.188228 3.137275 2.150871 2.703850 4.348826 2.770257 3.506959 2.842928 3.397303 4.256599 3.917127 0.000000 3.304747 3.390764 4.771368 4.802083 2.205463 1.111830 2.167219 2.935768 2.744135 2.807780 2.130334 2.747937 4.268570 2.706885 4.301400 4.527292 5.218795 5.724780 3.073563 0.000000 4.942223 2.575507 4.962494 4.885506 2.764943 2.167458 1.109269 2.826480 2.175613 4.304318 2.756202 2.170625 5.228518 5.057910 5.235739 3.925482 6.385062 4.433681 2.745254 3.066116 0.000000 4.152363 5.097934 4.937011 6.898029 2.241173 3.213699 3.350897 1.105010 2.203301 2.637138 4.646358 4.581731 2.844393 2.868596 5.012044 6.246660 6.421124 6.869169 3.005841 3.339514 3.875073 0.000000 4.496735 4.388563 4.418036 6.398433 2.210407 3.285159 3.074085 1.104444 2.208937 3.218286 4.473540 4.518990 3.247979 4.108128 4.902627 5.496773 6.394045 5.776313 2.307265 3.929559 3.056049 1.770944 0.000000 5.924403 4.858670 6.264909 7.124067 3.410594 3.405444 2.218008 2.228238 1.105032 4.714490 4.694199 3.003882 5.283154 5.089899 6.541236 6.214800 7.895450 6.658903 3.824667 3.814192 2.465379 2.821547 2.410604 0.000000 5.251833 4.986451 6.257124 6.994815 3.091343 2.825624 2.177296 2.203078 1.108923 4.042932 4.288734 2.707585 4.899871 3.908734 6.190288 6.346891 7.429120 7.146171 3.942780 2.694341 3.076348 2.369681 3.049106 1.781307 0.000000 2.561265 2.126055 3.504636 2.426013 2.935077 2.205919 3.556770 4.391954 4.620775 3.233173 1.101991 4.207136 4.605072 3.800921 2.876009 2.564914 3.314963 4.001429 3.033314 2.494964 3.792507 5.017649 5.033653 5.566950 4.978453 0.000000 4.192547 2.106884 4.911915 3.107635 3.570307 2.192281 2.825862 4.625517 4.249787 4.419937 1.105737 2.900084 5.834504 4.825798 4.545771 2.942120 5.049697 4.271073 3.733603 2.499720 3.047040 5.404191 5.282222 5.043226 4.580134 1.792607 0.000000 5.919853 3.532200 6.571004 5.211680 4.352837 2.923146 2.206427 4.651705 3.551031 5.586854 2.981722 1.105875 6.895901 5.814477 6.434056 4.688885 7.210122 5.622425 4.671796 3.130988 2.518840 5.449779 5.266193 3.981655 3.758999 3.955933 2.333318 0.000000 6.719187 4.614448 7.298777 6.648154 4.632253 3.560495 2.192385 4.306667 2.850413 5.989608 4.228813 1.105839 7.086072 6.163459 7.325984 5.922330 8.343497 6.620189 5.035302 3.763753 2.536535 5.020589 4.805883 2.852249 2.986958 5.251863 3.900161 1.780167 0.000000 5.816976 4.549556 6.935010 6.274315 4.149287 2.861961 2.194821 4.111928 2.861344 5.181643 3.612363 1.107777 6.477414 4.998768 6.667389 5.826872 7.561322 6.860267 4.842212 2.547358 3.100686 4.604293 4.950835 3.427587 2.538739 4.412278 3.245519 1.790347 1.786416 0.000000 3.450407 5.703021 4.028968 6.953865 2.914306 4.359231 5.065193 2.812549 4.298594 2.183752 5.399565 6.440774 1.103946 2.754175 4.109872 6.472019 5.467460 6.987738 3.289416 4.534238 5.393493 2.269314 2.953335 4.930358 4.560225 5.364408 6.386183 7.117410 7.041312 6.490323 0.000000 2.858339 4.794456 2.439037 5.791899 2.749179 4.259804 5.100952 3.263655 4.770473 2.200116 4.872779 6.587861 1.100888 3.505638 2.890446 5.276640 4.305000 5.581525 2.502916 4.764815 5.119725 3.324584 3.120166 5.384840 5.345819 4.759016 5.962745 7.047943 7.245383 6.870108 1.794448 0.000000 2.629411 5.794461 3.348419 6.438151 3.517236 4.834167 5.939681 4.117225 5.555265 2.183230 5.461567 7.277053 1.104871 2.801355 3.132199 6.230699 4.214981 6.824294 3.714945 4.955867 6.239730 3.786699 4.345852 6.342110 5.814434 5.076190 6.496393 7.754195 8.052993 7.300918 1.784787 1.793504 0.000000 3.375258 5.537525 5.129157 6.781018 2.820942 3.377820 4.204183 2.871214 3.587135 2.187478 4.584679 5.114829 2.898242 1.104156 4.655130 6.522316 5.745693 7.506032 3.840641 2.875089 5.021225 2.232695 3.800171 4.534470 3.247143 4.547843 5.268450 5.818160 5.854675 4.746616 2.678538 3.871111 3.322733 0.000000 2.536297 4.825968 4.729912 5.603314 2.921081 2.906754 4.181242 3.737111 4.222956 2.193911 3.613003 4.886074 3.495500 1.102526 3.912187 5.627195 4.661373 6.847863 3.846127 2.183292 5.001088 3.569708 4.719969 5.313584 3.969518 3.279159 4.194728 5.282541 5.850935 4.480347 3.815375 4.356819 3.737438 1.792692 0.000000 2.655799 5.900935 4.695733 6.556287 3.544220 4.205767 5.425952 4.162834 5.114888 2.180663 4.962377 6.381485 2.686682 1.103412 3.940590 6.560716 4.733504 7.591411 4.319788 3.750687 6.120770 3.663224 4.935824 6.108036 4.929514 4.521521 5.738855 6.876182 7.260938 6.048084 2.928020 3.735494 2.497945 1.790492 1.782269 0.000000 2.466520 5.059625 3.317016 4.050587 4.918812 5.224793 6.741953 6.399943 7.308652 3.975670 4.647538 7.665593 4.549845 4.470076 2.172495 4.698536 1.100206 5.661487 4.853494 5.297824 6.946423 6.609691 6.864619 8.292161 7.601081 3.625222 5.393086 7.558025 8.703044 7.716750 5.594041 4.719836 4.201147 5.565846 4.348036 4.313790 0.000000 2.937020 3.868684 2.928776 2.373636 4.765482 4.812967 6.183860 6.330296 7.048418 4.376538 3.816936 7.038712 5.129146 5.196031 2.141897 3.159533 1.106119 4.101191 4.430225 5.156183 6.164552 6.826938 6.693725 7.945014 7.517015 2.893372 4.475876 6.736740 8.034332 7.298324 6.191503 5.023652 5.126115 6.216725 4.965075 5.391738 1.795780 0.000000 3.265792 5.036953 2.671673 3.870890 5.322947 5.843610 7.204291 6.769691 7.795936 4.624087 5.161245 8.285203 4.837144 5.570726 2.148301 4.355577 1.101842 4.864411 4.878520 6.230905 7.134974 7.126061 6.960642 8.645468 8.312247 4.317721 5.998428 8.137164 9.235508 8.558869 5.939820 4.589996 4.574353 6.591762 5.653048 5.511362 1.810789 1.784244 0.000000 5.697123 2.507853 4.299949 3.300098 4.912142 4.775165 4.857446 5.748734 5.913467 5.947808 3.995441 5.656216 6.536490 7.234599 4.975796 2.168342 5.596190 1.101009 4.015201 5.816612 3.955383 6.791004 5.531312 6.165879 6.878475 4.479382 4.377362 5.268877 6.079223 6.592627 7.187156 5.896023 7.287654 7.695679 7.200825 8.022148 6.576563 5.084336 5.864816 0.000000 4.769489 2.845752 2.913145 2.986407 4.623045 4.910732 5.437724 5.680458 6.283044 5.247377 4.164735 6.513044 5.591820 6.662454 3.737614 2.129017 4.290089 1.106099 3.606496 5.900150 4.722413 6.576178 5.438075 6.699964 7.217057 4.265054 4.866478 6.259228 7.106691 7.299725 6.398109 4.846132 6.163283 7.276744 6.767665 7.257825 5.355855 3.978209 4.340832 1.787466 0.000000 5.872551 3.302132 4.388541 2.666479 5.858427 5.713007 6.169839 6.988550 7.304795 6.548004 4.593140 6.907481 7.140709 7.813373 4.891670 2.151011 5.020656 1.100334 4.975469 6.630158 5.436677 7.945712 6.873897 7.720468 8.184403 4.687876 4.942001 6.375163 7.490204 7.722418 7.978998 6.507585 7.674440 8.478448 7.695830 8.445931 6.033409 4.341557 5.099093 1.810889 1.793016 0.000000 0.4764175 0.3865389 0.2618410 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= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 12246 NPrTT= 61176 LenC2= 11404 LenP2D= 36766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.16D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.205153641585 -847.380784267219 -0.175630625634 -847.533939591678 -0.153155324459 -846.476390801593 1.057548790085 -847.593894084283 -1.117503282690 -847.701747901727 -0.107853817444 -847.707511981287 -0.005764079561 -847.707770432379 -0.000258451092 -847.707789824059 -0.000019391680 -847.707819586548 -0.000029762488 -847.707818530200 0.000001056348 -847.707820297875 -0.000001767675 -847.707820404328 -0.000000106453 -847.707820434459 -0.000000030132 -847.707820435156 -0.000000000697 -847.707820435256 -0.000000000100 -847.707820435295 -0.000000000039 -847.707820435 17 8.445116601852e+02 -5.049357304233e+03 1.822298093880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.98925683e-01 3.30923027e-01 7.00662845e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001544483 -0.002880029 0.023467241 -0.012729211 0.007399606 -0.010114495 0.012209957 0.005584024 -0.067445184 0.038661943 -0.028568474 0.041368463 0.006723532 0.000559810 -0.005758151 -0.002106959 0.001433024 0.003435321 0.002512824 0.002301969 -0.001353543 -0.004191274 -0.006007935 -0.007580520 -0.003719570 0.005532912 -0.004199251 -0.001244512 -0.000922732 -0.000641633 -0.002287618 -0.002196346 0.008280391 0.002818603 0.005509811 -0.000841883 0.000618034 -0.005081299 -0.012838242 -0.005883893 0.002041166 0.002982170 -0.000418873 -0.006666136 0.048193727 -0.022289690 0.025041539 -0.032509512 0.021129536 -0.002733279 0.011107151 0.009823877 0.002050854 -0.018739584 -0.009357160 -0.000269402 0.006855231 0.002249949 0.004202834 -0.005308601 -0.004070340 -0.003896715 0.004487048 -0.001044780 -0.001002154 0.001020172 -0.000716409 -0.001402830 -0.000744685 -0.000526372 0.001677363 -0.001642752 -0.001090770 0.001047979 0.002903402 -0.001462701 0.005082422 0.000823686 -0.002326085 -0.000354069 0.005042553 0.005461159 0.003028675 0.004379451 -0.002302916 0.005556509 -0.002713866 -0.005175016 -0.004470263 0.003765742 -0.006883675 0.001919472 0.000370844 -0.000925769 0.001536132 0.000553498 -0.000123398 -0.004504185 0.005029229 -0.006086395 0.001289558 -0.001614345 0.001095020 0.000739003 0.001933979 0.000628762 -0.004738288 -0.001255431 -0.003684827 -0.000361415 -0.000621923 -0.003404292 -0.002808713 -0.002862352 0.000902490 -0.001840454 -0.003435089 -0.001626152 -0.000191951 0.002921114 0.000177680 -0.001433869 0.001761024 0.002209776 -0.001204122 0.001539603 0.067445184 0.011474135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.725264362148 -847.725322953543 -0.000058591395 -847.725322694369 0.000000259174 -847.725323214934 -0.000000520564 -847.725323408080 -0.000000193146 -847.725323424229 -0.000000016150 -847.725323425101 -0.000000000872 -847.725323425147 -0.000000000046 -847.725323425149 -0.000000000002 -847.725323425 9 8.435521912649e+02 -4.996984614838e+03 1.796724000698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 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 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 -18.798753 -18.793198 -18.754566 -18.750746 -10.025651 -10.022964 -9.971807 -9.946225 -9.904690 -9.900074 -9.898814 -9.897479 -9.893208 -9.891649 -9.890089 -9.889597 -9.884857 -9.883594 -1.000265 -0.991287 -0.923247 -0.918401 -0.774135 -0.730451 -0.698235 -0.671337 -0.662810 -0.660199 -0.627574 -0.606944 -0.580539 -0.557287 -0.523831 -0.509034 -0.482030 -0.463027 -0.439663 -0.431815 -0.429820 -0.421102 -0.412985 -0.403681 -0.400666 -0.393158 -0.387121 -0.382764 -0.377441 -0.367136 -0.358731 -0.357911 -0.354000 -0.344728 -0.340487 -0.332732 -0.331752 -0.323820 -0.318480 -0.313854 -0.311803 -0.303078 -0.293537 -0.284395 -0.278840 -0.273506 -0.270790 -0.266907 -0.249490 -0.242734 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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 -18.79875 -18.79320 -18.75457 -18.75075 -10.02565 -10.02296 -9.97181 -9.94622 -9.90469 -9.90007 -9.89881 -9.89748 -9.89321 -9.89165 -9.89009 -9.88960 -9.88486 -9.88359 -1.00027 -0.99129 -0.92325 -0.91840 -0.77414 -0.73045 -0.69824 -0.67134 -0.66281 -0.66020 -0.62757 -0.60694 -0.58054 -0.55729 -0.52383 -0.50903 -0.48203 -0.46303 -0.43966 -0.43181 -0.42982 -0.42110 -0.41298 -0.40368 -0.40067 -0.39316 -0.38712 -0.38276 -0.37744 -0.36714 -0.35873 -0.35791 -0.35400 -0.34473 -0.34049 -0.33273 -0.33175 -0.32382 -0.31848 -0.31385 -0.31180 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-0.28294 0.16906 0.23443 -0.00557 0.00312 -0.17020 0.08284 0.19363 0.06073 -0.06660 -0.01981 -0.05522 -0.18768 0.05411 -0.07900 -0.10693 -0.07143 0.03008 -0.00167 0.00402 -0.00483 -0.00388 -0.12823 -0.01557 -0.00284 0.00717 -0.00131 0.01345 0.00034 0.00931 -0.00526 -0.02725 -0.01007 0.01889 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13243 0.85924 0.94818 0.91949 0.98376 1.23196 1.19086 0.17326 0.46705 0.39304 1.13240 0.85929 0.95046 0.89673 1.03825 1.23807 1.13962 0.21619 0.44894 0.34937 1.13251 0.85918 0.96943 0.87496 1.29265 1.04333 1.04687 0.44886 0.38596 0.22711 1.13252 0.85918 0.97133 0.87055 1.22224 1.02782 1.13117 0.40543 0.37291 0.28902 1.17432 0.81399 0.71796 0.62488 0.89694 0.84167 0.88076 0.10181 -0.01877 0.10547 1.17433 0.81398 0.72221 0.60122 0.86258 0.86280 0.89475 0.02276 0.05755 0.10214 1.17434 0.81410 0.72234 0.56145 0.87075 0.85782 0.88384 0.05905 0.01930 0.09379 1.17430 0.81419 0.72100 0.64908 0.86691 0.87257 0.91220 0.12565 0.11768 0.21931 1.17431 0.81417 0.72289 0.63654 0.88269 0.86051 0.90914 0.13565 0.11366 0.23430 1.17462 0.81381 0.75107 0.51434 0.67840 0.90047 0.87644 -0.01353 0.02642 -0.02158 1.17441 0.81404 0.74370 0.66735 0.85415 0.97785 0.75299 0.07272 0.23950 0.07555 1.17425 0.81430 0.72401 0.70510 0.91643 0.89321 0.89795 0.24283 0.18938 0.20664 1.17422 0.81426 0.72355 0.71298 0.92971 0.88554 0.90755 0.22135 0.17540 0.19980 1.17422 0.81423 0.72458 0.71015 0.90283 0.93139 0.88680 0.19545 0.24246 0.17441 1.17470 0.81394 0.81520 0.22987 0.83684 0.72520 0.85625 0.04362 0.14050 0.04991 1.17470 0.81401 0.81662 0.21308 0.78822 0.72050 0.90948 0.06295 0.13822 0.02730 1.17416 0.81430 0.72425 0.73666 0.89288 0.93929 0.91761 0.17383 0.22342 0.19065 1.17416 0.81433 0.72693 0.71829 0.93639 0.94528 0.86676 0.20332 0.22300 0.15625 0.51250 0.18135 0.51427 0.28157 0.51509 0.24437 0.51737 0.28549 0.51652 0.25654 0.51524 0.26890 0.51423 0.28495 0.51064 0.22713 0.51510 0.26122 0.51202 0.26789 0.51057 0.26778 0.51029 0.28363 0.51117 0.26942 0.50764 0.22606 0.50874 0.26830 0.51022 0.27480 0.51070 0.25708 0.50981 0.25959 0.50653 0.25397 0.49682 0.20756 0.50449 0.25899 0.50551 0.25401 0.49889 0.22491 0.50544 0.25567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.299263 -0.269328 -0.280852 -0.282179 -0.139024 -0.114306 -0.056762 -0.472895 -0.483858 0.299538 -0.372264 -0.764094 -0.744363 -0.756513 0.313968 0.334932 -0.787044 -0.764721 0.306155 0.204159 0.240538 0.197139 0.226940 0.215858 0.200814 0.262224 0.223686 0.220090 0.221645 0.206086 0.219410 0.266298 0.222960 0.214983 0.232224 0.230597 0.239500 0.295622 0.236525 0.240486 0.276200 0.238893 0.00000 -1.06650544e+00 1.65592470e-01 3.07850934e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7108 0.4209 0.0782 2.7444 -110.4002 -106.2065 -110.2436 0.8171 -3.9283 -3.8388 -1.4501 2.7436 -1.2935 0.8171 -3.9283 -3.8388 -3.5336 -12.4343 1.1193 9.8464 -8.8631 -20.6726 2.8200 8.7946 6.1037 -12.4599 -2979.0395 -2441.5321 -732.4851 131.0042 -53.6554 122.5390 7.3216 39.4498 23.9302 -861.4378 -607.1054 -542.5525 -30.8750 31.5575 51.5393 0 -847.7253234 8.801E-9 3.031E-5 -1.0781354,2.039811,-0.9616755,0.6074892,-2.9206235,-2.8540588 C01 [X(C14H24O4)] -1.0665054 0.1655925 0.0307851 @ -0.000081736 -0.000059400 0.000000723 -0.000045444 -0.000033922 -0.000008960 0.000062597 0.000024417 -0.000035714 -0.000027448 -0.000001436 -0.000006581 -0.000085111 -0.000012495 -0.000076677 0.000078298 0.000118931 0.000056417 -0.000021219 -0.000014404 0.000045678 0.000018019 -0.000075748 0.000022815 -0.000004907 0.000038698 -0.000017590 0.000084041 0.000000366 0.000033840 0.000014873 -0.000036105 -0.000023002 0.000000715 -0.000039053 -0.000025423 -0.000088707 0.000002659 0.000001125 -0.000015246 0.000001041 -0.000043658 0.000047360 0.000000624 0.000050985 0.000040397 0.000023283 0.000012718 -0.000029921 -0.000005218 -0.000034990 0.000008755 -0.000013591 0.000012875 0.000023233 0.000024727 0.000004113 0.000015850 -0.000005084 0.000025130 0.000007463 0.000012631 -0.000021764 0.000000508 0.000038960 -0.000008800 -0.000004134 -0.000008871 0.000003305 0.000007871 -0.000005638 -0.000011649 0.000015236 -0.000016202 0.000009800 -0.000024422 0.000000595 -0.000013417 -0.000030496 -0.000003372 0.000008404 0.000008414 0.000002572 0.000006060 0.000004117 -0.000001029 0.000005085 0.000007272 0.000004463 -0.000006769 0.000016885 -0.000020378 -0.000016553 -0.000009633 0.000011201 0.000010166 -0.000017280 0.000000213 -0.000000108 0.000028107 -0.000007383 0.000019536 0.000019406 0.000023720 0.000004608 -0.000008570 0.000013702 0.000000379 0.000003121 0.000013886 -0.000002579 0.000026511 0.000019782 -0.000005848 -0.000028169 -0.000013110 0.000034238 0.000010215 0.000005385 0.000003045 -0.000018249 -0.000004686 -0.000001108 -0.000008573 -0.000004731 -0.000009853 232.1473999999999 AuxInfo=1/0/N:12,18,17,13,14,9,8,11,7,16,15,6,5,10,4,3,2,1/E:(4,5)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s2s6;s7;s10;s10;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000284618 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:12,18,17,13,14,9,8,11,7,16,15,6,5,10,4,3,2,1/E:(4,5)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s2s6;s7;s10;s10;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17375.inp" -scrdir="/scratch/" chk=000284618-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 000284618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000080 0.075383 0.026686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.071247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1508.9831155257 228 528 228 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:12,18,17,13,14,9,8,11,7,16,15,6,5,10,4,3,2,1/E:(4,5)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s2s6;s7;s10;s10;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.780352 0.000000 2.350102 3.438224 0.000000 4.065437 2.331672 3.664750 0.000000 2.542357 2.990566 3.170517 4.658406 0.000000 3.161372 2.445460 4.080565 4.196619 1.564009 0.000000 4.630789 3.003342 5.168310 5.156634 2.459210 1.558332 0.000000 3.956002 4.138453 4.431775 6.098095 1.575923 2.486746 2.466308 0.000000 4.943540 4.234638 5.557699 6.386013 2.509280 2.422385 1.547309 1.555999 0.000000 1.537029 4.009842 2.942363 5.041750 1.559227 2.669020 3.880859 2.603877 3.766165 0.000000 3.214247 1.495617 3.852892 2.784206 2.616723 1.531656 2.588320 3.864531 3.832706 3.432009 0.000000 5.752689 3.844452 6.499921 5.767726 3.874950 2.608720 1.539271 3.859727 2.586680 5.145426 3.229300 0.000000 2.493639 5.046331 3.023330 6.038889 2.568870 4.012347 4.972439 3.059886 4.538663 1.544910 4.789461 6.370511 0.000000 2.377356 5.038918 4.373194 5.974110 2.599663 3.154928 4.329063 3.228197 4.063226 1.539508 4.064506 5.290689 2.539672 0.000000 1.395523 3.577230 1.256595 3.441518 3.183461 3.859925 5.211308 4.632520 5.674493 2.566969 3.533306 6.403775 3.031653 3.722752 0.000000 4.104745 1.395646 3.330817 1.254709 4.049840 3.690646 4.397512 5.337459 5.598801 4.747318 2.470276 5.154038 5.651032 5.854528 3.481440 0.000000 2.390427 4.340234 2.460207 3.304586 4.550418 4.917306 6.345728 6.061681 6.985149 3.860615 4.230989 7.354187 4.377086 4.700939 1.514857 3.838401 0.000000 5.100619 2.391971 3.640902 2.467447 4.821191 4.750910 5.175879 5.900702 6.243545 5.607947 3.786209 6.035895 6.203933 6.905019 4.225112 1.510431 4.652986 0.000000 2.726046 2.500843 2.451079 4.173980 1.104887 2.168646 2.877738 2.188228 3.137275 2.150871 2.703850 4.348825 2.770257 3.506960 2.842928 3.397303 4.256598 3.917126 0.000000 3.304747 3.390765 4.771368 4.802083 2.205464 1.111831 2.167219 2.935768 2.744135 2.807779 2.130335 2.747938 4.268571 2.706885 4.301400 4.527292 5.218794 5.724780 3.073563 0.000000 4.942223 2.575506 4.962493 4.885506 2.764944 2.167458 1.109270 2.826480 2.175613 4.304318 2.756203 2.170625 5.228518 5.057911 5.235739 3.925481 6.385062 4.433681 2.745254 3.066118 0.000000 4.152363 5.097935 4.937011 6.898029 2.241173 3.213700 3.350897 1.105011 2.203301 2.637138 4.646359 4.581731 2.844393 2.868596 5.012045 6.246660 6.421124 6.869169 3.005841 3.339515 3.875074 0.000000 4.496735 4.388563 4.418036 6.398433 2.210407 3.285159 3.074085 1.104444 2.208937 3.218287 4.473540 4.518989 3.247979 4.108128 4.902628 5.496772 6.394045 5.776313 2.307266 3.929559 3.056049 1.770944 0.000000 5.924403 4.858669 6.264909 7.124067 3.410595 3.405444 2.218008 2.228239 1.105032 4.714491 4.694199 3.003881 5.283154 5.089899 6.541236 6.214799 7.895449 6.658902 3.824667 3.814193 2.465379 2.821547 2.410603 0.000000 5.251834 4.986450 6.257124 6.994815 3.091344 2.825624 2.177296 2.203078 1.108922 4.042932 4.288735 2.707584 4.899871 3.908735 6.190288 6.346891 7.429120 7.146171 3.942781 2.694342 3.076349 2.369681 3.049106 1.781307 0.000000 2.561265 2.126055 3.504636 2.426013 2.935077 2.205920 3.556770 4.391954 4.620776 3.233172 1.101991 4.207136 4.605072 3.800921 2.876009 2.564914 3.314962 4.001429 3.033314 2.494965 3.792508 5.017649 5.033653 5.566950 4.978453 0.000000 4.192548 2.106884 4.911914 3.107634 3.570307 2.192281 2.825863 4.625517 4.249787 4.419936 1.105737 2.900085 5.834504 4.825798 4.545771 2.942120 5.049697 4.271074 3.733603 2.499720 3.047041 5.404191 5.282222 5.043226 4.580134 1.792607 0.000000 5.919853 3.532200 6.571004 5.211680 4.352837 2.923145 2.206426 4.651704 3.551031 5.586854 2.981722 1.105875 6.895901 5.814477 6.434056 4.688884 7.210122 5.622425 4.671796 3.130988 2.518840 5.449779 5.266192 3.981655 3.758998 3.955934 2.333318 0.000000 6.719187 4.614448 7.298777 6.648154 4.632253 3.560494 2.192385 4.306667 2.850413 5.989608 4.228813 1.105838 7.086071 6.163459 7.325984 5.922330 8.343496 6.620189 5.035302 3.763753 2.536536 5.020590 4.805882 2.852249 2.986958 5.251863 3.900161 1.780166 0.000000 5.816976 4.549555 6.935009 6.274315 4.149288 2.861961 2.194820 4.111927 2.861344 5.181642 3.612363 1.107778 6.477414 4.998768 6.667389 5.826871 7.561321 6.860267 4.842212 2.547358 3.100687 4.604293 4.950835 3.427587 2.538739 4.412279 3.245519 1.790347 1.786416 0.000000 3.450407 5.703021 4.028969 6.953866 2.914306 4.359231 5.065192 2.812549 4.298594 2.183753 5.399566 6.440774 1.103946 2.754175 4.109872 6.472018 5.467460 6.987737 3.289416 4.534238 5.393493 2.269314 2.953335 4.930358 4.560225 5.364408 6.386183 7.117410 7.041312 6.490322 0.000000 2.858339 4.794456 2.439037 5.791899 2.749179 4.259804 5.100951 3.263654 4.770472 2.200117 4.872779 6.587860 1.100887 3.505638 2.890447 5.276640 4.304999 5.581524 2.502916 4.764815 5.119725 3.324584 3.120166 5.384840 5.345819 4.759016 5.962745 7.047943 7.245383 6.870107 1.794447 0.000000 2.629411 5.794461 3.348419 6.438152 3.517235 4.834167 5.939680 4.117225 5.555265 2.183231 5.461567 7.277053 1.104871 2.801355 3.132199 6.230699 4.214981 6.824294 3.714946 4.955867 6.239730 3.786699 4.345852 6.342110 5.814434 5.076190 6.496393 7.754195 8.052992 7.300918 1.784787 1.793504 0.000000 3.375258 5.537525 5.129157 6.781018 2.820942 3.377821 4.204182 2.871214 3.587135 2.187478 4.584679 5.114829 2.898242 1.104155 4.655131 6.522316 5.745692 7.506031 3.840641 2.875089 5.021226 2.232695 3.800171 4.534471 3.247144 4.547843 5.268450 5.818160 5.854675 4.746616 2.678537 3.871110 3.322732 0.000000 2.536297 4.825968 4.729913 5.603314 2.921081 2.906755 4.181241 3.737110 4.222956 2.193911 3.613004 4.886073 3.495500 1.102526 3.912188 5.627195 4.661373 6.847863 3.846127 2.183292 5.001088 3.569708 4.719969 5.313584 3.969518 3.279159 4.194728 5.282540 5.850934 4.480347 3.815375 4.356819 3.737439 1.792692 0.000000 2.655799 5.900935 4.695734 6.556288 3.544220 4.205767 5.425951 4.162833 5.114888 2.180664 4.962377 6.381484 2.686683 1.103411 3.940591 6.560716 4.733504 7.591412 4.319789 3.750687 6.120770 3.663223 4.935824 6.108036 4.929514 4.521521 5.738854 6.876181 7.260937 6.048083 2.928021 3.735495 2.497946 1.790491 1.782269 0.000000 2.466519 5.059625 3.317017 4.050588 4.918811 5.224793 6.741953 6.399942 7.308652 3.975670 4.647538 7.665593 4.549845 4.470075 2.172495 4.698537 1.100207 5.661487 4.853494 5.297823 6.946424 6.609691 6.864620 8.292161 7.601081 3.625221 5.393086 7.558025 8.703043 7.716750 5.594041 4.719836 4.201147 5.565845 4.348036 4.313790 0.000000 2.937021 3.868685 2.928776 2.373637 4.765481 4.812967 6.183860 6.330296 7.048418 4.376538 3.816935 7.038712 5.129147 5.196032 2.141897 3.159533 1.106119 4.101191 4.430225 5.156184 6.164552 6.826938 6.693725 7.945014 7.517016 2.893372 4.475876 6.736740 8.034332 7.298325 6.191503 5.023653 5.126115 6.216725 4.965075 5.391739 1.795780 0.000000 3.265793 5.036954 2.671674 3.870890 5.322947 5.843611 7.204292 6.769691 7.795937 4.624087 5.161245 8.285203 4.837144 5.570727 2.148302 4.355577 1.101843 4.864411 4.878520 6.230906 7.134974 7.126062 6.960643 8.645469 8.312248 4.317721 5.998428 8.137165 9.235509 8.558870 5.939821 4.589997 4.574353 6.591762 5.653049 5.511362 1.810789 1.784245 0.000000 5.697123 2.507853 4.299949 3.300098 4.912142 4.775165 4.857446 5.748734 5.913467 5.947807 3.995440 5.656215 6.536490 7.234599 4.975795 2.168341 5.596189 1.101008 4.015201 5.816613 3.955382 6.791004 5.531311 6.165878 6.878475 4.479381 4.377362 5.268877 6.079223 6.592627 7.187155 5.896023 7.287654 7.695679 7.200825 8.022148 6.576563 5.084336 5.864816 0.000000 4.769489 2.845752 2.913145 2.986406 4.623044 4.910732 5.437724 5.680458 6.283044 5.247377 4.164734 6.513044 5.591821 6.662454 3.737613 2.129016 4.290089 1.106098 3.606496 5.900150 4.722412 6.576179 5.438075 6.699964 7.217057 4.265054 4.866478 6.259227 7.106690 7.299725 6.398109 4.846132 6.163283 7.276744 6.767665 7.257826 5.355855 3.978208 4.340832 1.787466 0.000000 5.872551 3.302132 4.388541 2.666479 5.858427 5.713007 6.169839 6.988550 7.304795 6.548004 4.593140 6.907481 7.140709 7.813373 4.891669 2.151011 5.020656 1.100335 4.975469 6.630159 5.436677 7.945713 6.873897 7.720468 8.184403 4.687876 4.942001 6.375163 7.490204 7.722418 7.978998 6.507585 7.674440 8.478448 7.695831 8.445931 6.033409 4.341557 5.099094 1.810889 1.793016 0.000000 C14H24O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:12,18,17,13,14,9,8,11,7,16,15,6,5,10,4,3,2,1/E:(4,5)/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s5;s2s6;s7;s10;s10;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4764175 0.3865389 0.2618410 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= 12246 NPrTT= 61176 LenC2= 11404 LenP2D= 36766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.16D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.225707480797 -847.389609376213 -0.163901895417 -847.473593202613 -0.083983826400 -846.774095172425 0.699498030189 -847.667305649486 -0.893210477061 -847.723050949674 -0.055745300188 -847.725014927833 -0.001963978159 -847.725106562688 -0.000091634854 -847.725144672386 -0.000038109698 -847.725153549198 -0.000008876812 -847.725295668527 -0.000142119329 -847.725296116619 -0.000000448092 -847.725296074964 0.000000041655 -847.725296291110 -0.000000216146 -847.725296329994 -0.000000038884 -847.725296330849 -0.000000000855 -847.725296330931 -0.000000000081 -847.725296330939 -0.000000000008 -847.725296330926 0.000000000013 -847.725296331 19 8.435522598948e+02 -4.996984615548e+03 1.796723943797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791220. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.80D+02 4.16D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 5.57D+01 1.84D+00. 126 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.27D-01 3.07D-02. 126 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.16D-05 3.27D-04. 59 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.95D-09 4.03D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.21D-13 3.66D-08. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.33D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 567 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.470 -1.291 152.709 -1.021 -1.779 142.151 283.590 -7.672 224.383 -6.168 -15.025 274.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3934.100S 2018-03-29T16:46:08.000+02:00 -18.79875 -18.79321 -18.75459 -18.75074 -10.02566 -10.02295 -9.97181 -9.94623 -9.90468 -9.90007 -9.89881 -9.89747 -9.89321 -9.89165 -9.89009 -9.88959 -9.88486 -9.88359 -1.00027 -0.99129 -0.92325 -0.91840 -0.77413 -0.73045 -0.69824 -0.67134 -0.66281 -0.66020 -0.62758 -0.60694 -0.58054 -0.55729 -0.52383 -0.50903 -0.48203 -0.46303 -0.43966 -0.43181 -0.42982 -0.42110 -0.41299 -0.40368 -0.40067 -0.39316 -0.38712 -0.38277 -0.37744 -0.36714 -0.35873 -0.35791 -0.35400 -0.34473 -0.34049 -0.33273 -0.33176 -0.32382 -0.31848 -0.31386 -0.31180 -0.30308 -0.29354 -0.28439 -0.27884 -0.27350 -0.27079 -0.26691 -0.24949 -0.24274 -0.22289 -0.21386 -0.04200 -0.03773 0.04386 0.05055 0.07029 0.07970 0.08423 0.10021 0.10561 0.10964 0.11689 0.11980 0.12569 0.12692 0.13223 0.13580 0.14087 0.14456 0.14797 0.15348 0.15504 0.16109 0.16198 0.16719 0.17008 0.17156 0.17722 0.18086 0.18501 0.18779 0.19324 0.19895 0.19997 0.20880 0.21415 0.22070 0.22615 0.23172 0.24002 0.24220 0.24865 0.26173 0.26754 0.26911 0.27598 0.28264 0.28626 0.29054 0.30141 0.30396 0.31679 0.32044 0.32480 0.32929 0.33262 0.34510 0.35645 0.36208 0.37147 0.38397 0.38431 0.39448 0.40593 0.40909 0.41258 0.42430 0.43578 0.44871 0.45259 0.47383 0.47716 0.49171 0.49765 0.49925 0.50893 0.52640 0.53470 0.54172 0.56360 0.58394 0.59409 0.60228 0.63261 0.65267 0.66705 0.67962 0.68421 0.69249 0.73370 0.76745 0.79497 0.82422 0.83172 0.83625 0.86652 0.87795 0.89234 0.89732 0.91731 0.93109 0.93216 0.93918 0.95513 0.97950 0.98219 0.99089 1.00092 1.02957 1.03527 1.05440 1.07680 1.08407 1.09121 1.10415 1.11208 1.11899 1.12761 1.14517 1.14921 1.15581 1.18557 1.19211 1.20076 1.20384 1.22749 1.23884 1.24976 1.25153 1.26899 1.29324 1.30792 1.33417 1.35449 1.45524 1.50742 1.53919 1.67574 1.69722 1.75570 1.81674 22.37368 22.39920 22.45755 22.54160 22.58511 22.61452 22.61849 22.63364 22.64014 22.64618 22.67323 22.69483 22.71028 22.72269 41.51284 41.53669 41.54502 41.58597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.299361 -0.269430 -0.280971 -0.282173 -0.138985 -0.113969 -0.056916 -0.473001 -0.483674 0.299345 -0.372215 -0.764142 -0.744331 -0.756641 0.314430 0.335008 -0.787220 -0.764695 0.306139 0.204014 0.240554 0.197168 0.226940 0.215834 0.200761 0.262180 0.223680 0.220102 0.221674 0.206077 0.219414 0.266294 0.222963 0.215017 0.232273 0.230625 0.239517 0.295658 0.236533 0.240475 0.276189 0.238860 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 O O O O C C C C C C C C C C C C C C -0.299361 -0.269430 -0.280971 -0.282173 0.167154 0.090045 0.183637 -0.048892 -0.067079 0.299345 0.113645 -0.116289 -0.035661 -0.078726 0.314430 0.335008 -0.015512 -0.009171 0.00000 -1.04484232e+00 2.71700874e-01 7.59435363e-03 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