Gaussian 09 GINC-KIMIK2032 CBGUSER 000290097 EM64L-G09RevD.01 12-Apr-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 244.15809999999988 0 1 AuxInfo=1/0/N:19,16,17,18,12,13,8,9,10,11,5,6,15,14,7,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,17.1,18.1/rA:41OOO1O1CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s5;s6;s10;s11s12;s1s3s7;s2s4s7;s10;s11;s1;s18;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26655.inp" -scrdir="/scratch/" chk=000290097.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 000290097 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 16 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 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 16 16 16 17 17 17 18 18 18 19 19 19 14 18 15 36 14 15 6 8 10 20 9 11 21 8 9 14 15 22 23 24 25 12 16 26 13 17 27 13 28 29 30 31 32 33 34 35 19 37 38 39 40 41 1.3683 1.4676 1.3759 0.9961 1.2086 1.205 1.5515 1.5367 1.5403 1.1178 1.5367 1.5401 1.1176 1.5595 1.5567 1.5302 1.5267 1.1042 1.1071 1.1043 1.1058 1.514 1.5313 1.1207 1.514 1.5315 1.1209 1.3375 1.0895 1.0894 1.0958 1.0954 1.0966 1.0955 1.0963 1.0955 1.5132 1.1047 1.1054 1.0967 1.0975 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 6 6 6 8 8 10 5 5 5 9 9 11 8 8 8 9 9 14 5 5 5 7 7 22 6 6 6 7 7 24 5 5 5 12 12 16 6 6 6 13 13 17 10 10 13 11 11 12 1 1 3 2 2 4 10 10 10 30 30 31 11 11 11 33 33 34 1 1 1 19 19 37 18 18 18 39 39 40 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 36 8 10 20 10 20 20 9 11 21 11 21 21 9 14 15 14 15 15 7 22 23 22 23 23 7 24 25 24 25 25 12 16 26 16 26 26 13 17 27 17 27 27 13 28 28 12 29 29 3 7 7 4 7 7 30 31 32 31 32 32 33 34 35 34 35 35 19 37 38 37 38 38 39 40 41 40 41 41 117.6701 112.6225 103.8462 109.4095 109.5295 117.0833 108.4766 108.2938 103.7412 109.3795 109.5406 117.169 108.3947 108.4026 106.8927 108.1395 110.0232 114.0513 109.0366 108.6537 105.1062 111.6348 111.7509 111.2704 111.278 105.9242 104.912 111.5915 111.9558 111.1469 111.5178 105.8479 108.8692 111.3226 109.3653 110.985 107.6014 108.6131 108.8694 111.3634 109.3601 110.9873 107.5775 108.5966 124.4158 114.4861 121.0957 124.3998 114.5022 121.0949 122.3759 110.9891 126.6143 120.0559 110.1802 129.7364 111.3376 111.5316 111.6473 107.4523 107.293 107.3424 111.4735 111.626 111.3 107.3523 107.4592 107.4015 109.8473 108.4824 100.4352 112.7982 113.4547 111.0271 111.4379 111.6744 111.177 107.7482 107.3335 107.247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 36 36 8 8 8 10 10 10 20 20 20 6 6 6 10 10 10 20 20 20 6 6 6 8 8 8 20 20 20 5 5 5 11 11 11 21 21 21 5 5 5 9 9 9 21 21 21 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 9 9 15 15 8 8 9 9 14 14 5 5 16 16 26 26 5 5 5 12 12 12 26 26 26 6 6 17 17 27 27 6 6 6 13 13 13 27 27 27 10 10 28 28 1 1 1 37 37 37 38 38 38 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 18 18 18 18 18 14 14 18 18 18 15 15 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 13 13 13 13 19 19 19 19 19 19 19 19 19 3 7 19 37 38 4 7 9 11 21 9 11 21 9 11 21 7 22 23 7 22 23 7 22 23 12 16 26 12 16 26 12 16 26 7 24 25 7 24 25 7 24 25 13 17 27 13 17 27 13 17 27 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 1 3 1 3 1 3 2 4 2 4 2 4 13 28 13 28 13 28 30 31 32 30 31 32 30 31 32 12 29 12 29 12 29 33 34 35 33 34 35 33 34 35 11 29 11 29 39 40 41 39 40 41 39 40 41 -0.0977 178.3494 -77.7717 45.9398 162.4428 -2.8886 178.8389 40.1158 165.8708 -75.4471 165.8489 -68.396 50.286 -75.5901 50.165 168.847 -31.2838 89.4664 -152.1072 -151.9779 -31.2277 87.1987 85.163 -154.0868 -35.6603 49.2388 171.9007 -68.0747 166.9593 -70.3787 49.6459 -70.0877 52.5742 172.5988 -32.8577 87.5997 -153.9628 -153.4864 -33.029 85.4084 83.514 -156.0286 -37.5912 49.3356 172.0274 -67.9462 166.9533 -70.355 49.6714 -70.0512 52.6406 172.667 11.0775 -109.9123 132.2113 134.2868 13.297 -104.5794 -107.1832 131.827 13.9507 13.6047 -107.1468 134.9976 -105.8569 133.3916 15.536 132.5077 11.7562 -106.0994 -110.4355 67.9306 8.3194 -173.3145 130.1661 -51.4678 -176.8644 5.0801 66.205 -111.8505 -58.651 123.2935 -17.4984 163.0481 -140.3633 40.1831 100.9301 -78.5235 56.7934 176.8108 -63.1 178.2301 -61.7525 58.3368 -63.6751 56.3423 176.4315 -17.6101 163.0286 -140.5279 40.1107 100.7988 -78.5625 176.8152 -63.1374 56.8539 -61.7182 58.3291 178.3205 56.3385 176.3859 -63.6227 1.4417 -179.237 -179.1391 0.1823 -170.9647 -50.4032 69.3406 67.8831 -171.5554 -51.8116 -59.4639 61.0976 -179.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11493 LenP2D= 37073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.31D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00280 0.00342 0.00351 0.00427 0.00447 0.00494 0.00590 0.00759 0.01087 0.01234 0.01707 0.01859 0.01976 0.02079 0.02132 0.03037 0.03756 0.03908 0.03949 0.03969 0.04193 0.04234 0.04547 0.04605 0.04716 0.04740 0.04988 0.05090 0.05271 0.05485 0.05487 0.05540 0.05543 0.05548 0.05632 0.05673 0.05733 0.05813 0.05927 0.06144 0.06308 0.06780 0.06992 0.07123 0.07405 0.09157 0.11671 0.12438 0.12599 0.13784 0.14009 0.14931 0.15764 0.15949 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16022 0.16067 0.16095 0.16201 0.17699 0.18248 0.20784 0.21353 0.21698 0.22976 0.24598 0.25369 0.25781 0.25851 0.27018 0.27124 0.27266 0.27581 0.28113 0.28666 0.29098 0.29293 0.29700 0.30119 0.30551 0.31058 0.31476 0.31530 0.31796 0.31870 0.32434 0.32927 0.33100 0.33184 0.33217 0.33322 0.33561 0.33934 0.34002 0.34070 0.34112 0.34135 0.34159 0.34182 0.34191 0.34495 0.34874 0.35039 0.37437 0.48326 0.49334 0.54214 0.54856 0.89208 1.00939 RFO step: Lambda=-8.98735040D-08. 1 2 3 0.00151876 0.00000229 0.00000000 0.00000187 0.00000027 0.00000027 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.63442 2.83089 2.64341 1.88030 2.36580 2.35847 2.92805 2.92032 2.91683 2.10155 2.91850 2.91663 2.09946 2.98479 2.98946 2.89988 2.89769 2.09181 2.08200 2.09273 2.07901 2.88651 2.92861 2.10592 2.88667 2.92828 2.10606 2.57033 2.07948 2.07949 2.08863 2.09008 2.08989 2.09004 2.09008 2.08880 2.89271 2.08620 2.08176 2.08977 2.08596 2.08425 2.02929 1.91038 1.80438 1.94611 1.88600 2.03801 1.89909 1.88464 1.80302 1.94470 1.88598 2.03685 1.89632 1.89099 1.84033 1.89142 1.93810 2.00016 1.91055 1.88369 1.83280 1.90958 1.98971 1.91492 1.92309 1.89269 1.83398 1.91244 1.98858 1.90893 1.93841 1.88065 1.90696 1.96550 1.88650 1.93829 1.88691 1.87716 1.90614 1.96619 1.88725 1.93878 1.88622 1.87670 2.17276 2.02862 2.08167 2.17191 2.02960 2.08158 2.15397 1.94608 2.18091 2.13148 1.93096 2.21954 1.94068 1.93983 1.93092 1.88283 1.88487 1.88248 1.93991 1.93091 1.94010 1.88227 1.88213 1.88633 1.93221 1.89118 1.80539 1.94436 1.95904 1.92593 1.91328 1.93745 1.93412 1.88745 1.88580 1.90440 -0.02419 3.04893 -1.48217 0.65489 2.69916 -0.07153 3.11935 0.74877 2.94916 -1.25851 2.95230 -1.13049 0.94502 -1.26230 0.93809 3.01361 -0.60184 1.45240 -2.70836 -2.74552 -0.69128 1.43115 1.39985 -2.82909 -0.70666 0.79159 2.95417 -1.25784 2.86009 -1.26052 0.81066 -1.27780 0.88477 2.95595 -0.59788 1.45141 -2.72356 -2.73803 -0.68874 1.41948 1.40198 -2.83192 -0.72370 0.79895 2.96204 -1.24962 2.86369 -1.25641 0.81511 -1.27357 0.88952 2.96104 0.23167 -1.81894 2.38158 2.38103 0.33041 -1.75225 -1.83606 2.39651 0.31384 0.22622 -1.82546 2.38424 -1.85219 2.37932 0.30584 2.31230 0.26062 -1.81286 -1.51607 1.55578 0.53344 -2.67790 2.66679 -0.54454 -3.13250 0.06148 1.12584 -1.96337 -1.06174 2.13224 -0.23594 2.88767 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0.00005 -0.00002 -0.00001 0.00007 -0.00004 0.00005 0.00002 -0.00015 0.00031 -0.00019 0.00003 -0.00018 0.00012 -0.00007 0.00010 0.00000 -0.00006 -0.00025 0.00008 -0.00008 0.00025 0.00004 0.00000 -0.00004 0.00007 -0.00005 0.00008 -0.00005 0.00001 -0.00006 0.00009 -0.00004 0.00008 -0.00007 0.00003 0.00004 -0.00008 0.00004 0.00004 -0.00008 0.00005 0.00010 -0.00014 -0.00004 -0.00001 0.00007 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00025 -0.00003 -0.00009 -0.00006 -0.00012 0.00005 -0.00011 -0.00012 0.00003 -0.00011 0.00017 0.00014 -0.00011 -0.00010 0.00119 0.00126 0.00126 -0.00022 -0.00047 0.00035 0.00025 0.00041 0.00030 0.00021 0.00037 0.00039 0.00030 0.00046 0.00006 -0.00010 -0.00015 0.00004 -0.00011 -0.00017 0.00003 -0.00013 -0.00018 -0.00018 -0.00027 -0.00031 -0.00025 -0.00034 -0.00039 -0.00026 -0.00035 -0.00039 -0.00067 -0.00091 -0.00098 -0.00063 -0.00087 -0.00094 -0.00070 -0.00094 -0.00101 -0.00017 -0.00026 -0.00033 -0.00035 -0.00044 -0.00051 -0.00032 -0.00041 -0.00048 -0.00046 -0.00023 -0.00025 -0.00064 -0.00041 -0.00042 -0.00082 -0.00059 -0.00061 0.00070 0.00106 0.00091 0.00075 0.00111 0.00096 0.00087 0.00123 0.00107 0.00182 0.00185 0.00172 0.00174 0.00188 0.00190 -0.00156 -0.00182 -0.00172 -0.00198 -0.00160 -0.00186 0.00010 0.00008 0.00019 0.00017 0.00023 0.00021 0.00055 0.00056 0.00053 0.00049 0.00049 0.00046 0.00053 0.00053 0.00051 0.00010 0.00008 0.00020 0.00018 0.00026 0.00024 0.00058 0.00057 0.00059 0.00052 0.00050 0.00052 0.00055 0.00054 0.00055 -0.00007 -0.00005 -0.00005 -0.00003 0.00170 0.00143 0.00154 0.00161 0.00134 0.00145 0.00168 0.00140 0.00152 2.63420 2.83108 2.64354 1.88033 2.36591 2.35837 2.92805 2.92032 2.91681 2.10158 2.91850 2.91658 2.09948 2.98475 2.98929 2.89983 2.89768 2.09185 2.08199 2.09275 2.07900 2.88640 2.92862 2.10595 2.88655 2.92829 2.10610 2.57032 2.07946 2.07947 2.08860 2.09006 2.08988 2.09002 2.09006 2.08877 2.89272 2.08619 2.08176 2.08975 2.08595 2.08418 2.02960 1.91017 1.80429 1.94619 1.88602 2.03799 1.89908 1.88467 1.80285 1.94478 1.88603 2.03683 1.89631 1.89106 1.84029 1.89147 1.93812 2.00001 1.91086 1.88350 1.83282 1.90940 1.98982 1.91484 1.92319 1.89269 1.83392 1.91219 1.98866 1.90885 1.93866 1.88069 1.90696 1.96546 1.88657 1.93824 1.88700 1.87710 1.90614 1.96613 1.88735 1.93874 1.88631 1.87663 2.17279 2.02866 2.08159 2.17194 2.02965 2.08150 2.15402 1.94618 2.18077 2.13144 1.93094 2.21960 1.94070 1.93978 1.93093 1.88284 1.88487 1.88247 1.93986 1.93093 1.94011 1.88227 1.88214 1.88632 1.93245 1.89115 1.80530 1.94430 1.95892 1.92598 1.91317 1.93733 1.93415 1.88735 1.88597 1.90454 -0.02431 3.04883 -1.48097 0.65615 2.70042 -0.07175 3.11889 0.74912 2.94942 -1.25810 2.95260 -1.13028 0.94539 -1.26190 0.93839 3.01407 -0.60178 1.45230 -2.70851 -2.74547 -0.69139 1.43098 1.39988 -2.82922 -0.70685 0.79142 2.95390 -1.25815 2.85983 -1.26087 0.81027 -1.27806 0.88442 2.95556 -0.59854 1.45050 -2.72454 -2.73865 -0.68961 1.41854 1.40128 -2.83286 -0.72471 0.79878 2.96178 -1.24995 2.86333 -1.25686 0.81460 -1.27389 0.88911 2.96057 0.23121 -1.81917 2.38134 2.38039 0.33001 -1.75267 -1.83688 2.39592 0.31324 0.22692 -1.82440 2.38515 -1.85144 2.38043 0.30679 2.31316 0.26185 -1.81179 -1.51424 1.55763 0.53516 -2.67615 2.66867 -0.54264 -3.13406 0.05966 1.12412 -1.96534 -1.06335 2.13037 -0.23583 2.88775 -2.41427 0.70932 1.81347 -1.34613 1.04141 3.13925 -1.05307 -3.09671 -0.99886 1.09200 -1.03526 1.06259 -3.12973 -0.24394 2.88282 -2.42300 0.70376 1.80544 -1.35098 3.14086 -1.05167 1.04424 -0.99746 1.09320 -3.09408 1.06315 -3.12938 -1.03347 -0.04096 3.11587 3.11914 -0.00721 -3.05914 -0.97533 1.14392 1.11822 -3.08116 -0.96191 -1.05151 1.03229 -3.13164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000014 0.008963 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962293e-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 7 8 8 9 9 10 10 10 11 11 11 12 12 13 16 16 16 17 17 17 18 18 18 19 19 19 14 18 15 36 14 15 6 8 10 20 9 11 21 8 9 14 15 22 23 24 25 12 16 26 13 17 27 13 28 29 30 31 32 33 34 35 19 37 38 39 40 41 1.3941 1.498 1.3988 0.995 1.2519 1.248 1.5495 1.5454 1.5435 1.1121 1.5444 1.5434 1.111 1.5795 1.582 1.5345 1.5334 1.1069 1.1017 1.1074 1.1002 1.5275 1.5498 1.1144 1.5276 1.5496 1.1145 1.3602 1.1004 1.1004 1.1053 1.106 1.1059 1.106 1.106 1.1053 1.5308 1.104 1.1016 1.1059 1.1038 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 6 6 6 8 8 10 5 5 5 9 9 11 8 8 8 9 9 14 5 5 5 7 7 22 6 6 6 7 7 24 5 5 5 12 12 16 6 6 6 13 13 17 10 10 13 11 11 12 1 1 3 2 2 4 10 10 10 30 30 31 11 11 11 33 33 34 1 1 1 19 19 37 18 18 18 39 39 40 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 36 8 10 20 10 20 20 9 11 21 11 21 21 9 14 15 14 15 15 7 22 23 22 23 23 7 24 25 24 25 25 12 16 26 16 26 26 13 17 27 17 27 27 13 28 28 12 29 29 3 7 7 4 7 7 30 31 32 31 32 32 33 34 35 34 35 35 19 37 38 37 38 38 39 40 41 40 41 41 116.27 109.4568 103.3834 111.5041 108.0599 116.7693 108.8098 107.9822 103.3054 111.4229 108.0586 116.7029 108.6509 108.3458 105.443 108.3703 111.0449 114.6009 109.4665 107.9274 105.0116 109.4109 114.0018 109.7166 110.185 108.4431 105.0796 109.5748 113.9371 109.3736 111.0629 107.7531 109.2607 112.6148 108.0887 111.0558 108.1122 107.5532 109.2136 112.6544 108.1316 111.084 108.0727 107.5272 124.49 116.2313 119.2709 124.4412 116.2877 119.2657 123.4134 111.5023 124.957 122.1249 110.6358 127.1701 111.193 111.1439 110.6334 107.8781 107.995 107.8581 111.1487 110.6328 111.1594 107.846 107.8379 108.0786 110.7073 108.3568 103.4411 111.4034 112.2446 110.3478 109.623 111.0075 110.817 108.1431 108.0485 109.1144 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 14 36 36 8 8 8 10 10 10 20 20 20 6 6 6 10 10 10 20 20 20 6 6 6 8 8 8 20 20 20 5 5 5 11 11 11 21 21 21 5 5 5 9 9 9 21 21 21 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 9 9 15 15 8 8 9 9 14 14 5 5 16 16 26 26 5 5 5 12 12 12 26 26 26 6 6 17 17 27 27 6 6 6 13 13 13 27 27 27 10 10 28 28 1 1 1 37 37 37 38 38 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 18 18 18 18 14 14 18 18 18 15 15 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 13 13 13 13 19 19 19 19 19 19 19 19 3 7 19 37 38 4 7 9 11 21 9 11 21 9 11 21 7 22 23 7 22 23 7 22 23 12 16 26 12 16 26 12 16 26 7 24 25 7 24 25 7 24 25 13 17 27 13 17 27 13 17 27 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 1 3 1 3 1 3 2 4 2 4 2 4 13 28 13 28 13 28 30 31 32 30 31 32 30 31 32 12 29 12 29 12 29 33 34 35 33 34 35 33 34 35 11 29 11 29 39 40 41 39 40 41 39 40 -1.3862 174.6906 -84.9219 37.5227 154.6508 -4.0982 178.7258 42.9014 168.9746 -72.1073 169.1544 -64.7724 54.1457 -72.3243 53.7488 172.6669 -34.4829 83.2164 -155.1775 -157.3067 -39.6073 81.9987 80.2057 -162.095 -40.4889 45.355 169.2614 -72.0687 163.8709 -72.2227 46.4472 -73.2127 50.6937 169.3635 -34.2558 83.1597 -156.0482 -156.8774 -39.4619 81.3302 80.3276 -162.2569 -41.4648 45.7766 169.7124 -71.5982 164.0771 -71.9871 46.7023 -72.9699 50.9658 169.6553 13.274 -104.2176 136.4545 136.4229 18.9314 -100.3965 -105.1987 137.3098 17.9819 12.9612 -104.5911 136.6069 -106.1226 136.3252 17.5231 132.4848 14.9326 -103.8695 -86.8643 89.1399 30.5637 -153.4321 152.796 -31.1998 -179.4791 3.5225 64.5059 -112.4926 -60.8334 122.1682 -13.5181 165.4512 -138.3382 40.6312 103.8908 -77.1399 59.6366 179.8341 -60.3668 -177.4562 -57.2587 62.5403 -59.3461 60.8515 -179.3495 -13.9828 165.1687 -138.8393 40.3122 103.4291 -77.4194 179.9244 -60.289 59.7971 -57.1801 62.6065 -177.3074 60.8823 -179.3311 -59.245 -2.3429 178.5291 178.7169 -0.4111 -175.3732 -55.964 65.4535 63.9768 -176.614 -55.1965 -60.3435 59.0657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:19,16,17,18,12,13,8,9,10,11,5,6,15,14,7,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,17.1,18.1/rA:41OOO1O1CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s5;s6;s10;s11s12;s1s3s7;s2s4s7;s10;s11;s1;s18;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.567473 0.000000 2.259251 3.289302 0.000000 4.647027 2.237340 3.743061 0.000000 4.126780 4.540065 4.473971 3.714408 0.000000 3.438680 4.363408 4.551180 4.312440 1.551528 0.000000 2.390337 2.381826 2.451148 2.476809 2.458122 2.452751 0.000000 3.380744 3.744460 3.089572 2.883540 1.536690 2.431012 1.559457 0.000000 2.665804 2.931760 3.745261 3.450421 2.429291 1.536722 1.556689 2.503200 0.000000 5.116563 6.048432 5.481930 5.086361 1.540327 2.523535 3.845223 2.624757 3.800235 0.000000 4.783818 5.387790 6.061092 5.320068 2.522887 1.540104 3.847254 3.801007 2.625795 3.048750 0.000000 5.930961 6.880169 6.699258 6.102661 2.484595 2.817122 4.826414 3.897975 4.302700 1.513998 2.523739 0.000000 5.802533 6.637125 6.912172 6.194588 2.817228 2.484400 4.827177 4.303008 3.898512 2.523941 1.513979 1.337539 0.000000 1.368346 2.832903 1.208606 3.492726 3.641951 3.453416 1.530160 2.501820 2.589641 4.763165 4.933272 5.822914 5.881937 0.000000 3.521558 1.375894 2.964608 1.204955 3.417533 3.631395 1.526678 2.528441 2.510850 4.889606 4.768761 5.855076 5.814158 2.483244 0.000000 6.248475 6.739962 6.127583 5.306413 2.536310 3.890494 4.687440 3.227689 4.962398 1.531310 4.360095 2.509512 3.692522 5.635242 5.437720 0.000000 4.969806 5.966823 6.685534 6.393970 3.890789 2.536925 4.682875 4.964668 3.229658 4.361855 1.531530 3.693397 2.509713 5.491888 5.652450 5.773275 0.000000 1.467557 4.643983 2.711417 5.860233 5.464710 4.795281 3.767182 4.625489 4.119206 6.283379 6.096597 7.115417 7.036943 2.427172 4.764876 7.383540 6.106752 0.000000 2.439585 5.758010 3.134524 6.551753 5.644077 5.190976 4.411972 4.797857 4.909027 6.126149 6.530679 7.036949 7.186657 3.100201 5.582593 7.129908 6.647876 1.513237 0.000000 4.913452 4.526767 5.106614 3.403579 1.117768 2.194570 2.898144 2.167841 2.792931 2.168612 2.682337 2.794892 2.991108 4.308994 3.384823 2.704399 4.164695 6.319062 6.635661 0.000000 3.090704 4.948710 4.471115 5.077819 2.194575 1.117581 2.875939 2.793556 2.166656 2.684121 2.169710 2.992143 2.795859 3.406035 4.287651 4.166155 2.707358 4.251098 4.439502 3.111517 0.000000 3.256979 4.458227 2.865664 3.773642 2.198180 2.941757 2.213738 1.104238 3.184523 2.742894 4.373806 4.126475 4.701187 2.489401 3.353984 3.329892 5.414413 4.256269 4.102687 3.068568 2.882856 0.000000 4.250868 3.886853 3.418155 2.411482 2.201835 3.382218 2.216017 1.107132 3.342633 3.132667 4.598682 4.472707 5.000690 3.142605 2.533685 3.220009 5.876501 5.429552 5.585754 2.388593 3.866748 1.765198 0.000000 3.594264 2.742374 4.483591 3.272456 2.922263 2.197677 2.209737 3.161147 1.104254 4.359541 2.752379 4.695593 4.129791 3.411745 2.500095 5.391396 3.353184 5.020339 5.937653 2.858986 3.072325 4.037713 3.758810 0.000000 2.178773 3.170392 3.822565 4.258903 3.387869 2.203447 2.215629 3.360093 1.105848 4.607601 3.121697 5.002004 4.467059 2.632087 3.165042 5.884601 3.205419 3.497560 4.474657 3.865482 2.399163 3.812306 4.267105 1.763299 0.000000 4.789032 6.353973 5.221007 5.598016 2.184843 2.827879 4.005436 2.817244 4.070299 1.120747 3.578225 2.138802 3.100319 4.575723 5.254654 2.167149 4.641524 5.767469 5.386049 3.096796 2.531685 2.495361 3.477116 4.845720 4.688467 0.000000 5.329389 5.174751 6.407100 4.989555 2.825996 2.184710 4.018599 4.070112 2.818852 3.576426 1.120920 3.099071 2.138598 5.305515 4.593683 4.636877 2.167253 6.723572 7.300214 2.528185 3.097648 4.855778 4.672052 2.502031 3.460603 4.326571 0.000000 6.907620 7.927664 7.604923 7.019314 3.455752 3.897654 5.843812 4.787824 5.388610 2.201485 3.514927 1.089497 2.116898 6.793341 6.854927 2.679778 4.550472 8.024661 7.809412 3.694398 3.969698 4.905302 5.258307 5.773194 6.073806 2.648284 4.033792 0.000000 6.702715 7.536831 7.947496 7.166945 3.897643 3.455560 5.844917 5.388892 4.788725 3.515022 2.201616 2.116844 1.089442 6.885759 6.790979 4.549332 2.679749 7.894846 8.054925 3.968325 3.695582 5.779194 6.071687 4.913152 5.249522 4.035173 2.648462 2.462883 0.000000 6.051600 6.442801 5.556208 4.876280 2.774377 4.246178 4.449553 2.902991 5.065172 2.183278 5.013069 3.469291 4.582187 5.261359 5.094679 1.095765 6.423018 7.113457 6.811278 3.002100 4.493336 2.880321 2.640828 5.547433 5.990701 2.538129 5.266723 3.733442 5.517524 0.000000 7.026569 7.795220 6.954981 6.384047 3.497729 4.701261 5.670397 4.195189 5.899121 2.185432 5.040880 2.793096 4.107365 6.501304 6.500142 1.095413 6.359735 8.064750 7.646349 3.737955 4.809407 4.106843 4.224747 6.379993 6.755222 2.493131 5.413854 2.535640 4.809572 1.766525 0.000000 6.832718 6.810400 6.686892 5.211423 2.829142 4.197470 5.004717 3.665566 5.183512 2.187769 4.425640 2.768593 3.769901 6.154531 5.511272 1.096594 5.916189 8.072437 7.971467 2.540113 4.710010 4.042327 3.485509 5.392077 6.192049 3.096501 4.444848 2.911336 4.532387 1.765671 1.765948 0.000000 6.049692 6.812119 7.751217 7.181094 4.700435 3.497791 5.669339 5.900340 4.197181 5.041188 2.184994 4.106959 2.792240 6.556054 6.523561 6.357743 1.095533 7.172404 7.719572 4.806335 3.740639 6.399719 6.744856 4.130295 4.207544 5.417312 2.492313 4.809351 2.534627 7.114223 6.874074 6.376998 0.000000 4.857840 6.497844 6.717802 6.979571 4.198583 2.829820 4.992020 5.186620 3.667213 4.428663 2.187486 3.771212 2.768323 5.556709 6.162314 5.918247 1.096314 5.816282 6.184000 4.709338 2.543646 5.418087 6.190033 4.064524 3.478581 4.451210 3.096210 4.534172 2.910437 6.559327 6.381367 6.238179 1.765931 0.000000 4.556384 5.363890 6.369006 6.138095 4.245913 2.775016 4.445274 5.067683 2.905366 5.014453 2.182817 4.582544 3.468958 5.160690 5.289887 6.422283 1.095520 5.669047 6.434568 4.491081 3.005347 5.574894 5.978563 2.909780 2.621416 5.271469 2.537138 5.518145 3.732901 6.945762 7.115529 6.556016 1.766501 1.766479 0.000000 4.524755 0.996064 4.007593 2.366274 5.296324 5.232561 3.279878 4.504380 3.832730 6.810661 6.158945 7.641911 7.398740 3.738115 1.984831 7.371802 6.765715 5.513172 6.641089 5.128658 5.891250 5.261164 4.452767 3.463580 4.105375 7.191559 5.810854 8.671830 8.275016 7.032483 8.448350 7.339902 7.541680 7.371742 6.138924 0.000000 2.098091 4.444492 2.515544 5.798224 6.075633 5.530790 4.062528 5.046860 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6.142627 2.683623 4.085498 0.000000 6.652013 7.600337 8.163091 7.229262 3.935146 3.498901 5.915692 5.428480 4.831903 3.543651 2.243498 2.127054 1.100421 6.971986 6.864995 4.571323 2.739597 7.898365 8.236441 4.022395 3.762841 5.740638 6.147171 4.923692 5.311922 4.089068 2.685749 2.436155 0.000000 5.909294 6.518878 5.947458 4.823094 2.841445 4.321532 4.544252 2.993903 5.141245 2.204943 5.097266 3.502789 4.639732 5.411140 5.142637 1.105256 6.521128 6.975355 6.639255 3.054594 4.563134 3.079579 2.689956 5.522523 6.099322 2.509478 5.374097 3.788398 5.560549 0.000000 6.876878 7.848680 7.380351 6.322850 3.535100 4.749497 5.755562 4.267702 5.947226 2.204902 5.071793 2.782629 4.110680 6.662781 6.533506 1.106025 6.406250 7.940479 7.562417 3.753359 4.888089 4.262743 4.272163 6.314476 6.849855 2.519062 5.453399 2.544388 4.781308 1.787580 0.000000 6.675129 6.757203 6.933930 5.079429 2.838869 4.203524 5.007795 3.696805 5.155440 2.198346 4.460104 2.816732 3.804539 6.212053 5.459474 1.105924 5.970128 7.940996 7.859622 2.531384 4.736955 4.153437 3.529362 5.244460 6.188843 3.094762 4.492377 3.014512 4.557849 1.788825 1.787892 0.000000 6.098363 6.935809 7.858566 7.351966 4.748736 3.535320 5.756573 5.948793 4.264970 5.074560 2.204794 4.112077 2.782526 6.617531 6.660739 6.402998 1.106002 7.273658 8.021633 4.881985 3.760887 6.317411 6.847910 4.258729 4.260113 5.465650 2.518803 4.783424 2.544045 7.191580 6.874797 6.416320 0.000000 4.776265 6.558148 6.798044 7.057076 4.206406 2.838810 5.010951 5.160472 3.691794 4.470222 2.198259 3.810266 2.817731 5.553015 6.219049 5.978173 1.106022 5.794789 6.430418 4.735713 2.539977 5.251632 6.193712 4.147435 3.517075 4.512795 3.094529 4.564426 3.013156 6.626074 6.428260 6.289721 1.787816 0.000000 4.708822 5.483510 6.442745 6.318618 4.320518 2.842742 4.546043 5.143069 2.990566 5.101301 2.204431 4.641464 3.502815 5.234160 5.429782 6.519463 1.105343 5.875507 6.845738 4.556775 3.064443 5.527949 6.094860 3.071015 2.677960 5.388626 2.507827 5.562856 3.788026 7.079368 7.193405 6.615382 1.787176 1.789923 0.000000 4.869342 0.995010 3.757750 2.397940 5.284868 5.254654 3.284411 4.528548 3.857038 6.797372 6.197285 7.649014 7.415605 3.756191 1.968253 7.334714 6.871191 5.870656 6.874399 5.046240 5.905049 5.308992 4.472661 3.486291 4.109477 7.195488 5.817123 8.691150 8.319378 7.038263 8.432433 7.216570 7.685945 7.445147 6.281324 0.000000 2.122395 4.732271 2.444882 5.910314 5.992278 5.489783 4.070875 4.928766 4.710908 6.920721 6.837904 7.851036 7.829347 2.578370 4.865096 7.934628 6.937905 1.103972 2.189832 6.757754 5.015152 4.503506 5.532634 5.582059 4.201459 6.442883 7.364255 8.784061 8.752062 7.565652 8.691655 8.556190 8.023381 6.656073 6.503598 5.515114 0.000000 2.055454 5.567474 3.754558 6.743421 5.842545 5.014372 4.461169 5.175511 4.571419 6.573210 6.147114 7.220990 7.068026 3.279304 5.615705 7.817508 5.944454 1.101617 2.198524 6.730133 4.286651 4.660856 6.038254 5.551246 3.879451 6.001371 6.857145 8.102754 7.861294 7.667939 8.457869 8.502860 6.984096 5.446833 5.584596 6.481888 1.810545 0.000000 3.445588 6.902432 4.134236 7.519274 6.715342 6.401043 5.542899 5.743292 6.199144 7.125094 7.724765 8.066167 8.320076 4.193966 6.643812 8.053185 7.840220 2.168668 1.105860 7.700577 5.595565 4.879125 6.351368 7.245936 5.846338 6.306646 8.504083 8.780936 9.199378 7.648597 8.536808 8.920705 8.900183 7.254812 7.708497 7.725064 2.552464 2.540106 0.000000 2.727961 6.466817 4.008582 6.785536 5.246811 4.968633 4.614711 4.511426 5.110583 5.472376 6.237459 6.346125 6.664782 3.618203 5.953246 6.474982 6.456691 2.184757 1.103842 6.303984 4.072389 3.563365 5.254207 6.209129 4.924294 4.599742 7.098861 7.019365 7.533765 6.199966 6.902440 7.379219 7.494648 5.836311 6.514884 7.371933 3.107858 2.552112 1.789308 0.000000 2.800084 5.789856 2.855986 6.005828 5.465348 5.485823 4.281895 4.285685 5.267108 5.940571 6.951991 7.101524 7.505822 3.034837 5.291775 6.678045 7.401879 2.181673 1.102940 6.384961 4.867746 3.422037 4.728478 6.267409 5.200777 5.218288 7.623595 7.843616 8.494041 6.140133 7.248253 7.501249 8.491213 6.995293 7.332664 6.564465 2.513578 3.111142 1.787507 1.797854 0.000000 0.4561563 0.2604871 0.2364839 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 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= 11462 LenP2D= 36877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.26D-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= 227 227 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -884.058961310205 -884.041457436461 0.017503873745 -884.375575332877 -0.334117896416 -884.353357993829 0.022217339048 -884.517547467213 -0.164189473384 -884.548189630287 -0.030642163074 -884.548549671168 -0.000360040881 -884.548784968440 -0.000235297272 -884.548799619266 -0.000014650826 -884.549021587686 -0.000221968420 -884.549021694927 -0.000000107241 -884.549022121164 -0.000000426237 -884.549022309519 -0.000000188355 -884.549022366381 -0.000000056862 -884.549022369424 -0.000000003044 -884.549022369626 -0.000000000201 -884.549022369669 -0.000000000043 -884.549022369684 -0.000000000015 -884.549022370 18 8.810970922933e+02 -5.189084059473e+03 1.861486076859e+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. 2.08442861e-01 9.31476020e-01 6.82681606e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 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 0.011027430 0.004385027 0.013071873 -0.018488847 0.011654137 0.020313358 -0.044371428 -0.014023414 -0.049854209 0.019710544 -0.057357641 -0.034957107 0.000788549 0.008412312 -0.000462384 0.002920667 -0.008217744 0.000612981 -0.003576069 -0.004084408 -0.005047937 0.004124053 -0.006929565 -0.009734803 0.001661010 0.007362724 0.012686973 -0.005482547 -0.002011230 0.000179407 -0.005968054 -0.000047326 -0.000569526 0.001618360 0.001829860 -0.018715458 0.000373529 -0.001388694 0.018777347 0.034268451 -0.000354787 0.040505950 -0.011972418 0.042169546 0.019783626 0.000951813 -0.000557308 -0.005380768 0.000498360 0.000330081 0.005318235 -0.002256553 0.003991099 0.009050277 0.000075765 0.003014932 -0.011060054 -0.000218248 0.004789317 0.000928855 0.001230527 -0.004445279 -0.000799709 0.000983256 0.003417366 0.001152387 -0.002421801 0.001705524 0.002389285 0.002701185 -0.003635533 -0.001474847 -0.000012202 -0.004252560 -0.003019931 -0.001249457 -0.004615659 0.001078862 -0.002505911 0.004116865 -0.001338578 0.007878938 0.002059849 -0.000712060 0.008081901 0.000456106 0.001474639 -0.005054317 -0.000576312 -0.003964642 0.005462838 0.002656715 -0.004203914 0.001692188 -0.004749911 0.003943702 0.005557731 -0.000831916 0.004701712 0.000511416 0.005363350 -0.003807979 -0.005472106 -0.001116124 0.003519273 0.003921202 0.000695149 -0.003038721 -0.000680806 0.002317601 -0.000720520 -0.005365935 0.003728560 -0.004135857 -0.003559587 0.004697816 0.000650473 0.004187615 0.001750810 0.003178186 -0.001571040 -0.001709333 -0.000318398 0.057357641 0.012192421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.563522164550 -884.563734256708 -0.000212092158 -884.563735127046 -0.000000870339 -884.563989556857 -0.000254429810 -884.563981620854 0.000007936002 -884.563990998066 -0.000009377211 -884.563990986060 0.000000012006 -884.563991112427 -0.000000126367 -884.563991118586 -0.000000006160 -884.563991118883 -0.000000000297 -884.563991118990 -0.000000000107 -884.563991119032 -0.000000000042 -884.563991119 12 8.802207110762e+02 -5.156416557082e+03 1.845694923241e+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. (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 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85927 0.95006 0.90173 1.19122 0.98590 1.23733 0.40027 0.16090 0.44862 1.13236 0.85936 0.95368 0.89116 1.14050 1.14764 1.15803 0.36896 0.36196 0.39737 1.13253 0.85914 0.97587 0.85642 1.05996 1.29170 1.02585 0.25005 0.43542 0.34010 1.13254 0.85914 0.97766 0.85284 1.13804 1.11852 1.11875 0.40301 0.25949 0.35559 1.17432 0.81400 0.72130 0.57938 0.85989 0.89814 0.86220 0.03168 0.07864 0.06672 1.17432 0.81399 0.72083 0.58140 0.85434 0.90485 0.86255 0.01769 0.10034 0.06159 1.17433 0.81376 0.72399 0.59162 0.87706 0.83708 0.88345 -0.07617 -0.06853 -0.02400 1.17429 0.81404 0.71920 0.72642 0.84128 0.94573 0.87120 0.10767 0.30658 0.14954 1.17430 0.81406 0.72136 0.71085 0.86404 0.92706 0.86333 0.13743 0.27063 0.13752 1.17432 0.81406 0.72452 0.59604 0.86748 0.88622 0.87053 0.03916 0.11490 0.04780 1.17432 0.81406 0.72425 0.59809 0.86201 0.89270 0.87001 0.03188 0.11913 0.04951 1.17447 0.81408 0.75182 0.53144 0.89690 0.75727 0.92345 0.09242 0.25955 0.01478 1.17447 0.81409 0.75181 0.53096 0.89480 0.75698 0.92598 0.08743 0.25731 0.02255 1.17465 0.81376 0.80487 0.27435 0.85670 0.82379 0.74974 0.10502 0.06405 0.15805 1.17468 0.81377 0.80760 0.25806 0.75505 0.91171 0.75075 0.15060 0.14800 0.13216 1.17426 0.81429 0.72480 0.70489 0.91727 0.89678 0.88852 0.23201 0.19570 0.19213 1.17426 0.81429 0.72490 0.70422 0.92029 0.89418 0.88757 0.23614 0.19751 0.18971 1.17445 0.81419 0.75126 0.60645 0.86658 0.78318 0.92246 0.13825 0.09002 0.11096 1.17423 0.81440 0.72772 0.67527 0.92724 0.92202 0.86971 0.21496 0.21082 0.13091 0.51494 0.23902 0.51469 0.22690 0.51352 0.26175 0.50994 0.22020 0.51302 0.26126 0.51281 0.23779 0.51251 0.28089 0.51243 0.27860 0.51518 0.28452 0.51517 0.28487 0.51196 0.26065 0.51132 0.27782 0.50981 0.26857 0.51131 0.27633 0.51002 0.27039 0.51219 0.26264 0.47269 0.14519 0.50990 0.25171 0.51601 0.26074 0.50682 0.27257 0.50867 0.26629 0.50812 0.23999 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 O 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 -0.267697 -0.411020 -0.227028 -0.215585 -0.086277 -0.091897 0.267406 -0.655948 -0.620580 -0.135010 -0.135960 -0.216172 -0.216364 0.175014 0.097618 -0.740668 -0.743070 -0.257792 -0.667270 0.246040 0.258405 0.224725 0.269867 0.225717 0.249394 0.206594 0.208973 0.200305 0.199961 0.227394 0.210863 0.221621 0.212363 0.219592 0.225173 0.382124 0.238387 0.223245 0.220613 0.225049 0.251899 0.00000 3.92828115e-01 1.01431427e+00 5.33875041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9985 2.5781 1.3570 3.0798 -115.5387 -109.2214 -111.8069 -4.4254 -5.2519 -7.3770 -3.3497 2.9676 0.3821 -4.4254 -5.2519 -7.3770 -13.7811 2.7791 3.9808 -53.4191 -6.6081 21.2671 0.0624 -12.9587 17.1709 16.4192 -3899.7438 -1756.1444 -1442.0336 205.9462 -182.8403 106.9520 -86.1132 -99.9135 -9.7327 -823.8320 -870.6461 -528.4301 -51.4234 -76.9083 65.0109 0 -884.5639911 6.743E-9 3.351E-5 -2.4904235,2.2063478,0.2840757,-3.2901968,-3.9046611,-5.4845823 C01 [X(C15H22O4)] 0.3928281 1.0143143 0.533875 @ -0.000039247 -0.000160491 -0.000021900 -0.000017579 0.000014194 0.000034802 -0.000064528 -0.000043392 -0.000044939 -0.000017685 0.000066774 0.000035122 0.000006086 -0.000003568 -0.000008622 0.000028852 0.000013724 0.000012271 -0.000023708 -0.000038921 0.000015471 0.000002503 -0.000014095 0.000023356 -0.000054920 0.000027983 -0.000042144 0.000010953 0.000024546 0.000028148 0.000013388 -0.000016061 -0.000036653 -0.000017057 -0.000004201 -0.000020328 -0.000018918 0.000001773 0.000013964 0.000158957 0.000143742 0.000108652 0.000056246 -0.000063623 -0.000072303 -0.000003852 -0.000003090 -0.000010105 -0.000005269 0.000004582 0.000005884 -0.000016815 0.000058552 -0.000009893 -0.000036824 -0.000010005 -0.000021041 -0.000003979 -0.000005744 -0.000003205 -0.000008369 0.000002010 0.000001454 -0.000000552 0.000011375 -0.000007441 0.000003578 0.000004641 -0.000006924 0.000021676 -0.000018603 -0.000006757 0.000006472 -0.000010784 0.000014863 -0.000002870 0.000002786 -0.000012730 0.000001433 -0.000001486 0.000011337 -0.000002691 0.000006604 0.000002706 -0.000000395 -0.000000516 -0.000007131 0.000004403 0.000008406 0.000000561 -0.000000166 0.000005336 0.000001078 -0.000000453 0.000003969 -0.000004483 0.000001439 -0.000001038 -0.000005385 -0.000002765 -0.000000797 0.000001792 0.000006810 -0.000004606 -0.000002681 0.000004259 -0.000011144 -0.000009255 0.000007927 -0.000010828 -0.000000535 -0.000002380 0.000005781 -0.000004334 0.000014412 0.000005702 0.000018667 0.000000059 0.000000979 0.000012172 -0.000008431 0.000009533 0.000016488 244.15809999999988 AuxInfo=1/0/N:19,16,17,18,12,13,8,9,10,11,5,6,15,14,7,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,17.1,18.1/rA:41OOO1O1CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s5;s6;s10;s11s12;s1s3s7;s2s4s7;s10;s11;s1;s18;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000290097 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:19,16,17,18,12,13,8,9,10,11,5,6,15,14,7,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,17.1,18.1/rA:41OOO1O1CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s5;s6;s10;s11s12;s1s3s7;s2s4s7;s10;s11;s1;s18;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27427.inp" -scrdir="/scratch/" chk=000290097-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 000290097 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 16 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 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 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| 0.000260 0.000074 0.087793 0.027021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.601703e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.9369447017 234 544 234 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 244.15809999999988 AuxInfo=1/0/N:19,16,17,18,12,13,8,9,10,11,5,6,15,14,7,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,17.1,18.1/rA:41OOO1O1CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s5;s6;s10;s11s12;s1s3s7;s2s4s7;s10;s11;s1;s18;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.911588 0.000000 2.330862 3.083046 0.000000 4.761616 2.317561 3.654577 0.000000 3.985155 4.564258 4.665482 3.704976 0.000000 3.377998 4.401819 4.691117 4.346948 1.549458 0.000000 2.422092 2.412448 2.474600 2.494278 2.479392 2.481732 0.000000 3.191406 3.804305 3.288485 2.895603 1.545368 2.428471 1.579485 0.000000 2.801869 2.962813 3.772556 3.502967 2.426407 1.544404 1.581954 2.515560 0.000000 4.940865 6.084351 5.785288 5.038900 1.543522 2.556689 3.889298 2.630458 3.829504 0.000000 4.748095 5.430798 6.177566 5.403030 2.555367 1.543414 3.889483 3.830172 2.628606 3.089469 0.000000 5.774553 6.923569 6.966678 6.104461 2.504215 2.841852 4.875999 3.915592 4.327411 1.527477 2.556096 0.000000 5.712767 6.676511 7.117561 6.232196 2.842850 2.503463 4.876507 4.329377 3.914094 2.556593 1.527559 1.360159 0.000000 1.394072 2.868119 1.251926 3.504760 3.683306 3.493413 1.534550 2.525347 2.622709 4.854120 4.968168 5.901837 5.948495 0.000000 3.676245 1.398834 2.835451 1.248048 3.434965 3.667411 1.533392 2.566226 2.543749 4.904510 4.833603 5.894296 5.864031 2.480874 0.000000 6.095244 6.769821 6.477201 5.229214 2.573688 3.937955 4.748470 3.284050 4.998738 1.549753 4.415356 2.536907 3.730842 5.755775 5.449708 0.000000 4.994236 6.058112 6.781274 6.530040 3.938031 2.574047 4.750085 5.001133 3.280453 4.420102 1.549581 3.733307 2.537260 5.535742 5.758298 5.845479 0.000000 1.498043 4.984846 2.762815 5.959706 5.366511 4.796375 3.811112 4.464434 4.282044 6.148724 6.114478 7.002488 7.001459 2.456870 4.906265 7.253667 6.186621 0.000000 2.491791 6.020015 3.326185 6.521528 5.616331 5.347545 4.488298 4.645281 5.171656 6.078096 6.715175 7.055394 7.318631 3.217479 5.654271 7.023072 6.944400 1.530754 0.000000 4.801251 4.480510 5.200284 3.358739 1.112092 2.169321 2.870431 2.175582 2.733622 2.163116 2.725282 2.834189 3.029524 4.300319 3.351442 2.722592 4.224000 6.239762 6.595589 0.000000 2.917984 4.977283 4.632478 5.073301 2.168492 1.110985 2.871039 2.733061 2.171843 2.729647 2.166987 3.030717 2.835776 3.421614 4.292575 4.228578 2.730831 4.165742 4.586801 3.075753 0.000000 2.876554 4.527022 3.195221 3.822804 2.179565 2.855155 2.213548 1.106941 3.134995 2.752493 4.306400 4.100297 4.656701 2.504523 3.405009 3.463161 5.324093 3.915693 3.796156 3.074239 2.713876 0.000000 4.050455 3.945436 3.531263 2.420265 2.233190 3.401746 2.215748 1.101748 3.368815 3.123341 4.675965 4.508550 5.061907 3.115026 2.569774 3.254571 5.956817 5.215344 5.290114 2.458030 3.811992 1.791876 0.000000 3.818857 2.769973 4.447175 3.300044 2.854771 2.181195 2.211623 3.134825 1.107426 4.306533 2.752308 4.657780 4.102291 3.441688 2.513174 5.319959 3.457944 5.273854 6.226624 2.715319 3.073303 3.972117 3.755062 0.000000 2.457217 3.167147 3.814446 4.295276 3.400917 2.230316 2.227986 3.375437 1.100165 4.677636 3.114463 5.057429 4.500886 2.667050 3.169810 5.957601 3.242359 3.794801 4.914858 3.810288 2.457002 3.765359 4.280154 1.783184 0.000000 4.570655 6.408387 5.571477 5.530065 2.166220 2.880873 4.048432 2.774323 4.127422 1.114406 3.631491 2.152548 3.152816 4.678465 5.263692 2.164571 4.719906 5.589125 5.312592 3.070709 2.611541 2.437447 3.382323 4.831412 4.809513 0.000000 5.325820 5.179741 6.461543 5.093205 2.875865 2.166747 4.046579 4.124834 2.774772 3.625340 1.114480 3.148954 2.152156 5.315857 4.651932 4.705715 2.164129 6.764159 7.469803 2.601998 3.073843 4.828327 4.800695 2.439607 3.374783 4.377361 0.000000 6.744419 7.987382 7.925475 7.033538 3.499647 3.933996 5.914904 4.833115 5.426459 2.242755 3.543411 1.100412 2.127102 6.899357 6.912471 2.739966 4.574367 7.896782 7.810483 3.761431 4.023273 4.920957 5.321103 5.741936 6.142628 2.683623 4.085498 0.000000 6.652012 7.600337 8.163091 7.229262 3.935146 3.498901 5.915692 5.428480 4.831903 3.543651 2.243498 2.127054 1.100420 6.971986 6.864995 4.571322 2.739597 7.898364 8.236440 4.022396 3.762841 5.740638 6.147171 4.923692 5.311922 4.089068 2.685749 2.436155 0.000000 5.909295 6.518879 5.947458 4.823094 2.841445 4.321532 4.544252 2.993903 5.141245 2.204943 5.097266 3.502789 4.639732 5.411141 5.142638 1.105256 6.521129 6.975355 6.639255 3.054594 4.563134 3.079579 2.689956 5.522523 6.099322 2.509479 5.374097 3.788398 5.560549 0.000000 6.876878 7.848681 7.380351 6.322851 3.535101 4.749497 5.755563 4.267702 5.947225 2.204902 5.071794 2.782629 4.110680 6.662782 6.533506 1.106026 6.406250 7.940479 7.562417 3.753360 4.888089 4.262743 4.272164 6.314477 6.849855 2.519063 5.453400 2.544388 4.781308 1.787580 0.000000 6.675129 6.757204 6.933930 5.079429 2.838869 4.203523 5.007795 3.696804 5.155439 2.198346 4.460104 2.816732 3.804538 6.212053 5.459474 1.105924 5.970127 7.940995 7.859621 2.531384 4.736955 4.153436 3.529362 5.244460 6.188843 3.094761 4.492377 3.014511 4.557849 1.788825 1.787893 0.000000 6.098362 6.935810 7.858566 7.351966 4.748736 3.535320 5.756574 5.948793 4.264971 5.074560 2.204794 4.112077 2.782526 6.617531 6.660739 6.402998 1.106002 7.273658 8.021633 4.881985 3.760888 6.317411 6.847910 4.258729 4.260114 5.465650 2.518803 4.783424 2.544045 7.191580 6.874797 6.416320 0.000000 4.776265 6.558149 6.798043 7.057076 4.206406 2.838810 5.010950 5.160472 3.691794 4.470222 2.198260 3.810266 2.817731 5.553015 6.219049 5.978173 1.106022 5.794789 6.430418 4.735713 2.539977 5.251632 6.193712 4.147435 3.517076 4.512795 3.094529 4.564426 3.013157 6.626075 6.428261 6.289721 1.787816 0.000000 4.708821 5.483511 6.442745 6.318619 4.320518 2.842743 4.546044 5.143070 2.990566 5.101302 2.204431 4.641464 3.502815 5.234160 5.429782 6.519463 1.105343 5.875506 6.845738 4.556775 3.064444 5.527949 6.094860 3.071016 2.677961 5.388627 2.507827 5.562856 3.788026 7.079368 7.193406 6.615381 1.787176 1.789922 0.000000 4.869341 0.995009 3.757750 2.397941 5.284869 5.254654 3.284411 4.528549 3.857038 6.797373 6.197286 7.649014 7.415606 3.756191 1.968254 7.334714 6.871191 5.870656 6.874399 5.046240 5.905049 5.308993 4.472662 3.486291 4.109477 7.195488 5.817123 8.691151 8.319378 7.038263 8.432434 7.216571 7.685946 7.445147 6.281325 0.000000 2.122396 4.732272 2.444882 5.910314 5.992277 5.489783 4.070875 4.928766 4.710908 6.920721 6.837905 7.851035 7.829347 2.578370 4.865095 7.934627 6.937905 1.103972 2.189832 6.757754 5.015152 4.503506 5.532634 5.582059 4.201458 6.442883 7.364254 8.784061 8.752062 7.565653 8.691655 8.556189 8.023381 6.656073 6.503598 5.515114 0.000000 2.055454 5.567474 3.754558 6.743422 5.842545 5.014372 4.461169 5.175512 4.571419 6.573211 6.147115 7.220990 7.068027 3.279305 5.615705 7.817508 5.944455 1.101618 2.198524 6.730133 4.286652 4.660856 6.038255 5.551246 3.879451 6.001371 6.857145 8.102755 7.861294 7.667940 8.457870 8.502860 6.984096 5.446833 5.584597 6.481888 1.810545 0.000000 3.445588 6.902433 4.134235 7.519274 6.715342 6.401043 5.542898 5.743292 6.199144 7.125094 7.724766 8.066166 8.320076 4.193966 6.643812 8.053185 7.840220 2.168668 1.105860 7.700577 5.595565 4.879126 6.351368 7.245936 5.846338 6.306646 8.504083 8.780936 9.199378 7.648598 8.536808 8.920705 8.900184 7.254812 7.708497 7.725064 2.552464 2.540106 0.000000 2.727962 6.466817 4.008582 6.785536 5.246811 4.968633 4.614711 4.511427 5.110583 5.472376 6.237460 6.346124 6.664782 3.618203 5.953246 6.474982 6.456692 2.184757 1.103842 6.303984 4.072389 3.563365 5.254207 6.209129 4.924294 4.599742 7.098861 7.019365 7.533765 6.199967 6.902441 7.379219 7.494648 5.836311 6.514884 7.371932 3.107858 2.552112 1.789307 0.000000 2.800084 5.789856 2.855985 6.005828 5.465347 5.485823 4.281894 4.285685 5.267108 5.940570 6.951992 7.101523 7.505822 3.034837 5.291774 6.678045 7.401880 2.181673 1.102941 6.384961 4.867745 3.422037 4.728477 6.267409 5.200777 5.218287 7.623594 7.843615 8.494041 6.140132 7.248252 7.501248 8.491213 6.995293 7.332665 6.564465 2.513579 3.111143 1.787508 1.797854 0.000000 C15H22O4 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 0 244.15809999999988 AuxInfo=1/0/N:19,16,17,18,12,13,8,9,10,11,5,6,15,14,7,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3,17.1,18.1/rA:41OOO1O1CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s5;s6;s10;s11s12;s1s3s7;s2s4s7;s10;s11;s1;s18;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4561563 0.2604872 0.2364839 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= 11462 LenP2D= 36877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.26D-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= 227 227 228 228 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -884.082073423664 -883.992026981231 0.090046442433 -884.342503307328 -0.350476326097 -884.420069228438 -0.077565921109 -884.556557989165 -0.136488760728 -884.562937386626 -0.006379397460 -884.563461975495 -0.000524588869 -884.563798780138 -0.000336804644 -884.563821530339 -0.000022750201 -884.563883661279 -0.000062130940 -884.563883746464 -0.000000085185 -884.563884128773 -0.000000382308 -884.563884264992 -0.000000136220 -884.563884321520 -0.000000056528 -884.563884324803 -0.000000003283 -884.563884325022 -0.000000000219 -884.563884325039 -0.000000000017 -884.563884325072 -0.000000000033 -884.563884325 18 8.802211793430e+02 -5.156417203750e+03 1.845695195380e+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=384502026. 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= 1.17D-14 1.00D-09 XBig12= 2.05D+02 8.25D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 8.03D+01 2.77D+00. 123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.66D-01 3.83D-02. 123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 6.91D-05 7.18D-04. 65 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 8.10D-09 8.77D-06. 5 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 7.63D-13 1.21D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 6.31D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 564 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.886 -4.157 157.223 3.189 6.734 165.630 268.861 -9.304 269.929 1.291 23.149 295.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3839.300S 2018-04-12T17:52:18.000+02:00 -18.81215 -18.80933 -18.77103 -18.76256 -10.04067 -10.03275 -9.96073 -9.94645 -9.90524 -9.90511 -9.90255 -9.90093 -9.89850 -9.89762 -9.89660 -9.89428 -9.89378 -9.88367 -9.88203 -1.02137 -1.00977 -0.94026 -0.93331 -0.79135 -0.74631 -0.70981 -0.70413 -0.67449 -0.64017 -0.63970 -0.60414 -0.58633 -0.57129 -0.54386 -0.51690 -0.51048 -0.50040 -0.47844 -0.46147 -0.44275 -0.42591 -0.41997 -0.41829 -0.40744 -0.39815 -0.39439 -0.38988 -0.37802 -0.37589 -0.37137 -0.35912 -0.35755 -0.34894 -0.34674 -0.34259 -0.33253 -0.32708 -0.31990 -0.31276 -0.30911 -0.30457 -0.30243 -0.29511 -0.29356 -0.27940 -0.27578 -0.26276 -0.26143 -0.25720 -0.23556 -0.22860 -0.20908 -0.05598 -0.04916 -0.01555 0.03293 0.04624 0.06836 0.08654 0.08781 0.09585 0.09866 0.10305 0.11238 0.11640 0.12943 0.13307 0.13556 0.14254 0.14331 0.14610 0.14748 0.15129 0.15358 0.15641 0.16419 0.16843 0.17140 0.17320 0.17901 0.18761 0.19191 0.19765 0.19853 0.20373 0.21318 0.21635 0.22511 0.23393 0.23705 0.24323 0.24680 0.25435 0.25970 0.26409 0.27270 0.27918 0.28754 0.29399 0.29777 0.30136 0.30770 0.31431 0.31939 0.32745 0.33042 0.34255 0.36012 0.36349 0.36517 0.37098 0.38851 0.39825 0.40117 0.40811 0.41091 0.41896 0.42558 0.42851 0.44080 0.45560 0.46029 0.46432 0.48022 0.48440 0.49469 0.49826 0.50568 0.52277 0.52669 0.54684 0.54924 0.55326 0.56252 0.58244 0.60393 0.61118 0.62985 0.64951 0.67400 0.68478 0.70327 0.72963 0.73389 0.76242 0.77194 0.78535 0.80601 0.81604 0.83415 0.85029 0.85275 0.86258 0.87137 0.89785 0.91277 0.91370 0.93188 0.94518 0.95123 0.96329 0.96964 0.97445 1.00667 1.03104 1.05766 1.06687 1.08035 1.08267 1.08787 1.09449 1.10052 1.10277 1.11754 1.12639 1.13099 1.13510 1.14478 1.16619 1.18619 1.22753 1.24344 1.25767 1.27302 1.28422 1.30899 1.37460 1.43499 1.47134 1.56792 1.59342 1.65268 1.71090 1.72887 1.79921 22.37008 22.44333 22.48530 22.50799 22.55090 22.59031 22.60833 22.62086 22.64661 22.66856 22.68942 22.70899 22.71180 22.71576 22.75452 41.46586 41.51412 41.53855 41.56914 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 O 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 -0.267784 -0.411013 -0.227068 -0.215573 -0.086130 -0.091165 0.267303 -0.655832 -0.620695 -0.135206 -0.136102 -0.216041 -0.216418 0.175102 0.097545 -0.740692 -0.743117 -0.257695 -0.667247 0.245945 0.258195 0.224706 0.269823 0.225688 0.249354 0.206648 0.208978 0.200276 0.199949 0.227402 0.210869 0.221617 0.212369 0.219592 0.225183 0.382114 0.238355 0.223231 0.220592 0.225048 0.251895 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 O C C C C C C C C C C C C C C C -0.267784 -0.028899 -0.227068 -0.215573 0.159815 0.167029 0.267303 -0.161303 -0.145653 0.071442 0.072876 -0.015765 -0.016469 0.175102 0.097545 -0.080805 -0.085973 0.203891 0.030288 0.00000 2.76007963e-01 -1.07944428e+00 -4.76359047e-01 1.76886216e+02 -4.15722075e+00 1.57223223e+02 3.18947979e+00 6.73381519e+00 1.65630466e+02 -11.3369 -0.0008 -0.0007 -0.0005 2.6307 6.9438 15.9537 24.2634 47.3304 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 15.5651 23.9316 47.2642 56.3757 70.6122 75.5405 87.5641 128.7688 145.4161 186.9653 192.6426 208.8594 223.7047 228.7914 238.4794 262.1482 263.0111 283.5526 309.6810 326.5108 367.1822 398.4517 419.8349 432.4854 458.6832 476.7553 485.4018 514.6270 552.0178 579.5747 606.3102 662.0887 697.8237 718.9081 724.4283 740.2028 758.7501 792.1114 802.2796 815.5413 851.5672 857.2782 877.4794 941.4374 955.1442 968.7581 970.5123 986.9386 1012.4721 1019.1334 1031.5421 1045.6626 1065.7979 1071.3908 1086.7044 1093.2355 1093.7365 1104.7945 1125.6986 1131.7072 1148.6290 1155.6156 1158.5711 1180.8647 1230.4083 1234.5873 1247.1504 1262.4181 1271.4323 1276.8295 1282.0085 1288.1848 1298.8762 1299.8965 1324.2285 1327.6159 1349.4154 1354.0250 1357.0314 1365.7180 1384.5540 1390.1708 1390.5333 1455.9089 1457.8846 1461.6535 1463.5142 1474.3537 1475.1024 1476.3461 1477.6220 1484.1880 1621.7782 1654.7231 1660.4790 2917.7450 2918.7332 2950.6505 2971.6463 2972.8671 2974.3718 2992.9115 2999.5164 3001.8373 3031.7926 3068.4119 3069.4505 3072.2809 3074.3346 3075.5711 3087.7222 3088.3533 3093.4699 3098.3031 3108.0524 3119.8471 3520.8729 4.1490 4.7243 3.8892 3.6898 4.8782 3.3821 4.4043 4.0231 4.4251 2.2162 2.2783 1.2739 1.2883 1.3262 2.1655 3.1637 2.8125 2.5597 2.9613 3.6753 5.0836 3.1906 3.9873 3.7453 3.5764 2.4339 3.4705 2.4353 2.8344 1.5391 3.7498 3.2904 4.7766 2.7301 3.9832 3.0506 1.9915 2.4910 2.3949 1.5602 2.1009 2.2548 2.2054 1.4487 1.6396 1.7271 1.3009 3.3797 2.7902 3.0245 3.2156 2.6763 1.8185 1.9473 2.6245 2.6935 2.1945 2.6976 1.6302 2.5885 2.5650 1.6824 1.8179 1.2499 1.4364 1.6055 1.7378 1.2919 1.3597 1.1193 1.3662 1.3626 1.8764 1.3119 1.4564 1.4774 1.8203 1.3602 1.5576 1.4623 1.2121 1.2354 1.2561 1.0952 1.0804 1.0975 1.0446 1.0455 1.0479 1.0565 1.0554 1.0510 10.2833 7.8280 9.3508 1.0806 1.0807 1.0827 1.0773 1.0413 1.0353 1.0359 1.0676 1.0658 1.0594 1.0990 1.0994 1.0993 1.0946 1.0898 1.0975 1.0986 1.1029 1.0966 1.0982 1.1066 1.0641 0.0006 0.0016 0.0051 0.0069 0.0143 0.0114 0.0199 0.0393 0.0551 0.0456 0.0498 0.0327 0.0380 0.0409 0.0726 0.1281 0.1146 0.1213 0.1673 0.2309 0.4038 0.2985 0.4141 0.4127 0.4433 0.3259 0.4818 0.3800 0.5089 0.3046 0.8122 0.8498 1.3704 0.8313 1.2316 0.9848 0.6755 0.9208 0.9082 0.6114 0.8976 0.9763 1.0005 0.7565 0.8813 0.9550 0.7220 1.9396 1.6852 1.8508 2.0159 1.7241 1.2170 1.3170 1.8261 1.8967 1.5467 1.9400 1.2171 1.9533 1.9939 1.3238 1.4377 1.0269 1.2812 1.4418 1.5925 1.2131 1.2950 1.0751 1.3229 1.3322 1.8651 1.3061 1.5047 1.5342 1.9530 1.4692 1.6900 1.6069 1.3690 1.4067 1.4310 1.3678 1.3530 1.3815 1.3183 1.3390 1.3435 1.3567 1.3576 1.3640 15.9354 12.6284 15.1902 5.4201 5.4242 5.5539 5.6050 5.4220 5.3963 5.4672 5.6590 5.6584 5.7373 6.0963 6.1027 6.1133 6.0953 6.0738 6.1649 6.1737 6.2184 6.2022 6.2505 6.3459 7.7722 0.0885 0.8009 0.4809 0.4468 0.3200 0.3853 0.4298 0.6919 1.7461 1.4817 0.1931 1.7185 0.2184 0.2455 0.5046 0.3133 2.4721 3.3561 4.3394 4.0329 5.6412 5.5589 2.2872 1.9086 0.6996 2.1179 11.7174 6.3050 21.4152 97.7083 27.9674 36.9798 4.3431 22.5397 1.8774 5.5293 28.7461 5.5911 2.7233 5.8977 1.2666 0.1398 8.8446 5.5124 3.5213 22.0855 4.3430 60.6020 57.4257 37.0612 15.4221 45.6082 11.4193 34.0708 23.7657 65.5485 73.0490 92.9635 3.9729 35.6444 117.3481 9.9838 52.9249 0.4888 7.3858 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