Gaussian 09 GINC-KIMIK2032 CBGUSER 000245409 EM64L-G09RevD.01 1-Feb-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 248.14679999999987 0 1 AuxInfo=1/0/N:19,11,9,10,16,14,7,8,17,15,18,13,12,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:11.3,13.3,15.1,16.1/rA:41OOOO1O1CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s2s4s6;s3;s13;s2s13;s14;s3s16;s1s5;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2756.inp" -scrdir="/scratch/" chk=000245409.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 000245409 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 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 15.9949146 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 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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 19 6 18 12 15 13 17 12 18 7 8 12 9 20 21 10 22 23 11 24 25 11 26 27 28 29 14 15 30 16 31 32 33 34 17 35 36 37 38 19 39 40 41 1.4576 1.3839 1.3711 1.4582 1.4465 1.4533 1.208 1.2058 1.5389 1.5317 1.5441 1.532 1.107 1.1103 1.5323 1.1083 1.1124 1.5348 1.11 1.106 1.534 1.1126 1.1056 1.1066 1.1064 1.5357 1.5383 1.1106 1.5374 1.1091 1.1034 1.1023 1.1065 1.5344 1.1041 1.1031 1.1013 1.1016 1.4881 1.1006 1.1022 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 12 13 1 1 1 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 2 2 4 3 3 3 14 14 15 13 13 13 16 16 31 2 2 2 13 13 33 14 14 14 17 17 35 3 3 3 16 16 37 1 1 5 18 18 18 39 39 40 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 15 17 7 8 12 8 12 12 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 4 6 6 14 15 30 15 30 30 16 31 32 31 32 32 13 33 34 33 34 34 17 35 36 35 36 36 16 37 38 37 38 38 5 19 19 39 40 41 40 41 41 122.1717 118.1553 109.9874 101.7672 110.874 109.1294 113.6934 109.6813 111.2516 111.0895 110.2592 108.2366 111.1835 110.5129 105.3692 111.1398 108.7101 110.3805 110.4868 110.4317 105.5329 111.3033 109.826 109.6448 109.4982 110.2383 106.2003 111.5279 109.2946 109.6817 109.6999 110.3365 106.1514 110.816 110.068 109.8318 110.0888 109.8339 106.0942 122.3654 109.5722 128.0283 107.0818 106.4056 104.2334 113.9753 113.7279 110.5964 105.4677 111.7374 110.7889 111.8567 111.0106 106.0807 108.7341 109.9984 102.1344 113.6679 111.3374 110.3371 105.6062 111.0239 111.1727 111.282 111.6037 106.2494 107.994 106.4246 104.0946 113.2915 113.9428 110.3625 122.7608 107.7717 129.4597 111.0031 112.5337 110.2303 108.3953 107.4185 107.0481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 6 6 15 15 12 12 12 17 17 17 13 13 13 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 1 1 7 7 8 8 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 3 3 3 15 15 15 30 30 30 3 3 3 14 14 14 30 30 30 13 13 13 31 31 31 32 32 32 14 14 14 35 35 35 36 36 36 1 1 1 5 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 6 6 6 18 18 12 12 15 15 15 13 13 13 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 7 8 12 5 19 4 6 13 33 34 14 15 30 16 37 38 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 2 4 2 4 2 4 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 16 31 32 16 31 32 16 31 32 2 33 34 2 33 34 2 33 34 17 35 36 17 35 36 17 35 36 3 37 38 3 37 38 3 37 38 39 40 41 39 40 41 -176.0321 -54.7843 68.0949 5.7189 -175.2108 3.8087 -178.1573 -89.6994 35.3666 152.5311 20.09 -102.1597 140.9034 -13.3266 108.6233 -134.7589 171.0772 -65.1994 49.5766 51.8102 175.5336 -69.6904 -73.4542 50.2692 165.0452 -165.5501 -43.7379 71.567 -51.6153 70.1969 -174.4981 72.8072 -165.3806 -50.0757 14.2415 -167.8667 -96.4485 81.4433 136.8947 -45.2135 -54.033 67.3946 -176.2714 -177.2274 -55.7997 60.5343 66.1262 -172.4462 -56.1122 53.8478 -67.6213 176.387 -66.9235 171.6074 55.6156 176.7012 55.2321 -60.7596 57.2789 -64.7334 178.8116 -64.3397 173.648 57.193 179.1734 57.1612 -59.2938 -57.1815 64.8186 -178.713 64.0521 -173.9478 -57.4794 -179.3441 -57.344 59.1244 -18.6141 -140.3616 101.5829 98.7747 -22.9728 -141.0283 -133.199 105.0535 -13.002 -147.0213 90.0948 -35.2574 95.2005 -27.6834 -153.0356 -34.4115 -157.2954 77.3524 10.4708 -110.2652 131.6783 132.141 11.405 -106.6514 -109.5803 129.6837 11.6272 1.1222 -116.4908 116.2335 121.6897 4.0767 -123.199 -119.8051 122.5819 -4.6938 -133.5647 -11.8789 107.5392 45.4227 167.1085 -73.4734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11287 LenP2D= 36062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.64D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00061 0.00162 0.00430 0.00486 0.00509 0.00569 0.00629 0.00943 0.01507 0.01862 0.02097 0.02329 0.02760 0.03033 0.03253 0.03671 0.03953 0.04133 0.04166 0.04377 0.04673 0.04787 0.04816 0.04983 0.05082 0.05223 0.05356 0.05476 0.05488 0.05621 0.05764 0.06011 0.06154 0.06259 0.06408 0.06665 0.06784 0.06949 0.07435 0.07515 0.07554 0.07918 0.07988 0.08019 0.08095 0.08201 0.08212 0.08405 0.08836 0.09487 0.10018 0.11264 0.11355 0.11648 0.12017 0.12164 0.14045 0.14476 0.15394 0.15763 0.16030 0.16573 0.16644 0.18195 0.18566 0.21096 0.21240 0.21960 0.23195 0.24542 0.25042 0.25450 0.27052 0.27224 0.27394 0.27813 0.27938 0.28056 0.28240 0.28852 0.29087 0.29195 0.29495 0.30048 0.31218 0.32364 0.32438 0.32568 0.32584 0.32609 0.32748 0.32910 0.32938 0.32968 0.32981 0.33024 0.33049 0.33069 0.33187 0.33298 0.33348 0.33389 0.33420 0.33445 0.33494 0.33558 0.33628 0.33773 0.33997 0.35847 0.38298 0.41996 0.45668 0.52959 0.89454 0.98719 RFO step: Lambda=-4.55814266D-09. 1 2 0.00096720 0.00000048 0.00000031 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.85171 2.64023 2.63323 2.82240 2.81690 2.81567 2.36384 2.36680 2.93029 2.92291 2.92216 2.92225 2.08649 2.09182 2.92904 2.09395 2.08498 2.92415 2.09547 2.09091 2.92127 2.08699 2.09151 2.09768 2.09142 2.92205 2.91171 2.08897 2.93210 2.08217 2.08871 2.08495 2.08028 2.91352 2.08748 2.08438 2.08536 2.09461 2.85679 2.07802 2.08297 2.08820 2.06116 2.04896 1.89798 1.80108 1.90367 1.92504 1.94959 1.92403 1.95446 1.95696 1.90449 1.86199 1.95103 1.90844 1.87712 1.97318 1.85724 1.91191 1.90858 1.92398 1.88595 1.93588 1.92452 1.90101 1.90953 1.92930 1.86224 1.95450 1.90266 1.89437 1.91530 1.92307 1.87191 1.93556 1.90346 1.92277 1.91436 1.91992 1.86641 2.16337 1.93266 2.18371 1.84901 1.85422 1.87800 2.00252 1.96575 1.90605 1.79634 1.96217 1.91714 1.96219 1.92480 1.89955 1.92344 1.90745 1.83442 1.95203 1.91513 1.92782 1.78464 1.92437 1.96547 1.93841 1.96204 1.88834 1.85153 1.87574 1.89337 1.98720 1.94491 1.90700 2.15247 1.92617 2.20428 1.91520 1.93330 1.90803 1.92712 1.90380 1.87570 2.88540 -1.32298 0.83036 -0.00806 -3.12679 0.13845 -3.08834 -1.84339 0.30838 2.37754 0.17229 -1.96472 2.27875 0.24498 2.37682 -1.84641 2.95938 -1.15261 0.87055 0.91673 3.08793 -1.17210 -1.26805 0.90315 2.92630 -2.85743 -0.76208 1.27262 -0.87779 1.21755 -3.03093 1.29002 -2.89782 -0.86312 0.74415 -2.48384 -1.23352 1.82167 2.86765 -0.36033 -0.97993 1.13813 -3.10708 -3.12506 -1.00699 1.03098 1.08152 -3.08360 -1.04562 0.90505 -1.21770 3.03191 -1.16065 2.99978 0.96620 3.05151 0.92875 -1.10482 0.99322 -1.11674 3.12300 -1.13363 3.03959 0.99614 3.10375 0.99379 -1.04966 -0.95560 1.14791 -3.08703 1.15988 -3.01980 -0.97156 -3.06591 -0.96241 1.08583 -0.51465 -2.63005 1.53519 1.52492 -0.59048 -2.70843 -2.56319 1.60459 -0.51335 -2.89442 1.26321 -0.88249 1.35218 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0.00008 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00009 0.00005 0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00004 0.00000 0.00006 0.00001 -0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00007 -0.00005 0.00004 0.00001 0.00002 0.00005 0.00002 -0.00008 -0.00017 -0.00012 -0.00016 -0.00022 -0.00032 -0.00029 0.00038 0.00046 0.00038 -0.00044 -0.00044 -0.00046 0.00013 0.00010 0.00013 0.00008 0.00005 0.00007 0.00016 0.00013 0.00016 -0.00020 -0.00019 -0.00016 -0.00015 -0.00013 -0.00011 -0.00022 -0.00020 -0.00017 0.00003 0.00000 0.00000 -0.00003 0.00006 0.00003 0.00004 0.00005 0.00003 0.00006 0.00007 0.00006 0.00002 0.00003 0.00001 0.00011 0.00011 0.00011 0.00010 0.00011 0.00010 0.00005 0.00006 0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00017 -0.00015 -0.00016 -0.00021 -0.00020 -0.00020 -0.00015 -0.00014 -0.00014 -0.00097 -0.00095 -0.00093 -0.00094 -0.00092 -0.00090 -0.00096 -0.00094 -0.00092 -0.00012 -0.00018 -0.00016 -0.00011 -0.00017 -0.00015 -0.00013 -0.00019 -0.00017 0.00034 0.00030 0.00032 0.00036 0.00032 0.00035 0.00037 0.00033 0.00035 -0.00058 -0.00068 -0.00066 -0.00068 -0.00078 -0.00076 2.85172 2.64021 2.63324 2.82241 2.81684 2.81569 2.36385 2.36680 2.93029 2.92290 2.92212 2.92224 2.08649 2.09181 2.92903 2.09395 2.08498 2.92416 2.09547 2.09092 2.92127 2.08700 2.09152 2.09768 2.09142 2.92202 2.91175 2.08896 2.93211 2.08216 2.08871 2.08494 2.08028 2.91355 2.08747 2.08439 2.08536 2.09460 2.85679 2.07802 2.08298 2.08818 2.06115 2.04895 1.89797 1.80111 1.90370 1.92506 1.94958 1.92401 1.95441 1.95693 1.90449 1.86198 1.95103 1.90846 1.87715 1.97313 1.85726 1.91190 1.90861 1.92398 1.88597 1.93590 1.92452 1.90101 1.90953 1.92929 1.86224 1.95448 1.90267 1.89437 1.91530 1.92308 1.87191 1.93557 1.90346 1.92276 1.91435 1.91993 1.86642 2.16341 1.93267 2.18366 1.84902 1.85420 1.87798 2.00245 1.96575 1.90614 1.79635 1.96218 1.91715 1.96217 1.92480 1.89954 1.92344 1.90748 1.83443 1.95194 1.91518 1.92783 1.78466 1.92437 1.96544 1.93845 1.96201 1.88834 1.85160 1.87575 1.89332 1.98717 1.94491 1.90700 2.15247 1.92617 2.20430 1.91519 1.93326 1.90810 1.92707 1.90384 1.87570 2.88543 -1.32293 0.83038 -0.00814 -3.12697 0.13833 -3.08849 -1.84362 0.30807 2.37725 0.17266 -1.96426 2.27913 0.24454 2.37639 -1.84687 2.95950 -1.15251 0.87067 0.91681 3.08798 -1.17202 -1.26790 0.90328 2.92646 -2.85763 -0.76227 1.27246 -0.87794 1.21742 -3.03104 1.28980 -2.89802 -0.86329 0.74418 -2.48384 -1.23352 1.82164 2.86771 -0.36031 -0.97989 1.13818 -3.10705 -3.12499 -1.00692 1.03104 1.08155 -3.08357 -1.04561 0.90516 -1.21759 3.03202 -1.16056 2.99988 0.96630 3.05156 0.92882 -1.10477 0.99316 -1.11679 3.12295 -1.13369 3.03954 0.99609 3.10371 0.99376 -1.04969 -0.95561 1.14790 -3.08705 1.15986 -3.01982 -0.97158 -3.06593 -0.96242 1.08582 -0.51481 -2.63020 1.53503 1.52471 -0.59068 -2.70863 -2.56334 1.60446 -0.51349 -2.89539 1.26226 -0.88342 1.35123 -0.77430 -2.91998 -0.87454 -3.00007 1.13743 0.64798 -1.41462 2.75762 2.76338 0.70078 -1.41016 -1.39645 2.82413 0.71319 -0.55650 -2.61571 1.50091 1.49606 -0.56315 -2.72971 -2.66852 1.55545 -0.61111 -2.92572 -0.79359 1.27016 0.23947 2.37160 -1.84784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.004541 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310586e-08 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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 19 6 18 12 15 13 17 12 18 7 8 12 9 20 21 10 22 23 11 24 25 11 26 27 28 29 14 15 30 16 31 32 33 34 17 35 36 37 38 19 39 40 41 1.5091 1.3972 1.3934 1.4936 1.4906 1.49 1.2509 1.2525 1.5506 1.5467 1.5463 1.5464 1.1041 1.1069 1.55 1.1081 1.1033 1.5474 1.1089 1.1065 1.5459 1.1044 1.1068 1.11 1.1067 1.5463 1.5408 1.1054 1.5516 1.1018 1.1053 1.1033 1.1008 1.5418 1.1046 1.103 1.1035 1.1084 1.5117 1.0996 1.1023 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 12 13 1 1 1 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 2 2 4 3 3 3 14 14 15 13 13 13 16 16 31 2 2 2 13 13 33 14 14 14 17 17 35 3 3 3 16 16 37 1 1 5 18 18 18 39 39 40 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 15 17 7 8 12 8 12 12 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 4 6 6 14 15 30 15 30 30 16 31 32 31 32 32 13 33 34 33 34 34 17 35 36 35 36 36 16 37 38 37 38 38 5 19 19 39 40 41 40 41 41 118.0956 117.3968 108.746 103.1944 109.072 110.2968 111.703 110.2388 111.9822 112.1253 109.1194 106.6842 111.786 109.3457 107.5513 113.0551 106.412 109.5442 109.3536 110.2359 108.0571 110.918 110.2671 108.92 109.408 110.5405 106.6987 111.9843 109.0146 108.5391 109.7386 110.1839 107.2526 110.8993 109.0605 110.1667 109.6849 110.0033 106.9376 123.952 110.7334 125.1173 105.9405 106.2389 107.6012 114.7358 112.6291 109.2089 102.9227 112.424 109.8443 112.425 110.2831 108.8363 110.2048 109.2891 105.1044 111.8432 109.729 110.456 102.2522 110.2584 112.613 111.0625 112.4169 108.1941 106.085 107.4718 108.4823 113.8579 111.435 109.263 123.3276 110.3617 126.2962 109.7331 110.77 109.3221 110.416 109.08 107.4695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 6 6 15 15 12 12 12 17 17 17 13 13 13 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 1 1 7 7 8 8 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 3 3 3 15 15 15 30 30 30 3 3 3 14 14 14 30 30 30 13 13 13 31 31 31 32 32 32 14 14 14 35 35 35 36 36 36 1 1 1 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 6 6 6 18 18 12 12 15 15 15 13 13 13 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 7 8 12 5 19 4 6 13 33 34 14 15 30 16 37 38 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 2 4 2 4 2 4 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 16 31 32 16 31 32 16 31 32 2 33 34 2 33 34 2 33 34 17 35 36 17 35 36 17 35 36 3 37 38 3 37 38 3 37 38 39 40 41 39 40 165.3215 -75.8011 47.5761 -0.4619 -179.152 7.9324 -176.9487 -105.6187 17.6691 136.223 9.8713 -112.5704 130.5629 14.0364 136.1819 -105.7917 169.5597 -66.0397 49.8787 52.5248 176.9254 -67.1562 -72.6542 51.7464 167.6648 -163.7186 -43.6641 72.9157 -50.2939 69.7606 -173.6596 73.9127 -166.0328 -49.4529 42.6365 -142.3136 -70.6757 104.3742 164.3045 -20.6456 -56.1459 65.2101 -178.0226 -179.0526 -57.6965 59.0708 61.9668 -176.6771 -59.9099 51.8557 -69.7691 173.7155 -66.5006 171.8746 55.3591 174.8385 53.2137 -63.3017 56.9074 -63.9843 178.9345 -64.9524 174.1559 57.0747 177.8319 56.9402 -60.141 -54.7516 65.7704 -176.874 66.4563 -173.0217 -55.6661 -175.6639 -55.1419 62.2137 -29.487 -150.691 87.9599 87.3717 -33.8323 -155.1813 -146.8597 91.9363 -29.4128 -165.8379 72.3766 -50.563 77.474 -44.3116 -167.2511 -50.0523 -171.8379 65.2226 37.1329 -81.0419 158.009 158.3362 40.1613 -80.7878 -80.0034 161.8218 40.8727 -31.9046 -149.8863 85.9773 85.6972 -32.2845 -156.4209 -152.9163 89.102 -35.0344 -167.5984 -45.4307 72.8122 13.7595 135.9273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.14679999999987 AuxInfo=1/0/N:19,11,9,10,16,14,7,8,17,15,18,13,12,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:11.3,13.3,15.1,16.1/rA:41OOOO1O1CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s2s4s6;s3;s13;s2s13;s14;s3s16;s1s5;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.504414 0.000000 5.940227 3.588839 0.000000 3.607507 2.261048 4.638706 0.000000 2.274905 3.127277 6.415947 3.996468 0.000000 1.457553 2.383786 5.831746 2.478219 2.823273 0.000000 2.325418 3.247736 6.200429 3.235962 4.263062 1.538908 0.000000 2.462029 3.598054 7.065015 3.019055 2.862007 1.531713 2.570759 0.000000 3.716026 4.184237 6.800055 3.293376 5.318006 2.532177 1.532001 2.975231 0.000000 3.800779 4.459001 7.586856 3.087138 4.298040 2.527234 2.971857 1.532281 2.526305 0.000000 4.187915 4.991826 7.914847 3.758194 5.332991 2.946495 2.532012 2.535007 1.534790 1.534037 0.000000 2.446155 1.371080 4.548531 1.207990 3.142547 1.544077 2.520507 2.538668 3.128313 3.144567 3.740958 0.000000 4.788551 2.435830 1.446463 3.320594 5.485992 4.496851 4.815427 5.741944 5.361257 6.196143 6.471326 3.212578 0.000000 5.594385 3.338763 2.399107 3.142312 6.309402 4.913245 5.075131 5.974215 5.170473 6.044484 6.229657 3.544629 1.535728 0.000000 3.937376 1.458158 2.390678 2.719828 4.127850 3.761124 4.549205 4.835632 5.268033 5.515997 6.110242 2.427515 1.538256 2.577699 0.000000 6.925735 4.512935 2.417455 4.313521 7.336095 6.299713 6.587859 7.264539 6.646774 7.310657 7.616516 4.837226 2.445730 1.537447 3.378708 0.000000 7.052778 4.585034 1.453320 5.068276 7.343761 6.732163 7.128585 7.817898 7.485167 8.137095 8.517312 5.302214 2.375183 2.446882 3.247346 1.534353 0.000000 1.383902 2.870057 6.196571 4.173713 1.205817 2.487508 3.668035 2.999269 4.960955 4.497453 5.218944 3.085054 5.239681 6.196159 4.078213 7.349875 7.295415 0.000000 2.320969 3.777060 6.634017 5.478901 2.439130 3.721421 4.575806 4.371365 6.022833 5.871292 6.419229 4.325846 5.880190 7.055190 4.846153 8.167148 7.881730 1.488131 0.000000 2.607217 3.014144 5.505473 3.456109 4.687810 2.184855 1.107036 3.520020 2.190494 3.970647 3.500999 2.688265 4.183053 4.560316 4.188233 6.085467 6.518019 3.945728 4.631196 0.000000 2.442301 4.056977 7.092033 4.268003 4.494339 2.161096 1.110275 2.883033 2.184449 3.421831 2.840097 3.461042 5.758750 6.133092 5.439804 7.648677 8.110100 3.757714 4.446353 1.763452 0.000000 2.585041 4.362960 7.912246 4.094065 3.077358 2.159515 2.891982 1.108274 3.434581 2.182856 2.849309 3.476138 6.608090 6.948756 5.698097 8.279990 8.764712 3.055160 4.220128 3.890370 2.764645 0.000000 2.826683 3.627743 7.047985 3.098061 2.274306 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6.368654 3.972999 2.908988 4.362336 6.850589 5.468963 5.141086 6.552099 4.898508 6.397865 6.139838 4.409784 2.184727 1.105299 3.502275 2.195035 2.814066 6.957999 8.047297 4.560504 6.170048 7.427083 6.946528 3.968363 5.109589 5.801500 7.436600 7.038951 6.312283 2.404458 1.795031 0.000000 4.563941 2.129945 2.796020 2.375451 3.763246 4.040908 4.864101 4.948944 5.325782 5.455942 6.097134 2.530991 2.203725 2.777440 1.103309 2.974836 3.358955 4.384468 5.536836 4.621276 5.844948 5.905500 4.749729 4.658727 6.160666 4.838068 6.361265 6.942880 6.666392 3.100681 2.765598 3.841531 0.000000 4.387636 2.073500 2.581353 3.703883 3.837978 4.406271 5.075683 5.635920 5.925772 6.453318 6.922550 3.228468 2.175108 3.526414 1.100836 4.029316 3.806753 4.104760 4.838851 4.537828 5.902568 6.385241 5.540314 5.459937 6.619120 6.077629 7.416076 7.597186 7.649382 2.537228 3.798628 4.334346 1.810547 0.000000 6.630847 4.131830 2.901857 3.503848 6.043447 5.705056 6.179928 6.392494 6.039990 6.313778 6.768197 4.212571 2.838464 2.194232 3.109832 1.104648 2.195778 6.695824 7.948999 5.963577 7.275983 7.462148 6.291449 5.046892 6.724277 5.404828 7.162533 7.801944 6.958403 3.905533 2.457902 3.091934 2.483212 3.907951 0.000000 7.726753 5.203694 3.366067 4.729857 7.540534 6.690741 6.785760 7.436995 6.372612 7.111211 7.228647 5.342526 3.397562 2.222655 4.302751 1.103007 2.211487 8.029294 9.267218 6.467858 7.886278 8.475598 7.539733 5.292052 6.810824 6.213661 7.987685 8.280572 7.223342 4.212331 2.735518 2.465651 4.007362 5.125581 1.788226 0.000000 8.008364 5.294903 2.103603 5.545995 7.329522 7.416000 7.825115 8.367924 7.938450 8.526862 8.898926 5.915690 3.245972 3.366791 3.874197 2.229602 1.103524 7.905906 8.873691 7.326413 8.881596 9.370080 8.248611 7.001263 8.496459 7.710634 9.438859 9.868775 9.176565 4.101560 4.227537 3.889017 3.626802 4.115482 2.451706 2.797854 0.000000 8.217678 5.487517 2.120322 5.979191 8.044983 7.553642 7.598881 8.640302 7.580367 8.669013 8.724115 6.192777 3.047895 2.885260 4.281486 2.203333 1.108420 8.395144 9.346474 6.963985 8.640916 9.593909 8.749424 6.630904 7.918110 7.922082 9.658627 9.667977 8.925554 3.567774 3.941534 2.864582 4.386472 4.660342 3.093583 2.446680 1.803724 0.000000 3.323894 4.807382 7.772220 5.836316 2.635954 4.621886 5.714449 5.097148 7.108451 6.635814 7.410623 4.978588 6.979874 7.985319 5.614235 8.758133 8.931693 2.148756 1.099641 5.781210 5.678701 4.996651 4.755075 7.421386 7.883347 6.967573 7.120624 7.444210 8.473278 6.966821 7.637120 8.760232 5.879800 5.203113 8.331769 9.774739 9.167941 9.822741 0.000000 2.566967 4.832022 8.202682 5.930062 3.250681 4.034493 4.771876 4.527548 6.227858 6.039971 6.523856 4.891850 7.164135 8.031186 5.995110 9.060714 9.377331 2.163832 1.102258 4.904312 4.435976 4.127709 4.550704 6.773579 6.849869 6.609808 6.526675 6.342177 7.627220 6.961487 7.569070 8.652881 6.424842 5.787133 8.767543 10.008193 9.807109 10.173392 1.808263 0.000000 2.753545 3.979998 6.862885 5.613050 3.088468 4.158698 4.870212 5.110350 6.377373 6.571872 7.015164 4.519083 6.002806 7.112341 4.877626 8.084243 8.154374 2.147542 1.105027 4.645396 4.845490 5.058883 5.105614 6.695258 6.988614 6.909385 7.268355 7.059782 8.088214 5.747058 6.873331 7.729544 5.458906 4.433505 7.876186 9.102591 8.545924 8.915071 1.795750 1.779706 0.000000 0.5171708 0.2458596 0.1917958 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 11295 LenP2D= 35990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.75D-03 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.186543668168 -921.331408960299 -0.144865292130 -921.421991697411 -0.090582737112 -920.736889658444 0.685102038967 -921.568875574979 -0.831985916536 -921.611206840258 -0.042331265278 -921.632005661606 -0.020798821348 -921.632347521183 -0.000341859578 -921.632360678566 -0.000013157382 -921.632358829491 0.000001849075 -921.632358449493 0.000000379999 -921.632359244561 -0.000000795068 -921.632359457916 -0.000000213355 -921.632359472090 -0.000000014174 -921.632359473263 -0.000000001172 -921.632359473534 -0.000000000271 -921.632359473547 -0.000000000013 -921.632359474 17 9.182296452517e+02 -5.340461998829e+03 1.907761087923e+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. 1.06458350e-02 5.64176617e-01 -4.87141752e-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 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 -0.001441300 -0.002835480 -0.022303105 -0.007441643 -0.012550226 -0.008321402 0.008776844 -0.007594481 -0.012651209 0.004963107 0.050449765 0.047260025 -0.000901732 -0.013917044 0.069077412 0.002868235 -0.001959019 0.003018390 -0.000853517 0.006494064 -0.006152826 -0.006278784 -0.001709323 0.013793537 0.003294161 0.008516398 -0.004059252 -0.001771299 0.006034265 0.008996739 -0.002776942 0.007727795 0.002032642 -0.014967395 -0.041768970 -0.039513068 -0.003797109 -0.007049829 -0.002205443 -0.012998377 0.013451719 -0.002879101 0.002288193 -0.008406536 -0.004378408 0.006376804 0.009157920 0.010849739 0.011765807 -0.005928624 -0.000095194 0.001867804 0.010779149 -0.054004418 0.000738649 -0.017583109 -0.011869651 0.000829297 -0.001329771 0.002222292 -0.000414510 -0.000212370 0.004443088 0.000716088 0.001741398 -0.003244036 0.000107115 0.004624996 -0.005829260 -0.001617761 -0.000307356 0.000150848 -0.000022324 -0.000127706 -0.000981346 -0.003299500 -0.001164541 -0.003221926 -0.001463055 -0.001078269 -0.000082983 -0.001174726 -0.001818620 -0.001802237 0.000272227 0.000752934 0.000176610 -0.007098285 -0.000165969 0.005256514 0.004059820 -0.002848365 -0.003373946 0.001963331 -0.000979780 -0.001970421 0.001543946 0.002155770 0.001833016 0.004924940 0.005375756 0.000497213 0.000022552 -0.001365649 0.000188918 0.000256684 -0.000136533 -0.000556544 0.005085255 0.002488787 0.006232116 0.004758898 0.002719806 0.005504640 -0.000298275 -0.001830977 0.002752358 -0.000211321 0.002650773 0.002937675 0.001348098 -0.000452747 0.002272004 0.069077412 0.012727350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.658516427140 -921.658532904508 -0.000016477368 -921.658532820008 0.000000084500 -921.658532951453 -0.000000131445 -921.658532973849 -0.000000022396 -921.658532978700 -0.000000004851 -921.658532979019 -0.000000000319 -921.658532979013 0.000000000005 -921.658532979007 0.000000000006 -921.658532979 9 9.172465917591e+02 -5.314695627993e+03 1.895507588374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.04063 -0.17392 -0.13105 -0.04481 0.08121 -0.04181 0.05585 -0.40830 -0.31258 0.07464 0.60914 0.20974 0.05475 0.26668 0.23313 0.02003 0.08041 -0.06174 0.09059 0.04566 -0.00985 0.01921 -0.22162 -0.58588 -0.47985 -1.01458 0.05650 0.13890 -0.40850 -0.03359 -0.22968 -0.14855 0.17229 -0.19291 -0.16697 0.00981 -0.25988 -0.24417 -0.31240 0.25379 -1.18634 0.17465 0.06353 0.86547 -0.67056 -1.30526 0.95255 0.80487 0.00858 -0.28203 0.04409 0.05545 -0.11254 0.39081 -0.06716 0.22259 -0.27397 -0.07560 0.13142 -0.10927 0.21771 0.19985 -0.15150 -0.10682 0.00009 -0.25339 -0.02251 -0.11151 0.15409 0.09116 -0.11220 0.02067 -0.01206 0.00583 0.00471 -0.00226 -0.10395 0.00367 0.00390 -0.07633 0.00225 -0.00417 0.00817 -0.00577 0.01353 -0.00699 0.00148 -0.02241 -0.00007 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 O 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 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 O 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 1.13243 0.85920 0.94835 0.93103 1.25009 0.96604 1.19235 0.45830 0.15122 0.38487 1.13238 0.85928 0.94636 0.91017 0.99191 1.23373 1.19364 0.17758 0.42773 0.39388 1.13244 0.85933 0.94957 0.91052 1.01903 1.17209 1.20162 0.26207 0.39805 0.36929 1.13252 0.85913 0.97378 0.86190 1.29573 1.03908 1.04598 0.42790 0.35068 0.24243 1.13253 0.85914 0.97498 0.86859 1.02040 1.30727 1.04864 0.36697 0.43736 0.22850 1.17453 0.81373 0.74348 0.54621 0.88744 0.72320 0.88159 0.02762 -0.04971 -0.01310 1.17428 0.81413 0.72312 0.66263 0.94374 0.85894 0.86393 0.24595 0.07220 0.14381 1.17427 0.81417 0.72187 0.65568 0.86461 0.89588 0.90954 0.14034 0.11934 0.16725 1.17429 0.81426 0.72153 0.63472 0.89019 0.86237 0.90556 0.13161 0.11301 0.14761 1.17428 0.81424 0.72081 0.64273 0.93583 0.83838 0.88785 0.21132 0.06008 0.13687 1.17430 0.81428 0.72247 0.63157 0.87687 0.90308 0.87387 0.13536 0.15383 0.10005 1.17465 0.81382 0.80301 0.27852 0.86507 0.74008 0.82157 0.04761 0.15484 0.08729 1.17450 0.81404 0.74967 0.53900 0.71848 0.87392 0.93952 0.00827 0.02493 0.18081 1.17429 0.81421 0.72600 0.64297 0.92259 0.87214 0.87345 0.21896 0.11976 0.10019 1.17446 0.81403 0.75312 0.63240 0.68689 0.95096 0.93982 0.03468 0.16641 0.17428 1.17429 0.81428 0.72731 0.62202 0.85559 0.91574 0.89391 0.10277 0.23265 0.13894 1.17446 0.81422 0.74828 0.60190 0.90127 0.82199 0.84813 0.10322 0.12481 0.15379 1.17468 0.81400 0.81601 0.22263 0.72403 0.85227 0.84925 0.13360 0.03987 0.06162 1.17416 0.81432 0.72605 0.72292 0.93803 0.88607 0.92322 0.21517 0.16520 0.20039 0.51215 0.24620 0.51073 0.26824 0.51135 0.27870 0.51087 0.23849 0.51373 0.27725 0.51444 0.28026 0.51102 0.23589 0.51445 0.28796 0.51336 0.30060 0.51482 0.27771 0.51796 0.24749 0.51160 0.23315 0.51429 0.26579 0.50910 0.25123 0.51299 0.24016 0.51331 0.24835 0.51239 0.25449 0.51665 0.26129 0.51603 0.28374 0.50504 0.24983 0.50422 0.24971 0.50182 0.24491 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 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 -0.273890 -0.266665 -0.274021 -0.229139 -0.244372 0.265015 -0.502725 -0.462949 -0.395139 -0.422393 -0.385680 0.213525 -0.023137 -0.464563 -0.327052 -0.477496 -0.292075 0.312030 -0.765517 0.241650 0.221026 0.209949 0.250639 0.209016 0.205297 0.253086 0.197592 0.186042 0.207470 0.234548 0.255254 0.219918 0.239667 0.246854 0.238339 0.233122 0.222062 0.200238 0.245133 0.246070 0.253274 0.00000 -4.04208329e-01 7.29214084e-01 -7.66867459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0274 1.8535 -1.9492 2.8793 -108.8009 -105.9173 -116.4615 7.9627 7.2121 4.7256 1.5923 4.4759 -6.0682 7.9627 7.2121 4.7256 -67.7498 -4.7763 16.7607 -17.0863 39.3219 34.2688 -3.6916 10.6926 -17.7494 -5.4748 -4831.4313 -2115.0771 -726.9498 -45.7535 -90.3153 -168.0341 -36.7810 -232.9506 -133.7363 -1114.9836 -885.3683 -497.1725 -28.1856 -46.8855 -85.6864 0 -921.658533 3.815E-9 6.635E-6 1.1838393,3.3277458,-4.5115851,5.9201043,5.3620223,3.5133987 C01 [X(C14H22O5)] -0.4042083 0.7292141 -0.7668675 @ 0.000003743 -0.000015962 0.000004646 -0.000006483 -0.000000675 -0.000000110 -0.000005034 0.000004137 -0.000006661 -0.000006951 0.000006157 0.000010249 0.000007282 -0.000001654 0.000001546 0.000000494 0.000005926 0.000004807 -0.000002170 0.000003408 -0.000002040 -0.000002723 -0.000006314 0.000005833 -0.000005643 -0.000009428 0.000006818 0.000001587 -0.000009768 0.000003121 -0.000004347 -0.000006234 0.000011113 0.000002770 -0.000007808 -0.000012056 0.000014411 0.000020229 -0.000009340 -0.000007389 0.000001678 -0.000013785 -0.000003550 -0.000007532 0.000003043 -0.000004965 0.000007693 0.000006167 0.000002371 0.000002814 -0.000014199 0.000002934 0.000001938 -0.000007933 0.000011351 0.000004406 -0.000005377 -0.000004226 0.000001988 0.000004019 -0.000004060 -0.000003123 0.000008088 0.000002563 -0.000007616 0.000004936 0.000005972 -0.000007672 0.000003177 -0.000003550 0.000000223 0.000004574 -0.000008618 0.000000504 0.000006828 0.000004742 -0.000004927 0.000008597 0.000001280 -0.000010086 0.000010664 -0.000005014 -0.000007349 0.000010604 -0.000005062 -0.000006239 0.000009287 -0.000000154 0.000008901 -0.000004833 -0.000001449 0.000000747 0.000000876 -0.000004560 0.000006735 0.000001652 0.000008509 0.000006985 -0.000007876 0.000001928 0.000007022 -0.000010671 0.000003169 0.000004642 -0.000005514 -0.000001584 0.000007457 -0.000005856 0.000002347 0.000006832 -0.000010761 -0.000003014 0.000010433 -0.000006846 0.000008262 -0.000003816 -0.000003193 0.000002420 -0.000002807 -0.000000603 0.000002409 -0.000001845 -0.000002990 248.14679999999987 AuxInfo=1/0/N:19,11,9,10,16,14,7,8,17,15,18,13,12,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:11.3,13.3,15.1,16.1/rA:41OOOO1O1CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s2s4s6;s3;s13;s2s13;s14;s3s16;s1s5;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000245409 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:19,11,9,10,16,14,7,8,17,15,18,13,12,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:11.3,13.3,15.1,16.1/rA:41OOOO1O1CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s2s4s6;s3;s13;s2s13;s14;s3s16;s1s5;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4131.inp" -scrdir="/scratch/" chk=000245409-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 000245409 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 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 15.9949146 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 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| 0.000495 0.000103 0.087490 0.027020 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.820912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.2828685321 234 544 234 73 73 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 0 248.14679999999987 AuxInfo=1/0/N:19,11,9,10,16,14,7,8,17,15,18,13,12,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:11.3,13.3,15.1,16.1/rA:41OOOO1O1CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s2s4s6;s3;s13;s2s13;s14;s3s16;s1s5;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749047 0.000000 6.460376 3.744473 0.000000 3.622561 2.335248 4.769840 0.000000 2.333134 3.015126 6.194784 3.309481 0.000000 1.509060 2.420433 6.054703 2.486226 2.810443 0.000000 2.397915 3.032549 6.301335 3.428689 4.268389 1.550643 0.000000 2.488984 3.769834 7.265298 2.907044 3.197996 1.546739 2.563350 0.000000 3.806374 3.917339 6.665027 3.562675 5.343470 2.569449 1.546388 2.988235 0.000000 3.870244 4.546814 7.626949 3.122514 4.566623 2.583132 2.986927 1.549979 2.547699 0.000000 4.274255 4.896454 7.830538 3.931477 5.569193 3.006190 2.548413 2.566338 1.547394 1.545868 0.000000 2.507458 1.393443 4.706822 1.250889 2.718418 1.546342 2.540599 2.564012 3.167969 3.228568 3.809897 0.000000 5.195390 2.488856 1.490641 3.642378 5.272390 4.680228 4.823754 5.939027 5.194484 6.283754 6.397856 3.420103 0.000000 5.760382 3.223802 2.424675 3.449230 5.951815 4.858454 4.835083 5.894131 4.725431 5.846317 5.845615 3.608769 1.546281 0.000000 4.164052 1.493552 2.425008 2.798954 3.815389 3.819286 4.420490 5.008145 5.062103 5.626444 6.051825 2.467325 1.540808 2.599795 0.000000 6.875412 4.258700 2.422818 4.043256 6.601457 5.964096 6.182483 6.818964 6.002421 6.706564 6.923433 4.542698 2.423129 1.551601 3.239265 0.000000 7.444902 4.699974 1.489987 5.086211 7.075078 6.793164 7.026474 7.826542 7.090526 7.932796 8.148101 5.356481 2.422734 2.408284 3.397527 1.541767 0.000000 1.397151 3.019088 6.491624 3.858674 1.252454 2.493021 3.708595 3.148672 5.021912 4.641189 5.371237 2.918787 5.439905 6.197058 4.130848 7.088266 7.517828 0.000000 2.388978 4.131973 7.330953 5.333804 2.468934 3.806711 4.741290 4.461993 6.191732 5.989176 6.594412 4.330722 6.394790 7.352892 5.138042 8.277407 8.512877 1.511745 0.000000 2.663624 2.659868 5.627397 3.718462 4.517304 2.178335 1.104125 3.509873 2.208571 3.996802 3.520953 2.703323 4.167551 4.362200 3.961948 5.813041 6.473110 3.890903 4.770234 0.000000 2.484353 3.913459 7.286667 4.391813 4.651986 2.148347 1.106941 2.821713 2.179618 3.364562 2.799997 3.465738 5.822448 5.915070 5.364647 7.281965 8.084578 3.874518 4.660871 1.783688 0.000000 2.550847 4.512943 8.149449 3.985174 3.629059 2.142131 2.840175 1.108073 3.418447 2.183714 2.860447 3.477225 6.795506 6.836176 5.859256 7.846759 8.804655 3.290462 4.329763 3.827874 2.648365 0.000000 2.836701 3.938801 7.313007 2.832991 2.656037 2.179801 3.511533 1.103325 3.971689 2.191526 3.519092 2.724362 6.117177 6.151612 4.993092 6.874815 7.843329 2.983021 4.339908 4.333353 3.830910 1.789708 0.000000 4.234242 3.601711 5.882274 3.007172 5.405874 2.866226 2.192916 3.389784 1.108873 2.826336 2.182742 2.882031 4.463123 3.774765 4.486769 4.982528 6.151839 5.287879 6.565845 2.543672 3.101490 4.086935 4.183998 0.000000 4.561793 4.676339 7.145884 4.584629 6.311957 3.515711 2.173746 3.997025 1.106465 3.512149 2.195487 4.138700 5.686927 5.169722 5.781584 6.530042 7.566652 5.865314 6.901946 2.530325 2.500306 4.254387 5.025761 1.777344 0.000000 4.313991 4.331188 7.020264 2.470258 4.623275 2.901006 3.427486 2.176586 2.841635 1.104387 2.182325 2.978310 5.766343 5.180890 5.166451 5.865012 7.166545 4.931346 6.385427 4.268916 4.072543 3.086944 2.473448 2.671863 3.850248 0.000000 4.631258 5.564161 8.646446 4.008504 5.151049 3.519041 3.974010 2.172162 3.508959 1.106782 2.189827 4.217714 7.338286 6.870425 6.618479 7.632468 8.899178 5.281887 6.564955 5.028165 4.160326 2.468950 2.532012 3.844978 4.356808 1.780359 0.000000 4.379177 5.530658 8.677655 4.822968 5.921800 3.399382 2.814123 2.859241 2.179103 2.185852 1.110044 4.519680 7.214426 6.786499 6.813714 7.939198 9.102304 5.544748 6.597879 3.826073 2.610043 2.707673 3.872989 3.093343 2.503928 3.096211 2.495609 0.000000 5.350819 5.688712 8.276919 4.485634 6.515662 4.016760 3.510292 3.522182 2.190913 2.187476 1.106734 4.593260 6.890288 6.108313 6.700170 7.084618 8.415291 6.413727 7.676909 4.370515 3.811692 3.866945 4.354140 2.504009 2.539739 2.494164 2.544128 1.781254 0.000000 5.097986 2.652064 2.107264 4.274335 5.569725 4.750123 4.628618 6.156483 5.131956 6.574156 6.488511 3.765528 1.105435 2.219987 2.171836 3.359790 3.215876 5.489573 6.277026 3.775541 5.527279 6.887413 6.476418 4.547843 5.460083 6.213343 7.665355 7.192702 7.037303 0.000000 5.153499 2.910362 3.359022 2.620246 5.447623 4.058098 4.051941 4.951569 3.787330 4.779926 4.798396 2.890498 2.214687 1.101836 2.728872 2.219427 3.383131 5.696180 6.970589 3.786369 5.153938 5.915219 5.258502 2.790414 4.340321 4.103539 5.793773 5.775833 5.047233 2.805345 0.000000 6.368654 3.972999 2.908988 4.362336 6.850589 5.468963 5.141086 6.552099 4.898508 6.397865 6.139838 4.409783 2.184727 1.105300 3.502274 2.195036 2.814067 6.957999 8.047297 4.560504 6.170048 7.427083 6.946528 3.968363 5.109588 5.801500 7.436600 7.038951 6.312282 2.404459 1.795031 0.000000 4.563941 2.129946 2.796020 2.375450 3.763247 4.040908 4.864100 4.948943 5.325782 5.455942 6.097133 2.530991 2.203725 2.777440 1.103309 2.974836 3.358955 4.384469 5.536835 4.621275 5.844947 5.905500 4.749728 4.658726 6.160666 4.838068 6.361265 6.942880 6.666392 3.100680 2.765597 3.841531 0.000000 4.387635 2.073500 2.581354 3.703883 3.837978 4.406271 5.075682 5.635919 5.925773 6.453318 6.922549 3.228468 2.175109 3.526415 1.100837 4.029317 3.806754 4.104760 4.838851 4.537828 5.902568 6.385241 5.540314 5.459937 6.619120 6.077629 7.416076 7.597186 7.649383 2.537228 3.798627 4.334347 1.810547 0.000000 6.630847 4.131830 2.901856 3.503847 6.043447 5.705056 6.179927 6.392494 6.039990 6.313778 6.768197 4.212570 2.838464 2.194232 3.109832 1.104649 2.195779 6.695824 7.948999 5.963577 7.275982 7.462148 6.291449 5.046892 6.724277 5.404828 7.162533 7.801944 6.958403 3.905533 2.457902 3.091935 2.483211 3.907951 0.000000 7.726753 5.203694 3.366067 4.729857 7.540535 6.690741 6.785759 7.436994 6.372611 7.111210 7.228646 5.342526 3.397562 2.222654 4.302751 1.103007 2.211488 8.029294 9.267218 6.467858 7.886277 8.475598 7.539733 5.292052 6.810824 6.213661 7.987685 8.280571 7.223342 4.212331 2.735518 2.465651 4.007362 5.125581 1.788227 0.000000 8.008364 5.294904 2.103602 5.545995 7.329522 7.416001 7.825116 8.367924 7.938451 8.526862 8.898926 5.915690 3.245972 3.366791 3.874197 2.229602 1.103524 7.905907 8.873691 7.326413 8.881596 9.370080 8.248611 7.001263 8.496459 7.710635 9.438859 9.868775 9.176566 4.101560 4.227537 3.889017 3.626802 4.115482 2.451706 2.797854 0.000000 8.217678 5.487518 2.120322 5.979191 8.044984 7.553642 7.598881 8.640302 7.580367 8.669014 8.724115 6.192777 3.047896 2.885260 4.281486 2.203333 1.108420 8.395144 9.346474 6.963985 8.640916 9.593910 8.749424 6.630905 7.918111 7.922082 9.658627 9.667978 8.925554 3.567774 3.941534 2.864582 4.386472 4.660343 3.093583 2.446680 1.803724 0.000000 3.323893 4.807382 7.772220 5.836316 2.635954 4.621886 5.714449 5.097148 7.108452 6.635815 7.410624 4.978588 6.979873 7.985319 5.614235 8.758133 8.931693 2.148755 1.099641 5.781210 5.678701 4.996651 4.755076 7.421385 7.883348 6.967572 7.120624 7.444210 8.473279 6.966821 7.637120 8.760231 5.879799 5.203113 8.331769 9.774739 9.167941 9.822741 0.000000 2.566967 4.832021 8.202682 5.930062 3.250681 4.034494 4.771876 4.527548 6.227859 6.039972 6.523856 4.891850 7.164134 8.031186 5.995110 9.060715 9.377331 2.163832 1.102258 4.904312 4.435976 4.127709 4.550705 6.773579 6.849870 6.609807 6.526675 6.342177 7.627221 6.961486 7.569070 8.652881 6.424842 5.787132 8.767543 10.008193 9.807109 10.173393 1.808264 0.000000 2.753545 3.979998 6.862886 5.613050 3.088468 4.158699 4.870212 5.110351 6.377373 6.571872 7.015164 4.519083 6.002806 7.112341 4.877626 8.084243 8.154374 2.147541 1.105027 4.645396 4.845490 5.058883 5.105615 6.695257 6.988614 6.909385 7.268355 7.059782 8.088215 5.747057 6.873330 7.729544 5.458906 4.433505 7.876186 9.102591 8.545925 8.915072 1.795750 1.779706 0.000000 C14H22O5 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 0 248.14679999999987 AuxInfo=1/0/N:19,11,9,10,16,14,7,8,17,15,18,13,12,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:11.3,13.3,15.1,16.1/rA:41OOOO1O1CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s2s4s6;s3;s13;s2s13;s14;s3s16;s1s5;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5171707 0.2458596 0.1917958 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= 11295 LenP2D= 35990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.75D-03 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.211727517336 -921.341308930769 -0.129581413433 -921.373050168484 -0.031741237715 -920.883855922177 0.489194246306 -921.625713613754 -0.741857691576 -921.656095300337 -0.030381686583 -921.658298309826 -0.002203009489 -921.658378835489 -0.000080525663 -921.658413605091 -0.000034769602 -921.658422510584 -0.000008905492 -921.658579937656 -0.000157427072 -921.658580328831 -0.000000391175 -921.658580279128 0.000000049703 -921.658580444169 -0.000000165041 -921.658580486755 -0.000000042587 -921.658580487896 -0.000000001141 -921.658580487964 -0.000000000068 -921.658580487964 0.000000000000 -921.658580487970 -0.000000000007 -921.658580488 19 9.172462975220e+02 -5.314694922217e+03 1.895507175675e+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=384502075. 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= 1.18D-14 1.00D-09 XBig12= 1.68D+02 3.82D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 5.45D+01 2.06D+00. 123 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.17D-01 2.82D-02. 123 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.80D-05 4.26D-04. 64 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.61D-09 4.31D-06. 4 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.97D-13 2.62D-08. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.90D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.576 0.006 169.114 -4.303 -2.542 138.441 253.479 -2.060 261.873 -20.198 -14.092 272.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3580.600S Thu Feb 1 14:42:51 2018 -18.80673 -18.80578 -18.76366 -18.76211 -18.75744 -10.03274 -10.03182 -9.98422 -9.95200 -9.94859 -9.93981 -9.90873 -9.90480 -9.90301 -9.90226 -9.89894 -9.89741 -9.89267 -9.88849 -1.01665 -1.00109 -0.93513 -0.93164 -0.92685 -0.76659 -0.71793 -0.70646 -0.69521 -0.67689 -0.66945 -0.63277 -0.57676 -0.56111 -0.54905 -0.53670 -0.51611 -0.50395 -0.49298 -0.45336 -0.44134 -0.43866 -0.43416 -0.42012 -0.41455 -0.40934 -0.40245 -0.40006 -0.39038 -0.38217 -0.37511 -0.37231 -0.36659 -0.36015 -0.35370 -0.34723 -0.33926 -0.33309 -0.32772 -0.32145 -0.31342 -0.30962 -0.30330 -0.30110 -0.28903 -0.28488 -0.27914 -0.27689 -0.26686 -0.25598 -0.25411 -0.22809 -0.22672 -0.19965 -0.05649 -0.04520 0.02825 0.05292 0.06480 0.08695 0.09126 0.09730 0.10247 0.10475 0.11009 0.11271 0.11624 0.11863 0.12674 0.12909 0.13110 0.13398 0.13767 0.13819 0.15318 0.16162 0.16598 0.17149 0.17310 0.17365 0.17878 0.18357 0.18646 0.19151 0.19478 0.19894 0.20065 0.21090 0.21708 0.22048 0.22510 0.22957 0.23391 0.23600 0.23914 0.25037 0.25876 0.26298 0.26484 0.26952 0.27783 0.28564 0.29373 0.30232 0.30929 0.31481 0.31750 0.32573 0.33881 0.34450 0.35247 0.35687 0.35992 0.36560 0.37574 0.38618 0.39604 0.40547 0.41274 0.42474 0.43197 0.43781 0.44737 0.45515 0.45924 0.46525 0.47297 0.47761 0.48601 0.48920 0.50399 0.51639 0.52096 0.54079 0.55258 0.56946 0.59037 0.60954 0.62449 0.65421 0.70184 0.72101 0.72299 0.73570 0.76137 0.79607 0.80777 0.82199 0.85002 0.85585 0.86419 0.87025 0.88444 0.90403 0.91606 0.91948 0.94023 0.95212 0.95711 0.96810 0.98084 0.98247 0.99713 1.02343 1.04295 1.05041 1.05295 1.07965 1.08493 1.09313 1.09799 1.10070 1.11699 1.13404 1.14582 1.15083 1.15659 1.17249 1.18016 1.19038 1.21936 1.23878 1.26435 1.28399 1.31252 1.31991 1.33885 1.37652 1.39170 1.41543 1.46600 1.67804 1.74212 1.77092 1.79031 1.84622 22.36263 22.42925 22.44528 22.50954 22.52229 22.59583 22.60704 22.61167 22.61869 22.61975 22.65494 22.66061 22.67392 22.69074 41.52125 41.53944 41.54699 41.57307 41.58539 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 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 -0.273831 -0.266641 -0.274048 -0.229102 -0.244407 0.264691 -0.502579 -0.462914 -0.394968 -0.422457 -0.385984 0.213582 -0.022984 -0.464772 -0.327066 -0.477169 -0.292357 0.312128 -0.765605 0.241641 0.220994 0.210001 0.250657 0.209003 0.205277 0.253145 0.197635 0.186102 0.207499 0.234520 0.255298 0.219939 0.239588 0.246907 0.238262 0.233088 0.222120 0.200289 0.245151 0.246078 0.253290 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 O C C C C C C C C C C C C C C -0.273831 -0.266641 -0.274048 -0.229102 -0.244407 0.264691 -0.039944 -0.002256 0.019312 0.028323 0.007617 0.213582 0.211536 0.010465 0.159429 -0.005819 0.130051 0.312128 -0.021085 0.00000 3.42391367e-01 -7.13857452e-01 -8.10155124e-01 1.76576288e+02 5.69466668e-03 1.69114424e+02 -4.30279854e+00 -2.54205990e+00 1.38441462e+02 -0.9883 -0.0008 -0.0004 0.0003 8.8165 16.5338 25.5225 28.0092 35.5893 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 23.5675 27.0907 35.5789 52.2484 75.6052 79.0194 89.9042 106.7931 109.9140 118.1055 164.4125 190.7244 212.8035 238.6985 254.1507 275.1036 283.0869 302.4198 338.8119 351.6768 384.4028 400.4165 437.1550 456.8872 496.5185 536.6882 551.9590 576.4409 589.2745 646.5260 686.6049 706.6088 748.6295 787.1297 807.0390 819.9176 824.5300 830.5992 861.0074 866.7415 883.1356 891.5733 915.7312 917.6978 929.7251 940.1957 955.8373 992.9334 994.5768 998.0705 1013.9608 1026.3263 1040.9052 1052.5864 1082.1127 1084.7003 1101.2086 1108.8192 1129.1766 1142.6250 1153.7928 1171.6148 1176.6158 1209.4433 1218.4573 1230.1586 1233.7152 1257.0530 1263.2510 1272.5596 1296.9519 1301.0774 1311.7331 1316.2795 1328.8838 1335.5833 1337.9732 1342.7918 1344.0968 1356.7235 1369.3404 1381.9991 1452.8552 1453.1034 1454.1666 1461.2625 1461.8108 1463.2402 1467.8098 1474.7613 1475.4960 1480.2470 1491.6029 1627.6789 1641.9670 2966.4773 2978.4837 2979.7424 2992.4015 2999.6927 3001.0817 3006.7147 3011.8553 3018.2246 3030.5100 3034.6599 3041.5405 3041.6207 3064.1766 3064.7963 3071.7216 3078.3460 3085.7928 3097.7439 3098.3187 3122.8500 3142.1526 3.4915 3.8178 4.0106 1.3696 2.9560 4.1735 3.2333 4.3652 3.9204 4.6094 3.3829 3.6053 3.7771 2.6128 2.6975 2.6873 4.0949 3.5650 3.7070 2.2058 2.5437 3.4069 3.2712 3.3253 2.4628 2.9349 2.8892 3.3295 1.9980 6.1057 5.1677 5.7192 5.6857 1.4445 2.3746 2.3338 3.6335 2.6774 2.3453 2.6986 2.3254 1.8642 2.2262 2.6235 3.6119 1.4271 3.4157 2.3982 1.9010 1.6938 2.9617 3.2238 1.6708 1.8771 1.3539 1.5027 1.6982 2.9199 1.4191 1.6903 1.5909 1.8071 2.3357 3.3311 1.3074 1.9601 1.3670 1.3507 1.2363 1.2731 1.7165 1.4052 1.2633 1.3657 1.3040 1.3675 1.3761 1.3651 1.4339 1.4462 1.4041 1.2423 1.0717 1.0827 1.0521 1.0896 1.0838 1.0921 1.0846 1.0868 1.0886 1.0934 1.0945 9.7506 9.5851 1.0639 1.0624 1.0646 1.0634 1.0632 1.0637 1.0374 1.0687 1.0617 1.0811 1.0958 1.0972 1.0627 1.0998 1.0986 1.1015 1.1009 1.1017 1.0960 1.1041 1.1086 1.1016 0.0011 0.0017 0.0030 0.0022 0.0100 0.0154 0.0154 0.0293 0.0279 0.0379 0.0539 0.0773 0.1008 0.0877 0.1027 0.1198 0.1933 0.1921 0.2507 0.1607 0.2215 0.3218 0.3683 0.4090 0.3577 0.4981 0.5186 0.6518 0.4088 1.5037 1.4354 1.6825 1.8775 0.5273 0.9112 0.9244 1.4554 1.0883 1.0244 1.1945 1.0686 0.8731 1.0999 1.3017 1.8395 0.7433 1.8386 1.3931 1.1079 0.9941 1.7941 2.0007 1.0666 1.2253 0.9341 1.0417 1.2133 2.1151 1.0661 1.3002 1.2478 1.4615 1.9052 2.8708 1.1437 1.7476 1.2259 1.2576 1.1624 1.2147 1.7011 1.4015 1.2807 1.3941 1.3568 1.4372 1.4515 1.4502 1.5263 1.5684 1.5512 1.3980 1.3328 1.3469 1.3108 1.3709 1.3645 1.3776 1.3768 1.3926 1.3963 1.4116 1.4347 15.2201 15.2256 5.5159 5.5529 5.5694 5.6103 5.6367 5.6443 5.5254 5.7119 5.6986 5.8499 5.9455 5.9801 5.7926 6.0840 6.0796 6.1233 6.1465 6.1808 6.1964 6.2444 6.3698 6.4082 2.2085 1.3669 1.2427 1.5329 0.0273 0.9946 0.4077 2.8551 6.0287 0.8537 2.1168 0.7838 2.0090 2.6363 7.3670 3.1757 5.0619 2.2117 12.8078 10.1860 4.7721 8.3677 2.7670 11.3304 0.1646 6.5668 1.7490 7.4770 4.5237 5.9961 6.0065 15.6637 10.6673 0.7412 4.5813 7.4842 2.1515 5.2273 7.0929 21.9061 3.2917 8.8899 6.3886 21.1518 83.7073 1.5106 45.5002 43.4486 69.5941 7.7617 64.7111 84.6892 5.2102 10.4901 9.4045 13.2241 75.5401 161.0669 2.3368 4.5843 3.5318 1.0855 41.0832 269.1997 27.1279 17.6292 12.3820 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