Gaussian 09 GINC-KIMIK2029 CBGUSER 000228978 EM64L-G09RevD.01 6-Jan-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 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,10,11,9,12,6,7,5,8,3,2,4,1/E:(3,4)(7,8)/rA:38OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s6;s7;s8s9;s10s11;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9832.inp" -scrdir="/scratch/" chk=000228978.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 000228978 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 4 14 3 4 5 15 6 7 16 8 17 9 18 19 10 20 21 11 22 23 12 24 25 12 26 27 13 28 29 13 30 31 32 33 34 35 36 37 38 1.4546 1.436 1.5494 1.5474 1.5391 1.1203 1.5425 1.5413 1.123 1.5374 1.1089 1.534 1.1065 1.1069 1.5352 1.106 1.1055 1.5354 1.1053 1.1062 1.5315 1.1042 1.1083 1.5348 1.1071 1.1057 1.5353 1.1055 1.1071 1.5354 1.1069 1.1053 1.1069 1.1061 1.1053 1.1066 1.097 1.0934 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 5 2 2 2 6 6 7 1 1 1 2 2 8 2 2 2 9 9 18 3 3 3 10 10 20 3 3 3 11 11 22 4 4 4 12 12 24 5 5 5 12 12 26 6 6 6 13 13 28 7 7 7 13 13 30 8 8 8 9 9 32 10 10 10 11 11 34 1 1 1 36 36 37 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 4 5 15 5 15 15 6 7 16 7 16 16 2 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 13 30 31 30 31 31 9 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 114.7525 110.7398 113.3887 107.2936 109.5777 106.9852 108.6097 110.7926 113.2961 106.4201 110.0906 108.0592 107.9466 103.2013 108.1445 109.617 112.4463 111.5935 111.4417 111.5661 109.4481 110.1352 109.946 109.7297 105.8565 110.9862 110.038 109.9803 109.7551 109.7485 106.2202 110.8909 109.9532 110.1448 109.8685 109.5984 106.2794 111.1951 110.1248 108.8518 110.4509 110.442 105.6181 111.0897 109.8833 109.907 109.78 110.0101 106.0465 111.3626 109.8658 109.6907 109.9621 109.7158 106.1067 111.227 109.7621 109.8996 109.71 109.9623 106.1522 111.0368 109.9546 109.837 109.8489 110.006 106.0361 111.1026 109.9946 109.7079 110.009 109.7126 106.1942 102.7169 110.7687 110.6478 110.5599 110.6369 111.2174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 4 4 4 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 1 1 1 2 2 2 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 4 4 4 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 8 17 36 37 38 6 7 16 6 7 16 6 7 16 1 8 17 1 8 17 1 8 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 13 30 31 13 30 31 13 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 157.7742 -82.9132 38.7678 -178.6838 63.2416 -60.575 166.4196 -69.2786 49.1875 -69.928 54.3738 172.8399 49.9931 174.2949 -67.2391 -63.1218 -179.4169 54.5053 171.0619 54.7668 -71.311 53.4953 -62.7998 171.1224 179.8933 57.9845 -57.9973 -55.8211 -177.7299 66.2883 60.7245 -61.1843 -177.1661 -177.012 61.3033 -55.3747 56.8785 -64.8061 178.5158 -60.7901 177.5253 60.8472 178.1846 56.4775 -60.3196 -57.1328 -178.8398 64.363 60.6055 -61.1015 -177.8987 -168.0932 69.14 -46.207 -54.8019 -177.5686 67.0843 71.3579 -51.4089 -166.7559 57.3872 -64.293 179.3738 179.0082 57.3279 -59.0053 -64.9554 173.3643 57.0311 -56.1351 -178.2155 65.5143 65.7149 -56.3655 -172.6357 -177.908 60.0116 -56.2586 56.6404 -64.9603 178.6533 178.3971 56.7963 -59.5901 -65.1757 173.2236 56.8372 54.7277 -67.0524 176.6263 177.3065 55.5264 -60.7949 -66.2292 171.9907 55.6693 -56.2132 65.6286 -178.0132 65.5273 -172.6309 -56.2727 -178.1397 -56.298 60.0603 55.0574 177.1109 -66.4282 177.0821 -60.8644 55.5965 -66.5773 55.4762 171.9371 -55.2883 -177.3334 66.1945 66.3428 -55.7023 -172.1744 -177.2648 60.6901 -55.782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 8310 LenP2D= 27705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.12D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00318 0.00428 0.00473 0.00485 0.00499 0.00576 0.00596 0.01090 0.01808 0.01821 0.01856 0.01976 0.03352 0.03657 0.03682 0.03785 0.03879 0.04066 0.04099 0.04359 0.04514 0.04693 0.04750 0.04768 0.04812 0.04850 0.04860 0.04975 0.05481 0.05490 0.05594 0.05641 0.06016 0.06077 0.06332 0.06407 0.07366 0.07961 0.07982 0.08035 0.08043 0.08050 0.08079 0.08091 0.08142 0.08257 0.08421 0.08578 0.08959 0.09910 0.10188 0.10529 0.11997 0.12023 0.12073 0.13706 0.14204 0.15287 0.15965 0.16134 0.16201 0.16524 0.17248 0.17734 0.18913 0.20653 0.21205 0.25794 0.27002 0.27191 0.27268 0.27676 0.27757 0.28032 0.28412 0.28709 0.28786 0.28874 0.29533 0.29819 0.30739 0.31294 0.31776 0.32699 0.32830 0.32908 0.32916 0.32929 0.32946 0.32954 0.32974 0.32991 0.33031 0.33067 0.33073 0.33085 0.33093 0.33103 0.33134 0.33285 0.33355 0.33761 0.34042 0.34245 0.34440 0.38501 0.42044 RFO step: Lambda=-4.85774711D-08. 1 2 0.00083922 0.00000039 0.00000022 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.79309 2.75859 2.94977 2.92792 2.93745 2.10382 2.93250 2.93376 2.09687 2.92292 2.11131 2.92157 2.09096 2.09593 2.92517 2.09831 2.09560 2.92662 2.09424 2.09692 2.92426 2.09264 2.09492 2.91989 2.09675 2.09282 2.92476 2.09373 2.09742 2.92427 2.09754 2.09386 2.09804 2.09207 2.09349 2.09809 2.08309 2.09680 2.10123 1.99185 1.96621 1.98846 1.86305 1.91084 1.84803 1.87914 1.95298 1.99589 1.84745 1.91471 1.87374 1.87209 1.86204 1.94255 1.89887 1.95046 1.91078 1.89829 1.95930 1.91193 1.91383 1.91947 1.89579 1.86084 1.94752 1.91907 1.91369 1.89748 1.92015 1.86402 1.94247 1.92854 1.91570 1.91307 1.89653 1.86569 1.94752 1.92486 1.88498 1.91782 1.91573 1.87109 1.93184 1.91025 1.92219 1.90623 1.92505 1.86705 1.94252 1.92377 1.90346 1.92345 1.90371 1.86509 1.94220 1.90436 1.92314 1.90419 1.92313 1.86501 1.93222 1.91265 1.91666 1.90618 1.93246 1.86230 1.93872 1.92458 1.90534 1.92504 1.90411 1.86433 1.85108 1.96383 1.94359 1.90035 1.90677 1.89691 2.88991 -1.26134 0.83007 -3.00853 1.19875 -0.93600 2.86680 -1.22580 0.83107 -1.22608 0.96450 3.02137 0.84564 3.03622 -1.19009 -0.96193 -3.08887 1.09006 3.08946 0.96252 -1.14173 1.06821 -1.05872 3.12021 3.08760 0.94986 -1.08664 -0.97627 -3.11400 1.13268 1.02508 -1.11266 3.13402 -3.06120 1.11510 -0.92933 0.98743 -1.11946 3.11930 -1.04141 3.13488 1.09046 3.08201 0.95228 -1.10102 -0.99064 -3.12037 1.10951 1.03924 -1.09049 3.13940 -3.05779 1.08871 -0.95076 -0.97788 -3.11457 1.12915 1.13364 -1.00305 -3.04251 0.99043 -1.11148 3.12380 3.12389 1.02198 -1.02593 -1.12888 3.05239 1.00449 -0.97787 -3.11753 1.12323 1.14159 -0.99808 -3.04050 -3.10601 1.03751 -1.00492 0.98717 -1.11492 3.12578 3.12584 1.02375 -1.01874 -1.12426 3.05684 1.01434 0.97010 -1.13355 3.10932 3.11082 1.00717 -1.03314 -1.11886 3.06067 1.02036 -0.96965 1.13784 -3.09964 1.13465 -3.04104 -0.99533 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-0.00008 -0.00001 0.00000 -0.00001 -0.00003 0.00006 0.00006 -0.00010 -0.00002 -0.00001 -0.00006 0.00002 0.00003 -0.00008 -0.00005 -0.00002 -0.00006 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00007 0.00002 -0.00003 -0.00005 0.00005 0.00001 -0.00001 2.79315 2.75858 2.94987 2.92789 2.93718 2.10383 2.93256 2.93368 2.09684 2.92290 2.11129 2.92165 2.09097 2.09593 2.92518 2.09833 2.09559 2.92664 2.09427 2.09694 2.92416 2.09266 2.09494 2.91995 2.09676 2.09281 2.92478 2.09372 2.09742 2.92429 2.09754 2.09386 2.09803 2.09206 2.09349 2.09808 2.08308 2.09684 2.10126 1.99161 1.96610 1.98842 1.86298 1.91098 1.84796 1.87927 1.95294 1.99581 1.84744 1.91465 1.87373 1.87231 1.86197 1.94225 1.89881 1.95049 1.91096 1.89851 1.95929 1.91193 1.91390 1.91956 1.89566 1.86084 1.94751 1.91901 1.91367 1.89753 1.92014 1.86406 1.94246 1.92868 1.91563 1.91309 1.89645 1.86567 1.94772 1.92478 1.88476 1.91793 1.91567 1.87111 1.93175 1.91024 1.92223 1.90622 1.92511 1.86707 1.94256 1.92375 1.90341 1.92347 1.90369 1.86511 1.94214 1.90440 1.92313 1.90419 1.92315 1.86503 1.93222 1.91275 1.91656 1.90613 1.93252 1.86230 1.93872 1.92461 1.90531 1.92505 1.90408 1.86436 1.85100 1.96378 1.94365 1.90039 1.90682 1.89689 2.89063 -1.26082 0.83064 -3.00724 1.20007 -0.93466 2.86611 -1.22668 0.83041 -1.22669 0.96370 3.02079 0.84513 3.03552 -1.19057 -0.96267 -3.08921 1.08931 3.08874 0.96220 -1.14247 1.06731 -1.05923 3.11929 3.08760 0.94977 -1.08677 -0.97632 -3.11415 1.13249 1.02509 -1.11274 3.13391 -3.06134 1.11492 -0.92951 0.98748 -1.11943 3.11932 -1.04159 3.13468 1.09025 3.08200 0.95214 -1.10118 -0.99083 -3.12069 1.10917 1.03914 -1.09072 3.13914 -3.05706 1.08921 -0.95012 -0.97743 -3.11435 1.12951 1.13448 -1.00243 -3.04176 0.99061 -1.11122 3.12402 3.12412 1.02229 -1.02566 -1.12868 3.05267 1.00473 -0.97780 -3.11751 1.12326 1.14162 -0.99809 -3.04050 -3.10591 1.03757 -1.00484 0.98734 -1.11474 3.12592 3.12621 1.02413 -1.01840 -1.12394 3.05717 1.01464 0.96990 -1.13374 3.10912 3.11074 1.00710 -1.03322 -1.11888 3.06067 1.02035 -0.96968 1.13790 -3.09958 1.13455 -3.04106 -0.99535 -3.10140 -0.99382 1.05188 0.95362 3.09332 -1.14675 3.09350 -1.05000 0.99312 -1.14728 0.99242 3.03553 -0.95961 -3.09904 1.14150 1.14260 -0.99684 -3.03949 -3.09817 1.04558 -0.99707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000009 0.005356 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.124968e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 4 14 3 4 5 15 6 7 16 8 17 9 18 19 10 20 21 11 22 23 12 24 25 12 26 27 13 28 29 13 30 31 32 33 34 35 36 37 38 1.478 1.4598 1.561 1.5494 1.5544 1.1133 1.5518 1.5525 1.1096 1.5467 1.1173 1.546 1.1065 1.1091 1.5479 1.1104 1.1089 1.5487 1.1082 1.1096 1.5474 1.1074 1.1086 1.5451 1.1095 1.1075 1.5477 1.108 1.1099 1.5475 1.11 1.108 1.1102 1.1071 1.1078 1.1103 1.1023 1.1096 1.1119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 4 4 5 2 2 2 6 6 7 1 1 1 2 2 8 2 2 2 9 9 18 3 3 3 10 10 20 3 3 3 11 11 22 4 4 4 12 12 24 5 5 5 12 12 26 6 6 6 13 13 28 7 7 7 13 13 30 8 8 8 9 9 32 10 10 10 11 11 34 1 1 1 36 36 37 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 4 5 15 5 15 15 6 7 16 7 16 16 2 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 13 30 31 30 31 31 9 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 114.1246 112.6555 113.9303 106.7446 109.483 105.8843 107.6669 111.8976 114.3562 105.851 109.705 107.3572 107.263 106.6873 111.2998 108.7972 111.7534 109.4797 108.7643 112.2598 109.5456 109.6544 109.9776 108.621 106.6185 111.5847 109.9544 109.6462 108.7174 110.0168 106.8005 111.2953 110.497 109.7616 109.6106 108.6629 106.8961 111.5848 110.2862 108.0013 109.8829 109.763 107.2053 110.6865 109.449 110.1332 109.2191 110.2975 106.9742 111.2985 110.2237 109.0601 110.2053 109.0744 106.862 111.28 109.1117 110.188 109.1023 110.1872 106.857 110.7082 109.5867 109.8163 109.2163 110.722 106.7017 111.0806 110.2704 109.1679 110.2969 109.0977 106.8184 106.0588 112.5193 111.3593 108.8819 109.2497 108.6848 -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 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 14 14 14 4 4 4 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 1 1 1 2 2 2 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 4 4 4 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 8 17 36 37 38 6 7 16 6 7 16 6 7 16 1 8 17 1 8 17 1 8 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 13 30 31 13 30 31 13 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 165.5798 -72.2696 47.5596 -172.3762 68.6831 -53.6287 164.2555 -70.2334 47.6169 -70.2494 55.2617 173.112 48.4516 173.9627 -68.187 -55.1148 -176.9792 62.4561 177.0127 55.1483 -65.4164 61.204 -60.6604 178.7748 176.9062 54.4232 -62.2599 -55.9362 -178.4192 64.8976 58.7325 -63.7505 179.5664 -175.3937 63.8905 -53.2465 56.5756 -64.1401 178.7228 -59.6686 179.6156 62.4785 176.5861 54.5617 -63.0839 -56.7597 -178.7841 63.5704 59.5441 -62.4804 179.8741 -175.1984 62.3783 -54.4745 -56.0284 -178.4516 64.6955 64.9529 -57.4704 -174.3232 56.7476 -63.6831 178.9806 178.9857 58.5549 -58.7813 -64.68 174.8892 57.553 -56.0277 -178.6215 64.3561 65.4083 -57.1856 -174.2079 -177.9614 59.4448 -57.5775 56.5605 -63.8802 179.0937 179.0972 58.6565 -58.3696 -64.4155 175.1438 58.1177 55.5827 -64.9475 178.1509 178.2371 57.7069 -59.1947 -64.1061 175.3636 58.4621 -55.557 65.1935 -177.5961 65.0107 -174.2388 -57.0284 -177.6938 -56.9433 60.267 54.6431 177.2367 -65.7031 177.2475 -60.1589 56.9013 -65.7323 56.8613 173.9214 -54.9812 -177.5595 65.4066 65.465 -57.1132 -174.1471 -177.5149 59.9069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:14,13,10,11,9,12,6,7,5,8,3,2,4,1/E:(3,4)(7,8)/rA:38OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s6;s7;s8s9;s10s11;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353332 0.000000 2.854142 1.549439 0.000000 1.454569 1.547375 2.548176 0.000000 3.728642 1.539077 2.581244 2.521736 0.000000 4.123542 2.544993 1.542519 3.902108 3.163840 0.000000 3.721462 2.581746 1.541323 3.158511 3.056564 2.527533 0.000000 2.423253 2.564095 3.928778 1.537396 2.960985 5.096079 4.558955 0.000000 4.193047 2.541159 3.937356 2.948857 1.533984 4.535418 4.487571 2.527561 0.000000 5.077344 3.909180 2.536212 5.067283 4.569551 1.535189 2.959087 6.413280 6.011324 0.000000 4.751862 3.932186 2.533912 4.516190 4.496977 2.959431 1.535355 5.992682 5.976034 2.532183 0.000000 3.779476 2.987106 4.428193 2.532134 2.530392 5.413063 4.839427 1.531523 1.534759 6.816044 6.368908 0.000000 5.602262 4.426789 2.971469 5.399126 4.869165 2.535956 2.534117 6.818698 6.398831 1.535294 1.535384 7.098141 0.000000 1.436035 3.662206 3.972313 2.434571 4.923388 5.341626 4.482548 3.128761 5.299143 6.085153 5.340539 4.553970 6.416607 0.000000 2.493632 1.120274 2.165126 2.159206 2.173525 2.673099 3.517370 2.799076 2.781147 4.103770 4.697121 3.352355 4.956255 3.925021 0.000000 2.362097 2.155358 1.122984 2.654862 3.509284 2.171275 2.168742 4.108271 4.693065 2.767058 2.760987 4.945234 3.323656 3.325497 2.500495 0.000000 2.104388 2.210644 2.774643 1.108889 2.883482 4.267293 2.803124 2.199913 3.459177 5.243771 4.136151 2.897312 5.257830 2.561907 3.099156 2.919402 0.000000 4.515922 2.174225 2.810909 3.484210 1.106539 2.811361 3.355077 3.969117 2.176150 4.205600 4.589744 3.490103 4.607976 5.802415 2.505643 3.841062 3.883265 0.000000 4.137115 2.183334 2.821917 2.816714 1.106924 3.570321 2.691734 3.379399 2.173665 4.760685 4.143547 2.814980 4.701891 5.128373 3.098215 3.790624 2.735603 1.766081 0.000000 4.810987 2.800153 2.184438 4.282634 2.834485 1.106016 2.810979 5.305981 4.204404 2.174370 3.381422 5.305290 2.827733 6.074636 3.008474 3.096347 4.603199 2.163344 3.186648 0.000000 4.120850 2.751317 2.183306 4.106503 3.509303 1.105491 3.490374 5.130964 4.640077 2.173894 3.962440 5.553025 3.491599 5.428199 2.405235 2.506827 4.714014 3.120427 4.182178 1.768742 0.000000 3.401820 2.806968 2.181790 2.800699 3.337674 3.490318 1.105333 4.171861 4.554802 3.964702 2.175460 4.550247 3.491298 3.872499 3.839090 2.505232 2.109627 3.931584 2.832043 3.817716 4.336477 0.000000 4.460232 2.840186 2.184865 3.591761 2.714470 2.808605 1.106166 4.775324 4.156969 3.373660 2.172616 4.698069 2.818668 5.304153 3.813759 3.095560 3.227071 2.864101 2.105411 2.639540 3.817955 1.769421 0.000000 2.753775 3.517672 4.724117 2.179712 3.959046 6.016539 5.189008 1.104240 3.489376 7.239614 6.564342 2.178695 7.549430 2.925715 3.805672 4.751890 2.490014 5.010369 4.196746 6.293790 6.088835 4.597973 5.477501 0.000000 2.553316 2.856410 4.258893 2.166343 3.402572 5.225499 5.185847 1.108299 2.833690 6.590778 6.557119 2.181638 7.224555 3.393878 2.635080 4.333768 3.093047 4.236790 4.084516 5.491092 5.021729 4.948261 5.458439 1.762567 0.000000 4.341071 2.823412 4.258370 3.366787 2.175784 4.637865 5.112018 2.818233 1.107123 6.169229 6.534189 2.175141 6.798989 5.550597 2.602715 4.914040 4.129007 2.496322 3.089047 4.357585 4.478944 5.286657 4.886449 3.828552 2.674160 0.000000 5.263394 3.498135 4.748771 3.955537 2.175014 5.203915 5.095615 3.486709 1.105689 6.636481 6.553520 2.177014 6.906614 6.321522 3.789286 5.614725 4.298249 2.506732 2.490947 4.667669 5.382426 5.196331 4.547238 4.330494 3.838535 1.767770 0.000000 6.023243 4.714193 3.495154 5.998078 5.213676 2.175374 3.957927 7.257105 6.604276 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4.649078 2.837454 2.822584 5.748641 4.699499 2.174402 2.175892 7.041123 6.212715 1.106946 7.083424 4.767686 4.059806 5.214713 2.763083 3.824856 2.655826 5.594283 6.081191 4.258165 4.462148 2.490380 3.094268 3.089237 2.490457 7.848754 7.472056 6.646483 6.547178 0.000000 4.576979 3.986802 5.477419 3.489958 3.489844 6.391583 5.944589 2.172268 2.177273 7.834899 7.473748 1.106105 8.176388 5.251040 4.164713 5.953473 3.897984 4.329790 3.822643 6.250010 6.429198 5.641239 5.778278 2.521705 2.490892 2.489456 2.516527 8.543616 8.208986 7.841199 7.973612 1.767840 0.000000 6.435460 5.469219 3.966939 6.366602 5.972461 3.493160 3.492110 7.826321 7.501285 2.176991 2.177254 8.169268 1.105295 7.133346 5.956007 4.126844 6.182150 5.700414 5.782311 3.835875 4.327711 4.329078 3.827378 8.510440 8.221647 7.887911 8.009101 2.520821 2.483346 2.484904 2.519927 8.131661 9.253276 0.000000 6.197786 4.664235 3.410292 5.756312 4.750427 2.833308 2.829121 7.066221 6.266759 2.174297 2.174438 7.107629 1.106606 7.095964 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6.576660 6.602434 1.109907 2.833083 7.249432 2.179467 5.957672 4.312938 2.581799 5.497079 5.012602 5.534770 3.088634 2.501605 4.233915 4.063626 7.331235 6.613860 6.659337 7.361617 1.781253 0.000000 4.441010 4.258732 2.826088 4.654107 5.165784 3.387527 2.180861 6.198116 6.596462 2.831197 1.109969 6.851675 2.179648 5.070486 4.904705 2.569099 4.399199 5.335966 4.966489 4.066538 4.217970 2.503537 3.089120 6.693992 6.645798 7.049213 7.306619 3.842732 2.660241 0.000000 5.518932 4.799051 3.522286 5.288540 5.203529 3.983710 2.193302 6.740502 6.679825 3.514346 1.108022 7.033851 2.192197 6.137133 5.652661 3.776645 4.776000 5.283040 4.689425 4.212763 5.034821 2.517250 2.501675 7.262015 7.366235 7.324062 7.155177 4.358375 3.842902 1.781300 0.000000 4.219973 3.424317 4.698522 2.842889 2.820288 5.809461 4.824410 2.186116 2.179290 7.136228 6.355300 1.110233 7.226014 4.687018 4.030688 5.243774 2.663167 3.823793 2.628866 5.684579 6.096033 4.389796 4.639202 2.507479 3.102030 3.092204 2.501161 7.946177 7.530550 6.757816 6.722907 0.000000 4.674325 4.014714 5.531391 3.515212 3.510274 6.445516 6.069436 2.186719 2.196265 7.912414 7.606809 1.107074 8.302992 5.201287 4.153660 5.988265 3.837565 4.355543 3.820918 6.341588 6.433068 5.781887 5.950486 2.519010 2.513056 2.507732 2.543900 8.618578 8.249790 7.940051 8.138552 1.778960 0.000000 6.443340 5.526988 4.004944 6.452935 6.075622 3.517514 3.518157 7.914971 7.611463 2.193345 2.193455 8.300651 1.107826 7.347466 5.991053 4.140499 6.343361 5.773028 5.953125 3.840416 4.359307 4.355296 3.832104 8.625876 8.237411 7.953137 8.134537 2.537962 2.500396 2.502636 2.536264 8.280285 9.381979 0.000000 6.220660 4.711133 3.424830 5.834096 4.844512 2.838715 2.835083 7.151521 6.370440 2.180945 2.179804 7.235222 1.110260 7.277661 5.266411 4.028392 5.705873 4.394202 4.654314 2.660482 3.846171 3.835388 2.646266 7.966439 7.530478 6.780676 6.727159 2.501340 3.092469 3.092090 2.501204 7.180881 8.292258 1.780931 0.000000 2.058236 4.459645 4.591325 3.374275 5.825727 5.858368 5.140622 4.083518 6.273571 6.429534 5.772212 5.554308 6.814778 1.102322 4.613913 3.765285 3.605771 6.642447 6.036609 6.715446 5.874651 4.594448 6.078411 3.840009 4.231443 6.446911 7.314131 7.422065 5.898631 5.136827 6.433194 5.771510 6.211316 7.418148 7.598435 0.000000 2.145423 4.271602 4.960854 2.838904 5.332081 6.326702 5.506774 2.886408 5.370357 7.233231 6.518523 4.325087 7.604957 1.109581 4.452306 4.467083 3.082108 6.306026 5.535186 6.974822 6.326795 4.851399 6.216839 2.289413 3.142462 5.586377 6.349398 8.216508 6.929789 6.141477 7.123080 4.543327 4.787534 8.380864 8.198114 1.799425 0.000000 2.133002 4.027846 4.257974 2.707503 5.090255 5.757429 4.354795 3.490768 5.560113 6.423566 5.190257 4.694352 6.474334 1.111921 4.577245 3.759087 2.387239 6.035110 5.001940 6.413597 6.050676 3.519099 5.145812 3.143565 4.101084 6.028967 6.470954 7.495688 6.145492 4.774019 5.632945 4.590410 5.443033 7.170026 7.091265 1.805457 1.805005 0.000000 0.9989063 0.4203242 0.3430158 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= 187 187 187 187 187 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 8292 LenP2D= 27547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.23D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.832787017786 -583.926995229576 -0.094208211790 -584.185145397312 -0.258150167736 -584.185457789582 -0.000312392270 -584.188516239902 -0.003058450320 -584.188812554540 -0.000296314638 -584.188827716470 -0.000015161930 -584.189134380057 -0.000306663587 -584.189134816147 -0.000000436090 -584.189134861086 -0.000000044939 -584.189134932883 -0.000000071798 -584.189134933601 -0.000000000718 -584.189134933673 -0.000000000072 -584.189134933676 -0.000000000003 -584.189134934 14 5.814237552987e+02 -3.345709685502e+03 1.186266198436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79558989e-01 -7.90030076e-02 4.58723668e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008382450 -0.001702843 -0.009153259 -0.001890058 -0.001081034 0.004204325 -0.002405429 -0.002924902 -0.006135689 -0.001429181 0.005811953 -0.017028617 0.004515200 0.005536170 -0.002141931 -0.000540575 -0.002074738 -0.002741411 -0.002179770 -0.002388318 0.000943612 -0.002907464 -0.000955803 0.003025679 -0.000656049 0.007047136 0.001993494 0.005259201 0.003396955 -0.004802922 0.001914888 -0.001849053 0.006981494 -0.008328143 0.004337649 0.001956994 0.005971844 -0.002090661 0.000666526 0.002477406 -0.001270882 -0.012095453 -0.001342278 -0.001534276 0.005768220 0.000916007 0.007431085 0.002751556 -0.000185532 0.002409065 0.003694581 -0.000135576 0.001023594 -0.000002863 -0.002207275 -0.000038146 0.001262517 0.001457809 0.001568323 0.001663583 -0.001549743 -0.000337900 -0.001961810 -0.000393322 -0.001264173 0.001748426 0.002055684 0.001198186 0.000074272 -0.001685220 -0.001562295 0.002275626 0.003785498 0.001075750 -0.000219365 -0.000127721 -0.001316193 -0.001834253 -0.000360638 0.001326034 0.001071828 0.001778126 0.000990492 -0.000956358 -0.001196185 -0.001872828 0.000272991 -0.000495610 -0.001098263 -0.001895603 0.000935332 -0.000221552 0.002063362 0.001551636 0.000055968 0.001857947 -0.001265861 0.000293203 0.000146855 0.001806984 -0.000876958 0.000127548 -0.001071873 0.002102259 0.000686452 -0.002825956 -0.008593170 0.001809103 -0.009998936 -0.004810636 0.004052000 0.002370330 -0.005739200 0.009870543 0.017028617 0.003859881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.195397841532 -584.195407310885 -0.000009469353 -584.195407273563 0.000000037322 -584.195407355607 -0.000000082044 -584.195407356199 -0.000000000592 -584.195407356794 -0.000000000595 -584.195407356807 -0.000000000014 -584.195407357 7 5.809732223234e+02 -3.323696076504e+03 1.175532797851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749015 -9.935050 -9.928545 -9.888931 -9.887028 -9.885303 -9.885054 -9.882439 -9.878507 -9.878376 -9.878219 -9.877721 -9.875472 -9.874750 -0.917477 -0.752375 -0.731263 -0.681321 -0.661965 -0.652616 -0.633612 -0.600096 -0.552669 -0.534556 -0.525761 -0.507191 -0.490734 -0.470896 -0.431300 -0.416134 -0.402090 -0.394922 -0.385522 -0.381362 -0.373816 -0.372278 -0.366379 -0.357531 -0.347861 -0.322281 -0.320729 -0.316945 -0.310145 -0.301971 -0.292136 -0.284036 -0.282910 -0.274315 -0.268702 -0.264339 -0.254682 -0.244588 -0.239345 -0.231784 -0.191324 0.056694 0.086897 0.093164 0.099760 0.105325 0.107195 0.111071 0.115182 0.120883 0.127614 0.132337 0.136303 0.138243 0.149302 0.154745 0.161775 0.170133 0.171680 0.174723 0.181390 0.183284 0.188660 0.196980 0.199132 0.206322 0.207443 0.210107 0.213003 0.217172 0.222927 0.227168 0.230445 0.235040 0.237898 0.243566 0.257842 0.263265 0.267496 0.269187 0.287472 0.290168 0.300513 0.307729 0.309701 0.326486 0.331785 0.335585 0.343370 0.360414 0.363782 0.372727 0.374175 0.384468 0.388165 0.402938 0.415852 0.427239 0.437579 0.444055 0.450133 0.471997 0.482807 0.487306 0.495319 0.510197 0.521878 0.526219 0.535226 0.546399 0.560173 0.592795 0.619916 0.649287 0.690958 0.716901 0.745900 0.763558 0.777288 0.800242 0.855528 0.865356 0.875440 0.895767 0.908018 0.943406 0.959604 0.974347 0.982749 0.988813 1.008369 1.020372 1.042923 1.054430 1.061494 1.069419 1.083737 1.102886 1.121526 1.127547 1.134795 1.137508 1.148027 1.164072 1.178374 1.186828 1.209819 1.221165 1.238020 1.247527 1.287368 1.295976 1.323745 1.355361 1.418106 1.436810 1.466044 1.486877 1.570835 1.789756 22.450964 22.525459 22.544869 22.600698 22.606863 22.630061 22.649181 22.680191 22.686190 22.696707 22.709667 22.716666 22.750062 41.574155 29.117928 15.959454 15.958715 15.958458 15.957257 15.958106 15.956830 15.957331 15.958764 15.958232 15.958147 15.958264 15.957493 15.957550 2.466331 1.325582 1.312100 1.388545 1.488269 1.394784 1.471303 1.572173 1.387598 1.349272 1.453902 1.372463 1.156306 1.100848 1.291499 1.109607 1.019006 1.072460 1.063877 1.019397 1.011580 1.035561 1.050376 1.151810 1.262247 1.224688 1.272419 1.141112 1.250675 1.196774 1.228695 1.210249 1.160300 1.327545 1.177140 1.220271 1.659660 1.377592 1.356263 1.592810 2.190995 1.643276 1.170784 1.226349 1.259665 1.036646 1.052742 1.033044 1.047213 1.054602 1.282805 1.084384 1.074253 1.133063 0.984566 0.909703 1.214777 1.720315 1.308415 1.114694 1.254160 1.278879 1.227417 1.647349 1.240791 1.427068 1.342142 1.201392 1.295918 1.334206 1.421300 1.344220 1.351848 1.248083 1.109003 1.352998 1.421627 1.366557 1.439688 1.337802 1.559439 1.361849 1.278278 1.384571 1.747563 1.514787 1.691074 1.628699 1.887235 1.858534 1.380465 1.596369 1.821764 1.817098 1.513910 1.816513 1.735603 1.862638 2.286056 1.877413 2.540170 2.322101 2.499393 2.426006 2.278617 2.425164 2.327981 2.237419 2.103366 2.171763 2.105110 2.070821 2.125170 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85937 0.94148 0.92649 1.25891 0.95647 1.19545 0.43949 0.17344 0.40890 1.17433 0.81396 0.71909 0.62977 0.86444 0.85364 0.89723 0.00835 0.00044 0.09959 1.17432 0.81406 0.71828 0.60541 0.85044 0.90639 0.86011 -0.02986 0.08531 0.00762 1.17449 0.81395 0.73973 0.56867 0.90020 0.76278 0.86555 0.05677 0.01558 0.13536 1.17428 0.81419 0.71975 0.64638 0.87971 0.87769 0.90338 0.12341 0.14544 0.19860 1.17430 0.81418 0.72105 0.64277 0.86496 0.88697 0.90261 0.08060 0.17289 0.20122 1.17429 0.81419 0.72075 0.64370 0.87464 0.90408 0.87878 0.12193 0.19821 0.14192 1.17429 0.81417 0.72313 0.63041 0.87730 0.87661 0.90905 0.13151 0.11847 0.19824 1.17430 0.81423 0.72163 0.63604 0.85511 0.88940 0.90924 0.06570 0.14706 0.19274 1.17431 0.81423 0.72225 0.63154 0.87330 0.90496 0.87220 0.11245 0.18642 0.11703 1.17431 0.81423 0.72198 0.63453 0.85798 0.88878 0.90342 0.07146 0.17396 0.17055 1.17430 0.81426 0.72274 0.62693 0.89936 0.85639 0.89681 0.14695 0.07583 0.17538 1.17431 0.81428 0.72389 0.62070 0.89010 0.89788 0.86161 0.14745 0.17050 0.08288 1.17436 0.81432 0.74754 0.66593 0.90702 0.79683 0.92651 0.17265 0.11833 0.18941 0.51313 0.29518 0.51240 0.25576 0.51590 0.31066 0.51635 0.27255 0.51506 0.28056 0.51487 0.29623 0.51517 0.29004 0.51722 0.28384 0.51531 0.28829 0.51592 0.28900 0.51100 0.27865 0.51333 0.29461 0.51491 0.28805 0.51538 0.29180 0.51344 0.29256 0.51337 0.29467 0.51535 0.29188 0.51326 0.29649 0.51481 0.28481 0.51543 0.28968 0.51351 0.30077 0.51416 0.25439 0.51419 0.28164 0.51242 0.29283 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.292392 -0.060833 0.007934 -0.033066 -0.482833 -0.461559 -0.472494 -0.453165 -0.405444 -0.408702 -0.411189 -0.388946 -0.383609 -0.512895 0.191698 0.231844 0.173436 0.211103 0.204382 0.188900 0.194795 0.198946 0.196398 0.195079 0.210353 0.192062 0.197046 0.192814 0.194008 0.191960 0.192765 0.190244 0.200383 0.194894 0.185721 0.231444 0.204168 0.194750 0.00000 -4.03844622e-01 -3.65340816e-03 4.40230963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0265 -0.0093 1.1190 1.5185 -86.2739 -85.3165 -89.8490 1.9093 -1.5492 -1.8648 0.8726 1.8299 -2.7025 1.9093 -1.5492 -1.8648 -13.5700 -23.1129 -7.1581 -8.9846 -8.5193 -2.3694 0.2704 0.8115 -1.5813 3.5165 -3145.2242 -1132.9019 -454.8016 80.0314 4.6893 102.8558 0.9485 3.4756 -18.5288 -700.4400 -609.5363 -277.2697 -7.2742 -1.2885 18.0022 0 -584.1954074 9.853E-9 1.908E-5 0.6487324,1.3605213,-2.0092537,1.4194979,-1.1518184,-1.3864633 C01[X(C13H24O1)] -0.4038446 -0.0036534 0.440231 @ -0.000014397 -0.000036925 -0.000060494 -0.000047899 0.000058579 0.000032328 0.000025498 -0.000041385 0.000019437 0.000019722 0.000040394 0.000071501 0.000042581 -0.000063936 -0.000041608 0.000004752 0.000004398 -0.000019547 -0.000027651 0.000017241 -0.000026030 -0.000015685 0.000008875 0.000007182 -0.000006398 0.000039805 -0.000008510 0.000009110 -0.000006179 -0.000005369 0.000004556 -0.000012377 0.000016359 -0.000010521 -0.000024190 -0.000008400 0.000013477 -0.000002516 0.000001885 0.000005362 0.000011595 0.000030411 0.000005658 -0.000008192 -0.000010940 -0.000003900 0.000007802 -0.000002931 0.000005470 -0.000009834 -0.000003655 0.000008974 -0.000004553 -0.000008797 -0.000008117 0.000008113 -0.000001633 -0.000003147 0.000001768 0.000001693 0.000002758 -0.000016553 0.000001039 -0.000002817 0.000005565 0.000018244 0.000005659 0.000012602 -0.000005341 0.000004803 -0.000003545 0.000000427 0.000012685 0.000001976 -0.000008792 0.000002572 -0.000006800 -0.000015147 0.000007254 0.000000691 -0.000017175 -0.000003695 -0.000011664 0.000001087 -0.000005599 -0.000013420 0.000007380 -0.000001132 0.000000246 0.000004004 -0.000004996 0.000007632 0.000004165 0.000004921 0.000017476 -0.000006399 0.000002547 -0.000003983 -0.000012111 -0.000004433 -0.000005137 0.000003827 -0.000005739 -0.000000198 -0.000003745 0.000003071 0.000009679 0.000012513 -0.000014894 0.000007479 0.000008987 -0.000010411 0.000009472 0.000024153 172.13849999999996 AuxInfo=1/0/N:14,13,10,11,9,12,6,7,5,8,3,2,4,1/E:(3,4)(7,8)/rA:38OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s6;s7;s8s9;s10s11;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000228978 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,10,11,9,12,6,7,5,8,3,2,4,1/E:(3,4)(7,8)/rA:38OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s6;s7;s8s9;s10s11;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10450.inp" -scrdir="/scratch/" chk=000228978-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 000228978 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000321 0.000087 0.081093 0.018663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.337527e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.9946592829 188 432 188 55 55 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 38 38 38 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 0 172.13849999999996 AuxInfo=1/0/N:14,13,10,11,9,12,6,7,5,8,3,2,4,1/E:(3,4)(7,8)/rA:38OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s6;s7;s8s9;s10s11;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.429069 0.000000 2.894411 1.560952 0.000000 1.478041 1.549388 2.588503 0.000000 3.808817 1.554430 2.611750 2.534443 0.000000 4.196807 2.579049 1.551814 3.945768 3.222320 0.000000 3.722095 2.616406 1.552480 3.241263 3.122103 2.538297 0.000000 2.497579 2.563077 3.961255 1.546743 2.963185 5.120913 4.658227 0.000000 4.318415 2.574327 3.981294 2.983013 1.546031 4.586187 4.583034 2.544213 0.000000 5.120565 3.953971 2.563507 5.126963 4.650578 1.547932 2.980757 6.457123 6.085042 0.000000 4.731451 3.976325 2.560284 4.600240 4.581832 2.977466 1.548702 6.092006 6.083044 2.552048 0.000000 3.867034 3.010752 4.483542 2.558915 2.542712 5.470155 4.963818 1.547449 1.545137 6.899414 6.502303 0.000000 5.620475 4.483070 3.003963 5.483682 4.970175 2.555765 2.555904 6.906012 6.507052 1.547719 1.547458 7.226614 0.000000 1.459782 3.762441 4.148518 2.465624 4.986070 5.540037 4.633795 3.103813 5.342630 6.305987 5.516026 4.526433 6.621293 0.000000 2.623385 1.113294 2.162714 2.141082 2.169343 2.688368 3.534953 2.755877 2.781569 4.126133 4.722097 3.335248 4.989250 4.051008 0.000000 2.379378 2.148020 1.109614 2.679907 3.520249 2.160269 2.159597 4.126012 4.720513 2.769031 2.762085 4.982066 3.327265 3.544258 2.490680 0.000000 2.120630 2.191665 2.854451 1.117259 2.815710 4.343410 2.926957 2.180015 3.396803 5.366696 4.291820 2.833440 5.403845 2.630504 3.077221 3.025211 0.000000 4.609589 2.188932 2.816747 3.496595 1.106491 2.856717 3.372227 3.972576 2.187109 4.269818 4.634110 3.503890 4.676711 5.893592 2.520503 3.836105 3.822192 0.000000 4.158248 2.192291 2.880314 2.811468 1.109115 3.674359 2.798379 3.366778 2.171496 4.901099 4.281484 2.806712 4.869500 5.141021 3.092560 3.820136 2.634569 1.776633 0.000000 4.911584 2.858533 2.194801 4.349168 2.921506 1.110376 2.813888 5.363696 4.286277 2.175350 3.385518 5.394935 2.829564 6.265230 3.052923 3.088265 4.665951 2.237834 3.317298 0.000000 4.217328 2.768083 2.189757 4.122872 3.538393 1.108944 3.503188 5.111715 4.650709 2.191117 3.985891 5.562833 3.516638 5.630793 2.408582 2.505653 4.765789 3.153105 4.250132 1.781715 0.000000 3.383988 2.840146 2.200738 2.899164 3.388113 3.509203 1.108224 4.299818 4.653710 3.992607 2.186027 4.688420 3.512963 4.002249 3.864353 2.517140 2.262368 3.935159 2.892056 3.828385 4.359030 0.000000 4.500089 2.894885 2.192355 3.701086 2.809059 2.806004 1.109645 4.912254 4.286792 3.376321 2.174772 4.866875 2.820172 5.453247 3.844858 3.085497 3.336910 2.886966 2.269058 2.625269 3.818307 1.781652 0.000000 2.781697 3.523158 4.773751 2.192351 3.968751 6.055409 5.314620 1.107377 3.505027 7.301165 6.692938 2.187802 7.661653 2.827837 3.767566 4.788180 2.502137 5.020190 4.192310 6.364179 6.079300 4.758591 5.642666 0.000000 2.684637 2.820386 4.239973 2.163604 3.367962 5.183654 5.231973 1.108584 2.820409 6.561299 6.596773 2.187160 7.240819 3.436364 2.552218 4.309451 3.083379 4.200729 4.044373 5.484174 4.934787 5.035769 5.535533 1.783674 0.000000 4.492517 2.846253 4.276539 3.390565 2.182581 4.653632 5.177878 2.819792 1.109550 6.200031 6.604706 2.178818 6.864462 5.614331 2.597116 4.918751 4.076160 2.510189 3.088863 4.409251 4.454957 5.365378 4.981096 3.827105 2.642515 0.000000 5.378537 3.531638 4.794079 3.988697 2.189837 5.262972 5.192318 3.508806 1.107472 6.722797 6.668899 2.191153 7.028527 6.348862 3.795906 5.642552 4.222915 2.521100 2.493562 4.757539 5.402050 5.289244 4.680532 4.351885 3.835163 1.781872 0.000000 6.082343 4.764817 3.524443 6.057664 5.303063 2.193030 3.984413 7.295527 6.679231 1.107954 3.514286 7.649570 2.192608 7.321689 4.787750 3.784780 6.365277 4.725655 5.627498 2.496670 2.530544 5.038511 4.198565 8.199961 7.309607 6.689020 7.236734 0.000000 4.874780 4.241523 2.833572 5.200753 5.233271 2.179469 3.396434 6.576661 6.602435 1.109907 2.833083 7.249433 2.179468 5.957672 4.312938 2.581800 5.497080 5.012602 5.534771 3.088633 2.501605 4.233916 4.063626 7.331235 6.613860 6.659338 7.361617 1.781253 0.000000 4.441010 4.258732 2.826088 4.654108 5.165785 3.387527 2.180862 6.198116 6.596462 2.831196 1.109970 6.851676 2.179648 5.070487 4.904705 2.569099 4.399199 5.335967 4.966490 4.066538 4.217970 2.503538 3.089121 6.693992 6.645798 7.049214 7.306619 3.842732 2.660241 0.000000 5.518932 4.799050 3.522285 5.288540 5.203529 3.983709 2.193302 6.740502 6.679824 3.514345 1.108022 7.033851 2.192196 6.137134 5.652660 3.776645 4.776000 5.283040 4.689425 4.212762 5.034820 2.517250 2.501675 7.262015 7.366234 7.324062 7.155176 4.358375 3.842902 1.781300 0.000000 4.219974 3.424317 4.698523 2.842889 2.820287 5.809460 4.824410 2.186116 2.179290 7.136227 6.355300 1.110234 7.226014 4.687019 4.030688 5.243774 2.663167 3.823793 2.628866 5.684579 6.096033 4.389796 4.639202 2.507479 3.102030 3.092205 2.501160 7.946177 7.530550 6.757817 6.722907 0.000000 4.674325 4.014715 5.531391 3.515212 3.510274 6.445516 6.069436 2.186719 2.196266 7.912415 7.606809 1.107074 8.302992 5.201287 4.153660 5.988265 3.837565 4.355544 3.820919 6.341589 6.433069 5.781887 5.950486 2.519010 2.513055 2.507732 2.543901 8.618578 8.249791 7.940052 8.138552 1.778960 0.000000 6.443339 5.526987 4.004943 6.452935 6.075622 3.517514 3.518157 7.914971 7.611463 2.193345 2.193455 8.300651 1.107826 7.347466 5.991053 4.140499 6.343361 5.773028 5.953125 3.840415 4.359306 4.355296 3.832103 8.625875 8.237411 7.953137 8.134536 2.537961 2.500396 2.502636 2.536263 8.280284 9.381979 0.000000 6.220660 4.711133 3.424830 5.834097 4.844512 2.838715 2.835084 7.151522 6.370440 2.180945 2.179804 7.235222 1.110259 7.277662 5.266411 4.028392 5.705873 4.394202 4.654314 2.660481 3.846171 3.835389 2.646267 7.966439 7.530478 6.780676 6.727159 2.501339 3.092469 3.092090 2.501204 7.180881 8.292259 1.780931 0.000000 2.058237 4.459645 4.591325 3.374275 5.825727 5.858368 5.140621 4.083518 6.273571 6.429534 5.772213 5.554307 6.814779 1.102322 4.613913 3.765285 3.605771 6.642447 6.036609 6.715446 5.874651 4.594448 6.078411 3.840008 4.231443 6.446911 7.314130 7.422066 5.898631 5.136828 6.433194 5.771510 6.211315 7.418148 7.598436 0.000000 2.145423 4.271603 4.960854 2.838903 5.332081 6.326703 5.506774 2.886408 5.370357 7.233231 6.518523 4.325087 7.604957 1.109580 4.452306 4.467083 3.082109 6.306026 5.535187 6.974822 6.326795 4.851399 6.216839 2.289413 3.142462 5.586378 6.349398 8.216508 6.929789 6.141477 7.123080 4.543328 4.787534 8.380863 8.198114 1.799424 0.000000 2.133002 4.027847 4.257974 2.707502 5.090255 5.757429 4.354795 3.490768 5.560113 6.423566 5.190257 4.694352 6.474335 1.111922 4.577245 3.759087 2.387240 6.035111 5.001941 6.413597 6.050676 3.519099 5.145811 3.143565 4.101084 6.028967 6.470953 7.495688 6.145492 4.774019 5.632945 4.590410 5.443033 7.170026 7.091265 1.805457 1.805005 0.000000 C13H24O 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 0 172.13849999999996 AuxInfo=1/0/N:14,13,10,11,9,12,6,7,5,8,3,2,4,1/E:(3,4)(7,8)/rA:38OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s6;s7;s8s9;s10s11;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9989064 0.4203242 0.3430158 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= 8778 NPrTT= 43144 LenC2= 8292 LenP2D= 27547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.23D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.856647156111 -583.947970400640 -0.091323244528 -584.191458943405 -0.243488542765 -584.191170496344 0.000288447061 -584.194799355429 -0.003628859085 -584.195036885534 -0.000237530105 -584.195051344839 -0.000014459304 -584.195363278984 -0.000311934146 -584.195363690008 -0.000000411024 -584.195363738254 -0.000000048246 -584.195363804382 -0.000000066128 -584.195363805056 -0.000000000674 -584.195363805151 -0.000000000095 -584.195363805166 -0.000000000015 -584.195363805 14 5.809733642719e+02 -3.323696350854e+03 1.175532963494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210740. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.32D-15 1.00D-09 XBig12= 1.18D+02 1.66D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.32D-15 1.00D-09 XBig12= 8.65D+00 4.25D-01. 114 vectors produced by pass 2 Test12= 7.32D-15 1.00D-09 XBig12= 3.56D-02 1.91D-02. 114 vectors produced by pass 3 Test12= 7.32D-15 1.00D-09 XBig12= 6.98D-06 1.59D-04. 43 vectors produced by pass 4 Test12= 7.32D-15 1.00D-09 XBig12= 3.73D-10 1.15D-06. 3 vectors produced by pass 5 Test12= 7.32D-15 1.00D-09 XBig12= 1.06D-14 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 502 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.442 -1.799 137.604 1.011 1.173 118.646 213.070 0.161 218.738 1.654 -1.820 208.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2424.800S Sat Jan 6 04:44:04 2018 -18.74900 -9.93504 -9.92854 -9.88892 -9.88701 -9.88530 -9.88504 -9.88243 -9.87852 -9.87838 -9.87822 -9.87772 -9.87549 -9.87476 -0.91747 -0.75237 -0.73126 -0.68132 -0.66196 -0.65262 -0.63361 -0.60009 -0.55267 -0.53456 -0.52576 -0.50719 -0.49073 -0.47090 -0.43129 -0.41614 -0.40209 -0.39492 -0.38552 -0.38136 -0.37382 -0.37228 -0.36638 -0.35753 -0.34786 -0.32228 -0.32072 -0.31694 -0.31014 -0.30197 -0.29213 -0.28404 -0.28291 -0.27431 -0.26870 -0.26434 -0.25468 -0.24459 -0.23935 -0.23178 -0.19132 0.05671 0.08691 0.09316 0.09976 0.10533 0.10720 0.11107 0.11519 0.12088 0.12761 0.13235 0.13630 0.13825 0.14929 0.15476 0.16178 0.17014 0.17168 0.17474 0.18140 0.18329 0.18867 0.19699 0.19913 0.20632 0.20745 0.21011 0.21300 0.21717 0.22293 0.22716 0.23045 0.23504 0.23790 0.24358 0.25786 0.26328 0.26751 0.26919 0.28748 0.29019 0.30052 0.30773 0.30970 0.32648 0.33179 0.33558 0.34337 0.36042 0.36379 0.37271 0.37418 0.38447 0.38815 0.40295 0.41585 0.42726 0.43758 0.44407 0.45013 0.47200 0.48281 0.48732 0.49531 0.51020 0.52188 0.52620 0.53523 0.54639 0.56017 0.59279 0.61994 0.64929 0.69095 0.71689 0.74590 0.76356 0.77731 0.80024 0.85551 0.86539 0.87545 0.89578 0.90802 0.94342 0.95960 0.97434 0.98274 0.98882 1.00839 1.02036 1.04293 1.05443 1.06151 1.06941 1.08374 1.10291 1.12152 1.12755 1.13480 1.13751 1.14803 1.16408 1.17837 1.18682 1.20982 1.22117 1.23802 1.24753 1.28737 1.29598 1.32375 1.35537 1.41812 1.43679 1.46605 1.48688 1.57084 1.78975 22.45097 22.52546 22.54488 22.60070 22.60687 22.63006 22.64918 22.68020 22.68618 22.69671 22.70967 22.71666 22.75007 41.57416 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.292434 -0.060031 0.007350 -0.033070 -0.483168 -0.461566 -0.472535 -0.453405 -0.405457 -0.408670 -0.411229 -0.388649 -0.383586 -0.512740 0.191527 0.232002 0.173419 0.211091 0.204424 0.188946 0.194826 0.198962 0.196495 0.195078 0.210343 0.192052 0.197072 0.192808 0.194027 0.192000 0.192773 0.190145 0.200338 0.194885 0.185717 0.231387 0.204141 0.194732 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 O C C C C C C C C C C C C C -0.292434 0.131496 0.239352 0.140348 -0.067653 -0.077794 -0.077079 -0.047983 -0.016333 -0.021835 -0.026456 0.001835 -0.002984 0.117521 0.00000 4.03211984e-01 6.18041388e-03 4.40703857e-01 1.56441573e+02 -1.79927633e+00 1.37604237e+02 1.01059565e+00 1.17317833e+00 1.18645715e+02 -14.1630 -0.0007 -0.0003 0.0001 12.0192 13.3464 48.7824 63.6463 76.8748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.8966 63.4914 76.7440 85.8218 124.0266 166.1206 192.1425 202.0583 219.4140 227.7191 278.5091 322.1827 324.4636 375.8863 402.5745 425.0022 432.5876 443.9754 482.9310 493.1815 519.4154 646.5951 765.1424 784.7856 787.4588 828.4855 836.5217 844.2258 870.6771 889.0554 890.0552 899.4077 919.6864 947.0772 950.3500 987.6860 1035.4970 1041.5365 1046.6583 1055.9718 1058.9657 1066.9991 1083.0172 1105.5427 1110.6207 1113.8372 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