Gaussian 09 GINC-KIMIK2023 CBGUSER 000181230 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14797.inp" -scrdir="/scratch/" chk=000181230.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000181230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 19 19 19 6 18 7 41 9 5 6 9 11 7 8 20 12 14 10 21 15 16 17 13 22 23 24 25 26 15 27 16 19 28 29 30 31 33 32 18 34 35 36 37 38 39 40 1.4577 1.4365 1.4305 0.9808 1.2065 1.5552 1.5722 1.5428 1.5264 1.5494 1.5132 1.1315 1.5127 1.5285 1.5384 1.1146 1.471 1.344 1.5181 1.5426 1.1052 1.1069 1.0956 1.1061 1.0936 1.338 1.0885 1.507 1.5335 1.1239 1.0957 1.0971 1.0979 1.0926 1.0901 1.5287 1.1088 1.1096 1.1067 1.1042 1.0957 1.0964 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 6 7 5 5 5 6 6 9 4 4 4 7 7 8 1 1 1 4 4 12 2 2 2 5 5 10 5 5 15 3 3 4 7 7 7 13 13 22 4 4 4 24 24 25 6 6 15 10 10 10 16 16 19 6 6 6 29 29 30 8 8 12 8 8 13 9 9 9 18 18 34 1 1 1 17 17 36 13 13 13 38 38 39 1 2 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 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 41 6 9 11 9 11 11 7 8 20 8 20 20 4 12 14 12 14 14 5 10 21 10 21 21 15 16 16 4 17 17 13 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 19 28 19 28 28 29 30 31 30 31 31 12 33 33 13 32 32 18 34 35 34 35 35 17 36 37 36 37 37 38 39 40 39 40 40 115.8761 110.777 108.0261 108.6939 112.5559 107.563 110.4508 109.4074 114.2025 112.9074 106.1817 111.116 107.0972 104.556 108.4157 101.9267 109.8901 111.7627 113.0574 111.1707 113.5318 109.2221 101.5211 109.5086 111.312 111.5607 116.6924 122.1038 120.9946 123.545 120.9757 115.4771 111.4599 109.9336 109.2467 110.4541 109.5035 106.0921 112.2248 110.3665 111.7788 105.6979 108.5046 108.0007 122.5901 115.2186 122.183 112.4151 110.4707 107.8637 110.4275 107.242 108.2486 112.8752 111.4641 110.4957 106.8713 107.4746 107.3963 122.9538 116.1197 120.914 124.5856 121.1694 114.2449 111.4741 109.028 109.8014 110.6039 110.4967 105.2436 111.8361 101.7129 109.393 112.192 111.6411 109.6166 111.3369 111.5733 111.5308 107.5269 107.3484 107.2934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 18 18 18 6 6 6 41 41 41 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 6 6 11 11 5 5 5 6 6 6 9 9 9 4 4 4 8 8 8 20 20 20 4 4 7 7 20 20 1 1 4 4 14 14 1 1 1 4 4 4 12 12 12 2 2 2 5 5 5 21 21 21 5 5 16 16 5 5 15 15 3 3 3 4 4 4 7 7 7 22 22 22 23 23 23 6 6 27 27 10 10 19 19 28 28 10 10 10 16 16 16 28 28 28 9 9 9 34 34 34 35 35 35 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 6 6 6 18 18 18 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 4 12 14 17 36 37 5 10 21 7 8 20 7 8 20 7 8 20 1 12 14 1 12 14 1 12 14 3 17 3 17 3 17 24 25 26 24 25 26 24 25 26 2 10 21 2 10 21 2 10 21 15 16 15 16 15 16 15 27 15 27 15 27 29 30 31 29 30 31 29 30 31 13 22 23 13 22 23 13 22 23 12 33 12 33 13 32 13 32 18 34 35 18 34 35 16 19 28 16 19 28 16 19 28 8 33 8 33 8 32 8 32 8 32 38 39 40 38 39 40 38 39 40 1 36 37 1 36 37 1 36 37 62.4805 -179.503 -61.5368 -57.3891 -177.2989 66.8223 -53.8147 68.7044 -173.3743 -176.5114 55.2657 -58.7333 -60.0808 171.6964 57.6973 61.2774 -66.9454 179.0555 61.2722 -50.2865 -176.6249 -55.8915 -167.4502 66.2113 -175.2322 73.2091 -53.1294 115.418 -65.1156 -127.8543 51.6122 -7.8496 171.6168 -178.5957 -60.9855 59.2327 60.5729 178.1831 -61.5986 -57.6451 59.9651 -179.8167 -57.951 179.6884 55.8603 71.1766 -51.184 -175.0121 -175.2039 62.4355 -61.3926 -32.0736 153.1362 -161.8869 23.3229 82.9064 -91.8838 -92.1717 86.7974 23.4216 -157.6093 150.7831 -30.2478 78.8893 -160.822 -41.4851 -42.384 77.9048 -162.7584 -169.0371 -48.7484 70.5884 -63.8677 173.3139 57.2785 61.03 -61.7885 -177.8238 -175.288 61.8935 -54.1418 1.892 -176.8307 176.744 -1.9788 -3.0372 177.1051 -177.6066 2.5356 132.4704 -105.1394 9.6806 -47.0109 75.3793 -169.8007 -40.1264 -163.9731 77.8958 82.3936 -41.4532 -159.5843 -161.1227 75.0306 -43.1006 2.3012 -179.0355 -176.5968 2.0665 11.313 -168.8205 135.1838 -44.9497 -107.0758 72.7907 -53.4324 66.7078 -173.3168 -178.4174 -58.2772 61.6982 64.4629 -175.3969 -55.4215 46.4523 160.0089 -76.4916 -75.0268 38.5299 162.0293 168.843 -77.6003 45.8991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11744 LenP2D= 38802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.82D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00322 0.00389 0.00447 0.00504 0.00590 0.00711 0.01052 0.01125 0.01188 0.01324 0.01482 0.01578 0.01914 0.02125 0.02654 0.03000 0.03159 0.03531 0.03770 0.04029 0.04321 0.04569 0.04752 0.04878 0.04974 0.05157 0.05353 0.05472 0.05492 0.05556 0.05562 0.05587 0.05731 0.05763 0.06099 0.06206 0.06343 0.06562 0.06879 0.07022 0.07929 0.08083 0.08652 0.08849 0.09006 0.09449 0.10394 0.11552 0.12158 0.12769 0.13571 0.14471 0.15079 0.15936 0.15968 0.15992 0.15995 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16143 0.16204 0.17159 0.18026 0.18494 0.19576 0.20475 0.21165 0.22190 0.24051 0.24945 0.25715 0.26924 0.27122 0.27390 0.28083 0.29016 0.29117 0.29410 0.29627 0.30318 0.30507 0.30756 0.30855 0.31244 0.31955 0.32157 0.32650 0.32711 0.32925 0.32954 0.33132 0.33298 0.33738 0.33868 0.34022 0.34070 0.34095 0.34171 0.34177 0.34265 0.34453 0.34580 0.34772 0.34886 0.35031 0.36364 0.38715 0.40399 0.51059 0.53630 0.54532 0.91210 RFO step: Lambda=-5.53121817D-07. 1 2 3 0.00229366 0.00000349 0.00000000 0.00000310 0.00000146 0.00000146 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.84941 2.77668 2.79554 1.87512 2.38091 2.99309 3.02053 2.92448 2.91974 2.93491 2.89155 2.09703 2.86709 2.92128 2.92194 2.08771 2.76848 2.59229 2.88905 2.93397 2.09554 2.08805 2.08336 2.07822 2.08610 2.57592 2.07290 2.87028 2.93096 2.10382 2.08637 2.08406 2.08791 2.07556 2.08108 2.93257 2.09152 2.08624 2.08341 2.09490 2.08930 2.08921 2.08949 1.98234 1.88566 1.85748 1.90573 1.97962 1.86743 1.93640 1.91318 2.03176 1.95413 1.83482 1.92980 1.85726 1.84042 1.90019 1.81972 1.91519 1.93496 1.97036 1.91730 1.98971 1.90923 1.80169 1.90661 1.92668 1.92788 2.04016 2.12510 2.11419 2.13563 2.11300 2.03323 1.94104 1.91054 1.90733 1.90797 1.91703 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0.00036 0.00050 0.00231 0.00193 0.00269 0.00231 0.00316 0.00277 0.00112 0.00104 0.00115 0.00099 0.00092 0.00102 0.00102 0.00094 0.00105 0.00230 0.00264 0.00225 0.00186 0.00221 0.00182 0.00151 0.00186 0.00147 2.84926 2.77663 2.79565 1.87505 2.38089 2.99249 3.02132 2.92511 2.91983 2.93506 2.89172 2.09688 2.86738 2.92151 2.92191 2.08771 2.76868 2.59235 2.88914 2.93389 2.09552 2.08818 2.08343 2.07825 2.08623 2.57595 2.07301 2.87069 2.93057 2.10387 2.08650 2.08410 2.08812 2.07564 2.08116 2.93336 2.09132 2.08633 2.08337 2.09500 2.08942 2.08938 2.08965 1.98235 1.88587 1.85738 1.90634 1.97993 1.86662 1.93644 1.91309 2.03181 1.95390 1.83530 1.93007 1.85666 1.84041 1.90018 1.81985 1.91503 1.93460 1.97079 1.91724 1.99003 1.90889 1.80222 1.90695 1.92606 1.92764 2.04003 2.12526 2.11416 2.13571 2.11360 2.03250 1.94096 1.91092 1.90689 1.90808 1.91699 1.87895 1.93537 1.91427 1.93808 1.87003 1.89468 1.90997 2.14700 2.03219 2.10398 1.93794 1.94345 1.88715 1.93598 1.89504 1.86136 1.97173 1.93189 1.89902 1.87584 1.89884 1.88437 2.13881 2.05062 2.09310 2.18092 2.06842 2.03250 1.92476 1.91571 1.89733 1.89713 1.93917 1.88940 1.93892 1.82874 1.93867 1.94052 1.92119 1.89371 1.92895 1.93273 1.94283 1.88760 1.88435 1.88551 1.09476 -3.12271 -1.07010 -1.04632 3.13980 1.09842 -0.83554 1.30509 -2.92561 -3.02257 1.01667 -0.97294 -1.01321 3.02603 1.03642 1.12643 -1.11752 -3.10713 1.07071 -0.92133 -3.08103 -0.96538 -2.95742 1.16607 -3.05103 1.24012 -0.91958 2.10988 -1.08768 -2.16990 0.91573 -0.06926 3.01637 3.09998 -1.12131 0.99189 1.01030 3.07219 -1.09779 -1.04730 1.01459 3.12779 -1.01198 3.12952 1.00682 1.24346 -0.89823 -3.02093 -3.04982 1.09167 -1.03102 -0.59096 2.64233 -2.88752 0.34578 1.39550 -1.65439 -1.61584 1.51983 0.42618 -2.72133 2.61626 -0.53125 1.32871 -2.84991 -0.78197 -0.79438 1.31018 -2.90506 -2.96362 -0.85906 1.20889 -1.06082 3.11189 1.05812 1.12861 -0.98187 -3.03564 -3.03284 1.13987 -0.91390 0.02671 -3.07588 3.07722 -0.02537 0.02835 3.11220 -3.01768 0.06618 2.20837 -1.98515 0.07843 -0.87802 1.21165 -3.00796 -0.73462 -2.90120 1.34260 1.37752 -0.78906 -2.82845 -2.84765 1.26896 -0.77043 0.05463 -3.12688 -3.08081 0.02087 0.16630 -2.91863 2.33712 -0.74781 -1.90617 1.29209 -0.98214 1.10925 -3.07604 3.13336 -1.05844 1.03946 1.07290 -3.11890 -1.02100 0.88524 2.91464 -1.26954 -1.21563 0.81377 2.91277 2.99027 -1.26351 0.83549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000027 0.009409 0.002294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.476550e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 19 19 19 6 18 7 41 9 5 6 9 11 7 8 20 12 14 10 21 15 16 17 13 22 23 24 25 26 15 27 16 19 28 29 30 31 33 32 18 34 35 36 37 38 39 40 1.5078 1.4694 1.4793 0.9923 1.2599 1.5839 1.5984 1.5476 1.5451 1.5531 1.5301 1.1097 1.5172 1.5459 1.5462 1.1048 1.465 1.3718 1.5288 1.5526 1.1089 1.105 1.1025 1.0997 1.1039 1.3631 1.0969 1.5189 1.551 1.1133 1.1041 1.1028 1.1049 1.0983 1.1013 1.5519 1.1068 1.104 1.1025 1.1086 1.1056 1.1056 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 6 7 5 5 5 6 6 9 4 4 4 7 7 8 1 1 1 4 4 12 2 2 2 5 5 10 5 5 15 3 3 4 7 7 7 13 13 22 4 4 4 24 24 25 6 6 15 10 10 10 16 16 19 6 6 6 29 29 30 8 8 12 8 8 13 9 9 9 18 18 34 1 1 1 17 17 36 13 13 13 38 38 39 1 2 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 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 41 6 9 11 9 11 11 7 8 20 8 20 20 4 12 14 12 14 14 5 10 21 10 21 21 15 16 16 4 17 17 13 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 19 28 19 28 28 29 30 31 30 31 31 12 33 33 13 32 32 18 34 35 34 35 35 17 36 37 36 37 37 38 39 40 39 40 40 113.5796 108.0405 106.4255 109.1904 113.424 106.9959 110.9473 109.6174 116.4114 111.9631 105.1275 110.5693 106.4129 105.4482 108.8727 104.2623 109.7325 110.8653 112.8931 109.8533 114.0022 109.391 103.2291 109.2409 110.3904 110.4593 116.8927 121.7595 121.1341 122.3623 121.0659 116.4957 111.2131 109.466 109.2817 109.3188 109.8376 107.6511 110.8818 109.6676 111.0331 107.1644 108.5695 109.4321 123.0108 116.459 120.5294 111.0488 111.3381 108.1479 110.9043 108.5989 106.6248 112.9666 110.6557 108.8227 107.4798 108.7967 107.9866 122.5461 117.5051 119.9109 124.9634 118.4968 116.462 110.357 109.6969 108.6953 108.7105 111.123 108.2235 111.0963 104.748 111.0571 111.2088 110.1051 108.4911 110.5158 110.7323 111.3078 108.1597 107.9734 108.0341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 18 18 18 6 6 6 41 41 41 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 6 6 11 11 5 5 5 6 6 6 9 9 9 4 4 4 8 8 8 20 20 20 4 4 7 7 20 20 1 1 4 4 14 14 1 1 1 4 4 4 12 12 12 2 2 2 5 5 5 21 21 21 5 5 16 16 5 5 15 15 3 3 3 4 4 4 7 7 7 22 22 22 23 23 23 6 6 27 27 10 10 19 19 28 28 10 10 10 16 16 16 28 28 28 9 9 9 34 34 34 35 35 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 6 6 6 18 18 18 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 4 12 14 17 36 37 5 10 21 7 8 20 7 8 20 7 8 20 1 12 14 1 12 14 1 12 14 3 17 3 17 3 17 24 25 26 24 25 26 24 25 26 2 10 21 2 10 21 2 10 21 15 16 15 16 15 16 15 27 15 27 15 27 29 30 31 29 30 31 29 30 31 13 22 23 13 22 23 13 22 23 12 33 12 33 13 32 13 32 18 34 35 18 34 35 16 19 28 16 19 28 16 19 28 8 33 8 33 8 32 8 32 8 32 38 39 40 38 39 40 38 39 40 1 36 37 1 36 37 1 36 62.7543 -178.8686 -61.2586 -59.9255 179.9075 62.9854 -48.0988 74.5272 -167.8655 -173.249 58.1954 -55.7924 -58.0808 173.3636 59.3757 64.4808 -64.0748 -178.0627 61.3708 -52.7668 -176.5107 -55.2736 -169.4113 66.8449 -174.8063 71.056 -52.6878 120.6365 -62.5059 -124.5629 52.2948 -4.1775 172.6802 177.7965 -64.0534 57.008 58.0727 176.2228 -62.7158 -59.8784 58.2717 179.3331 -58.0714 179.2205 57.5717 71.1567 -51.5514 -173.2002 -174.8186 62.4733 -59.1754 -33.8042 151.4523 -165.3806 19.876 79.9857 -94.7578 -92.5732 87.1025 24.4318 -155.8925 149.9001 -30.4242 75.9336 -163.5089 -45.009 -45.7006 74.8568 -166.6433 -170.0008 -49.4434 69.0565 -60.7549 178.3431 60.674 64.6675 -56.2345 -173.9036 -173.7253 65.3726 -52.2965 1.5083 -176.2488 176.2868 -1.4703 1.6767 178.3468 -172.8456 3.8244 126.808 -113.4397 4.7116 -50.0934 69.6589 -172.1898 -41.9937 -166.1044 77.0695 78.9947 -45.116 -161.9421 -163.0973 72.792 -44.0341 3.125 -179.1701 -176.538 1.1669 9.3957 -167.3354 133.7526 -42.9785 -109.3965 73.8724 -56.3363 63.4954 -176.3098 179.4714 -60.6969 59.4979 61.4142 -178.7541 -58.5593 50.5892 166.8454 -72.8684 -69.757 46.4992 166.7854 171.2436 -72.5002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.246614 0.000000 3.984982 3.767521 0.000000 2.458588 3.060204 2.427640 0.000000 2.907503 2.493325 3.433159 1.555208 0.000000 1.457735 4.517073 3.508766 1.572154 2.530528 0.000000 4.318617 1.430506 3.549837 2.606696 1.549360 3.951623 0.000000 3.457388 3.102232 4.793980 2.557471 1.513241 2.953647 2.525806 0.000000 2.834790 3.618818 1.206545 1.542845 2.517368 2.513146 3.046520 3.882420 0.000000 5.179590 2.421143 5.017765 3.939818 2.521703 5.045524 1.538360 2.886551 4.437165 0.000000 3.805907 2.834620 2.756138 1.526365 2.563120 2.545264 3.126492 3.137259 2.505031 4.526325 0.000000 2.307534 4.859898 4.850025 2.554108 2.887935 1.512710 4.377456 2.468847 3.863182 5.168629 3.157142 0.000000 5.602162 2.966697 6.025340 4.447809 3.004657 5.313135 2.546088 2.525207 5.358040 1.542606 4.822663 4.991441 0.000000 2.444907 5.524389 3.716240 2.586592 3.918063 1.528539 5.185449 4.365645 3.069721 6.431079 2.986965 2.508952 6.730044 0.000000 3.138702 4.310829 5.310648 2.883314 2.540350 2.501789 3.858943 1.470959 4.336515 4.348155 3.372681 1.338012 3.872787 3.723717 0.000000 4.700150 3.283831 5.821224 3.779331 2.501589 4.296997 2.850101 1.343994 4.999279 2.534461 4.169135 3.678030 1.506983 5.698979 2.450743 0.000000 2.456398 4.705406 2.376126 2.588469 3.099811 2.950260 3.746723 4.434370 1.518142 4.818780 3.893753 4.287101 5.847002 3.583708 4.828822 5.520309 0.000000 1.436465 5.649352 3.516304 2.962601 3.562345 2.452787 4.663828 4.523475 2.518103 5.616851 4.334151 3.665172 6.366306 2.958045 4.474866 5.721535 1.528694 0.000000 6.519633 4.441809 7.365784 5.777204 4.256723 6.466011 3.878974 3.662523 6.624805 2.527038 6.299397 6.011455 1.533510 7.948267 4.828372 2.497160 6.871860 7.289097 0.000000 2.459101 3.425632 3.761727 2.163313 1.131547 2.699114 2.170659 2.104992 2.685673 2.749654 3.501909 3.144147 3.400361 4.146501 2.935098 2.981154 2.656103 2.983936 4.344692 0.000000 4.496305 1.981318 2.977955 2.855834 2.213180 4.275514 1.114608 3.498509 2.686357 2.206613 3.465325 5.015811 3.523335 5.360985 4.722950 3.934162 3.283322 4.488161 4.716601 2.530511 0.000000 4.959053 3.374240 5.275323 4.229330 2.774010 5.141041 2.178851 3.224283 4.561762 1.105223 5.119847 5.312352 2.189233 6.582526 4.577418 2.983046 4.582493 5.297762 2.642575 2.529242 2.558093 0.000000 6.169145 2.650937 5.448980 4.763855 3.483503 6.006366 2.171293 3.925545 5.072487 1.106936 5.187843 6.210876 2.178333 7.323326 5.396047 3.458987 5.497638 6.470382 2.893684 3.741808 2.499364 1.767779 0.000000 4.121656 3.791597 2.739564 2.189784 3.527289 2.816199 4.121333 4.132241 2.754235 5.573247 1.095592 3.602579 5.918118 2.655559 4.121003 5.223240 4.146055 4.490362 7.391138 4.337273 4.285506 6.123601 6.199288 0.000000 4.622445 2.121150 2.661449 2.174521 2.825394 3.514775 2.791610 3.551038 2.749188 4.219184 1.106146 4.143992 4.658963 4.006183 4.137747 4.338321 4.216980 4.977006 6.181729 3.825727 3.007893 4.949514 4.669654 1.754899 0.000000 4.168293 3.070901 3.843233 2.182769 2.827736 2.817041 3.488974 2.832315 3.475852 4.667231 1.093623 2.868379 4.602739 3.330294 2.858507 3.747398 4.745124 4.981311 6.049542 3.842408 4.101823 5.336792 5.383394 1.776762 1.779673 0.000000 2.834624 5.899176 5.654841 3.508680 3.972957 2.208206 5.465010 3.468332 4.708103 6.231071 3.966879 1.088477 5.964347 2.640022 2.127553 4.574697 5.041575 4.168544 6.898986 4.151219 6.084878 6.340985 7.282395 4.198045 5.019085 3.601955 0.000000 6.379632 2.789238 6.315300 4.879858 3.621824 5.878185 2.924904 3.138397 5.817845 2.169412 4.915165 5.545867 1.123869 7.185565 4.415791 2.130282 6.525589 7.141595 2.166590 4.248663 3.882406 3.076038 2.386789 5.990464 4.583828 4.606173 6.501887 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3.746097 6.464247 2.982933 4.591818 5.852117 1.551851 0.000000 6.593902 4.467785 7.579566 5.871524 4.327705 6.529979 3.920607 3.713013 6.747442 2.562923 6.407937 6.051737 1.550997 8.029863 4.850191 2.528584 6.982558 7.423179 0.000000 2.436489 3.452208 3.869824 2.158118 1.109700 2.656915 2.148828 2.115977 2.713551 2.733890 3.518781 3.108325 3.446366 4.130409 2.925281 3.033581 2.692425 3.027765 4.436133 0.000000 4.478345 2.038863 3.208340 2.914135 2.197320 4.304761 1.104770 3.492773 2.763437 2.192149 3.617686 5.027424 3.516478 5.446381 4.723061 3.921632 3.247674 4.473580 4.741572 2.478974 0.000000 4.837692 3.427865 5.476367 4.229256 2.726202 5.058225 2.182493 3.149441 4.617764 1.108911 5.185069 5.197326 2.186178 6.540611 4.463020 2.935003 4.577280 5.259802 2.686596 2.465844 2.561532 0.000000 6.128261 2.716645 5.647067 4.822729 3.485646 6.024712 2.177168 3.941277 5.131337 1.104950 5.347470 6.221941 2.189934 7.390088 5.401556 3.467755 5.454488 6.444983 2.913526 3.703498 2.473076 1.787082 0.000000 4.176603 3.995461 2.740231 2.194753 3.571829 2.821423 4.264546 4.132194 2.778263 5.704748 1.102465 3.562027 6.019831 2.655679 4.088002 5.244089 4.183983 4.511293 7.499140 4.339220 4.470440 6.192002 6.381913 0.000000 4.693264 2.328314 2.652086 2.177246 2.888564 3.545302 2.960040 3.586976 2.745498 4.399420 1.099745 4.154292 4.795572 4.032470 4.149355 4.389176 4.226497 5.005983 6.337892 3.861202 3.208162 5.091696 4.900213 1.772141 0.000000 4.259297 3.227288 3.867788 2.197762 2.855276 2.862434 3.588242 2.812085 3.499458 4.755568 1.103917 2.866384 4.669185 3.385669 2.825537 3.735785 4.789145 5.047690 6.111861 3.831368 4.219585 5.350892 5.522926 1.791425 1.798850 0.000000 2.933771 6.013303 5.688484 3.536195 3.993325 2.233427 5.502045 3.476089 4.742661 6.225774 3.977496 1.096930 6.004118 2.649842 2.140197 4.607842 5.124850 4.275379 6.921090 4.127763 6.110749 6.217292 7.293889 4.156995 5.031206 3.601128 0.000000 6.468182 2.772036 6.454066 4.959384 3.665586 5.971009 2.925810 3.200158 5.884014 2.174101 5.038081 5.641537 1.113296 7.306736 4.490015 2.150600 6.560204 7.232728 2.152454 4.279574 3.862896 3.074909 2.406451 6.129065 4.737472 4.722156 6.597267 0.000000 2.919843 5.784386 3.072122 2.804074 4.289648 2.222746 5.401695 5.034504 2.717890 6.737102 3.184988 3.483776 7.273894 1.104060 4.630998 6.387730 3.263796 2.849886 8.553498 4.439150 5.365934 6.806403 7.544753 2.616586 4.000346 3.831062 3.741953 7.730548 0.000000 3.444010 5.748549 4.141746 2.995993 4.348337 2.192887 5.590785 4.563273 3.713157 6.833047 2.845745 2.681348 6.988998 1.102836 3.806713 5.854663 4.541520 4.052317 8.268750 4.750889 5.886191 7.041520 7.726602 2.288024 3.877633 2.972937 2.685711 7.349697 1.779509 0.000000 2.612351 6.667554 4.666158 3.553839 4.715082 2.170856 6.122564 5.021036 3.968860 7.219504 4.100872 2.812124 7.503781 1.104874 4.167340 6.370364 4.171683 3.130021 8.601720 4.698768 6.307354 7.150972 8.177675 3.739460 5.120800 4.343194 2.581744 8.088955 1.796049 1.785923 0.000000 5.454091 4.221007 6.895413 4.670973 3.528560 4.964274 3.940645 2.129807 6.012829 3.528433 4.912290 4.030695 2.238414 6.296755 2.671070 1.101258 6.556739 6.642448 2.747769 3.974888 5.020689 3.866721 4.384457 5.898801 5.189847 4.251845 4.727190 2.664420 7.048351 6.289476 6.816029 0.000000 4.170166 5.122831 6.436860 3.981548 3.544502 3.527116 4.724866 2.199745 5.463814 4.956099 4.268688 2.134846 4.203807 4.589221 1.098340 2.689121 5.979328 5.580406 4.925489 3.887725 5.659284 5.091406 6.001177 4.948275 5.017514 3.530647 2.468110 4.733458 5.553393 4.512724 4.876642 2.417657 0.000000 2.813666 4.478055 3.107726 2.953074 2.867005 3.477082 3.260823 4.243706 2.168613 4.069641 4.358927 4.597444 5.267433 4.449247 4.888332 5.163396 1.106787 2.176044 6.205031 2.201524 2.721535 3.672327 4.659724 4.838200 4.533325 5.109408 5.474846 5.996373 4.245327 5.320570 4.963786 6.155631 5.923457 0.000000 3.445824 5.425497 2.534565 3.535905 4.141395 3.940170 4.537006 5.561745 2.153622 5.625533 4.669702 5.365583 6.828996 4.299632 5.986163 6.634863 1.103992 2.204957 7.898900 3.741204 3.835518 5.382229 6.114633 4.759502 4.834762 5.624685 6.089690 7.429908 3.679392 5.198826 4.790534 7.616742 7.067067 1.791089 0.000000 2.049213 6.482026 4.487739 3.969038 4.279488 3.395698 5.286857 5.210337 3.484667 5.999858 5.419449 4.435705 6.868572 3.948822 5.195281 6.333531 2.204911 1.102494 7.640371 3.459632 5.027351 5.433989 6.789298 5.600909 6.004045 6.025117 4.890532 7.736392 3.872957 5.034860 3.887280 7.094352 6.107415 2.447122 2.645000 0.000000 2.135055 6.394100 3.629346 3.474979 4.426597 2.790396 5.516138 5.389515 2.886880 6.591183 4.613493 4.121179 7.386840 2.658970 5.176392 6.688328 2.195426 1.108576 8.421712 4.003866 5.265650 6.300953 7.387083 4.463272 5.287204 5.314916 4.458833 8.088931 2.282296 3.737947 2.662013 7.439420 6.141721 3.089047 2.477108 1.794350 0.000000 7.364477 4.758280 7.987990 6.541762 4.992167 7.348196 4.280640 4.616408 7.248570 2.787572 7.065260 7.010108 2.197709 8.845133 5.853794 3.489479 7.447042 8.046873 1.105611 5.075836 4.938933 2.927026 2.708067 8.163979 6.850825 6.864383 7.925071 2.499434 9.277795 9.113719 9.463630 3.796833 5.997449 6.591321 8.272860 8.228256 9.068428 0.000000 6.177245 5.020939 7.668280 5.888503 4.327317 6.344103 4.176473 3.751270 6.712070 2.848241 6.655371 5.863311 2.200429 7.880286 4.751201 2.796096 6.722569 7.010285 1.105561 4.169135 4.914017 2.528301 3.365551 7.712352 6.717777 6.413542 6.681557 3.086121 8.430256 8.234009 8.336407 3.011951 4.835295 5.892180 7.651638 7.087678 8.049085 1.790685 0.000000 7.223698 5.098455 8.353564 6.492474 5.021707 7.048125 4.748559 4.120651 7.523510 3.530548 6.878372 6.358855 2.207834 8.507748 5.058586 2.795424 7.850353 8.187336 1.105709 5.226701 5.663123 3.744574 3.883398 7.957079 6.856627 6.416763 7.128996 2.492299 9.124810 8.640172 9.049779 2.574600 4.898535 7.140825 8.811141 8.437102 9.148156 1.788694 1.789341 0.000000 5.451355 0.992270 4.487098 3.275838 2.638885 4.580592 2.020449 2.735993 4.171814 2.751942 2.901262 4.616693 2.706007 5.633729 3.874211 2.733758 5.267153 6.059696 4.234533 3.660996 2.861842 3.736412 3.166791 3.937966 2.409968 2.771748 5.613045 2.377849 5.894597 5.556194 6.588096 3.532564 4.477963 5.058110 6.058903 6.830722 6.694641 4.677260 4.860222 4.676609 0.000000 0.6394511 0.3077218 0.2722929 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= 231 231 231 231 231 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 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= 11711 LenP2D= 38589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.005703121003 -847.086256243159 -0.080553122156 -847.329341838484 -0.243085595324 -847.354522775195 -0.025180936711 -847.406223648827 -0.051700873632 -847.407978884131 -0.001755235304 -847.408096260128 -0.000117375997 -847.408190006951 -0.000093746823 -847.408194352096 -0.000004345145 -847.408169105200 0.000025246896 -847.408169728286 -0.000000623087 -847.408169636689 0.000000091597 -847.408169903743 -0.000000267054 -847.408169926936 -0.000000023193 -847.408169928314 -0.000000001378 -847.408169928445 -0.000000000131 -847.408169928465 -0.000000000020 -847.408169928462 0.000000000003 -847.408169928 18 8.441189337435e+02 -5.194123389936e+03 1.893493224911e+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. -4.46138031e-01 1.02140247e+00 6.69913451e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008162090 0.014577383 0.015561447 -0.007296913 -0.014018052 -0.023731204 0.019419535 -0.061524958 -0.046786052 0.003211714 -0.000068987 -0.006792023 0.001120797 -0.004939361 0.019557544 -0.003321314 0.003615241 -0.003477206 0.004017574 -0.004220786 0.018329231 0.023421942 0.009539549 -0.003715090 -0.017255917 0.052332878 0.039776427 0.000153004 -0.007130588 0.004857560 -0.002235957 -0.011373714 -0.011230536 0.020440486 -0.002174479 -0.006177631 -0.002504474 -0.004803269 -0.004328232 0.005084078 0.000642896 -0.006576964 -0.024618460 -0.001916898 0.000025536 -0.020925781 -0.004234309 -0.001840483 0.002569562 -0.011970417 0.011767474 0.005161786 0.004631056 0.013895099 -0.005444595 0.000718806 -0.000195969 -0.002253847 -0.002108442 -0.011814189 -0.002253629 0.006701456 0.004378835 0.000971448 0.003000895 0.001858123 0.000822947 0.000306611 -0.000990118 0.005653621 0.001901092 -0.000361386 0.003257471 0.003930475 0.002074190 -0.002779935 0.006339696 -0.002015875 0.001216807 0.005737805 -0.001238772 -0.000419222 0.001258718 0.005867039 0.002426653 -0.005834861 -0.000137996 -0.001193923 0.000957447 -0.003637380 0.000540192 0.004465961 0.003330877 0.000208969 0.007912937 -0.001918431 -0.000969467 0.004274097 0.000236296 -0.000618677 0.003535709 -0.000628521 -0.000883157 0.001522436 -0.003838910 0.005590398 -0.005745933 -0.000714431 0.004258555 -0.004311942 0.001189026 -0.003609013 -0.005722484 0.000889159 0.004242579 0.001469861 0.004546996 -0.004054384 0.005192793 -0.002894101 -0.002989363 0.007533685 -0.003099361 0.061524958 0.011864693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.423499406466 -847.423525586708 -0.000026180242 -847.423519759773 0.000005826935 -847.423526709735 -0.000006949962 -847.423526934432 -0.000000224697 -847.423526943630 -0.000000009198 -847.423526947277 -0.000000003647 -847.423526947681 -0.000000000405 -847.423526947687 -0.000000000006 -847.423526947698 -0.000000000011 -847.423526948 10 8.431664942018e+02 -5.153255479734e+03 1.873638746946e+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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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 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 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 1.13246 0.85926 0.94853 0.92804 1.24274 1.14572 1.00258 0.40234 0.35275 0.24190 1.13236 0.85943 0.94620 0.92094 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0.24613 0.23644 1.17440 0.81395 0.75315 0.57620 0.94085 0.91055 0.76033 0.12075 0.11991 0.24669 1.17442 0.81394 0.74236 0.64494 0.92616 0.89978 0.75809 0.08654 0.18106 0.27095 1.17424 0.81412 0.72542 0.65228 0.91678 0.89597 0.87898 0.20196 0.12636 0.13670 1.17441 0.81416 0.74500 0.62558 0.87721 0.76959 0.93692 0.14040 0.06370 0.18397 1.17427 0.81430 0.72561 0.70510 0.88832 0.91641 0.89417 0.19069 0.21804 0.19226 0.50927 0.23109 0.51972 0.23949 0.51175 0.29400 0.51331 0.25151 0.51291 0.25272 0.50504 0.20839 0.51077 0.27148 0.51489 0.26561 0.51175 0.25641 0.51209 0.25166 0.50927 0.24366 0.50753 0.25596 0.51470 0.26036 0.51511 0.25743 0.50921 0.25793 0.50672 0.24862 0.51589 0.25467 0.51604 0.27733 0.51051 0.26812 0.50982 0.27015 0.51125 0.27431 0.48768 0.16815 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.256319 -0.439866 -0.177140 0.197183 -0.277130 0.258417 -0.159187 0.510801 0.091944 -0.467275 -0.839968 -0.231212 -0.110911 -0.817077 -0.416780 -0.498242 -0.522819 -0.330936 -0.719191 0.259641 0.240795 0.194250 0.235185 0.234377 0.286568 0.217745 0.219498 0.231842 0.236252 0.247066 0.236508 0.224937 0.227460 0.232856 0.244663 0.229439 0.206623 0.221374 0.220021 0.214442 0.344165 0.00000 -4.39889710e-01 1.14815341e+00 7.44504721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1181 2.9183 1.8923 3.6534 -104.1830 -124.0737 -114.3375 1.3861 2.7706 -13.6217 10.0150 -9.8757 -0.1394 1.3861 2.7706 -13.6217 3.2422 39.8250 19.0881 -10.9714 17.8547 14.4660 7.1837 -3.8929 17.5548 -9.0680 -3645.1552 -1436.9086 -890.0518 20.5300 103.2649 25.8415 -64.4299 81.3504 6.6430 -900.0969 -771.2199 -426.4017 -51.5992 20.2660 -9.1648 0 -847.4235269 4.038E-9 7.071E-5 7.4459398,-7.3423051,-0.1036347,1.0305436,2.0598383,-10.127369 C01 [X(C16H22O3)] -0.4398897 1.1481534 0.7445047 @ 0.000000682 0.000003678 -0.000092361 -0.000068952 0.000025900 0.000049834 -0.000010714 -0.000039604 -0.000051916 -0.000375786 0.000072506 -0.000019734 0.000263341 0.000039608 0.000025695 0.000119130 -0.000038877 0.000220373 -0.000056163 -0.000100142 -0.000093563 0.000025664 -0.000016392 0.000008526 0.000217293 -0.000066292 -0.000018666 0.000005090 0.000038731 0.000031350 -0.000006030 -0.000048004 0.000013186 -0.000086032 0.000040425 -0.000067191 -0.000163988 -0.000042003 0.000140911 -0.000009314 -0.000011169 -0.000063442 0.000032502 0.000024910 -0.000014644 0.000054021 0.000075075 -0.000051118 -0.000166025 -0.000129481 0.000088798 0.000009240 0.000202098 0.000008912 0.000097606 -0.000037983 -0.000095087 -0.000050516 -0.000040683 -0.000017080 0.000021931 0.000039558 0.000062800 -0.000004672 0.000011779 -0.000008433 -0.000004885 -0.000025615 -0.000010865 0.000004264 0.000002398 -0.000020256 0.000008358 0.000000369 -0.000011100 -0.000013955 0.000013675 -0.000026243 0.000045511 0.000000986 0.000001950 0.000027971 0.000001227 -0.000024486 0.000008788 -0.000030060 -0.000016142 0.000034877 0.000023180 0.000000094 0.000025982 0.000035043 0.000020028 -0.000020316 0.000018342 0.000020378 -0.000029479 -0.000000309 -0.000001458 0.000018048 0.000029808 -0.000006519 0.000033768 -0.000002369 0.000003004 0.000010046 -0.000057860 -0.000005601 0.000015651 -0.000046766 -0.000028822 -0.000018846 -0.000010236 0.000022349 0.000011019 0.000019508 0.000041849 -0.000030109 0.000027804 0.000000407 0.000024997 -0.000002761 -0.000015721 240.16939999999988 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000181230 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15437.inp" -scrdir="/scratch/" chk=000181230-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 000181230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000571 0.000095 0.019256 0.005941 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.461378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.0267539123 234 544 234 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.357542 0.000000 4.057629 3.918386 0.000000 2.527383 3.160201 2.463685 0.000000 2.947506 2.543548 3.537593 1.583878 0.000000 1.507843 4.638916 3.542129 1.598397 2.548587 0.000000 4.341644 1.479333 3.720912 2.666296 1.553085 3.994479 0.000000 3.536259 3.142811 4.879016 2.581256 1.530144 2.978849 2.534422 0.000000 2.874755 3.699848 1.259925 1.547569 2.552465 2.529021 3.109436 3.920709 0.000000 5.161113 2.469437 5.209271 3.992748 2.526977 5.057742 1.546224 2.888565 4.506786 0.000000 3.896170 3.005019 2.769961 1.545058 2.615633 2.589961 3.254455 3.152709 2.527396 4.647075 0.000000 2.388030 4.962597 4.877421 2.565983 2.898680 1.517200 4.405501 2.480532 3.878031 5.164882 3.163234 0.000000 5.668694 2.970582 6.189015 4.518833 3.048330 5.372731 2.557077 2.564529 5.439166 1.552592 4.920025 5.038726 0.000000 2.497460 5.687023 3.722517 2.620506 3.957934 1.545876 5.268403 4.396369 3.097523 6.482087 3.032034 2.506927 6.811707 0.000000 3.242823 4.377067 5.366308 2.903888 2.552556 2.532467 3.872646 1.465018 4.368896 4.335388 3.371251 1.363115 3.900952 3.748562 0.000000 4.802427 3.274739 5.931358 3.823587 2.536293 4.350078 2.848295 1.371782 5.058695 2.532097 4.197498 3.721022 1.518887 5.756737 2.471083 0.000000 2.491728 4.738968 2.431591 2.615972 3.127917 2.987193 3.746461 4.496417 1.528820 4.822668 3.936222 4.341973 5.907807 3.637262 4.903390 5.602277 0.000000 1.469355 5.737984 3.543299 3.010329 3.619807 2.491011 4.694642 4.624744 2.529065 5.634007 4.390782 3.746097 6.464247 2.982933 4.591818 5.852116 1.551851 0.000000 6.593901 4.467784 7.579565 5.871524 4.327704 6.529978 3.920606 3.713013 6.747442 2.562923 6.407936 6.051736 1.550996 8.029862 4.850191 2.528584 6.982557 7.423178 0.000000 2.436489 3.452208 3.869824 2.158118 1.109700 2.656915 2.148828 2.115978 2.713551 2.733890 3.518782 3.108326 3.446366 4.130409 2.925281 3.033581 2.692424 3.027765 4.436133 0.000000 4.478345 2.038863 3.208340 2.914136 2.197320 4.304760 1.104771 3.492774 2.763437 2.192149 3.617686 5.027425 3.516478 5.446381 4.723061 3.921632 3.247674 4.473580 4.741572 2.478974 0.000000 4.837691 3.427865 5.476367 4.229256 2.726202 5.058225 2.182493 3.149441 4.617763 1.108910 5.185069 5.197326 2.186178 6.540611 4.463020 2.935002 4.577280 5.259801 2.686596 2.465844 2.561532 0.000000 6.128260 2.716645 5.647066 4.822729 3.485645 6.024711 2.177167 3.941276 5.131336 1.104949 5.347469 6.221940 2.189933 7.390088 5.401555 3.467754 5.454487 6.444982 2.913525 3.703497 2.473075 1.787082 0.000000 4.176602 3.995461 2.740230 2.194752 3.571829 2.821422 4.264546 4.132194 2.778263 5.704748 1.102465 3.562027 6.019832 2.655678 4.088001 5.244089 4.183983 4.511293 7.499139 4.339220 4.470441 6.192002 6.381912 0.000000 4.693264 2.328313 2.652086 2.177246 2.888563 3.545301 2.960039 3.586976 2.745497 4.399420 1.099745 4.154291 4.795572 4.032469 4.149354 4.389175 4.226497 5.005982 6.337891 3.861201 3.208162 5.091696 4.900212 1.772141 0.000000 4.259297 3.227287 3.867787 2.197762 2.855276 2.862435 3.588242 2.812086 3.499459 4.755569 1.103917 2.866385 4.669185 3.385669 2.825537 3.735786 4.789145 5.047690 6.111860 3.831369 4.219585 5.350891 5.522926 1.791425 1.798849 0.000000 2.933770 6.013303 5.688483 3.536195 3.993325 2.233427 5.502045 3.476088 4.742661 6.225774 3.977496 1.096929 6.004118 2.649842 2.140197 4.607842 5.124849 4.275379 6.921089 4.127763 6.110749 6.217292 7.293888 4.156995 5.031205 3.601129 0.000000 6.468181 2.772036 6.454065 4.959383 3.665585 5.971008 2.925809 3.200157 5.884014 2.174101 5.038081 5.641536 1.113296 7.306735 4.490014 2.150600 6.560203 7.232728 2.152454 4.279573 3.862896 3.074909 2.406450 6.129065 4.737471 4.722155 6.597267 0.000000 2.919843 5.784386 3.072123 2.804074 4.289648 2.222746 5.401696 5.034504 2.717891 6.737102 3.184987 3.483776 7.273894 1.104059 4.630997 6.387730 3.263797 2.849886 8.553497 4.439150 5.365934 6.806403 7.544753 2.616586 4.000346 3.831062 3.741952 7.730548 0.000000 3.444011 5.748549 4.141746 2.995992 4.348337 2.192888 5.590785 4.563273 3.713158 6.833048 2.845745 2.681349 6.988999 1.102836 3.806713 5.854663 4.541520 4.052318 8.268749 4.750889 5.886191 7.041520 7.726602 2.288023 3.877633 2.972937 2.685711 7.349696 1.779509 0.000000 2.612352 6.667554 4.666157 3.553839 4.715083 2.170857 6.122564 5.021037 3.968861 7.219504 4.100871 2.812125 7.503782 1.104874 4.167340 6.370364 4.171682 3.130021 8.601720 4.698768 6.307354 7.150972 8.177675 3.739460 5.120800 4.343195 2.581745 8.088955 1.796048 1.785924 0.000000 5.454091 4.221008 6.895413 4.670973 3.528560 4.964275 3.940645 2.129807 6.012830 3.528434 4.912290 4.030695 2.238415 6.296755 2.671071 1.101259 6.556739 6.642448 2.747768 3.974889 5.020689 3.866721 4.384457 5.898801 5.189848 4.251846 4.727190 2.664420 7.048351 6.289477 6.816030 0.000000 4.170165 5.122831 6.436859 3.981548 3.544501 3.527116 4.724865 2.199744 5.463814 4.956099 4.268688 2.134845 4.203808 4.589221 1.098341 2.689121 5.979328 5.580406 4.925488 3.887725 5.659284 5.091406 6.001176 4.948275 5.017514 3.530647 2.468110 4.733457 5.553393 4.512724 4.876643 2.417657 0.000000 2.813667 4.478054 3.107726 2.953074 2.867006 3.477081 3.260823 4.243707 2.168612 4.069641 4.358927 4.597444 5.267433 4.449247 4.888332 5.163395 1.106787 2.176044 6.205030 2.201523 2.721535 3.672326 4.659723 4.838200 4.533325 5.109408 5.474846 5.996373 4.245327 5.320571 4.963786 6.155631 5.923457 0.000000 3.445825 5.425497 2.534565 3.535905 4.141396 3.940169 4.537006 5.561746 2.153622 5.625533 4.669702 5.365583 6.828997 4.299632 5.986163 6.634863 1.103992 2.204958 7.898899 3.741204 3.835518 5.382230 6.114633 4.759501 4.834761 5.624685 6.089690 7.429908 3.679392 5.198826 4.790534 7.616743 7.067068 1.791090 0.000000 2.049213 6.482025 4.487739 3.969038 4.279489 3.395697 5.286857 5.210338 3.484667 5.999858 5.419449 4.435706 6.868573 3.948822 5.195282 6.333531 2.204911 1.102494 7.640371 3.459632 5.027351 5.433989 6.789298 5.600909 6.004044 6.025117 4.890532 7.736391 3.872957 5.034860 3.887280 7.094353 6.107416 2.447123 2.645000 0.000000 2.135055 6.394099 3.629345 3.474978 4.426597 2.790395 5.516138 5.389515 2.886879 6.591183 4.613492 4.121179 7.386841 2.658970 5.176392 6.688327 2.195425 1.108576 8.421711 4.003866 5.265650 6.300952 7.387082 4.463271 5.287203 5.314916 4.458833 8.088930 2.282296 3.737948 2.662012 7.439421 6.141721 3.089048 2.477108 1.794350 0.000000 7.364477 4.758280 7.987991 6.541763 4.992167 7.348196 4.280641 4.616408 7.248570 2.787572 7.065261 7.010108 2.197709 8.845134 5.853795 3.489479 7.447042 8.046873 1.105611 5.075836 4.938933 2.927026 2.708068 8.163980 6.850825 6.864383 7.925071 2.499435 9.277795 9.113719 9.463630 3.796834 5.997449 6.591321 8.272861 8.228256 9.068429 0.000000 6.177244 5.020939 7.668280 5.888503 4.327317 6.344103 4.176472 3.751270 6.712070 2.848241 6.655371 5.863311 2.200428 7.880286 4.751201 2.796096 6.722568 7.010284 1.105560 4.169135 4.914017 2.528301 3.365550 7.712351 6.717777 6.413542 6.681557 3.086121 8.430256 8.234009 8.336407 3.011951 4.835295 5.892180 7.651638 7.087679 8.049085 1.790685 0.000000 7.223698 5.098456 8.353564 6.492475 5.021707 7.048125 4.748559 4.120651 7.523510 3.530548 6.878373 6.358855 2.207835 8.507748 5.058587 2.795424 7.850353 8.187336 1.105709 5.226701 5.663123 3.744574 3.883398 7.957079 6.856628 6.416763 7.128996 2.492299 9.124811 8.640173 9.049780 2.574600 4.898535 7.140825 8.811142 8.437103 9.148156 1.788694 1.789341 0.000000 5.451354 0.992271 4.487097 3.275838 2.638885 4.580591 2.020449 2.735993 4.171814 2.751943 2.901261 4.616693 2.706008 5.633728 3.874210 2.733758 5.267153 6.059695 4.234533 3.660997 2.861843 3.736413 3.166791 3.937966 2.409968 2.771747 5.613044 2.377850 5.894597 5.556193 6.588096 3.532564 4.477962 5.058109 6.058903 6.830722 6.694640 4.677261 4.860222 4.676610 0.000000 C16H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,14,11,15,17,12,18,16,10,13,8,7,9,5,6,4,2,3,1/CRV:4.3,6.3,8.3,11.3,13.3,18.1/rA:41OOO1CCCCC3C3CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s5;s3s4;s7;s4;s6;s10;s6;s8s12;s8s13;s9;s1s17;s13;s5;s7;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s16;s15;s17;s17;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6394512 0.3077218 0.2722930 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= 11711 LenP2D= 38589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.037733263692 -847.082387830245 -0.044654566553 -847.306513429724 -0.224125599480 -844.235598263920 3.070915165804 -847.001506111861 -2.765907847941 -847.397942447085 -0.396436335223 -847.421544194362 -0.023601747277 -847.422721405440 -0.001177211078 -847.423575925594 -0.000854520154 -847.423589791735 -0.000013866141 -847.423592230013 -0.000002438279 -847.423511109449 0.000081120565 -847.423511832230 -0.000000722781 -847.423511480956 0.000000351273 -847.423511981113 -0.000000500157 -847.423511993449 -0.000000012336 -847.423511994684 -0.000000001234 -847.423511994852 -0.000000000168 -847.423511994873 -0.000000000021 -847.423511995 19 8.431665679036e+02 -5.153255704057e+03 1.873638870246e+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=384502033. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.76D+02 1.50D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.65D+02 2.91D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 4.30D-01 4.62D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.40D-04 6.87D-04. 68 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 9.44D-09 7.24D-06. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 6.94D-13 5.88D-08. 1 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 9.75D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 564 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.629 0.463 162.034 -0.261 -5.395 144.183 420.001 5.249 291.071 6.533 7.368 257.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4244.600S 2017-09-19T19:00:38.000+02:00 -18.76698 -18.75528 -18.75289 -9.98627 -9.97167 -9.95369 -9.95246 -9.92723 -9.91987 -9.91756 -9.91698 -9.91164 -9.91097 -9.90998 -9.90638 -9.89718 -9.89363 -9.89251 -9.87092 -0.95187 -0.93474 -0.92309 -0.78646 -0.74978 -0.72430 -0.70937 -0.69220 -0.66742 -0.65113 -0.62075 -0.60708 -0.56817 -0.56193 -0.55293 -0.53528 -0.49879 -0.47035 -0.46270 -0.44710 -0.43911 -0.42965 -0.42304 -0.41653 -0.41420 -0.39569 -0.38925 -0.38685 -0.38234 -0.37228 -0.36429 -0.35345 -0.35117 -0.34810 -0.34299 -0.33659 -0.32962 -0.32421 -0.32136 -0.31651 -0.30971 -0.30424 -0.30167 -0.28948 -0.28638 -0.27026 -0.26845 -0.25386 -0.21582 -0.20919 -0.20181 -0.19644 -0.07645 -0.06116 0.01329 0.04261 0.06780 0.07350 0.08455 0.08464 0.09513 0.10368 0.10590 0.11111 0.11573 0.12209 0.12379 0.12698 0.12822 0.13644 0.14092 0.14655 0.14687 0.15604 0.15893 0.16232 0.16522 0.17209 0.17485 0.17697 0.18299 0.18505 0.19471 0.20082 0.20286 0.20824 0.20848 0.21918 0.22578 0.22890 0.23936 0.25359 0.25562 0.26690 0.26859 0.27317 0.28245 0.29451 0.30058 0.30508 0.31104 0.31288 0.31928 0.33523 0.33689 0.34395 0.34672 0.36035 0.36625 0.36781 0.37448 0.38285 0.38961 0.39077 0.39480 0.40157 0.41741 0.42237 0.43256 0.43687 0.44870 0.45513 0.46589 0.48013 0.48457 0.48804 0.49203 0.50478 0.52218 0.52424 0.52842 0.54005 0.55678 0.56929 0.57475 0.59276 0.60495 0.63604 0.64236 0.65179 0.65428 0.68187 0.70467 0.71114 0.74597 0.75176 0.81253 0.82134 0.84501 0.85211 0.86393 0.88087 0.88957 0.89937 0.92835 0.93633 0.94569 0.94831 0.95943 0.96402 0.99144 0.99556 1.01917 1.02690 1.04437 1.05279 1.05725 1.08104 1.09744 1.10330 1.10917 1.11500 1.12342 1.13044 1.13552 1.15006 1.16133 1.17003 1.19149 1.20998 1.21991 1.23214 1.26075 1.26313 1.29362 1.30246 1.33602 1.35578 1.37463 1.44851 1.45333 1.49958 1.55343 1.71184 1.76943 1.79426 22.35693 22.48876 22.52881 22.54718 22.57257 22.58442 22.60595 22.63410 22.64839 22.65529 22.66874 22.69079 22.72486 22.73625 22.74279 22.77435 41.53624 41.55827 41.57152 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.256306 -0.439906 -0.177135 0.197157 -0.277015 0.258391 -0.158958 0.510664 0.091862 -0.467351 -0.839990 -0.231212 -0.110819 -0.817073 -0.416724 -0.498258 -0.522795 -0.330861 -0.719211 0.259613 0.240769 0.194219 0.235179 0.234376 0.286575 0.217770 0.219490 0.231818 0.236257 0.247058 0.236502 0.224938 0.227459 0.232841 0.244659 0.229406 0.206617 0.221369 0.220019 0.214446 0.344155 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.256306 -0.095751 -0.177135 0.197157 -0.017402 0.258391 0.081811 0.510664 0.091862 -0.037953 -0.101268 -0.011721 0.121000 -0.097255 -0.189265 -0.273319 -0.045295 0.105162 -0.063376 0.00000 -4.56127813e-01 1.15337419e+00 7.26394420e-01 2.29628927e+02 4.62700707e-01 1.62034102e+02 -2.60760331e-01 -5.39498668e+00 1.44182878e+02 -18.9053 -0.0004 0.0006 0.0008 3.0742 7.2847 41.1157 68.5013 95.8235 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 40.9621 68.4752 95.8108 117.2096 135.5220 155.3579 186.4678 208.3353 218.5490 224.4075 233.6590 244.3112 258.7036 294.8440 300.1771 313.3455 322.8350 349.4005 360.9119 378.6884 391.2195 413.2361 438.7497 452.7870 465.4246 487.7628 521.1136 537.8980 556.0984 572.4754 595.7349 650.5633 670.5988 710.8950 728.7444 776.3671 789.0654 813.1608 829.0496 843.4873 850.9205 869.6116 883.4077 900.2349 906.5863 926.0882 955.7850 973.0702 976.7917 1002.7454 1011.6697 1024.0387 1044.5358 1062.6627 1069.6322 1079.1561 1091.9179 1106.5101 1132.7400 1138.0756 1145.9882 1173.1297 1180.9009 1188.4065 1199.9137 1207.3648 1238.0185 1244.3785 1256.3180 1267.0878 1286.2634 1290.5174 1296.9610 1311.6660 1322.1215 1338.4020 1351.2650 1365.4219 1377.8435 1379.0516 1389.4173 1393.5970 1398.9122 1441.4277 1454.8870 1463.6211 1464.3956 1473.8910 1476.9083 1480.0669 1484.3323 1492.9166 1613.8845 1621.8352 1648.5002 2927.2425 2971.7507 2974.8871 2977.2955 2984.0743 2991.0722 2996.3967 3003.9491 3036.9520 3056.6837 3073.1153 3073.2317 3076.9439 3079.1820 3080.1939 3086.5168 3090.7937 3097.0875 3101.8165 3122.1931 3134.1751 3537.3057 3.9811 6.3652 5.2194 3.2272 3.3127 2.9606 1.6750 1.9402 2.4751 1.4628 1.5341 2.0449 2.9064 2.5614 2.2139 2.7512 3.6087 2.0936 2.5150 2.4137 1.4111 5.7461 3.7738 3.7166 2.9546 3.2522 2.6283 3.0088 4.3569 3.8847 4.0767 4.3218 3.6766 2.5446 3.7779 2.1989 3.5296 2.6255 2.5646 2.4082 2.0897 1.3800 2.5846 2.3829 2.0705 1.7213 1.8228 2.6479 1.3313 1.7267 4.2583 2.2382 1.7474 2.2389 2.4281 1.9322 2.1820 1.9393 1.9035 2.1302 1.7259 1.6495 2.7732 1.5834 1.4996 1.5662 1.8076 1.4179 1.8744 1.6592 1.3212 1.4307 1.3597 1.3825 1.5697 1.6185 1.2971 1.3769 1.3069 1.2503 1.3216 1.4069 1.5158 1.0906 1.0900 1.0610 1.0561 1.0459 1.0559 1.0547 1.0602 1.0587 9.8664 7.8458 7.7766 1.0811 1.0785 1.0354 1.0654 1.0635 1.0375 1.0612 1.0369 1.0875 1.0994 1.0991 1.0961 1.1004 1.1018 1.0903 1.1005 1.0993 1.0984 1.0855 1.0980 1.0979 1.0656 0.0039 0.0176 0.0282 0.0261 0.0358 0.0421 0.0343 0.0496 0.0697 0.0434 0.0493 0.0719 0.1146 0.1312 0.1175 0.1592 0.2216 0.1506 0.1930 0.2039 0.1273 0.5781 0.4280 0.4489 0.3771 0.4559 0.4205 0.5129 0.7938 0.7501 0.8524 1.0777 0.9741 0.7577 1.1821 0.7809 1.2948 1.0228 1.0386 1.0095 0.8915 0.6149 1.1884 1.1378 1.0026 0.8698 0.9811 1.4772 0.7484 1.0229 2.5678 1.3829 1.1233 1.4896 1.6367 1.3258 1.5328 1.3989 1.4390 1.6256 1.3355 1.3375 2.2785 1.3175 1.2721 1.3451 1.6323 1.2936 1.7430 1.5695 1.2879 1.4039 1.3475 1.4014 1.6166 1.7082 1.3954 1.5125 1.4618 1.4009 1.5032 1.6098 1.7477 1.3350 1.3594 1.3392 1.3344 1.3386 1.3571 1.3613 1.3763 1.3903 15.1410 12.1591 12.4514 5.4578 5.6116 5.3986 5.5644 5.5797 5.4687 5.6136 5.5130 5.9097 6.0523 6.1155 6.0997 6.1380 6.1550 6.0947 6.1768 6.1876 6.2073 6.1533 6.3063 6.3543 7.8556 0.4566 1.9124 1.2473 1.6203 4.3686 2.4647 1.7293 5.5712 1.5106 1.8421 0.5719 0.2298 3.3264 1.3743 1.9770 0.5300 5.4972 52.1221 2.1032 2.9961 58.2025 3.9323 2.1295 8.8132 9.1319 8.1089 0.7220 5.5483 5.2901 10.3739 1.5475 3.8643 9.1644 0.4070 2.6796 22.8799 4.7487 3.7187 6.1929 7.8369 1.8120 27.8279 22.5902 11.5418 15.3543 0.9567 10.1902 28.6377 0.9966 2.3063 49.1197 15.1789 7.1643 33.6211 7.2835 29.5862 38.0194 21.7594 3.7769 4.8619 1.4066 42.1352 5.2817 8.7557 7.6985 53.2230 14.5886 0.8711 19.9831 8.1901 6.0129 18.1894 1.4755 6.6886 7.5720 6.5779 14.4891 7.1320 18.9228 21.8849 5.2926 29.1721 18.7869 18.9754 8.4574 5.7882 10.8435 13.2864 8.1017 0.5797 11.6820 1.3944 128.5742 13.4408 17.4869 17.5516 1.2532 46.2058 53.5428 38.3038 22.6073 15.9941 20.4768 31.5457 28.5020 10.6859 44.1925 45.5149 15.9153 30.9337 17.3376 38.3951 8.4172 5.1097 2.2740 31.7932 2.6784 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 -0.04 0.01 0.07 -0.14 0.17 -0.03 0.02 -0.09 -0.02 0.02 0.01 0.00 0.03 0.06 0.01 0.01 0.02 0.01 0.01 0.15 0.00 0.02 0.03 -0.01 0.00 -0.05 -0.02 0.07 0.07 -0.08 0.06 0.01 0.00 0.02 0.08 0.00 0.00 -0.09 -0.02 0.02 -0.04 0.00 0.02 0.08 0.00 0.01 -0.04 0.04 -0.04 -0.06 0.09 -0.06 -0.06 -0.13 0.00 -0.25 0.04 0.07 0.05 0.00 0.06 0.25 -0.08 0.18 0.05 -0.01 0.06 0.13 -0.09 0.10 -0.03 -0.05 0.04 0.01 -0.12 0.05 0.05 0.00 0.02 0.12 0.12 -0.08 -0.12 -0.03 0.01 -0.10 -0.06 0.06 -0.03 0.01 -0.01 -0.04 0.01 0.00 -0.07 0.01 0.03 0.10 0.06 -0.02 -0.02 0.03 -0.06 -0.09 0.15 -0.09 -0.06 0.07 -0.07 -0.12 -0.13 -0.01 -0.28 -0.26 0.07 -0.22 -0.10 -0.05 -0.36 0.07 -0.20 0.08 -0.13 -0.05 0.01 -0.02 -0.11 0.11 0.36 0.20 -0.15 -0.02 -0.02 -0.04 0.00 0.00 -0.01 -0.01 -0.03 0.00 -0.01 0.00 0.08 0.01 -0.01 -0.05 0.06 0.02 -0.09 0.00 0.06 0.08 -0.05 0.02 -0.04 0.01 -0.02 -0.06 0.00 0.04 0.05 0.03 -0.06 0.10 0.01 -0.02 -0.08 0.01 0.01 -0.03 -0.13 -0.08 -0.05 -0.20 -0.07 0.07 0.04 0.11 0.06 0.03 0.05 -0.02 -0.01 0.03 0.14 0.02 0.11 0.07 -0.01 0.06 0.14 -0.05 0.06 -0.06 -0.01 0.00 -0.05 -0.09 0.00 -0.02 0.03 -0.04 -0.09 -0.03 0.00 0.08 0.02 -0.06 0.16 0.11 -0.08 0.08 0.00 -0.05 0.12 0.01 0.00 -0.06 0.02 -0.02 -0.13 -0.19 -0.13 -0.15 -0.12 -0.06 -0.02 -0.34 -0.10 0.08 -0.15 -0.06 0.21 0.04 0.13 0.13 0.08 0.16 0.02 0.03 0.09 0.04 -0.03 -0.15 0.05 0.11 0.01 -0.04 -0.11 0.13 -0.08 0.30 0.12 0.06 -0.03 -0.06 0.04 -0.03 -0.04 0.03 0.01 -0.04 -0.03 -0.08 0.00 -0.05 -0.01 0.00 0.09 0.06 0.01 0.07 -0.08 -0.01 -0.04 -0.04 -0.11 0.05 0.01 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