Gaussian 09 GINC-KIMIK2024 CBGUSER 000221416 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:15,19,9,18,7,6,11,14,10,17,8,5,13,12,16,4,3,2,1/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCC3CC3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7;s8;s8;s2s10;s3s12;s11s13;s9;s1s4;s2s3;s16;s18;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31205.inp" -scrdir="/scratch/" chk=000221416.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 000221416 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 15 15 15 16 17 17 18 18 18 19 19 19 5 16 12 17 13 17 16 6 8 20 7 21 22 9 23 24 10 11 15 25 26 12 27 14 28 13 14 29 30 31 32 18 33 34 19 35 36 37 38 39 1.4721 1.379 1.39 1.4654 1.389 1.4658 1.2074 1.5314 1.512 1.1168 1.5325 1.1103 1.1082 1.5348 1.1074 1.1084 1.4193 1.395 1.5268 1.1077 1.1079 1.3747 1.0882 1.4145 1.0907 1.4275 1.3765 1.086 1.0961 1.0958 1.0961 1.505 1.0978 1.0978 1.5222 1.1123 1.113 1.1005 1.0965 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 13 1 1 1 6 6 8 5 5 5 7 7 21 6 6 6 9 9 23 5 5 10 7 7 7 15 15 25 8 8 12 8 8 14 2 2 10 3 3 12 11 11 13 9 9 9 30 30 31 1 1 4 2 2 2 3 3 33 16 16 16 19 19 35 18 18 18 37 37 38 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 17 6 8 20 8 20 20 7 21 22 21 22 22 9 23 24 23 24 24 10 11 11 15 25 26 25 26 26 12 27 27 14 28 28 10 13 13 12 14 14 13 29 29 30 31 32 31 32 32 4 18 18 3 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 118.5193 106.0217 106.0241 104.8298 106.6146 108.1988 112.3052 112.5597 111.8195 111.7781 109.0299 109.5432 110.0665 110.4306 105.8086 111.3952 110.2324 109.5886 109.8244 109.9112 105.734 118.87 119.4252 121.7012 111.5809 109.9514 109.8854 109.7098 109.7032 105.8491 116.0436 120.9157 123.0363 121.9578 120.0246 118.0171 127.946 109.8787 122.1752 109.9291 128.0438 122.027 116.0942 121.5684 122.3369 111.642 111.1828 111.6672 107.399 107.321 107.3937 121.8064 108.1312 130.0613 108.146 107.8926 107.8816 107.8625 107.8577 116.9221 110.7986 110.3924 108.1934 110.9512 110.7196 105.6306 111.3785 111.1278 111.7897 107.6302 107.1085 107.5857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 5 5 17 17 12 12 12 17 17 13 13 13 1 1 1 8 8 8 20 20 20 1 1 6 6 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 11 11 5 5 10 10 7 7 7 25 25 25 26 26 26 8 8 27 27 8 8 28 28 2 2 10 10 3 3 12 12 1 1 1 4 4 4 16 16 16 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 5 5 5 16 16 12 12 17 17 17 13 13 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 8 20 4 18 10 13 3 33 34 12 14 2 33 34 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 9 23 24 9 23 24 9 23 24 15 25 26 15 25 26 15 25 26 12 27 12 27 14 28 14 28 30 31 32 30 31 32 30 31 32 2 13 2 13 13 29 13 29 3 14 3 14 11 29 11 29 19 35 36 19 35 36 37 38 39 37 38 39 37 38 39 132.1122 -108.6307 11.7936 -2.6178 177.0319 -179.9673 -0.0666 0.17 -116.2535 116.5821 0.1705 -179.75 -0.2098 116.2333 -116.6374 -80.9056 41.0082 156.3631 163.7331 -74.3531 41.0018 36.4712 158.3851 -86.2601 -35.9208 144.7541 78.354 -100.9711 -153.9901 26.6848 178.749 -59.0698 56.9012 57.4331 179.6143 -64.4147 -59.0267 63.1545 179.1255 179.7191 57.7525 -58.3684 57.3027 -64.6639 179.2151 -58.6203 179.4132 63.2922 -179.2261 1.5139 0.0829 -179.1771 178.9779 -1.2697 -0.3274 179.4251 59.9902 179.9093 -60.1614 -177.904 -57.985 61.9444 -62.0273 57.8917 177.8211 -179.9214 0.1889 -0.6787 179.4316 0.2783 -179.9747 -179.4789 0.2681 -0.0676 179.8586 179.84 -0.2339 179.9053 0.1604 -0.0065 -179.7514 139.416 16.0986 -99.0363 -40.973 -164.2904 80.5747 53.1534 173.151 -66.63 176.148 -63.8544 56.3646 -66.8971 53.1005 173.3195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10334 LenP2D= 32661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.89D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00078 0.00102 0.00199 0.00306 0.00342 0.00402 0.00471 0.00535 0.01473 0.01813 0.01954 0.02017 0.02032 0.02064 0.02123 0.02182 0.02214 0.02254 0.03313 0.03497 0.03519 0.03945 0.04579 0.04757 0.04796 0.04823 0.05025 0.05334 0.05491 0.05560 0.05624 0.05650 0.05910 0.07696 0.08279 0.08369 0.08488 0.08641 0.09625 0.09934 0.11540 0.11792 0.12002 0.12203 0.12232 0.13193 0.15527 0.15901 0.15950 0.15969 0.15996 0.16002 0.16006 0.16017 0.16058 0.17610 0.18970 0.21252 0.21896 0.22077 0.22268 0.22454 0.23629 0.24080 0.24232 0.24657 0.24906 0.25086 0.26143 0.27473 0.28981 0.29309 0.29822 0.29918 0.30760 0.31709 0.32054 0.32149 0.32309 0.32433 0.32692 0.32795 0.32829 0.32851 0.32868 0.32951 0.33648 0.33739 0.33914 0.33992 0.34076 0.34117 0.34121 0.34322 0.34470 0.34757 0.35037 0.35272 0.35312 0.35590 0.38665 0.40641 0.41446 0.44701 0.44910 0.46132 0.46986 0.48270 0.49769 0.93326 RFO step: Lambda=-1.88747566D-09. 1 2 0.00072852 0.00000057 0.00000283 0.00000279 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 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 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 2.86864 2.64515 2.68388 2.80876 2.67941 2.81179 2.36690 2.90428 2.87213 2.09007 2.91720 2.09330 2.09486 2.92068 2.09809 2.09268 2.69936 2.67654 2.91730 2.09647 2.09618 2.63239 2.06541 2.68723 2.06884 2.66938 2.63747 2.06471 2.09072 2.08905 2.09079 2.87572 2.09065 2.08066 2.90967 2.08821 2.09510 2.08431 2.08674 2.08627 2.03574 1.83536 1.83416 1.84181 1.90581 1.86307 2.00695 1.92991 1.90982 1.98161 1.91094 1.87721 1.91309 1.91642 1.86041 1.96492 1.91069 1.90660 1.90620 1.91208 1.86042 2.09891 2.08595 2.09832 1.96917 1.90768 1.90506 1.91190 1.91191 1.85459 2.04518 2.12190 2.11601 2.12871 2.07659 2.07769 2.22543 1.92422 2.13316 1.92802 2.23113 2.12384 2.03706 2.12557 2.12051 1.93719 1.94594 1.93709 1.88151 1.87793 1.88142 2.15500 1.92444 2.20369 1.87777 1.90383 1.90317 1.90135 1.90204 1.97334 1.96891 1.89411 1.86596 1.95337 1.92859 1.84680 1.93251 1.92685 1.94006 1.89729 1.87520 1.89035 2.62937 -1.48742 0.57549 -0.08248 3.04818 3.04315 -0.12764 0.20380 -1.85622 2.26428 0.12820 -3.03503 -0.20398 1.85764 -2.26518 -1.13712 1.00711 3.02208 3.04474 -1.09421 0.92075 0.87123 3.01546 -1.25276 -1.14957 1.99141 0.91620 -2.22601 3.10023 -0.04198 -3.13657 -1.01286 1.01829 1.00356 3.12728 -1.12476 -1.03459 1.08912 3.12027 3.13453 1.00281 -1.01879 1.00827 -1.12345 3.13813 -1.02344 3.12803 1.10642 -3.14002 0.01661 0.00220 -3.12436 3.12908 -0.03412 -0.01313 3.10685 1.04342 3.14135 -1.04409 -3.11042 -1.01249 1.08525 -1.08258 1.01535 3.11310 3.11723 0.00802 -0.03934 3.13463 0.01326 -3.13839 -3.10671 0.02482 -0.00049 -3.12199 3.11373 -0.00777 -3.12075 0.03087 -0.00298 -3.13455 2.85519 0.68029 -1.30451 -0.29771 -2.47262 1.82577 0.95729 3.05929 -1.12566 3.09943 -1.08176 1.01647 -1.13038 0.97162 3.06985 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00017 -0.00012 -0.00016 -0.00012 -0.00017 -0.00012 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 -0.00011 -0.00014 -0.00014 -0.00014 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00011 0.00009 0.00007 0.00004 -0.00004 -0.00004 0.00000 0.00001 0.00012 0.00012 0.00012 0.00012 0.00013 0.00012 0.00012 0.00013 0.00012 0.00018 -0.00007 0.00021 -0.00005 -0.00007 -0.00005 -0.00007 -0.00006 0.00002 -0.00021 0.00023 0.00001 -0.00021 -0.00022 0.00006 0.00005 -0.00041 -0.00044 -0.00045 -0.00043 -0.00046 -0.00047 -0.00013 -0.00012 -0.00012 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 2.86865 2.64512 2.68383 2.80875 2.67935 2.81182 2.36692 2.90429 2.87212 2.09007 2.91720 2.09330 2.09486 2.92068 2.09809 2.09267 2.69937 2.67654 2.91730 2.09647 2.09618 2.63238 2.06541 2.68723 2.06884 2.66937 2.63747 2.06471 2.09072 2.08905 2.09079 2.87570 2.09061 2.08071 2.90967 2.08820 2.09511 2.08431 2.08674 2.08627 2.03573 1.83554 1.83433 1.84180 1.90582 1.86306 2.00695 1.92991 1.90982 1.98160 1.91094 1.87720 1.91309 1.91643 1.86043 1.96492 1.91069 1.90660 1.90620 1.91208 1.86043 2.09892 2.08594 2.09832 1.96917 1.90768 1.90505 1.91190 1.91191 1.85459 2.04518 2.12189 2.11601 2.12871 2.07660 2.07768 2.22540 1.92425 2.13317 1.92806 2.23109 2.12384 2.03706 2.12557 2.12051 1.93719 1.94594 1.93708 1.88151 1.87793 1.88142 2.15500 1.92448 2.20365 1.87784 1.90385 1.90316 1.90137 1.90203 1.97326 1.96891 1.89414 1.86595 1.95337 1.92857 1.84681 1.93249 1.92685 1.94007 1.89730 1.87520 1.89034 2.62931 -1.48748 0.57543 -0.08248 3.04816 3.04416 -0.12641 0.20180 -1.85828 2.26230 0.12694 -3.03605 -0.20197 1.85971 -2.26320 -1.13713 1.00710 3.02207 3.04472 -1.09424 0.92074 0.87120 3.01543 -1.25278 -1.14973 1.99129 0.91604 -2.22613 3.10006 -0.04210 -3.13670 -1.01299 1.01817 1.00345 3.12716 -1.12487 -1.03473 1.08898 3.12014 3.13454 1.00282 -1.01879 1.00828 -1.12344 3.13814 -1.02343 3.12803 1.10642 -3.13991 0.01670 0.00226 -3.12432 3.12903 -0.03416 -0.01313 3.10686 1.04354 3.14147 -1.04398 -3.11030 -1.01237 1.08537 -1.08245 1.01548 3.11322 3.11741 0.00794 -0.03914 3.13458 0.01319 -3.13844 -3.10678 0.02476 -0.00046 -3.12220 3.11397 -0.00777 -3.12096 0.03065 -0.00292 -3.13450 2.85478 0.67985 -1.30497 -0.29814 -2.47307 1.82530 0.95717 3.05917 -1.12578 3.09934 -1.08184 1.01639 -1.13047 0.97153 3.06977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.005209 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.888144e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 15 15 15 16 17 17 18 18 18 19 19 19 5 16 12 17 13 17 16 6 8 20 7 21 22 9 23 24 10 11 15 25 26 12 27 14 28 13 14 29 30 31 32 18 33 34 19 35 36 37 38 39 1.518 1.3998 1.4202 1.4863 1.4179 1.4879 1.2525 1.5369 1.5199 1.106 1.5437 1.1077 1.1086 1.5456 1.1103 1.1074 1.4284 1.4164 1.5438 1.1094 1.1093 1.393 1.093 1.422 1.0948 1.4126 1.3957 1.0926 1.1064 1.1055 1.1064 1.5218 1.1063 1.101 1.5397 1.105 1.1087 1.103 1.1043 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 13 1 1 1 6 6 8 5 5 5 7 7 21 6 6 6 9 9 23 5 5 10 7 7 7 15 15 25 8 8 12 8 8 14 2 2 10 3 3 12 11 11 13 9 9 9 30 30 31 1 1 4 2 2 2 3 3 33 16 16 16 19 19 35 18 18 18 37 37 38 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 17 6 8 20 8 20 20 7 21 22 21 22 22 9 23 24 23 24 24 10 11 11 15 25 26 25 26 26 12 27 27 14 28 28 10 13 13 12 14 14 13 29 29 30 31 32 31 32 32 4 18 18 3 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 116.6393 105.1581 105.0897 105.5277 109.1951 106.7459 114.9899 110.5759 109.4244 113.5382 109.489 107.5565 109.6118 109.8028 106.5938 112.5815 109.4746 109.2404 109.217 109.5542 106.5941 120.2586 119.5164 120.225 112.8249 109.3019 109.1517 109.5439 109.5445 106.2603 117.1803 121.5757 121.2382 121.966 118.9799 119.0427 127.5077 110.2496 122.2212 110.4672 127.8343 121.6868 116.7148 121.7864 121.4962 110.9929 111.494 110.9869 107.8027 107.5976 107.7975 123.4724 110.2623 126.262 107.5883 109.0814 109.0436 108.9394 108.9791 113.0639 112.8103 108.5246 106.9119 111.9196 110.5002 105.8141 110.7247 110.4002 111.1575 108.7065 107.4413 108.3089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 5 5 17 17 12 12 12 17 17 13 13 13 1 1 1 8 8 8 20 20 20 1 1 6 6 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 11 11 5 5 10 10 7 7 7 25 25 25 26 26 26 8 8 27 27 8 8 28 28 2 2 10 10 3 3 12 12 1 1 1 4 4 4 16 16 16 35 35 35 36 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 5 5 5 16 16 12 12 17 17 17 13 13 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 8 20 4 18 10 13 3 33 34 12 14 2 33 34 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 9 23 24 9 23 24 9 23 24 15 25 26 15 25 26 15 25 26 12 27 12 27 14 28 14 28 30 31 32 30 31 32 30 31 32 2 13 2 13 13 29 13 29 3 14 3 14 11 29 11 29 19 35 36 19 35 36 37 38 39 37 38 39 37 38 150.6518 -85.2229 32.9729 -4.7258 174.6479 174.3597 -7.313 11.6767 -106.3533 129.7334 7.3454 -173.8945 -11.687 106.4347 -129.7854 -65.1522 57.7032 173.1524 174.4507 -62.6939 52.7553 49.9176 172.773 -71.7778 -65.8654 114.0992 52.4946 -127.5408 177.63 -2.4054 -179.7123 -58.0325 58.3438 57.4999 179.1797 -64.444 -59.2777 62.4021 178.7784 179.5954 57.4568 -58.3726 57.7695 -64.3692 179.8015 -58.6386 179.2228 63.3934 -179.9098 0.9517 0.1258 -179.0127 179.283 -1.955 -0.7524 178.0096 59.7834 179.986 -59.8222 -178.2141 -58.0116 62.1803 -62.0272 58.1754 178.3672 178.6042 0.4593 -2.2542 179.6008 0.7598 -179.8165 -178.0015 1.4222 -0.0278 -178.877 178.4038 -0.4454 -178.8058 1.7687 -0.1709 -179.5964 163.5904 38.9775 -74.7432 -17.0575 -141.6704 104.6089 54.8489 175.2844 -64.4958 177.5844 -61.9801 58.2397 -64.7659 55.6696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:15,19,9,18,7,6,11,14,10,17,8,5,13,12,16,4,3,2,1/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCC3CC3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7;s8;s8;s2s10;s3s12;s11s13;s9;s1s4;s2s3;s16;s18;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.088560 0.000000 6.203139 2.373588 0.000000 2.261580 6.642627 7.271312 0.000000 1.472068 5.001512 5.642323 2.731860 0.000000 2.380396 5.589159 6.363616 3.923702 1.531434 0.000000 3.089439 7.092996 7.835196 4.032695 2.536806 1.532515 0.000000 2.392909 3.709444 4.131222 3.646430 1.512011 2.527677 3.867042 0.000000 4.403354 7.925714 8.744670 5.533452 3.899627 2.533854 1.534827 5.048182 0.000000 2.747702 2.484293 3.609774 4.424373 2.524437 3.249831 4.703301 1.419280 5.714519 0.000000 3.622280 4.129576 3.706513 4.292065 2.510907 3.443774 4.637365 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7.002025 8.004607 4.495722 2.576821 1.543715 0.000000 2.476189 3.770399 4.202460 3.362769 1.519868 2.577904 3.949217 0.000000 4.385508 7.735111 8.938072 6.038442 3.951084 2.569858 1.545558 5.145792 0.000000 3.103537 2.523235 3.648479 4.458573 2.557034 3.117026 4.604562 1.428439 5.556821 0.000000 3.521120 4.183524 3.761486 3.496252 2.537169 3.710967 4.954321 1.416365 6.198178 2.466468 0.000000 4.370329 1.420246 2.325178 5.362355 3.811163 4.430713 5.947609 2.408059 6.850086 1.392999 2.777789 0.000000 5.039197 2.324049 1.417883 5.451493 4.319214 5.169367 6.652548 2.799708 7.665330 2.456449 2.398859 1.412575 0.000000 4.732885 3.647662 2.527054 4.659715 3.861388 4.915183 6.267625 2.482100 7.417044 2.888457 1.422019 2.452446 1.395688 0.000000 5.379845 9.237897 10.412040 6.785673 5.150233 3.950272 2.573538 6.485645 1.543769 7.000416 7.470972 8.324988 9.106057 8.761158 0.000000 1.399751 6.238047 6.794938 1.252509 2.483772 3.677839 4.015179 3.213159 5.495650 4.019376 3.816709 5.078963 5.485256 4.980083 6.283840 0.000000 6.579921 1.486330 1.487935 7.358164 6.108531 6.698655 8.227880 4.659811 9.033533 3.673466 4.645373 2.308731 2.307118 3.675710 10.539094 7.141447 0.000000 2.398010 6.888236 7.670371 2.477758 3.812469 4.785011 4.964826 4.455884 6.307345 4.936016 5.147999 5.932046 6.473836 6.160754 6.946934 1.521764 7.818704 0.000000 3.753980 8.192439 8.711836 2.910424 5.023690 6.078662 6.080608 5.670036 7.452070 6.299966 6.103345 7.199838 7.551714 7.079060 7.893091 2.550156 8.983225 1.539730 0.000000 2.120178 5.914827 6.201130 2.394173 1.106016 2.186333 2.765893 2.156698 4.224409 3.461358 2.592862 4.564507 4.785285 4.014100 5.229120 2.556667 6.799423 4.038762 4.980145 0.000000 2.635664 5.024619 6.409341 4.743535 2.173708 1.107728 2.181292 2.857155 2.796478 2.865229 4.185897 4.184604 5.181327 5.220434 4.240167 4.023950 6.364484 4.879636 6.309411 3.094475 0.000000 3.393174 5.458519 6.277940 4.836515 2.149118 1.108552 2.184367 2.751242 2.813814 3.285423 3.646866 4.408857 5.011787 4.730070 4.248827 4.555292 6.574306 5.777618 7.033102 2.571438 1.776887 0.000000 3.405616 7.586975 8.293233 4.326311 2.812146 2.181408 1.110260 4.207464 2.179688 5.131473 4.940951 6.411820 6.909654 6.308743 2.798554 4.142691 8.699128 5.242397 6.156069 2.546291 3.097260 2.532476 0.000000 2.622241 7.272428 8.379863 4.188367 2.809744 2.176248 1.107396 4.259998 2.181922 4.860978 5.331776 6.247913 7.018989 6.666593 2.809547 3.516199 8.531019 4.200474 5.281371 3.049405 2.537933 3.095005 1.777996 0.000000 4.984639 7.704161 8.781514 6.533347 4.229668 2.792416 2.180153 5.236370 1.109404 5.648772 6.166162 6.832368 7.560604 7.300712 2.181713 6.124053 8.937346 7.094256 8.256821 4.444437 3.108544 2.579147 2.536473 3.095476 0.000000 4.491262 7.410578 8.877298 6.444430 4.234883 2.797232 2.178093 5.288845 1.109252 5.417849 6.492337 6.693146 7.673582 7.622562 2.181608 5.721513 8.789280 6.365141 7.626592 4.753965 2.565828 3.143052 3.093458 2.531095 1.774926 0.000000 3.034594 2.831366 4.495186 4.858074 2.792871 2.950880 4.342989 2.206812 5.125868 1.092966 3.465246 2.171209 3.448932 3.981312 6.563361 4.157636 4.211134 4.857748 6.334538 3.856530 2.331331 3.298736 5.075718 4.499105 5.324906 4.793416 0.000000 3.714604 5.277272 4.681277 3.119083 2.720447 3.955870 4.942200 2.169608 6.265014 3.451099 1.094785 3.872135 3.393611 2.175369 7.392279 3.758573 5.680667 5.191940 5.942241 2.307371 4.657503 3.892129 4.690583 5.321050 6.235008 6.728317 4.363709 0.000000 5.622277 4.499340 2.842618 5.176294 4.739516 5.832430 7.108996 3.476552 8.280442 3.981033 2.202892 3.447941 2.176023 1.092596 9.576010 5.696707 4.221118 6.889728 7.644253 4.698292 6.232142 5.581332 7.022946 7.531884 8.112873 8.566855 5.073850 2.529292 0.000000 5.229468 9.484688 10.746613 6.632992 5.315767 4.277280 2.839914 6.724216 2.197961 7.214271 7.771730 8.584592 9.421133 9.095928 1.106363 6.024235 10.819069 6.467091 7.337442 5.429250 4.471012 4.816107 3.159943 2.624466 3.108159 2.547245 6.707807 7.695834 9.939173 0.000000 6.358344 9.844754 11.115589 7.864298 6.086553 4.767668 3.537234 7.340370 2.203614 7.739878 8.352190 9.026700 9.858779 9.589800 1.105477 7.329796 11.172394 7.954436 8.934146 6.226954 4.924115 4.937842 3.815461 3.824810 2.528606 2.529573 7.236495 8.325501 10.418316 1.787175 0.000000 5.659729 9.716717 10.666416 6.717798 5.310176 4.273190 2.840140 6.681625 2.197911 7.389520 7.498446 8.693530 9.327922 8.825199 1.106399 6.408069 10.939883 7.188064 7.992113 5.156978 4.804467 4.465810 2.611540 3.173634 2.548243 3.108038 7.099035 7.264306 9.547061 1.785583 1.787144 0.000000 6.882175 2.123264 2.122846 7.546794 6.626172 7.339773 8.833435 5.210673 9.714021 4.229907 5.193958 2.950430 2.948051 4.228975 11.188632 7.300455 1.106325 7.800176 8.882546 7.321728 6.970534 7.347653 9.324949 9.017849 9.716213 9.436999 4.701811 6.197317 4.708464 11.377728 11.860109 11.611097 0.000000 7.461915 2.118821 2.119397 8.340168 6.885304 7.310561 8.850638 5.457037 9.521477 4.434850 5.444778 3.114688 3.112759 4.438877 11.053209 8.118189 1.101037 8.830063 10.034714 7.585169 6.937179 7.065435 9.340178 9.235912 9.328583 9.240433 4.887988 6.469604 4.900187 11.403523 11.607938 11.475167 1.841369 0.000000 2.498254 7.216018 8.272418 3.257188 3.996244 4.632406 4.596452 4.850154 5.778971 5.212133 5.755008 6.336522 7.057102 6.837259 6.307869 2.146016 8.293756 1.105031 2.205036 4.336910 4.604145 5.706549 5.013298 3.681563 6.672534 5.740683 4.913931 5.848764 7.650699 5.716896 7.264418 6.655520 8.324216 9.251519 0.000000 2.746057 6.260469 7.124427 3.060766 4.115886 5.128896 5.569834 4.416578 6.864876 4.623107 5.120999 5.455245 6.048144 5.931211 7.653655 2.127562 7.143843 1.108679 2.189887 4.532444 5.046728 6.082283 5.967768 4.879123 7.606007 6.790033 4.526154 5.357636 6.690079 7.211138 8.616165 7.986907 7.010788 8.172403 1.765786 0.000000 4.127147 8.118085 8.345674 2.730797 5.205711 6.450047 6.609657 5.638441 8.064040 6.343964 5.823376 7.088348 7.243731 6.679031 8.593922 2.777782 8.744214 2.188440 1.102968 5.055755 6.759203 7.307616 6.586908 5.938880 8.774677 8.299702 6.554623 5.595096 7.115741 8.133627 9.661531 8.618378 8.600658 9.820271 3.117034 2.569785 0.000000 4.567406 8.736232 9.380757 3.986208 5.939931 6.914564 6.893120 6.539085 8.180569 7.010020 7.038804 7.867382 8.293991 7.939351 8.567085 3.500864 9.531486 2.185289 1.104257 5.999616 7.020510 7.914572 7.060514 6.010604 9.047919 8.254423 6.945683 6.957704 8.524072 7.914322 9.567102 8.741402 9.331677 10.588463 2.566627 2.507372 1.793647 0.000000 4.023330 8.919956 9.406145 3.045611 5.188386 6.130210 5.877283 6.057935 7.216985 6.841496 6.473718 7.842444 8.171685 7.575148 7.468784 2.859307 9.754194 2.194692 1.104004 4.974201 6.487478 7.073368 5.814692 5.052981 8.042919 7.507844 6.871920 6.164036 8.110445 6.878788 8.521855 7.460148 9.739914 10.784190 2.554545 3.111884 1.779132 1.790013 0.000000 0.4261192 0.1960872 0.1530370 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= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10284 LenP2D= 32449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.00D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.929497089368 -882.966189813218 -0.036692723850 -883.219616844188 -0.253427030970 -882.220252359748 0.999364484440 -883.223655218099 -1.003402858351 -883.334822130847 -0.111166912748 -883.336249481446 -0.001427350599 -883.336581396796 -0.000331915349 -883.336667021940 -0.000085625144 -883.336677509562 -0.000010487622 -883.336493521273 0.000183988289 -883.336493953110 -0.000000431838 -883.336493897330 0.000000055780 -883.336494127461 -0.000000230130 -883.336494150811 -0.000000023350 -883.336494151978 -0.000000001168 -883.336494152082 -0.000000000104 -883.336494152063 0.000000000019 -883.336494152 18 8.799339291323e+02 -4.913921967607e+03 1.724691883077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.31523580e-02 3.55568128e-01 -6.69832899e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002522494 0.006958728 -0.015414383 -0.000957688 -0.003027741 -0.016170043 -0.014265335 0.006064634 0.008335588 0.009498538 -0.025025925 0.063885616 -0.004627985 0.006192813 0.001907618 0.002252380 0.004407897 0.002856705 0.000085037 0.001388777 -0.003025693 0.008214148 -0.006062673 0.000977487 0.000416176 -0.000081803 -0.000522383 0.006425290 -0.001028090 -0.001391254 -0.000500860 0.002537480 0.010360614 -0.003979273 0.005576588 0.017659985 0.010480867 -0.005938320 -0.014021273 0.002423905 0.001499921 0.007310206 0.005101524 0.003254770 -0.001423753 -0.009796028 0.014864006 -0.053879030 -0.005837576 0.001108360 -0.003059673 -0.004470181 -0.004549494 -0.010203475 0.004405790 -0.011103546 0.001990594 -0.002110222 0.005008801 -0.005371607 -0.001108438 -0.001277653 0.001819875 0.000707198 -0.001002078 0.001978729 -0.000504506 0.001346589 0.001405437 0.000423677 0.000138666 -0.001201362 -0.001032319 0.000349455 0.001059969 -0.000655557 -0.000901542 -0.000713698 0.000024379 -0.001025587 -0.002017804 0.002864262 -0.001156139 0.002153249 -0.002713438 0.001356998 0.003384239 0.001210459 -0.006027680 -0.002611076 0.004786140 0.004439975 -0.002213939 -0.000099272 -0.000022738 0.006691204 -0.006564339 0.001991708 -0.003940981 -0.007042084 0.000648832 -0.003678895 -0.000764071 -0.000403825 0.007162129 0.002678083 0.000272528 0.002148135 -0.001159472 -0.000498189 0.002352797 -0.000369367 -0.003233256 -0.004116079 0.004037664 0.002958751 -0.000463773 0.063885616 0.009654719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.350198626036 -883.350208297028 -0.000009670992 -883.350208340065 -0.000000043038 -883.350208374521 -0.000000034455 -883.350208394468 -0.000000019947 -883.350208395861 -0.000000001393 -883.350208396000 -0.000000000140 -883.350208396018 -0.000000000017 -883.350208396031 -0.000000000014 -883.350208396 9 8.790677637469e+02 -4.880233804734e+03 1.708442686480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813637 -18.812915 -18.797001 -18.755022 -10.021880 -10.020178 -9.972960 -9.972416 -9.960977 -9.919700 -9.917333 -9.916641 -9.911923 -9.910732 -9.898618 -9.890650 -9.889339 -9.886520 -9.880356 -1.030904 -0.997590 -0.947315 -0.922257 -0.793025 -0.739818 -0.711440 -0.703775 -0.691609 -0.672686 -0.632828 -0.610514 -0.585329 -0.570375 -0.559767 -0.535136 -0.517316 -0.498646 -0.474296 -0.467153 -0.461027 -0.446589 -0.442581 -0.422522 -0.413336 -0.403807 -0.397480 -0.395569 -0.386258 -0.370377 -0.368357 -0.359855 -0.357281 -0.355736 -0.339901 -0.336208 -0.325753 -0.324327 -0.317548 -0.314756 -0.311648 -0.309250 -0.302460 -0.292770 -0.288435 -0.282471 -0.277486 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81364 -18.81291 -18.79700 -18.75502 -10.02188 -10.02018 -9.97296 -9.97242 -9.96098 -9.91970 -9.91733 -9.91664 -9.91192 -9.91073 -9.89862 -9.89065 -9.88934 -9.88652 -9.88036 -1.03090 -0.99759 -0.94731 -0.92226 -0.79302 -0.73982 -0.71144 -0.70378 -0.69161 -0.67269 -0.63283 -0.61051 -0.58533 -0.57037 -0.55977 -0.53514 -0.51732 -0.49865 -0.47430 -0.46715 -0.46103 -0.44659 -0.44258 -0.42252 -0.41334 -0.40381 -0.39748 -0.39557 -0.38626 -0.37038 -0.36836 -0.35985 -0.35728 -0.35574 -0.33990 -0.33621 -0.32575 -0.32433 -0.31755 -0.31476 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13244 0.85922 0.95054 0.91844 1.24397 0.97961 1.18039 0.47066 0.16267 0.38713 1.13242 0.85925 0.95398 0.91006 0.95476 1.29574 1.15441 0.17088 0.45186 0.38555 1.13242 0.85925 0.95439 0.90965 1.07108 1.29924 1.03421 0.30778 0.44877 0.24402 1.13253 0.85916 0.97516 0.85912 1.01791 1.29861 1.06113 0.37658 0.44557 0.22556 1.17446 0.81386 0.73970 0.66146 0.90252 0.76947 0.87099 0.05523 0.03557 0.17588 1.17428 0.81415 0.72381 0.64339 0.86927 0.87854 0.91940 0.07161 0.14562 0.19894 1.17430 0.81422 0.72348 0.61926 0.85210 0.89163 0.91272 0.04928 0.12782 0.17918 1.17436 0.81395 0.75164 0.39881 0.89057 0.80507 0.89875 -0.16132 0.16333 -0.32003 1.17431 0.81428 0.72401 0.61071 0.85763 0.88139 0.91110 0.04313 0.15058 0.18951 1.17429 0.81402 0.74390 0.56411 0.90020 0.80912 0.93370 0.12097 0.22875 0.21196 1.17438 0.81406 0.75041 0.57013 0.90272 0.78953 0.91932 0.12347 0.22985 0.17103 1.17438 0.81390 0.77000 0.32865 0.92314 0.83561 0.80535 -0.05093 0.18985 0.01868 1.17439 0.81393 0.77216 0.33269 0.74922 0.85378 0.95751 0.00805 0.16963 0.01044 1.17432 0.81413 0.74648 0.54036 0.91666 0.80492 0.91307 0.06902 0.22336 0.12529 1.17426 0.81436 0.72477 0.68604 0.86816 0.91517 0.91644 0.14175 0.22541 0.23136 1.17469 0.81397 0.81120 0.23777 0.71444 0.82882 0.87842 0.15685 0.02507 0.05875 1.17462 0.81399 0.77716 0.61969 0.77840 1.01517 0.69848 0.05806 0.20819 0.06078 1.17424 0.81423 0.72635 0.64203 0.93212 0.86564 0.88717 0.20276 0.07976 0.16480 1.17424 0.81442 0.72504 0.68188 0.93064 0.85774 0.92037 0.23224 0.13909 0.18829 0.51167 0.24221 0.51310 0.27521 0.51026 0.27603 0.51330 0.29909 0.51220 0.27377 0.51418 0.29043 0.51411 0.28817 0.51074 0.22696 0.51384 0.23445 0.51089 0.23759 0.51085 0.27785 0.51131 0.27214 0.51084 0.27806 0.51427 0.25276 0.51470 0.24450 0.50815 0.25301 0.50597 0.25284 0.50819 0.25339 0.51078 0.27482 0.50981 0.26824 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.285071 -0.268902 -0.260806 -0.251330 -0.199139 -0.439001 -0.344009 0.584864 -0.356651 -0.501021 -0.444898 0.191375 0.158203 -0.327613 -0.697728 0.300008 -0.204533 -0.489096 -0.663940 0.246121 0.211689 0.213705 0.187608 0.214021 0.195380 0.197713 0.262302 0.251706 0.251521 0.211304 0.216556 0.211098 0.232963 0.240797 0.238840 0.241196 0.238426 0.214398 0.221949 0.00000 -1.39365831e-02 2.82040266e-01 -6.41167929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0354 0.7169 -1.6297 1.7807 -103.1397 -113.0118 -113.1815 -0.8637 3.0110 5.8519 6.6380 -3.2341 -3.4038 -0.8637 3.0110 5.8519 -98.1318 -29.9090 15.2055 -11.9336 8.9603 -36.0771 -21.0425 -4.8597 -26.4055 15.5215 -5883.3534 -2783.7136 -703.6790 149.4325 254.9738 238.4803 84.6616 -28.2378 37.5493 -1421.2669 -1100.6593 -621.2475 -51.7523 3.6274 112.6897 0 -883.3502084 3.344E-9 4.288E-6 4.9351552,-2.4044923,-2.5306629,-0.6421672,2.2385998,4.3507306 C01 [X(C15H20O4)] -0.0139366 0.2820403 -0.6411679 @ -0.000000425 -0.000003557 0.000001885 -0.000005315 -0.000002936 0.000006767 0.000008109 -0.000004749 -0.000000359 -0.000005439 -0.000006058 0.000011568 -0.000004341 -0.000004890 0.000002742 0.000002867 0.000005243 -0.000001112 0.000002011 -0.000004905 0.000002781 0.000002736 -0.000000903 -0.000000109 0.000001616 -0.000001949 0.000003262 -0.000002683 0.000004500 -0.000001904 0.000001600 0.000001506 -0.000000834 0.000003688 0.000005521 -0.000004147 -0.000006910 0.000006459 0.000001882 -0.000001955 0.000002587 0.000000343 0.000002399 -0.000004351 0.000002554 0.000001664 0.000008082 -0.000022467 0.000011682 0.000011640 -0.000003823 -0.000002496 0.000001657 0.000003120 -0.000004214 -0.000002197 -0.000005136 0.000000269 -0.000001326 0.000000044 0.000001347 -0.000000170 0.000001979 0.000000851 -0.000003155 0.000003144 -0.000000172 -0.000002274 0.000001449 -0.000000542 -0.000001888 0.000000871 0.000002756 -0.000002655 0.000003077 0.000002285 -0.000002366 0.000002671 0.000002318 0.000001447 0.000000643 -0.000000904 -0.000001482 -0.000000570 0.000000078 0.000000489 -0.000000743 0.000001163 -0.000003686 0.000002098 0.000002360 -0.000003742 0.000004364 0.000001028 -0.000005756 0.000003574 -0.000002010 0.000008110 -0.000002576 0.000001390 0.000007174 0.000000026 -0.000002270 -0.000000498 -0.000002457 -0.000003088 0.000001306 -0.000004049 -0.000004187 0.000000599 -0.000003245 -0.000003986 0.000001011 -0.000004489 -0.000003279 -0.000001840 -0.000002823 244.15809999999988 AuxInfo=1/0/N:15,19,9,18,7,6,11,14,10,17,8,5,13,12,16,4,3,2,1/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCC3CC3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7;s8;s8;s2s10;s3s12;s11s13;s9;s1s4;s2s3;s16;s18;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000221416 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:15,19,9,18,7,6,11,14,10,17,8,5,13,12,16,4,3,2,1/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCC3CC3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7;s8;s8;s2s10;s3s12;s11s13;s9;s1s4;s2s3;s16;s18;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12225.inp" -scrdir="/scratch/" chk=000221416-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 000221416 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000065 0.080571 0.027725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.598848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.3731307764 230 536 230 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 39 39 39 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 0 244.15809999999988 AuxInfo=1/0/N:15,19,9,18,7,6,11,14,10,17,8,5,13,12,16,4,3,2,1/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCC3CC3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7;s8;s8;s2s10;s3s12;s11s13;s9;s1s4;s2s3;s16;s18;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482380 0.000000 6.381081 2.399935 0.000000 2.337090 6.643686 6.763017 0.000000 1.518018 5.074511 5.721637 2.790438 0.000000 2.432175 5.492373 6.494610 4.160190 1.536876 0.000000 2.992475 7.002025 8.004608 4.495722 2.576821 1.543715 0.000000 2.476189 3.770399 4.202461 3.362769 1.519867 2.577904 3.949216 0.000000 4.385508 7.735110 8.938072 6.038442 3.951084 2.569857 1.545557 5.145791 0.000000 3.103538 2.523235 3.648479 4.458574 2.557034 3.117027 4.604562 1.428439 5.556821 0.000000 3.521121 4.183523 3.761486 3.496252 2.537169 3.710968 4.954321 1.416365 6.198178 2.466468 0.000000 4.370330 1.420246 2.325178 5.362355 3.811163 4.430712 5.947609 2.408059 6.850085 1.392998 2.777789 0.000000 5.039198 2.324050 1.417884 5.451492 4.319214 5.169367 6.652548 2.799708 7.665330 2.456449 2.398858 1.412576 0.000000 4.732885 3.647662 2.527054 4.659715 3.861388 4.915183 6.267626 2.482100 7.417044 2.888457 1.422019 2.452446 1.395687 0.000000 5.379845 9.237896 10.412040 6.785673 5.150233 3.950272 2.573538 6.485644 1.543769 7.000415 7.470972 8.324987 9.106056 8.761157 0.000000 1.399750 6.238046 6.794938 1.252510 2.483772 3.677838 4.015179 3.213158 5.495650 4.019376 3.816709 5.078963 5.485255 4.980083 6.283839 0.000000 6.579921 1.486331 1.487935 7.358164 6.108531 6.698655 8.227880 4.659811 9.033532 3.673466 4.645373 2.308731 2.307119 3.675710 10.539094 7.141447 0.000000 2.398009 6.888235 7.670372 2.477759 3.812470 4.785011 4.964826 4.455884 6.307345 4.936016 5.147999 5.932047 6.473836 6.160755 6.946934 1.521764 7.818705 0.000000 3.753979 8.192439 8.711836 2.910424 5.023691 6.078662 6.080608 5.670036 7.452070 6.299966 6.103345 7.199838 7.551714 7.079060 7.893090 2.550156 8.983224 1.539730 0.000000 2.120178 5.914827 6.201131 2.394173 1.106016 2.186333 2.765893 2.156698 4.224408 3.461359 2.592862 4.564507 4.785285 4.014100 5.229120 2.556667 6.799424 4.038763 4.980146 0.000000 2.635664 5.024618 6.409340 4.743535 2.173707 1.107727 2.181292 2.857154 2.796478 2.865229 4.185897 4.184603 5.181326 5.220434 4.240167 4.023949 6.364484 4.879635 6.309411 3.094475 0.000000 3.393175 5.458518 6.277940 4.836516 2.149118 1.108552 2.184368 2.751242 2.813813 3.285423 3.646866 4.408857 5.011787 4.730070 4.248827 4.555292 6.574306 5.777619 7.033102 2.571438 1.776887 0.000000 3.405616 7.586975 8.293234 4.326312 2.812146 2.181407 1.110260 4.207463 2.179687 5.131473 4.940952 6.411820 6.909654 6.308743 2.798553 4.142691 8.699127 5.242398 6.156069 2.546291 3.097259 2.532476 0.000000 2.622241 7.272428 8.379863 4.188367 2.809744 2.176247 1.107395 4.259998 2.181921 4.860978 5.331776 6.247912 7.018989 6.666593 2.809546 3.516199 8.531019 4.200474 5.281371 3.049405 2.537933 3.095005 1.777995 0.000000 4.984639 7.704160 8.781515 6.533347 4.229668 2.792416 2.180153 5.236370 1.109404 5.648772 6.166162 6.832367 7.560604 7.300712 2.181713 6.124053 8.937346 7.094256 8.256821 4.444437 3.108545 2.579147 2.536472 3.095476 0.000000 4.491263 7.410578 8.877299 6.444431 4.234884 2.797232 2.178093 5.288845 1.109253 5.417849 6.492337 6.693145 7.673582 7.622562 2.181608 5.721513 8.789280 6.365142 7.626592 4.753966 2.565829 3.143053 3.093458 2.531095 1.774926 0.000000 3.034595 2.831366 4.495186 4.858074 2.792871 2.950880 4.342989 2.206812 5.125868 1.092967 3.465246 2.171209 3.448932 3.981313 6.563361 4.157635 4.211134 4.857748 6.334538 3.856530 2.331330 3.298737 5.075718 4.499106 5.324907 4.793416 0.000000 3.714604 5.277272 4.681277 3.119083 2.720446 3.955870 4.942201 2.169609 6.265014 3.451098 1.094785 3.872134 3.393610 2.175368 7.392279 3.758573 5.680667 5.191940 5.942241 2.307371 4.657502 3.892129 4.690583 5.321050 6.235008 6.728318 4.363709 0.000000 5.622278 4.499340 2.842619 5.176295 4.739516 5.832431 7.108996 3.476553 8.280441 3.981033 2.202891 3.447941 2.176023 1.092596 9.576010 5.696708 4.221118 6.889729 7.644253 4.698292 6.232141 5.581331 7.022946 7.531884 8.112873 8.566855 5.073850 2.529291 0.000000 5.229468 9.484688 10.746613 6.632993 5.315767 4.277280 2.839914 6.724215 2.197960 7.214271 7.771731 8.584592 9.421132 9.095928 1.106363 6.024235 10.819068 6.467091 7.337443 5.429250 4.471012 4.816107 3.159943 2.624466 3.108158 2.547245 6.707806 7.695834 9.939173 0.000000 6.358344 9.844754 11.115590 7.864298 6.086553 4.767668 3.537234 7.340370 2.203615 7.739878 8.352191 9.026700 9.858779 9.589800 1.105477 7.329796 11.172394 7.954436 8.934146 6.226954 4.924116 4.937843 3.815460 3.824811 2.528606 2.529573 7.236495 8.325502 10.418316 1.787175 0.000000 5.659729 9.716717 10.666417 6.717799 5.310176 4.273191 2.840140 6.681626 2.197911 7.389521 7.498447 8.693530 9.327922 8.825199 1.106399 6.408069 10.939883 7.188064 7.992113 5.156978 4.804468 4.465811 2.611540 3.173633 2.548244 3.108038 7.099036 7.264307 9.547061 1.785583 1.787144 0.000000 6.882176 2.123265 2.122846 7.546794 6.626172 7.339774 8.833436 5.210674 9.714021 4.229907 5.193959 2.950430 2.948052 4.228976 11.188633 7.300455 1.106325 7.800177 8.882547 7.321729 6.970535 7.347653 9.324949 9.017850 9.716213 9.437000 4.701812 6.197318 4.708465 11.377728 11.860109 11.611098 0.000000 7.461915 2.118821 2.119396 8.340167 6.885303 7.310561 8.850638 5.457036 9.521477 4.434849 5.444777 3.114688 3.112759 4.438877 11.053208 8.118188 1.101037 8.830063 10.034713 7.585169 6.937178 7.065434 9.340177 9.235912 9.328583 9.240433 4.887988 6.469603 4.900187 11.403522 11.607938 11.475167 1.841368 0.000000 2.498253 7.216017 8.272419 3.257188 3.996244 4.632406 4.596452 4.850153 5.778971 5.212133 5.755008 6.336522 7.057101 6.837259 6.307869 2.146016 8.293756 1.105030 2.205035 4.336911 4.604145 5.706550 5.013298 3.681564 6.672534 5.740683 4.913931 5.848764 7.650699 5.716897 7.264419 6.655520 8.324217 9.251518 0.000000 2.746057 6.260469 7.124428 3.060766 4.115887 5.128896 5.569834 4.416578 6.864876 4.623108 5.121000 5.455246 6.048145 5.931212 7.653655 2.127563 7.143844 1.108679 2.189887 4.532445 5.046728 6.082284 5.967768 4.879123 7.606007 6.790033 4.526154 5.357636 6.690080 7.211138 8.616165 7.986907 7.010790 8.172403 1.765785 0.000000 4.127146 8.118085 8.345675 2.730797 5.205711 6.450047 6.609657 5.638441 8.064039 6.343965 5.823376 7.088349 7.243731 6.679031 8.593922 2.777783 8.744215 2.188440 1.102968 5.055755 6.759203 7.307616 6.586908 5.938881 8.774677 8.299702 6.554623 5.595096 7.115742 8.133627 9.661531 8.618378 8.600658 9.820270 3.117034 2.569785 0.000000 4.567405 8.736231 9.380757 3.986208 5.939931 6.914564 6.893119 6.539084 8.180568 7.010020 7.038804 7.867382 8.293991 7.939351 8.567085 3.500864 9.531487 2.185288 1.104256 5.999616 7.020510 7.914572 7.060514 6.010604 9.047919 8.254423 6.945683 6.957703 8.524072 7.914322 9.567102 8.741402 9.331677 10.588462 2.566626 2.507372 1.793647 0.000000 4.023329 8.919955 9.406145 3.045611 5.188386 6.130209 5.877283 6.057935 7.216984 6.841496 6.473718 7.842444 8.171685 7.575148 7.468784 2.859307 9.754194 2.194692 1.104004 4.974201 6.487478 7.073368 5.814692 5.052981 8.042919 7.507844 6.871920 6.164035 8.110445 6.878789 8.521855 7.460148 9.739914 10.784189 2.554545 3.111883 1.779132 1.790012 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:15,19,9,18,7,6,11,14,10,17,8,5,13,12,16,4,3,2,1/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCC3CC3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s7;s8;s8;s2s10;s3s12;s11s13;s9;s1s4;s2s3;s16;s18;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4261192 0.1960872 0.1530370 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= 11935 NPrTT= 60490 LenC2= 10284 LenP2D= 32449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.00D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.957363799991 -882.944778889189 0.012584910803 -883.186071271405 -0.241292382217 -882.394478686565 0.791592584840 -883.277370204099 -0.882891517534 -883.346406677078 -0.069036472979 -883.349881597621 -0.003474920543 -883.350052492758 -0.000170895137 -883.350083334136 -0.000030841378 -883.350087291211 -0.000003957075 -883.350174681978 -0.000087390767 -883.350174958101 -0.000000276124 -883.350174993459 -0.000000035358 -883.350175169150 -0.000000175692 -883.350175193804 -0.000000024654 -883.350175195801 -0.000000001996 -883.350175195880 -0.000000000080 -883.350175195912 -0.000000000032 -883.350175196 18 8.790679222640e+02 -4.880234025225e+03 1.708442796989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037457. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.33D+02 1.18D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.41D+02 2.50D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.74D-01 7.68D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.09D-04 1.94D-03. 70 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.29D-08 2.00D-05. 6 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 6.57D-12 1.77D-07. 1 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.25D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.057 -5.779 149.998 -4.842 10.618 153.500 352.186 -10.457 221.837 -5.570 46.832 325.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2917.100S Tue Dec 5 00:54:36 2017 -18.81363 -18.81289 -18.79702 -18.75504 -10.02191 -10.02017 -9.97296 -9.97241 -9.96097 -9.91968 -9.91732 -9.91662 -9.91193 -9.91072 -9.89862 -9.89065 -9.88934 -9.88653 -9.88036 -1.03089 -0.99760 -0.94730 -0.92227 -0.79302 -0.73982 -0.71144 -0.70378 -0.69160 -0.67268 -0.63282 -0.61051 -0.58533 -0.57037 -0.55976 -0.53514 -0.51732 -0.49865 -0.47429 -0.46714 -0.46102 -0.44658 -0.44259 -0.42253 -0.41334 -0.40380 -0.39749 -0.39556 -0.38626 -0.37038 -0.36836 -0.35986 -0.35728 -0.35574 -0.33990 -0.33622 -0.32574 -0.32433 -0.31755 -0.31476 -0.31164 -0.30925 -0.30246 -0.29277 -0.28844 -0.28247 -0.27749 -0.27267 -0.25163 -0.22407 -0.22182 -0.18758 -0.04602 -0.03989 -0.03414 0.02446 0.04946 0.06353 0.06650 0.08738 0.08741 0.09527 0.10013 0.10268 0.10964 0.11493 0.12309 0.12609 0.13443 0.14484 0.15091 0.15737 0.15972 0.16478 0.16848 0.17153 0.17563 0.17722 0.18142 0.18501 0.18729 0.19197 0.19580 0.19907 0.20372 0.20661 0.21038 0.22634 0.23184 0.23752 0.24365 0.24588 0.24885 0.25970 0.26556 0.27391 0.27670 0.27816 0.28040 0.28718 0.29701 0.30585 0.31158 0.31641 0.31970 0.32469 0.33423 0.33508 0.34507 0.36595 0.36771 0.37294 0.37417 0.38433 0.38940 0.39490 0.39925 0.40279 0.41579 0.41679 0.43005 0.43964 0.45004 0.45811 0.47578 0.47684 0.48700 0.50014 0.50937 0.52431 0.52609 0.55067 0.56126 0.58212 0.60124 0.61107 0.62123 0.63909 0.65132 0.65525 0.69647 0.74144 0.74622 0.75481 0.76399 0.79129 0.80812 0.81253 0.82931 0.83898 0.84374 0.86351 0.88239 0.89847 0.90769 0.91658 0.93426 0.94586 0.95395 0.96652 0.98479 0.98952 0.99375 1.02262 1.03812 1.05127 1.06494 1.07629 1.08144 1.08600 1.09541 1.10029 1.11196 1.11900 1.13035 1.14661 1.16311 1.17663 1.19151 1.20984 1.22449 1.24160 1.28704 1.33359 1.35257 1.36772 1.44977 1.49780 1.69358 1.73769 1.75503 1.76742 22.30447 22.39261 22.45343 22.50506 22.54388 22.55992 22.57164 22.59357 22.62376 22.64526 22.65527 22.67626 22.69075 22.70875 22.77748 41.52176 41.52949 41.54202 41.55747 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.284891 -0.268989 -0.260830 -0.251147 -0.199023 -0.439144 -0.344007 0.585116 -0.356624 -0.501081 -0.444874 0.191502 0.158023 -0.327651 -0.697778 0.299491 -0.204292 -0.489050 -0.663909 0.246173 0.211673 0.213739 0.187611 0.214053 0.195377 0.197713 0.262224 0.251658 0.251537 0.211309 0.216565 0.211110 0.232903 0.240748 0.238824 0.241185 0.238418 0.214401 0.221937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.284891 -0.268989 -0.260830 -0.251147 0.047150 -0.013732 0.057657 0.585116 0.036466 -0.238857 -0.193216 0.191502 0.158023 -0.076114 -0.058794 0.299491 0.269359 -0.009041 0.010847 0.00000 6.57192942e-02 -2.93652817e-01 -6.32617495e-01 2.23056922e+02 -5.77907265e+00 1.49997858e+02 -4.84171692e+00 1.06182952e+01 1.53499568e+02 -11.0797 -5.5996 -0.0006 0.0008 0.0008 3.0694 14.7887 26.5393 38.7202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5100 26.4573 38.7146 46.6762 47.9393 53.2808 57.0362 71.8249 112.6611 138.0766 152.7849 171.2476 182.5336 206.9339 227.6827 235.1971 241.3537 274.9379 286.4861 341.8986 386.4212 403.1306 415.8869 479.7039 506.0201 539.1256 561.2841 605.7791 630.0869 650.6850 677.7103 725.0654 725.7966 754.0590 767.0187 786.8675 794.4059 815.3645 833.3772 838.9187 852.9582 877.7748 891.3228 928.1650 933.0469 939.1604 976.5860 1012.8471 1014.4250 1047.4666 1061.5215 1069.2100 1074.9423 1077.2144 1083.1019 1109.8354 1116.2219 1126.1760 1132.6885 1151.9266 1186.3860 1212.7036 1237.6349 1243.9515 1249.2176 1262.4583 1278.3147 1288.0978 1301.3298 1313.4011 1340.6972 1345.2994 1359.9760 1365.0676 1390.7822 1397.2310 1413.8708 1442.6807 1445.2378 1448.7835 1467.2333 1471.6541 1475.6420 1476.7698 1477.6518 1483.2134 1485.4908 1487.4267 1610.7615 1629.5970 1639.4415 2961.2852 2968.0993 2973.1782 2980.4743 2991.3620 2997.9617 3000.0180 3004.6381 3020.1309 3032.3692 3051.2698 3052.2295 3069.9389 3072.5815 3093.0410 3104.1149 3104.5469 3151.3218 3173.1692 3183.2921 4.8019 2.9921 3.6794 3.3477 3.8550 1.5401 3.3968 2.5352 2.9368 3.6846 3.3161 3.1302 1.4602 2.8476 2.0116 2.0346 3.5022 4.0274 5.5164 5.3071 3.0780 4.6376 3.1319 4.0926 4.0970 3.1165 4.2148 6.4270 4.7230 3.9911 9.3143 2.4703 1.4298 1.9586 3.4860 4.7396 1.3824 1.4980 1.7678 7.6516 4.7762 1.5094 2.1213 2.5343 1.5172 1.3879 4.9703 2.3931 2.4683 2.4377 3.1237 1.4975 2.3180 2.3807 1.7296 2.1031 1.7863 1.0678 2.7968 1.7549 1.7269 1.4892 1.2682 1.1806 4.1961 1.3496 1.2479 1.0624 1.2070 1.5052 1.8000 1.6244 1.6429 1.3272 1.2181 1.2104 2.8058 3.9471 1.0849 1.1127 1.0682 1.0407 1.4639 1.3318 1.0462 1.0516 1.4081 1.0828 7.7988 8.3083 9.4928 1.0597 1.0615 1.0362 1.0601 1.0629 1.0373 1.0600 1.0963 1.0944 1.0927 1.1015 1.0957 1.1007 1.0993 1.1005 1.1112 1.1001 1.0899 1.0928 1.0961 0.0006 0.0012 0.0032 0.0043 0.0052 0.0026 0.0065 0.0077 0.0220 0.0414 0.0456 0.0541 0.0287 0.0718 0.0614 0.0663 0.1202 0.1794 0.2668 0.3655 0.2708 0.4441 0.3192 0.5549 0.6181 0.5337 0.7823 1.3896 1.1048 0.9956 2.5205 0.7652 0.4438 0.6562 1.2084 1.7290 0.5140 0.5868 0.7234 3.1728 2.0473 0.6852 0.9929 1.2863 0.7782 0.7212 2.7929 1.4464 1.4965 1.5758 2.0739 1.0087 1.5781 1.6276 1.1954 1.5262 1.3113 0.7979 2.1141 1.3720 1.4321 1.2904 1.1445 1.0764 3.8581 1.2673 1.2015 1.0385 1.2043 1.5298 1.9063 1.7321 1.7903 1.4572 1.3882 1.3922 3.3047 4.8403 1.3351 1.3760 1.3549 1.3279 1.8781 1.7112 1.3459 1.3630 1.8307 1.4114 11.9217 12.9993 15.0327 5.4751 5.5095 5.3967 5.5486 5.6035 5.4928 5.6209 5.8311 5.8813 5.9197 6.0422 6.0144 6.1121 6.1146 6.2031 6.3086 6.2469 6.3771 6.4829 6.5439 0.0667 0.0677 0.4445 0.8578 0.2772 0.0457 4.1912 13.5918 1.2089 1.5125 1.9949 0.1525 0.3569 0.9110 0.3707 1.1985 0.9135 7.3565 10.1610 1.0551 2.8289 7.2053 4.4253 3.4192 6.9863 3.5349 12.1757 3.2172 9.5211 9.4643 0.6858 5.3518 3.9462 19.0121 16.6535 4.3455 15.8607 47.9636 4.0944 39.1079 42.2788 18.7229 5.7066 21.1000 12.5416 13.4067 134.2049 4.2981 71.0317 58.0774 22.9969 7.8610 52.3028 8.8565 0.5100 28.3039 3.3385 1.5362 268.5265 4.9788 20.3662 3.7501 3.8887 2.2916 208.6277 25.2961 6.9795 1.3016 4.0196 18.9729 42.8071 21.6193 4.9197 4.4265 13.4626 19.8578 2.8376 72.5972 23.8863 6.1558 0.5558 11.4070 33.1133 44.3559 13.5135 14.2818 37.2760 18.0694 6.0479 2.4689 133.5049 2.8417 36.8959 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