Gaussian 09 GINC-KIMIK2028 CBGUSER 000226622 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:11,9,10,7,5,6,4,8,12,13,3,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s2s7;s5;s6;s9s10;s2;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16696.inp" -scrdir="/scratch/" chk=000226622.chk nprocshared=4 mem=7500MB #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 000226622 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 34 3 8 12 4 5 6 7 14 15 9 16 17 10 18 19 8 20 21 22 23 11 24 25 11 26 27 28 29 13 30 31 32 33 1.4216 0.9724 1.4784 1.4649 1.455 1.5418 1.552 1.5447 1.5223 1.0933 1.0986 1.5311 1.0964 1.0972 1.5292 1.0972 1.0977 1.5211 1.095 1.0959 1.0951 1.0972 1.5247 1.0955 1.0963 1.5246 1.0961 1.0964 1.0971 1.0958 1.5204 1.0958 1.097 1.0931 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 8 2 2 2 4 4 5 3 3 3 7 7 14 3 3 3 9 9 16 3 3 3 10 10 18 4 4 4 8 8 20 2 2 2 7 7 22 5 5 5 11 11 24 6 6 6 11 11 26 9 9 9 10 10 28 2 2 2 13 13 30 1 1 1 12 12 32 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 34 8 12 12 4 5 6 5 6 6 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 107.6001 107.6094 117.1764 111.8731 99.3002 114.4028 111.0231 111.7006 110.484 109.5815 105.0748 114.3206 110.7739 111.1433 108.5427 106.9109 113.1416 111.2992 109.8288 108.7559 107.0198 106.4949 112.5246 110.1316 110.6933 107.9673 109.0348 106.2582 105.0996 110.8072 110.5409 112.0976 110.3475 107.9648 105.0011 111.7783 112.4558 109.6652 109.398 108.4732 111.901 110.1987 109.2868 109.6259 109.3293 106.3394 111.4872 109.4122 110.01 109.4158 109.7046 106.6901 111.9009 109.293 109.6634 109.3114 109.7079 106.8303 110.6727 110.7954 112.1932 108.3935 108.4695 106.1356 108.7384 106.1821 108.5515 112.8257 111.8251 108.4881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 8 8 8 12 12 12 3 3 3 12 12 12 3 3 3 8 8 8 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 2 2 2 30 30 30 31 31 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 3 3 3 3 3 3 8 8 8 8 8 8 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 32 33 4 5 6 4 5 6 7 22 23 7 22 23 13 30 31 13 30 31 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 8 20 21 8 20 21 8 20 21 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 2 22 23 2 22 23 2 22 23 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 32 33 1 32 33 1 32 33 61.2783 -177.0547 -60.5882 42.3724 -76.6881 158.657 169.4092 50.3487 -74.3062 -31.0934 -149.9249 87.7758 -161.1675 80.001 -42.2983 176.84 56.5713 -61.8529 -58.2313 -178.5 63.0759 -37.2555 -159.3738 79.7722 83.7924 -38.3259 -159.1799 -153.9502 83.9315 -36.9225 -177.9626 59.2219 -58.4582 70.2266 -52.5889 -170.2691 -52.5471 -175.3625 66.9573 -178.8244 60.6646 -56.543 -69.6534 169.8356 52.6281 53.8392 -66.6718 176.1207 19.9011 141.1901 -99.1571 144.0588 -94.6523 25.0005 -98.6394 22.6495 142.3023 53.0612 -69.1897 174.302 177.2767 55.0257 -61.4825 -68.0445 169.7046 53.1963 -55.848 -177.013 66.0893 65.9005 -55.2645 -172.1623 -179.0611 59.7739 -57.1239 5.7746 126.017 -115.1295 -114.6659 5.5765 124.43 124.9622 -114.7954 4.0582 -53.382 67.8404 -175.3614 69.1956 -169.5819 -52.7838 -174.5982 -53.3758 63.4224 54.7775 -66.4342 176.7314 175.9404 54.7286 -62.1057 -67.3361 171.4522 54.6178 179.2667 61.7458 -60.8815 -59.0403 -176.5612 60.8114 55.7844 -61.7365 175.6362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6940 LenP2D= 23733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.36D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00247 0.00410 0.00537 0.00574 0.00635 0.00688 0.01368 0.01690 0.01862 0.02137 0.02744 0.03201 0.03721 0.03860 0.04204 0.04402 0.04496 0.04674 0.04783 0.04893 0.04967 0.05148 0.05246 0.05479 0.05604 0.05717 0.05754 0.05904 0.05979 0.06128 0.06273 0.06710 0.07125 0.07235 0.07540 0.08086 0.08117 0.08175 0.08296 0.08365 0.08412 0.08515 0.09222 0.09604 0.10414 0.10701 0.11719 0.12053 0.12170 0.12420 0.12788 0.13678 0.15493 0.16064 0.16688 0.17837 0.20549 0.20798 0.21374 0.24841 0.26557 0.27103 0.27153 0.28096 0.28759 0.29294 0.29410 0.29606 0.29781 0.30905 0.33358 0.33855 0.33945 0.33962 0.34003 0.34005 0.34021 0.34049 0.34090 0.34092 0.34109 0.34128 0.34157 0.34163 0.34176 0.34214 0.34233 0.34254 0.34488 0.34579 0.34770 0.35704 0.38803 0.44523 0.52796 RFO step: Lambda=-3.22177477D-08. 1 2 0.00074763 0.00000044 0.00000208 0.00000205 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 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 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 2.78348 1.87201 2.84641 2.81584 2.77875 2.93884 2.95962 2.93059 2.93267 2.08406 2.08949 2.92829 2.09418 2.09658 2.92554 2.09805 2.09075 2.94004 2.08487 2.08778 2.09215 2.11112 2.92301 2.09588 2.09363 2.92356 2.09290 2.09535 2.09790 2.09259 2.91924 2.09447 2.11387 2.08305 2.09706 1.89991 1.91543 2.07636 2.00263 1.75116 1.97133 1.92340 1.94890 1.95667 1.90898 1.83008 1.96801 1.89759 1.95889 1.92459 1.88402 1.97732 1.91782 1.89133 1.92054 1.89180 1.86096 1.96581 1.90902 1.89419 1.88766 1.93977 1.86456 1.82556 1.95102 1.93049 1.95808 1.92732 1.87240 1.84123 1.92694 1.94581 1.95076 1.93396 1.86665 1.94503 1.91825 1.91379 1.90454 1.92369 1.85646 1.93903 1.91469 1.91461 1.92414 1.90924 1.86048 1.93614 1.90577 1.92482 1.90283 1.92741 1.86527 1.94440 1.90162 1.97250 1.89123 1.88173 1.86935 1.95314 1.81666 1.95217 1.93478 1.91073 1.89409 1.12093 -3.07189 -1.03037 0.61717 -1.45965 2.68264 2.97317 0.89636 -1.24454 -0.32863 -2.43900 1.77188 -2.72067 1.45214 -0.62016 2.67018 0.58461 -1.49117 -1.29404 2.90357 0.82779 -0.66100 -2.79731 1.39724 1.43211 -0.70420 -2.79283 -2.70189 1.44499 -0.64364 -3.07046 1.05668 -0.97042 1.25452 -0.90153 -2.92863 -0.92154 -3.07759 1.17849 3.12188 1.02227 -1.00593 -1.22674 2.95684 0.92863 0.94479 -1.15482 3.10016 0.48282 2.60559 -1.59233 2.62504 -1.53538 0.54988 -1.55698 0.56579 2.65104 0.94135 -1.17225 3.07610 3.09590 0.98230 -1.05253 -1.15842 3.01117 0.97633 -0.99445 -3.12638 1.11869 1.11740 -1.01452 -3.05264 -3.12428 1.02699 -1.01114 -0.10653 1.98823 -2.21480 -2.22465 -0.12988 1.95027 1.97077 -2.21765 -0.13750 -0.95238 1.14512 -3.09345 1.16920 -3.01648 -0.97187 -3.08142 -0.98392 1.06070 0.97840 -1.12085 3.11796 3.10483 1.00557 -1.03880 -1.13789 3.04604 1.00167 3.09235 1.07271 -1.01630 -1.09910 -3.11874 1.07544 0.91859 -1.10104 3.09313 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00006 -0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00009 0.00001 0.00003 0.00003 -0.00007 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00003 0.00017 0.00005 0.00008 0.00006 0.00007 -0.00016 -0.00009 0.00005 0.00006 0.00000 -0.00003 0.00013 -0.00002 0.00000 -0.00007 0.00003 -0.00001 0.00009 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0.00004 0.00005 0.00010 0.00006 0.00006 0.00007 0.00003 0.00003 -0.00094 -0.00095 -0.00096 -0.00092 -0.00094 -0.00094 -0.00094 -0.00095 -0.00096 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00012 -0.00012 -0.00012 0.00007 0.00007 0.00006 0.00010 0.00010 0.00008 0.00010 0.00010 0.00008 0.00084 0.00079 0.00081 0.00086 0.00081 0.00083 0.00086 0.00081 0.00083 -0.00006 0.00000 -0.00012 -0.00002 0.00002 -0.00003 -0.00007 -0.00002 0.00001 0.00005 -0.00004 0.00005 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00013 -0.00002 -0.00006 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00006 0.00009 -0.00006 0.00006 -0.00012 0.00001 0.00002 -0.00019 0.00001 0.00017 0.00003 0.00003 -0.00004 -0.00001 -0.00011 0.00010 0.00007 -0.00001 -0.00004 -0.00002 0.00003 -0.00007 0.00008 0.00000 -0.00001 -0.00004 0.00000 -0.00013 0.00009 0.00009 -0.00001 -0.00002 -0.00002 0.00007 0.00003 0.00000 -0.00005 0.00001 0.00003 -0.00004 -0.00003 0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00004 -0.00013 0.00006 0.00009 -0.00003 0.00011 -0.00006 0.00002 0.00001 -0.00006 -0.00002 -0.00089 -0.00086 -0.00090 0.00002 0.00013 0.00010 -0.00015 -0.00004 -0.00007 0.00036 0.00035 0.00038 0.00051 0.00050 0.00053 -0.00026 -0.00034 -0.00019 -0.00042 -0.00050 -0.00036 -0.00034 -0.00025 -0.00033 -0.00041 -0.00032 -0.00040 -0.00047 -0.00038 -0.00045 -0.00008 -0.00008 -0.00003 -0.00008 -0.00008 -0.00003 -0.00002 -0.00002 0.00002 0.00004 -0.00007 -0.00003 0.00019 0.00007 0.00011 0.00005 -0.00006 -0.00002 0.00051 0.00059 0.00049 0.00040 0.00049 0.00039 0.00039 0.00048 0.00038 -0.00005 -0.00004 -0.00003 -0.00015 -0.00014 -0.00013 -0.00016 -0.00015 -0.00014 -0.00001 -0.00005 -0.00003 0.00008 0.00003 0.00005 0.00011 0.00006 0.00008 -0.00054 -0.00057 -0.00061 -0.00057 -0.00059 -0.00063 -0.00067 -0.00070 -0.00074 0.00009 0.00011 0.00009 0.00011 0.00013 0.00011 0.00011 0.00013 0.00011 -0.00004 -0.00006 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00006 0.00005 0.00011 0.00008 0.00008 0.00014 0.00012 0.00012 0.00018 0.00000 -0.00001 -0.00011 -0.00001 0.00007 -0.00003 -0.00008 -0.00001 0.00001 0.00005 -0.00002 0.00005 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00005 0.00013 0.00001 0.00002 0.00015 0.00001 -0.00010 -0.00021 0.00006 0.00009 -0.00020 -0.00002 0.00031 0.00001 0.00003 -0.00011 0.00002 -0.00012 0.00019 0.00001 -0.00006 -0.00004 0.00005 -0.00003 -0.00010 0.00014 -0.00001 -0.00006 -0.00008 0.00000 -0.00013 0.00011 0.00014 -0.00003 0.00002 -0.00001 0.00001 -0.00009 0.00010 -0.00004 0.00005 0.00004 -0.00006 -0.00005 0.00005 -0.00002 0.00002 -0.00001 -0.00003 0.00006 -0.00005 0.00000 -0.00004 0.00003 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00022 0.00002 0.00027 -0.00009 0.00021 -0.00007 0.00004 0.00002 -0.00023 0.00004 -0.00130 -0.00122 -0.00119 -0.00070 -0.00055 -0.00060 -0.00051 -0.00035 -0.00041 0.00141 0.00150 0.00155 0.00123 0.00132 0.00137 -0.00069 -0.00073 -0.00050 -0.00045 -0.00049 -0.00025 -0.00024 -0.00011 -0.00017 -0.00024 -0.00010 -0.00016 -0.00024 -0.00010 -0.00016 0.00029 0.00035 0.00036 0.00022 0.00029 0.00030 0.00024 0.00030 0.00031 -0.00018 -0.00038 -0.00023 -0.00003 -0.00022 -0.00008 -0.00020 -0.00039 -0.00025 0.00103 0.00111 0.00098 0.00088 0.00096 0.00083 0.00077 0.00085 0.00072 -0.00011 -0.00009 -0.00005 -0.00024 -0.00023 -0.00018 -0.00032 -0.00031 -0.00027 0.00008 -0.00001 0.00002 0.00017 0.00009 0.00011 0.00017 0.00009 0.00011 -0.00148 -0.00152 -0.00156 -0.00149 -0.00153 -0.00157 -0.00161 -0.00165 -0.00170 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00008 0.00005 0.00006 0.00008 0.00006 0.00007 0.00090 0.00085 0.00093 0.00094 0.00089 0.00097 0.00098 0.00093 0.00101 2.78348 1.87200 2.84630 2.81583 2.77882 2.93881 2.95954 2.93058 2.93267 2.08411 2.08947 2.92834 2.09419 2.09657 2.92550 2.09807 2.09074 2.94009 2.08486 2.08775 2.09219 2.11109 2.92299 2.09589 2.09363 2.92356 2.09289 2.09537 2.09789 2.09259 2.91926 2.09449 2.11383 2.08305 2.09706 1.89995 1.91556 2.07638 2.00265 1.75131 1.97134 1.92330 1.94869 1.95672 1.90906 1.82988 1.96799 1.89790 1.95890 1.92462 1.88391 1.97734 1.91770 1.89152 1.92055 1.89175 1.86091 1.96587 1.90899 1.89409 1.88780 1.93975 1.86450 1.82548 1.95101 1.93036 1.95819 1.92746 1.87237 1.84126 1.92694 1.94582 1.95067 1.93405 1.86660 1.94507 1.91829 1.91373 1.90449 1.92374 1.85644 1.93905 1.91469 1.91459 1.92419 1.90920 1.86048 1.93610 1.90580 1.92481 1.90285 1.92744 1.86524 1.94440 1.90164 1.97228 1.89125 1.88201 1.86926 1.95334 1.81659 1.95220 1.93479 1.91050 1.89414 1.11962 -3.07310 -1.03156 0.61647 -1.46020 2.68204 2.97267 0.89600 -1.24494 -0.32722 -2.43750 1.77343 -2.71944 1.45346 -0.61879 2.66949 0.58388 -1.49167 -1.29449 2.90309 0.82754 -0.66125 -2.79742 1.39707 1.43187 -0.70430 -2.79299 -2.70212 1.44489 -0.64380 -3.07017 1.05704 -0.97006 1.25474 -0.90124 -2.92833 -0.92130 -3.07729 1.17880 3.12170 1.02189 -1.00617 -1.22677 2.95661 0.92855 0.94459 -1.15521 3.09991 0.48386 2.60671 -1.59135 2.62592 -1.53442 0.55071 -1.55622 0.56663 2.65176 0.94124 -1.17235 3.07605 3.09566 0.98208 -1.05272 -1.15874 3.01086 0.97607 -0.99438 -3.12638 1.11870 1.11758 -1.01443 -3.05253 -3.12410 1.02708 -1.01103 -0.10801 1.98671 -2.21637 -2.22613 -0.13141 1.94870 1.96916 -2.21930 -0.13919 -0.95240 1.14512 -3.09348 1.16922 -3.01644 -0.97185 -3.08142 -0.98391 1.06069 0.97843 -1.12085 3.11798 3.10490 1.00563 -1.03873 -1.13781 3.04610 1.00174 3.09325 1.07356 -1.01537 -1.09816 -3.11785 1.07640 0.91958 -1.10011 3.09414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.003539 0.000748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.574236e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 34 3 8 12 4 5 6 7 14 15 9 16 17 10 18 19 8 20 21 22 23 11 24 25 11 26 27 28 29 13 30 31 32 33 1.473 0.9906 1.5063 1.4901 1.4705 1.5552 1.5662 1.5508 1.5519 1.1028 1.1057 1.5496 1.1082 1.1095 1.5481 1.1102 1.1064 1.5558 1.1033 1.1048 1.1071 1.1172 1.5468 1.1091 1.1079 1.5471 1.1075 1.1088 1.1102 1.1074 1.5448 1.1083 1.1186 1.1023 1.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 3 3 8 2 2 2 4 4 5 3 3 3 7 7 14 3 3 3 9 9 16 3 3 3 10 10 18 4 4 4 8 8 20 2 2 2 7 7 22 5 5 5 11 11 24 6 6 6 11 11 26 9 9 9 10 10 28 2 2 2 13 13 30 1 1 1 12 12 32 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 34 8 12 12 4 5 6 5 6 6 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 108.8566 109.7463 118.9668 114.7422 100.3339 112.9489 110.2024 111.6635 112.1087 109.3763 104.8558 112.7584 108.7241 112.2364 110.2707 107.9461 113.2922 109.883 108.3655 110.039 108.3922 106.6251 112.6327 109.3787 108.5291 108.1549 111.1404 106.8317 104.5969 111.7849 110.609 112.1897 110.4271 107.2805 105.4949 110.4056 111.4866 111.7702 110.8075 106.951 111.4419 109.9077 109.6521 109.1222 110.2193 106.3672 111.0982 109.7037 109.6993 110.2448 109.3916 106.5979 110.9326 109.1927 110.284 109.024 110.4326 106.8721 111.4057 108.9546 113.0159 108.3594 107.8154 107.1057 111.9064 104.0871 111.8509 110.8545 109.4768 108.5236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 8 8 8 12 12 12 3 3 3 12 12 12 3 3 3 8 8 8 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 2 2 2 30 30 30 31 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 3 3 3 3 3 3 8 8 8 8 8 8 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 32 33 4 5 6 4 5 6 7 22 23 7 22 23 13 30 31 13 30 31 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 8 20 21 8 20 21 8 20 21 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 2 22 23 2 22 23 2 22 23 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 32 33 1 32 33 1 32 64.2244 -176.0062 -59.036 35.3611 -83.6318 153.704 170.3502 51.3574 -71.3068 -18.8291 -139.7447 101.5213 -155.8831 83.2014 -35.5327 152.9903 33.4957 -85.4377 -74.1429 166.3625 47.4291 -37.8728 -160.2741 80.0561 82.0538 -40.3475 -160.0174 -154.8068 82.7919 -36.878 -175.9241 60.5435 -55.6011 71.8787 -51.6537 -167.7983 -52.8003 -176.3327 67.5227 178.8706 58.5718 -57.6356 -70.2869 169.4143 53.2069 54.1323 -66.1665 177.6261 27.6638 149.2896 -91.234 150.4036 -87.9707 31.5057 -89.2086 32.4172 151.8936 53.9354 -67.165 176.2475 177.3822 56.2818 -60.3057 -66.3724 172.5272 55.9397 -56.978 -179.1281 64.096 64.0225 -58.1275 -174.9035 -179.008 58.8419 -57.934 -6.1038 113.9172 -126.8989 -127.4628 -7.4418 111.7421 112.917 -127.0619 -7.878 -54.5675 65.6104 -177.2416 66.9903 -172.8317 -55.6838 -176.5522 -56.3743 60.7737 56.0581 -64.2202 178.6461 177.8934 57.6151 -59.5187 -65.1965 174.5252 57.3915 177.1788 61.462 -58.2295 -62.9738 -178.6905 61.6179 52.6315 -63.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:11,9,10,7,5,6,4,8,12,13,3,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s2s7;s5;s6;s9s10;s2;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678879 0.000000 4.892943 1.478414 0.000000 5.973050 2.302103 1.541823 0.000000 5.253042 2.547624 1.552009 2.560380 0.000000 5.385677 2.492016 1.544653 2.535747 2.530137 0.000000 5.656730 2.369240 2.432216 1.522348 3.176479 3.770726 0.000000 4.171004 1.464909 2.375300 2.416154 3.099403 3.729327 1.521119 0.000000 6.689412 3.902107 2.573121 3.176351 1.531141 2.957163 4.133768 4.455994 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13228 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AuxInfo=1/0/N:11,9,10,7,5,6,4,8,12,13,3,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s2s7;s5;s6;s9s10;s2;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794905 0.000000 5.027334 1.506256 0.000000 6.144256 2.351120 1.555167 0.000000 5.480470 2.561504 1.566163 2.582570 0.000000 5.332531 2.507420 1.550803 2.576614 2.543516 0.000000 5.933487 2.424774 2.462621 1.551900 3.189363 3.827499 0.000000 4.443587 1.490079 2.450661 2.458839 3.234871 3.771357 1.555804 0.000000 6.882225 3.942063 2.602568 3.227081 1.549583 2.983736 4.181419 4.612861 0.000000 6.773285 3.897491 2.578662 3.192482 2.976439 1.548130 4.662025 4.988369 2.548711 0.000000 7.086721 4.407933 3.029880 3.822667 2.558547 2.552347 5.096326 5.414972 1.546791 1.547083 0.000000 2.500773 1.470453 2.564446 3.756796 3.069428 3.187055 3.747311 2.493324 4.514617 4.597867 4.880694 0.000000 1.472954 2.491329 3.849763 4.804858 4.590114 4.267633 4.601352 3.146545 6.024202 5.783623 6.276392 1.544797 0.000000 7.109279 3.337456 2.227499 1.102837 2.729451 3.051801 2.218107 3.399643 2.849371 3.126540 3.541669 4.653569 5.823819 0.000000 6.372115 2.740483 2.178334 1.105710 3.503087 2.640606 2.195448 2.952076 4.044610 3.290906 4.301233 4.164877 4.961477 1.786142 0.000000 5.708064 2.826834 2.204885 2.764438 1.108191 3.508407 2.846809 2.977789 2.192292 3.980533 3.517844 3.366470 4.824886 2.862109 3.828901 0.000000 4.865096 2.765421 2.186029 3.517364 1.109461 2.824389 4.012435 3.658681 2.171864 3.395593 2.835990 2.699198 4.231228 3.802195 4.335358 1.778349 0.000000 4.716785 2.738919 2.186374 3.523084 2.824359 1.110242 4.573974 4.183761 3.376865 2.168053 2.805277 2.864312 3.893259 4.052019 3.654729 3.840606 2.652157 0.000000 5.434539 2.716599 2.172456 2.748561 3.499506 1.106377 3.957386 3.888944 3.995436 2.203688 3.520921 3.521361 4.258441 3.375949 2.360390 4.345117 3.824206 1.779908 0.000000 6.575698 3.241826 3.395154 2.212789 4.263859 4.585912 1.103266 2.221318 5.149227 5.390479 5.987709 4.583163 5.188581 2.770512 2.414060 3.926696 5.101251 5.402589 4.492996 0.000000 6.466298 3.124859 2.978115 2.199090 3.160245 4.452311 1.104807 2.200215 4.035318 5.088980 5.216601 4.258533 5.258486 2.423253 3.072096 2.485044 4.024517 5.156281 4.785781 1.778185 0.000000 4.388776 2.143927 3.319645 3.181581 4.294153 4.422751 2.218987 1.107118 5.657775 5.739212 6.345605 2.956315 3.051774 4.186150 3.349887 4.084479 4.654200 4.805330 4.288280 2.386811 2.990664 0.000000 4.361490 2.165141 3.078702 3.274512 3.365107 4.493175 2.214360 1.117155 4.815390 5.651036 5.809262 2.632182 3.322730 4.047618 3.957091 2.828677 3.627472 4.755360 4.791488 2.922016 2.342622 1.787441 0.000000 7.616269 4.309837 2.911577 2.960834 2.191277 3.423591 3.929918 4.724358 1.109090 2.840396 2.178670 5.156412 6.617660 2.240248 3.766569 2.507611 3.091756 4.084078 4.264954 4.763223 3.695746 5.740241 5.005228 0.000000 7.340849 4.740210 3.551397 4.215486 2.187097 3.980089 4.968253 5.331386 1.107903 3.511447 2.191932 5.101066 6.643281 3.796042 5.103863 2.528855 2.475810 4.187242 5.034939 5.967279 4.630828 6.417314 5.330198 1.774836 0.000000 7.186774 4.689700 3.530226 4.171043 3.985150 2.186197 5.655273 5.890264 3.511727 1.107516 2.192226 5.244346 6.286226 4.147451 4.074093 5.032030 4.228515 2.485942 2.534481 6.322146 6.156042 6.549637 6.594978 3.846134 4.356869 0.000000 7.489551 4.237094 2.859506 2.888178 3.383189 2.187106 4.430215 5.077738 2.829068 1.108811 2.182211 5.207501 6.361934 2.571475 2.861560 4.206948 4.071482 3.088637 2.529318 5.004201 4.845350 5.792200 5.821477 2.670533 3.844813 1.776973 0.000000 6.677771 4.581652 3.427782 4.539583 2.841164 2.819821 5.703903 5.743334 2.180378 2.178442 1.110159 4.714460 6.073259 4.444361 5.020396 3.850084 2.667936 2.616397 3.829804 6.662395 5.844681 6.657379 6.042056 3.090865 2.497665 2.503427 3.092901 0.000000 8.181527 5.467776 4.038872 4.600605 3.519615 3.516311 5.917623 6.401715 2.192347 2.194504 1.107353 5.987171 7.379929 4.107250 5.025100 4.359626 3.843648 3.813628 4.370707 6.746590 5.960782 7.338013 6.797123 2.492420 2.541237 2.535870 2.509844 1.781090 0.000000 2.763717 2.109367 2.661737 4.100794 3.030202 2.783789 4.455924 3.422001 4.257532 4.095630 4.325270 1.108348 2.166430 4.885882 4.460097 3.629009 2.427412 2.119973 3.249590 5.343770 4.954965 3.949372 3.629300 5.054731 4.816675 4.590669 4.891045 3.968870 5.420116 0.000000 2.678067 2.167894 3.088069 4.230726 3.078888 3.962705 3.977752 2.722973 4.573134 5.214267 5.194132 1.118611 2.166812 5.010456 4.849683 3.093621 2.566888 3.637760 4.472204 4.886307 4.217234 3.314200 2.382657 5.251988 4.946370 5.949111 5.821370 4.979643 6.274994 1.791388 0.000000 2.043294 2.776321 4.269102 4.941276 5.026419 4.949412 4.400764 2.872291 6.528667 6.466506 6.967320 2.194055 1.102305 5.986918 5.107531 5.043096 4.812078 4.758657 4.881052 4.838453 5.030531 2.498169 2.936155 7.000830 7.145029 7.064868 6.911334 6.877585 8.065914 3.092166 2.529426 0.000000 2.148907 2.733176 3.968545 4.834231 4.987231 4.061985 4.844724 3.550403 6.300793 5.596258 6.333978 2.181980 1.109715 5.884355 4.747180 5.380575 4.725257 3.718450 3.793557 5.312283 5.667290 3.311495 4.018637 6.846497 7.042571 5.958068 6.144393 6.169666 7.408144 2.506015 3.090102 1.795489 0.000000 0.990624 4.073164 5.101265 6.368484 5.495179 5.152516 6.383377 4.983409 6.772896 6.510649 6.792649 2.716417 2.023393 7.282741 6.575185 5.884507 4.766060 4.371566 5.301091 7.095027 6.926355 5.048120 4.977480 7.595657 7.206724 6.803626 7.330412 6.262121 7.858266 2.563402 2.994721 2.875949 2.411064 0.000000 1.1319451 0.5042877 0.4166279 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= 170 170 170 170 171 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6921 LenP2D= 23569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.66D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.620323140795 -560.705816304678 -0.085493163883 -560.942215403138 -0.236399098460 -560.944488954273 -0.002273551135 -560.947951490752 -0.003462536479 -560.948012130397 -0.000060639645 -560.948023473705 -0.000011343309 -560.948456984116 -0.000433510410 -560.948457195460 -0.000000211345 -560.948457413121 -0.000000217660 -560.948457475509 -0.000000062388 -560.948457478110 -0.000000002601 -560.948457478272 -0.000000000162 -560.948457478300 -0.000000000028 -560.948457478291 0.000000000009 -560.948457478 15 5.589141680381e+02 -3.095635741066e+03 1.080696604296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 983040000 MDV= 872245686 LenX= 872245686 LenY= 872215661 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.13535231e-01 6.19269490e-03 -1.76004880e-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 8 7 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 0.025905967 -0.013144832 0.019502069 0.005593877 -0.006440445 -0.004083170 -0.013999394 0.000665437 -0.011891399 -0.010645631 0.003734875 -0.004630273 -0.000802129 -0.000555227 0.000969184 0.001559604 -0.000706003 -0.000138770 -0.004023857 0.014809653 0.005450026 0.005077831 0.010112042 -0.004446697 -0.000898434 0.000594823 0.002370500 -0.001061699 -0.001445576 -0.001719286 -0.005041885 -0.001426482 0.000801903 -0.001077406 0.005327286 -0.006513551 -0.002990767 0.005923265 -0.005541634 -0.006704152 -0.001340240 0.002176946 -0.001021473 -0.004852589 -0.004926833 0.004380074 0.005630437 0.003740195 0.005166541 -0.006314134 0.000135708 0.004322336 -0.007608203 0.002193019 0.005097842 0.004380366 -0.003256529 0.001107286 0.005239353 -0.001344529 -0.000734324 0.004564784 0.004429774 0.007741763 -0.001348412 -0.001219582 0.005877125 -0.002893530 0.011830992 -0.003852785 0.007452573 -0.001036859 -0.001702308 -0.001499553 0.007508478 -0.002729581 -0.004133174 -0.005931498 -0.003078667 0.006783349 -0.001726314 0.002918253 -0.007567977 0.001299412 -0.007790574 -0.001573570 0.001040586 -0.003837935 -0.005949263 -0.006126823 0.002563282 -0.001553931 0.013578714 0.000809169 0.003309473 0.003531654 -0.004738413 0.007621505 -0.010794929 -0.001389535 -0.015796082 -0.005230484 0.025905967 0.006459766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.961647920556 -560.961685543275 -0.000037622719 -560.961684445585 0.000001097690 -560.961686154976 -0.000001709391 -560.961686167793 -0.000000012818 -560.961686172419 -0.000000004626 -560.961686172529 -0.000000000110 -560.961686172546 -0.000000000018 -560.961686173 8 5.579797495824e+02 -3.066476413641e+03 1.066740248468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 983040000 MDV= 872245686 LenX= 872245686 LenY= 872215661 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= 14878 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 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 -18.752394 -13.977391 -9.932018 -9.927565 -9.913298 -9.911306 -9.891761 -9.888919 -9.887699 -9.887379 -9.886810 -9.884740 -9.883510 -0.917247 -0.838493 -0.742120 -0.707376 -0.667492 -0.661908 -0.639004 -0.590705 -0.558506 -0.543360 -0.524324 -0.500746 -0.465905 -0.444418 -0.439264 -0.421539 -0.410416 -0.399386 -0.384936 -0.377530 -0.368340 -0.351686 -0.344956 -0.343980 -0.328221 -0.326033 -0.321027 -0.303851 -0.297977 -0.295634 -0.285998 -0.278041 -0.271925 -0.263193 -0.260423 -0.252816 -0.212728 -0.151057 0.040981 0.074260 0.082349 0.088501 0.095997 0.102984 0.108077 0.109912 0.114182 0.116566 0.127088 0.131063 0.138928 0.154389 0.157254 0.163981 0.166994 0.173173 0.175760 0.180651 0.182751 0.186314 0.195057 0.204511 0.206599 0.217160 0.224639 0.225225 0.230785 0.235510 0.240835 0.248250 0.256307 0.259356 0.275799 0.284870 0.293589 0.300419 0.309806 0.319238 0.324454 0.336046 0.345250 0.354457 0.361731 0.369246 0.383326 0.395697 0.409970 0.418549 0.425452 0.430105 0.451538 0.455536 0.462506 0.471209 0.476849 0.498022 0.507028 0.528210 0.539805 0.552884 0.572142 0.590084 0.624542 0.640761 0.670954 0.688432 0.726494 0.754664 0.773804 0.820842 0.847096 0.876925 0.884106 0.914815 0.926248 0.932851 0.954620 0.961358 0.984311 0.991254 1.003222 1.035883 1.045285 1.051031 1.066772 1.095531 1.104155 1.118910 1.124178 1.138558 1.164755 1.170725 1.181738 1.201535 1.218465 1.236651 1.246947 1.254589 1.268431 1.347501 1.376345 1.404729 1.470541 1.495127 1.635402 1.662034 22.451287 22.533499 22.553127 22.608881 22.618576 22.624471 22.655552 22.679498 22.693879 22.702906 22.704842 31.610098 41.486208 29.119249 22.048077 15.959324 15.960612 15.957546 15.958827 15.957757 15.958264 15.958671 15.958049 15.956483 15.956970 15.956799 2.542780 1.643581 1.358863 1.428449 1.421816 1.417269 1.647374 1.465076 1.473915 1.354483 1.307653 1.422534 1.266013 1.323673 1.107958 1.006198 1.052864 1.117429 1.023433 1.151117 1.163111 1.172711 1.272236 1.254815 1.312819 1.145970 1.353543 1.325529 1.147798 1.339625 1.254787 1.201648 1.579523 1.623066 1.281453 1.350322 2.235148 1.736665 1.481930 1.100542 1.254048 1.094428 1.255941 1.116587 1.225588 1.109334 1.069859 1.201223 1.225768 1.310015 1.352702 1.350745 1.001912 1.222792 1.332026 1.426249 1.440842 1.225207 1.481811 1.226339 1.224806 1.416755 1.305877 1.269889 1.436078 1.347966 1.413621 1.479284 1.150895 1.227126 1.477839 1.370176 1.472280 1.239821 1.500137 1.375469 1.298488 1.659306 1.534390 1.551324 1.575696 1.764293 1.917305 2.202137 2.133486 1.880860 1.977756 2.105258 2.158836 2.880043 2.393783 2.447004 1.853339 2.286975 2.010611 2.315532 2.085524 2.257282 1.755397 1.960685 2.102683 1.895090 2.190296 1.935051 2.186941 2.215363 1.991983 1.922578 2.381297 2.480504 3.063912 2.831634 2.884656 2.886139 2.939688 2.888475 3.070299 2.949134 2.924490 3.069908 2.937357 3.126293 2.633486 2.680874 2.697370 2.615941 2.601738 2.643612 2.643022 2.651573 2.822449 2.744310 2.736300 2.744819 2.732960 2.845207 2.805881 2.736804 2.706586 2.945671 2.878638 2.868303 2.981419 3.025634 4.372355 4.460220 57.416854 57.411410 57.411975 57.405957 57.412689 57.390293 57.391487 57.369780 57.389034 57.381981 57.390862 80.070274 105.851822 5.579797495824D+02 PT2254.400S Mon Jan 8 23:04:53 2018 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 O N 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 -0.420210 -0.148823 0.556922 -0.595971 -0.506141 -0.537354 -0.501037 -0.423840 -0.427310 -0.400643 -0.398235 -0.402540 -0.378434 0.224423 0.239734 0.216667 0.209631 0.195578 0.224258 0.231881 0.224490 0.220345 0.194212 0.206560 0.199683 0.196029 0.217844 0.194519 0.206991 0.199175 0.207526 0.239149 0.202398 0.332521 0.00000 -9.91131 -9.89176 -9.88892 -9.88770 -9.88738 -9.88681 -9.88474 -9.88351 -0.91725 -0.83849 -0.74212 -0.70738 -0.66749 -0.66191 -0.63900 -0.59071 -0.55851 -0.54336 -0.52432 -0.50075 -0.46590 -0.44442 -0.43926 -0.42154 -0.41042 -0.39939 -0.38494 -0.37753 -0.36834 -0.35169 -0.34496 -0.34398 -0.32822 -0.32603 -0.32103 -0.30385 -0.29798 -0.29563 -0.28600 -0.27804 -0.27192 -0.26319 -0.26042 -0.25282 -0.21273 -0.15106 0.04098 0.07426 0.08235 0.08850 0.09600 0.10298 0.10808 0.10991 0.11418 0.11657 0.12709 0.13106 0.13893 0.15439 0.15725 0.16398 0.16699 0.17317 0.17576 0.18065 0.18275 0.18631 0.19506 0.20451 0.20660 0.21716 0.22464 0.22522 0.23078 0.23551 0.24083 0.24825 0.25631 0.25936 0.27580 0.28487 0.29359 0.30042 0.30981 0.31924 0.32445 0.33605 0.34525 0.35446 0.36173 0.36925 0.38333 0.39570 0.40997 0.41855 0.42545 0.43011 0.45154 0.45554 0.46251 0.47121 0.47685 0.49802 0.50703 0.52821 0.53981 0.55288 0.57214 0.59008 0.62454 0.64076 0.67095 0.68843 0.72649 0.75466 0.77380 0.82084 0.84710 0.87693 0.88411 0.91482 0.92625 0.93285 0.95462 0.96136 0.98431 0.99125 1.00322 1.03588 1.04528 1.05103 1.06677 1.09553 1.10415 1.11891 1.12418 1.13856 1.16476 1.17072 1.18174 1.20153 1.21847 1.23665 1.24695 1.25459 1.26843 1.34750 1.37635 1.40473 1.47054 1.49513 1.63540 1.66203 22.45129 22.53350 22.55313 22.60888 22.61858 22.62447 22.65555 22.67950 22.69388 22.70291 22.70484 31.61010 41.48621 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85948 0.94815 0.90678 1.17315 0.96216 1.29509 0.45156 0.19754 0.51200 1.15934 0.83087 0.81515 0.82189 0.90164 0.89379 1.22589 0.08833 0.04046 0.40538 1.17447 0.81393 0.73211 0.50355 0.76654 0.88243 0.87303 -0.15422 -0.01878 -0.04797 1.17430 0.81412 0.72365 0.65246 0.90090 0.84701 0.91227 0.21240 0.09425 0.21862 1.17430 0.81415 0.72068 0.65534 0.86649 0.91114 0.88007 0.08274 0.21938 0.14193 1.17431 0.81412 0.72341 0.64700 0.86660 0.89535 0.89434 0.10107 0.19135 0.19239 1.17429 0.81422 0.72314 0.63218 0.84493 0.89952 0.91349 0.09122 0.18264 0.21503 1.17436 0.81422 0.73216 0.62259 0.90491 0.79765 0.91750 0.14089 0.06349 0.21459 1.17430 0.81423 0.72167 0.63402 0.86279 0.89296 0.89684 0.10093 0.16103 0.14939 1.17430 0.81424 0.72152 0.63614 0.86286 0.91319 0.87862 0.09521 0.18364 0.11145 1.17431 0.81428 0.72336 0.62484 0.91069 0.88529 0.85518 0.17581 0.16122 0.06286 1.17433 0.81418 0.73466 0.62263 0.86669 0.85687 0.91337 0.05860 0.14057 0.18229 1.17444 0.81416 0.74453 0.61604 0.84369 0.81520 0.91425 0.10396 0.15338 0.17826 0.51683 0.26471 0.51436 0.25694 0.51614 0.27542 0.51567 0.28028 0.51557 0.29926 0.51365 0.26659 0.51558 0.25810 0.51635 0.26297 0.51847 0.26692 0.51422 0.29823 0.51511 0.28784 0.51443 0.29026 0.51494 0.29212 0.51528 0.27647 0.51357 0.29918 0.51523 0.28205 0.51694 0.29336 0.51067 0.28863 0.51876 0.25502 0.51337 0.28612 0.49205 0.17775 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 O N 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 -0.438293 -0.182750 0.474910 -0.549988 -0.466211 -0.499929 -0.490661 -0.382361 -0.408157 -0.391178 -0.387836 -0.364188 -0.357924 0.218454 0.228703 0.208431 0.204049 0.185170 0.219756 0.226314 0.220684 0.214605 0.187554 0.197056 0.195306 0.192934 0.208253 0.187255 0.202715 0.189694 0.200695 0.226216 0.200516 0.330207 0.00000 -9.79011583e-01 5.79620429e-03 -5.43391038e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4884 0.0147 -0.1381 2.4923 -95.5667 -75.4179 -82.3747 2.1425 -2.4823 1.9058 -11.1136 9.0352 2.0784 2.1425 -2.4823 1.9058 -76.3773 -15.5782 -2.6976 13.7976 22.6712 -12.6507 0.6459 1.2436 -5.1076 5.9174 -2835.3112 -930.7679 -447.7833 139.3974 -27.1240 -47.5325 -23.5826 17.4685 -22.8960 -552.7931 -485.5280 -240.9975 13.6615 -7.2269 5.7285 0 -560.9616862 9.844E-9 1.372E-5 -8.2626881,6.7174281,1.54526,1.5928788,-1.8455286,1.4169181 C01 [X(C11H21N1O1)] -0.9790116 0.0057962 -0.0543391 @ 0.000007019 -0.000000002 -0.000050773 -0.000042995 0.000016947 -0.000014483 0.000039001 0.000012799 0.000012900 -0.000005116 -0.000027965 -0.000021533 0.000022796 0.000010906 -0.000019110 -0.000016193 -0.000002790 0.000008653 0.000013582 0.000019692 0.000024105 0.000003482 -0.000032588 -0.000003018 -0.000009317 -0.000008194 -0.000003164 0.000008143 -0.000004064 0.000009557 0.000000173 0.000011836 0.000007313 0.000031219 -0.000021825 -0.000012789 0.000014804 -0.000024665 0.000018056 -0.000013857 0.000004967 -0.000002321 -0.000016031 0.000015815 0.000010247 0.000010917 0.000007790 -0.000003452 -0.000005664 0.000003648 0.000015927 0.000006804 -0.000001313 -0.000001995 -0.000004023 -0.000001399 0.000006167 -0.000008543 -0.000002068 -0.000003097 -0.000003141 0.000001722 -0.000020312 0.000001480 -0.000000626 -0.000008836 0.000011726 0.000001182 -0.000006093 -0.000002125 0.000002660 0.000006507 0.000009398 0.000006568 0.000008798 -0.000002747 0.000001525 0.000007172 -0.000005863 0.000005249 0.000005747 -0.000005209 0.000001584 0.000008124 -0.000000576 0.000001696 0.000012151 -0.000002336 -0.000005220 0.000009950 -0.000018662 0.000010317 -0.000010232 -0.000002221 -0.000007277 -0.000001796 -0.000010953 0.000004585 -0.000007592 -0.000004973 -0.000001490 0.000019223 162.12379999999996 AuxInfo=1/0/N:11,9,10,7,5,6,4,8,12,13,3,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s2s7;s5;s6;s9s10;s2;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000226622 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:11,9,10,7,5,6,4,8,12,13,3,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s2s7;s5;s6;s9s10;s2;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11838.inp" -scrdir="/scratch/" chk=000226622-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 000226622 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000058 0.022857 0.007827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.140121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.7947406025 172 396 172 51 51 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 34 34 34 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 0 162.12379999999996 AuxInfo=1/0/N:11,9,10,7,5,6,4,8,12,13,3,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s2s7;s5;s6;s9s10;s2;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794905 0.000000 5.027334 1.506256 0.000000 6.144256 2.351120 1.555167 0.000000 5.480470 2.561503 1.566163 2.582570 0.000000 5.332531 2.507419 1.550803 2.576614 2.543516 0.000000 5.933487 2.424774 2.462620 1.551900 3.189362 3.827499 0.000000 4.443586 1.490079 2.450661 2.458839 3.234871 3.771357 1.555805 0.000000 6.882225 3.942063 2.602568 3.227081 1.549583 2.983736 4.181419 4.612861 0.000000 6.773286 3.897491 2.578662 3.192482 2.976439 1.548130 4.662024 4.988369 2.548711 0.000000 7.086721 4.407933 3.029881 3.822667 2.558547 2.552348 5.096326 5.414972 1.546791 1.547083 0.000000 2.500774 1.470452 2.564446 3.756796 3.069428 3.187055 3.747310 2.493324 4.514617 4.597867 4.880695 0.000000 1.472954 2.491328 3.849763 4.804857 4.590114 4.267632 4.601352 3.146544 6.024202 5.783623 6.276392 1.544797 0.000000 7.109279 3.337456 2.227499 1.102838 2.729450 3.051801 2.218106 3.399643 2.849370 3.126540 3.541669 4.653569 5.823819 0.000000 6.372115 2.740483 2.178333 1.105710 3.503087 2.640606 2.195448 2.952076 4.044610 3.290905 4.301232 4.164877 4.961477 1.786143 0.000000 5.708064 2.826835 2.204885 2.764439 1.108191 3.508407 2.846809 2.977789 2.192292 3.980533 3.517844 3.366470 4.824886 2.862108 3.828901 0.000000 4.865096 2.765421 2.186030 3.517364 1.109461 2.824389 4.012434 3.658681 2.171865 3.395594 2.835990 2.699198 4.231227 3.802195 4.335358 1.778349 0.000000 4.716785 2.738919 2.186374 3.523084 2.824359 1.110241 4.573974 4.183761 3.376865 2.168053 2.805277 2.864312 3.893259 4.052019 3.654728 3.840606 2.652158 0.000000 5.434539 2.716599 2.172456 2.748561 3.499506 1.106378 3.957387 3.888944 3.995436 2.203688 3.520921 3.521362 4.258440 3.375950 2.360390 4.345117 3.824206 1.779907 0.000000 6.575699 3.241827 3.395154 2.212789 4.263858 4.585912 1.103266 2.221318 5.149226 5.390478 5.987709 4.583163 5.188581 2.770511 2.414061 3.926695 5.101251 5.402589 4.492997 0.000000 6.466298 3.124859 2.978115 2.199090 3.160244 4.452310 1.104806 2.200216 4.035318 5.088979 5.216601 4.258533 5.258485 2.423253 3.072096 2.485044 4.024516 5.156281 4.785781 1.778184 0.000000 4.388776 2.143928 3.319644 3.181580 4.294153 4.422751 2.218987 1.107118 5.657775 5.739212 6.345605 2.956315 3.051774 4.186149 3.349887 4.084479 4.654200 4.805330 4.288281 2.386812 2.990663 0.000000 4.361490 2.165142 3.078702 3.274512 3.365108 4.493175 2.214360 1.117155 4.815391 5.651036 5.809262 2.632182 3.322729 4.047618 3.957092 2.828677 3.627472 4.755360 4.791489 2.922016 2.342622 1.787441 0.000000 7.616268 4.309837 2.911577 2.960835 2.191277 3.423590 3.929918 4.724358 1.109090 2.840396 2.178670 5.156412 6.617659 2.240248 3.766569 2.507611 3.091756 4.084077 4.264954 4.763223 3.695746 5.740241 5.005228 0.000000 7.340850 4.740210 3.551398 4.215486 2.187098 3.980089 4.968253 5.331387 1.107903 3.511447 2.191932 5.101066 6.643281 3.796042 5.103863 2.528855 2.475810 4.187242 5.034939 5.967279 4.630829 6.417314 5.330199 1.774836 0.000000 7.186773 4.689699 3.530225 4.171043 3.985150 2.186197 5.655273 5.890263 3.511727 1.107515 2.192225 5.244346 6.286225 4.147451 4.074093 5.032029 4.228515 2.485941 2.534481 6.322146 6.156042 6.549636 6.594977 3.846133 4.356868 0.000000 7.489551 4.237094 2.859506 2.888178 3.383190 2.187107 4.430215 5.077739 2.829067 1.108811 2.182211 5.207501 6.361934 2.571476 2.861560 4.206948 4.071483 3.088638 2.529318 5.004201 4.845350 5.792201 5.821477 2.670532 3.844813 1.776973 0.000000 6.677771 4.581652 3.427782 4.539583 2.841165 2.819821 5.703903 5.743334 2.180379 2.178442 1.110159 4.714460 6.073259 4.444361 5.020396 3.850085 2.667937 2.616397 3.829804 6.662395 5.844682 6.657380 6.042057 3.090865 2.497665 2.503427 3.092901 0.000000 8.181527 5.467776 4.038872 4.600605 3.519614 3.516311 5.917622 6.401715 2.192347 2.194504 1.107353 5.987171 7.379928 4.107250 5.025100 4.359626 3.843648 3.813627 4.370706 6.746590 5.960782 7.338012 6.797123 2.492419 2.541237 2.535870 2.509844 1.781089 0.000000 2.763717 2.109366 2.661737 4.100793 3.030201 2.783788 4.455923 3.422000 4.257532 4.095630 4.325270 1.108348 2.166430 4.885882 4.460096 3.629009 2.427412 2.119973 3.249590 5.343770 4.954964 3.949372 3.629300 5.054730 4.816675 4.590668 4.891045 3.968870 5.420116 0.000000 2.678067 2.167894 3.088069 4.230726 3.078888 3.962705 3.977752 2.722972 4.573134 5.214268 5.194132 1.118611 2.166812 5.010456 4.849683 3.093621 2.566888 3.637760 4.472204 4.886307 4.217234 3.314200 2.382657 5.251988 4.946371 5.949111 5.821371 4.979643 6.274994 1.791388 0.000000 2.043294 2.776322 4.269102 4.941276 5.026419 4.949412 4.400764 2.872290 6.528667 6.466506 6.967320 2.194056 1.102305 5.986919 5.107531 5.043097 4.812078 4.758657 4.881053 4.838453 5.030530 2.498170 2.936155 7.000830 7.145029 7.064868 6.911335 6.877585 8.065915 3.092167 2.529426 0.000000 2.148907 2.733175 3.968545 4.834230 4.987231 4.061984 4.844724 3.550401 6.300793 5.596258 6.333978 2.181980 1.109714 5.884355 4.747180 5.380575 4.725256 3.718450 3.793557 5.312283 5.667289 3.311495 4.018636 6.846497 7.042571 5.958067 6.144394 6.169666 7.408144 2.506015 3.090102 1.795489 0.000000 0.990623 4.073164 5.101265 6.368484 5.495179 5.152516 6.383377 4.983408 6.772897 6.510649 6.792650 2.716417 2.023393 7.282741 6.575184 5.884508 4.766061 4.371567 5.301092 7.095027 6.926355 5.048120 4.977479 7.595657 7.206724 6.803626 7.330412 6.262122 7.858266 2.563403 2.994721 2.875949 2.411064 0.000000 C11H21NO 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 0 162.12379999999996 AuxInfo=1/0/N:11,9,10,7,5,6,4,8,12,13,3,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s2s7;s5;s6;s9s10;s2;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1319452 0.5042877 0.4166279 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= 7260 NPrTT= 35847 LenC2= 6921 LenP2D= 23569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.66D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.660661421018 -560.736485582380 -0.075824161362 -560.954433990927 -0.217948408547 -560.956723591612 -0.002289600686 -560.961339184700 -0.004615593087 -560.961427748711 -0.000088564011 -560.961439994792 -0.000012246081 -560.961678224706 -0.000238229914 -560.961678302013 -0.000000077307 -560.961678556803 -0.000000254790 -560.961678598585 -0.000000041782 -560.961678602362 -0.000000003777 -560.961678602484 -0.000000000122 -560.961678602490 -0.000000000005 -560.961678602521 -0.000000000032 -560.961678603 15 5.579797577570e+02 -3.066476443710e+03 1.066740266748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 939524096 MDV= 828729490 LenX= 828729490 LenY= 828699465 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283473. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.17D-15 1.00D-09 XBig12= 1.10D+02 2.17D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.17D-15 1.00D-09 XBig12= 7.44D+00 4.71D-01. 102 vectors produced by pass 2 Test12= 6.17D-15 1.00D-09 XBig12= 1.72D-02 1.31D-02. 102 vectors produced by pass 3 Test12= 6.17D-15 1.00D-09 XBig12= 3.91D-06 1.76D-04. 42 vectors produced by pass 4 Test12= 6.17D-15 1.00D-09 XBig12= 2.49D-10 3.11D-06. 3 vectors produced by pass 5 Test12= 6.17D-15 1.00D-09 XBig12= 2.10D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 453 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.415 3.367 124.671 1.237 0.058 107.368 198.521 -0.176 198.840 5.018 -2.056 180.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1914.400S Mon Jan 8 23:13:35 2018 -18.75240 -13.97740 -9.93202 -9.92756 -9.91330 -9.91130 -9.89175 -9.88892 -9.88770 -9.88738 -9.88680 -9.88474 -9.88351 -0.91725 -0.83849 -0.74212 -0.70737 -0.66749 -0.66191 -0.63901 -0.59070 -0.55851 -0.54336 -0.52432 -0.50075 -0.46591 -0.44442 -0.43926 -0.42153 -0.41042 -0.39939 -0.38494 -0.37753 -0.36834 -0.35168 -0.34496 -0.34398 -0.32822 -0.32603 -0.32103 -0.30385 -0.29798 -0.29563 -0.28599 -0.27804 -0.27192 -0.26319 -0.26042 -0.25282 -0.21273 -0.15106 0.04098 0.07426 0.08236 0.08850 0.09599 0.10298 0.10808 0.10992 0.11419 0.11657 0.12709 0.13106 0.13893 0.15439 0.15725 0.16399 0.16699 0.17317 0.17576 0.18065 0.18275 0.18631 0.19506 0.20451 0.20660 0.21717 0.22464 0.22522 0.23078 0.23552 0.24084 0.24825 0.25631 0.25936 0.27579 0.28487 0.29359 0.30042 0.30982 0.31924 0.32448 0.33604 0.34525 0.35445 0.36174 0.36925 0.38332 0.39570 0.40997 0.41855 0.42546 0.43010 0.45154 0.45554 0.46250 0.47121 0.47685 0.49802 0.50703 0.52821 0.53982 0.55289 0.57213 0.59009 0.62455 0.64079 0.67096 0.68843 0.72647 0.75465 0.77380 0.82084 0.84709 0.87693 0.88410 0.91482 0.92625 0.93285 0.95462 0.96137 0.98431 0.99126 1.00322 1.03588 1.04529 1.05103 1.06678 1.09553 1.10416 1.11891 1.12418 1.13855 1.16475 1.17072 1.18175 1.20153 1.21846 1.23665 1.24693 1.25458 1.26842 1.34749 1.37635 1.40473 1.47053 1.49513 1.63542 1.66204 22.45129 22.53350 22.55313 22.60888 22.61858 22.62447 22.65555 22.67950 22.69388 22.70291 22.70484 31.61009 41.48620 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 O N 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 -0.438291 -0.182938 0.475141 -0.549784 -0.466743 -0.499907 -0.490649 -0.382365 -0.407856 -0.391220 -0.387949 -0.364024 -0.357941 0.218418 0.228630 0.208511 0.204134 0.185172 0.219766 0.226308 0.220661 0.214600 0.187547 0.197004 0.195277 0.192938 0.208279 0.187289 0.202719 0.189660 0.200681 0.226205 0.200516 0.330212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.108079 -0.182938 0.475141 -0.102737 -0.054098 -0.094969 -0.043680 0.019782 -0.015575 0.009998 0.002059 0.026317 0.068780 0.00000 -9.76770166e-01 -4.57631712e-02 -7.03886503e-02 1.37414605e+02 3.36688805e+00 1.24671355e+02 1.23660194e+00 5.76839739e-02 1.07368053e+02 -16.4372 -0.0010 -0.0009 -0.0006 1.8701 13.2713 60.1798 63.3816 80.2206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.7643 63.0072 80.1727 98.7275 135.5395 141.1014 210.2943 239.0058 266.7914 285.5419 305.4274 329.1228 345.5997 382.6625 432.5601 439.7475 465.7830 528.3731 591.4358 642.5626 696.1623 774.9162 802.5469 806.9623 825.1738 840.6890 857.3240 904.6593 913.3620 924.0764 931.4424 950.9618 970.3231 992.0928 1029.6230 1043.9405 1049.4760 1058.2183 1066.9719 1076.7491 1097.2049 1102.3840 1133.3638 1157.3634 1163.5785 1188.4793 1199.2186 1206.2302 1211.2458 1237.3759 1251.3089 1267.2604 1281.8779 1285.2569 1290.4818 1303.9588 1315.9647 1320.9059 1331.2084 1336.1566 1337.6714 1351.4590 1352.6995 1358.9931 1384.3622 1453.7959 1458.5365 1460.7224 1461.6908 1470.9108 1471.4576 1479.3263 1480.2769 1486.2434 1506.4387 2870.0642 2878.2856 2959.5933 2962.6635 2964.7303 2972.2301 2973.3983 2977.6701 2989.4546 3003.8220 3005.6669 3013.8444 3017.2585 3024.4957 3028.3282 3033.6507 3043.1886 3067.0682 3083.9295 3085.5444 3559.3834 2.9701 2.4629 2.9228 2.1595 2.5109 2.6186 2.3661 2.2774 3.6748 2.2671 1.3078 2.1770 2.2401 2.3246 2.6303 3.2160 2.0497 2.6305 2.4924 3.3901 2.7636 1.4926 1.6377 1.2023 2.6509 1.6538 1.6609 2.2592 1.7815 1.6733 2.0571 2.8034 2.2507 2.5767 1.8821 2.0809 2.6812 1.8051 2.0513 1.1730 1.7328 1.8075 1.7241 1.4131 2.5286 2.2860 1.4996 1.4976 1.5384 1.4957 1.3086 1.2462 1.4866 1.1726 1.2692 1.2637 1.5587 1.6153 1.4022 1.3991 1.4463 1.4658 1.4729 1.3096 1.2690 1.0853 1.0874 1.0892 1.0821 1.0830 1.0875 1.0870 1.0879 1.0873 1.0874 1.0682 1.0719 1.0623 1.0625 1.0600 1.0633 1.0621 1.0669 1.0896 1.0879 1.0615 1.0666 1.0964 1.0971 1.0998 1.0996 1.1022 1.0997 1.1034 1.0989 1.0662 0.0063 0.0058 0.0111 0.0124 0.0272 0.0307 0.0617 0.0766 0.1541 0.1089 0.0719 0.1389 0.1576 0.2006 0.2900 0.3664 0.2620 0.4327 0.5137 0.8247 0.7891 0.5281 0.6215 0.4613 1.0635 0.6886 0.7193 1.0894 0.8756 0.8419 1.0515 1.4937 1.2485 1.4942 1.1756 1.3361 1.7399 1.1910 1.3759 0.8013 1.2291 1.2942 1.3048 1.1152 2.0171 1.9025 1.2707 1.2838 1.3298 1.3492 1.2072 1.1792 1.4392 1.1412 1.2453 1.2659 1.5904 1.6606 1.4641 1.4717 1.5248 1.5774 1.5879 1.4251 1.4329 1.3515 1.3629 1.3693 1.3622 1.3805 1.3874 1.4016 1.4046 1.4151 1.4539 5.1844 5.2321 5.4823 5.4945 5.4896 5.5342 5.5327 5.5737 5.7375 5.7835 5.6499 5.7082 5.8809 5.9131 5.9425 5.9621 6.0139 6.0949 6.1828 6.1641 7.9585 0.3502 1.7580 2.4781 4.3128 1.0964 0.4732 0.4227 1.6959 3.1574 10.8539 100.5324 34.3140 16.8500 13.5833 3.6484 2.6454 2.8977 2.6471 4.0597 4.3409 1.3186 2.2568 2.5166 3.6521 0.6873 7.1059 4.2033 7.3614 11.4775 3.2974 0.8289 47.7883 45.7610 22.6238 8.3385 3.7977 5.3160 1.0145 6.1236 0.5737 58.0898 17.0418 1.6995 15.1813 7.8742 13.9922 19.1215 4.5531 9.6605 2.5206 3.8874 0.5246 0.3447 0.6349 5.5870 0.8446 12.1827 5.0898 0.1103 4.2797 0.4769 1.8954 5.1912 16.8796 4.1945 0.5161 7.2941 8.0523 2.2010 24.8145 0.7569 4.6371 7.8035 5.5742 2.8274 62.5714 96.9475 14.4324 35.1997 57.3402 28.6235 28.9564 54.9090 52.1508 16.3078 31.6375 27.4825 78.3824 82.6439 23.1798 16.4239 119.3500 26.4076 55.4369 38.2548 6.5657 8 7 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 0.01 0.07 0.18 -0.01 -0.03 -0.09 -0.01 0.00 -0.03 -0.03 0.03 0.08 0.05 -0.07 -0.02 -0.08 0.06 -0.07 0.03 -0.02 0.06 0.07 -0.01 -0.21 0.06 -0.08 0.05 -0.08 0.07 0.00 0.00 -0.02 0.00 -0.03 -0.02 -0.04 0.02 -0.01 0.05 0.00 0.03 0.16 -0.10 0.09 0.07 0.09 -0.12 0.02 0.07 -0.10 -0.09 -0.07 0.05 -0.15 -0.13 0.12 -0.07 -0.07 0.06 0.16 0.15 -0.16 0.15 -0.08 -0.02 -0.41 0.31 0.02 -0.30 0.04 -0.06 0.13 0.11 -0.14 0.04 -0.12 0.12 -0.04 -0.10 0.10 0.09 0.02 -0.04 -0.08 0.00 -0.02 0.05 -0.01 -0.02 -0.06 -0.08 -0.01 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